# Electronic Supplementary Material (ESI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2023 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-1-H2Oa _audit_block_doi 10.5517/ccdc.csd.cc2bzp56 _database_code_depnum_ccdc_archive 'CCDC 2174438' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2022-05-23 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; # start Validation Reply Form _vrf_THETM01_Ti16L4-1-H2Oa ; PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5558 RESPONSE: A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data parameter ratio that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this. ; _vrf_RINTA01_Ti16L4-1-H2Oa ; PROBLEM:The value of Rint is greater than 0.18 Rint given 0.188 RESPONSE:After the crystal was immersed in acid and alkali, cracks appeared on the surface of the crystal, and the high-angle diffraction points disappeared, resulting in poor diffraction data collected. ; _vrf_PLAT020_Ti16L4-1-H2Oa ; PROBLEM:The value of Rint is greater than 0.12 Rint given 0.188 RESPONSE:After the crystal was immersed in acid and alkali, cracks appeared on the surface of the crystal, and the high-angle diffraction points disappeared, resulting in poor diffraction data collected ; _vrf_PLAT082_Ti16L4-1-H2Oa ; PROBLEM:The value of Rint is greater than 0.12 Rint given 0.188 RESPONSE:After the crystal was immersed in acid and alkali, cracks appeared on the surface of the crystal, and the high-angle diffraction points disappeared, resulting in poor diffraction data collected. ; _vrf_PLAT084_Ti16L4-1-H2Oa ; PROBLEM:High wR2 Value (i.e. > 0.25) ................... 0.44 Report RESPONSE:After the crystal was immersed in acid and alkali, cracks appeared on the surface of the crystal, and the high-angle diffraction points disappeared, resulting in poor diffraction data collected. ; _vrf_PLAT341_Ti16L4-1-H2Oa ; PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02979 Ang RESPONSE:This error is due to the presence of many disordered isopropyl groups and solvent molecules in the structure. ; # end Validation Reply Form _audit_creation_date 2022-05-23 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _shelxl_version_number 2013-2 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C184 H210 O39 Ti8' _chemical_formula_sum 'C184 H210 O39 Ti8' _chemical_formula_weight 3428.71 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3611 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 39.32(4) _cell_length_b 32.41(4) _cell_length_c 37.78(3) _cell_angle_alpha 90 _cell_angle_beta 115.25(3) _cell_angle_gamma 90 _cell_volume 43536(74) _cell_formula_units_Z 8 _cell_measurement_reflns_used 9414 _cell_measurement_temperature 150 _cell_measurement_theta_max 42.126 _cell_measurement_theta_min 3.088 _shelx_estimated_absorpt_T_max 0.609 _shelx_estimated_absorpt_T_min 0.460 _exptl_absorpt_coefficient_mu 1.836 _exptl_absorpt_correction_T_max 0.7483 _exptl_absorpt_correction_T_min 0.4553 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1693 before and 0.1084 after correction. The Ratio of minimum to maximum transmission is 0.6084. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.046 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 14416 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1877 _diffrn_reflns_av_unetI/netI 0.2491 _diffrn_reflns_Laue_measured_fraction_full 0.571 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 111052 _diffrn_reflns_point_group_measured_fraction_full 0.571 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 42.318 _diffrn_reflns_theta_min 2.359 _diffrn_ambient_temperature 150 _diffrn_detector CCD _diffrn_detector_area_resol_mean 28.5714 _diffrn_detector_type 'Rigaku Saturn724+' _diffrn_measured_fraction_theta_full 0.571 _diffrn_measured_fraction_theta_max 0.975 _diffrn_measurement_device 'AFC12 (Right): Kappa 3 circle' _diffrn_measurement_device_type Rigaku_AFC12K_724P_007HF_Mo _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_specimen_support 'Mitegen 50um' _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator Confocal _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34138 _diffrn_source 'Rotating Anode' _diffrn_source_current 2.86 _diffrn_source_power 0.1997996 _diffrn_source_target Mo _diffrn_source_type 'Rotating Anode' _diffrn_source_voltage 69.86 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 10323 _reflns_number_total 22518 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_collection ; CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011) ; _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2013/2 (Sheldrick, 2015)' _computing_structure_solution ? _refine_diff_density_max 0.907 _refine_diff_density_min -0.389 _refine_diff_density_rms 0.084 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2115 _refine_ls_number_reflns 22518 _refine_ls_number_restraints 536 _refine_ls_R_factor_all 0.2195 _refine_ls_R_factor_gt 0.1598 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3794 _refine_ls_wR_factor_ref 0.4374 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances O4-C23 1.27 with sigma of 0.01 C44-C23 1.45 with sigma of 0.01 C44-O15 1.27 with sigma of 0.01 O1-C30 1.27 with sigma of 0.01 O2-C51 1.27 with sigma of 0.01 C30-C51 1.45 with sigma of 0.01 C5-C2 1.45 with sigma of 0.01 C10-C11 2.2 with sigma of 0.01 C60-C61 1.45 with sigma of 0.01 C59-C61 1.45 with sigma of 0.01 C45-C61 1.45 with sigma of 0.01 C40-C6 1.45 with sigma of 0.01 C2-C4 1.45 with sigma of 0.01 C41-C11 1.45 with sigma of 0.01 C41-C10 1.45 with sigma of 0.01 C14-C15 1.45 with sigma of 0.01 C17-C15 1.45 with sigma of 0.01 C22-C35 1.45 with sigma of 0.01 C9-C11 2.5 with sigma of 0.01 C5-C4 2.2 with sigma of 0.01 C45-C59 2.4 with sigma of 0.01 C7-C8 2.4 with sigma of 0.01 C45-C60 2.6 with sigma of 0.01 C13-C74 2.2 with sigma of 0.01 C12-C72 1.45 with sigma of 0.01 C03A-C037 1.45 with sigma of 0.01 C03N-C05P 1.45 with sigma of 0.01 C03W-C04I 1.45 with sigma of 0.01 C61-C04U 1.45 with sigma of 0.01 H13B-H02O 2.2 with sigma of 0.01 H36-H45B 2.2 with sigma of 0.01 C63-C65 1.45 with sigma of 0.01 C04N-C04S 1.35 with sigma of 0.01 H03K-H68A 2 with sigma of 0.01 H10B-H11B 2 with sigma of 0.01 C04H-C04U 1.35 with sigma of 0.01 H14B-H16C 2 with sigma of 0.01 H05C-H05G 2 with sigma of 0.01 3. Uiso/Uaniso restraints and constraints C2 \\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C11 \\sim C41: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C59 \\sim C60 \\sim C45 \\sim C61 \\sim C04U \\sim C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C49 \\sim C50 \\sim C46 \\sim C20: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C6 \\sim C7 \\sim C8 \\sim C40: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C62 \\sim C63 \\sim C65 \\sim C64: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C25 \\sim C24 \\sim C66 \\sim C27: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O2 \\sim C51: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C67 \\sim C68 \\sim C71 \\sim C53: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C72 \\sim C13 \\sim C74 \\sim C12: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C30 \\sim O5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C2 \\sim C1 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(O23) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4.a Riding coordinates: C24(H24A,H24B,H24C), C49(H49A,H49B,H49C), C06D(H06A,H06B,H06C), C72(H72A,H72B, H72C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C64(H64A,H64B,H64C), C8(H8A,H8B, H8C), C71(H71A,H71B,H71C), C60(H60A,H60B,H60C), C9(H9A,H9B,H9C), C4(H4A,H4B, H4C), C59(H59A,H59B,H59C), C50(H50A,H50B,H50C), C5(H5A,H5B,H5C) 4.b Secondary CH2 refined with riding coordinates: C01E(H01A,H01B), C01X(H01C,H01D), C01Z(H01E,H01F), C02A(H02A,H02B), C02H(H02C, H02E), C02R(H02F,H02G), C02Y(H02H,H02L), C03F(H03A,H03B), C03H(H03C,H03F), C03S(H03L,H03M), C03W(H03N,H03O), C04A(H04A,H04B), C04R(H04G,H04I), C033(H03S, H03V), C038(H03W,H03Y), C039(H03Z,H), C040(H04M,H04Q), C053(H05J,H05K) 4.c Aromatic/amide H refined with riding coordinates: C34(H34), C01R(H01R), C01V(H01V), C02D(H02D), C02I(H02I), C02J(H02J), C02K(H02K), C02O(H02O), C32(H32), C03D(H03D), C03E(H03E), C03J(H03J), C03K(H03K), C03T(H03T), C03U(H03U), C03X(H03X), C04D(H04D), C69(H69), C04H(H04H), C04N(H04N), C04O(H04O), C04P(H04P), C18(H18), C36(H36), C19(H19), C025(H025), C037(H037), C041(H041), C042(H042), C046(H046) 4.d Idealised Me refined as rotating group: C03P(H03G,H03H,H03I), C03Y(H03P,H03Q,H03R), C04L(H04C,H04E,H04F), C04Z(H04J, H04K,H04L), C05I(H05A,H05B,H05C), C05K(H05D,H05E,H05F), C05P(H05G,H05H,H05I), C20(H20A,H20B,H20C), C13(H13A,H13B,H13C), C31(H31A,H31B,H31C), C3(H3A,H3B,H3C), C06F(H06D,H06E,H06F), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C33(H33A,H33B, H33C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C17(H17A,H17B,H17C), C65(H65A, H65B,H65C), C52(H52A,H52B,H52C), C7(H7A,H7B,H7C), C62(H62A,H62B,H62C), C68(H68A,H68B,H68C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C22(H22A,H22B, H22C), C10(H10A,H10B,H10C), C74(H74A,H74B,H74C), C45(H45A,H45B,H45C), C27(H27A, H27B,H27C), C66(H66A,H66B,H66C), C061(H06G,H06H,H06I), C54(H54A,H54B,H54C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary ? _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti01 Ti 0.40254(7) 0.17408(8) 0.36027(6) 0.0960(8) Uani 1 1 d . . . . . Ti1 Ti 0.37694(9) 0.12093(10) 0.28234(7) 0.1234(10) Uani 1 1 d . . . . . Ti02 Ti 0.47161(7) 0.45978(7) 0.30550(6) 0.0914(7) Uani 1 1 d . . . . . Ti03 Ti 0.43391(7) 0.04611(8) 0.26036(7) 0.0977(8) Uani 1 1 d . . . . . Ti04 Ti 0.35896(7) 0.33403(8) 0.31121(6) 0.0974(8) Uani 1 1 d . . . . . Ti05 Ti 0.39012(8) 0.41682(9) 0.26752(6) 0.1155(10) Uani 1 1 d . . . . . Ti07 Ti 0.45500(8) 0.09135(11) 0.34145(7) 0.1270(11) Uani 1 1 d . . . . . Ti08 Ti 0.43475(8) 0.38617(11) 0.35179(8) 0.1367(12) Uani 1 1 d . . . . . O0A O 0.3659(3) 0.2208(3) 0.3630(2) 0.090(2) Uani 1 1 d . . . . . O0B O 0.5190(2) 0.4518(2) 0.3443(2) 0.087(2) Uani 1 1 d . . . . . O0C O 0.3552(3) 0.1570(3) 0.3112(2) 0.105(3) Uani 1 1 d . . . . . O0D O 0.4406(3) 0.4158(2) 0.3132(2) 0.102(3) Uani 1 1 d . . . . . O0E O 0.4169(3) 0.4649(3) 0.2588(3) 0.099(3) Uani 1 1 d . . . . . O0F O 0.4198(3) 0.0919(2) 0.2841(2) 0.097(3) Uani 1 1 d . . . . . O0G O 0.4880(2) 0.4999(2) 0.2722(2) 0.085(2) Uani 1 1 d . . . . . O0H O 0.4631(2) 0.5050(3) 0.3286(2) 0.095(2) Uani 1 1 d . . . . . O0I O 0.3493(3) 0.2858(3) 0.3442(2) 0.101(3) Uani 1 1 d . . . . . O00J O 0.4731(3) 0.0049(3) 0.2537(2) 0.095(3) Uani 1 1 d . . . . . O0K O 0.3957(3) 0.2864(3) 0.3091(2) 0.109(3) Uani 1 1 d . . . . . O0L O 0.3894(3) 0.3736(3) 0.3007(3) 0.115(3) Uani 1 1 d . . . . . O0M O 0.4201(3) 0.1334(3) 0.3342(2) 0.112(3) Uani 1 1 d . . . . . O0N O 0.5258(3) 0.0870(3) 0.2453(2) 0.096(3) Uani 1 1 d . . . . . O0O O 0.3870(3) 0.1416(2) 0.3891(2) 0.098(3) Uani 1 1 d . . . . . O0P O 0.4113(3) 0.2221(3) 0.3283(2) 0.099(3) Uani 1 1 d . . . . . O0Q O 0.4685(3) 0.0425(3) 0.3201(2) 0.119(3) Uani 1 1 d . . . . . O0R O 0.3262(3) 0.3161(3) 0.2621(2) 0.107(3) Uani 1 1 d . . . . . O0S O 0.4862(3) 0.4191(2) 0.2710(2) 0.091(3) Uani 1 1 d . . . . . O0T O 0.3998(3) 0.3513(3) 0.3652(2) 0.112(3) Uani 1 1 d . . . . . O00U O 0.4041(3) 0.0532(3) 0.2071(2) 0.107(3) Uani 1 1 d . . . . . O00V O 0.3221(3) 0.3653(3) 0.3171(2) 0.101(3) Uani 1 1 d . . . . . O00W O 0.4066(3) 0.0035(3) 0.2638(2) 0.108(3) Uani 1 1 d . . . . . O00Y O 0.3834(3) 0.3924(3) 0.2241(2) 0.128(4) Uani 1 1 d . . . . . O1 O 0.3336(4) 0.4313(4) 0.2336(4) 0.168(5) Uani 1 1 d D . . . . O2 O 0.3694(5) 0.4531(4) 0.2997(5) 0.184(5) Uani 1 1 d D U . . . O3 O 0.4571(5) 0.3311(5) 0.3231(5) 0.229(7) Uani 1 1 d . U . . . O4 O 0.3713(5) 0.0706(5) 0.3128(5) 0.190(5) Uani 1 1 d D U . . . O5 O 0.2787(5) 0.4495(6) 0.2256(5) 0.224(7) Uani 1 1 d . U . . . O6 O 0.4631(6) 0.0673(5) 0.3915(6) 0.250(8) Uani 1 1 d . U . . . O7 O 0.3352(5) 0.0118(5) 0.3071(4) 0.197(6) Uani 1 1 d . . . . . O8 O 0.4204(5) 0.4332(5) 0.3697(4) 0.211(6) Uani 1 1 d . U . . . O09 O 0.4456(2) 0.1908(3) 0.4018(2) 0.099(3) Uani 1 1 d . . . . . O012 O 0.4990(3) 0.1154(4) 0.3575(3) 0.144(4) Uani 1 1 d . . . . . O013 O 0.4759(4) 0.3630(4) 0.3815(4) 0.151(4) Uani 1 1 d . . . . . O014 O 0.3653(3) 0.1525(3) 0.2408(3) 0.132(4) Uani 1 1 d . . . . . O15 O 0.3318(5) 0.0919(5) 0.2477(5) 0.215(7) Uani 1 1 d D . . . . O17 O 0.3182(5) 0.4796(5) 0.3047(5) 0.196(6) Uani 1 1 d . . . . . O23 O 0.2882(7) 0.0460(7) 0.2317(6) 0.257(8) Uani 1 1 d . U . . . C00X C 0.3677(5) 0.2534(5) 0.3466(4) 0.095(4) Uani 1 1 d . . . . . C70 C 0.5000 0.4837(6) 0.2500 0.078(5) Uani 1 2 d S TU P . . C34 C 0.5241(5) 0.2953(7) 0.4635(5) 0.153(7) Uani 1 1 d . . . . . H34 H 0.5191 0.2733 0.4772 0.183 Uiso 1 1 calc R U . . . C01B C 0.5540(4) 0.4330(4) 0.4112(4) 0.100(4) Uani 1 1 d . . . . . C01C C 0.2995(5) 0.3613(5) 0.3333(5) 0.101(4) Uani 1 1 d . . . . . C01D C 0.3088(4) 0.3786(4) 0.3694(4) 0.091(4) Uani 1 1 d . . . . . C01E C 0.5503(4) 0.3878(4) 0.3992(3) 0.092(4) Uani 1 1 d . . . . . H01A H 0.5303 0.3859 0.3721 0.110 Uiso 1 1 calc R U . . . H01B H 0.5741 0.3794 0.3983 0.110 Uiso 1 1 calc R U . . . C01G C 0.4661(5) 0.5463(6) 0.3284(4) 0.106(4) Uani 1 1 d . . . . . C01H C 0.3291(6) 0.1297(4) 0.3906(4) 0.106(4) Uani 1 1 d . . . . . C01I C 0.5000 0.0227(7) 0.2500 0.094(6) Uani 1 2 d S T P . . C01J C 0.2819(5) 0.2021(5) 0.1387(4) 0.120(5) Uani 1 1 d . . . . . C01K C 0.3182(7) 0.1645(4) 0.2983(5) 0.118(6) Uani 1 1 d . . . . . C01L C 0.3669(5) 0.0393(8) 0.1820(4) 0.122(6) Uani 1 1 d . . . . . C01M C 0.3138(5) 0.1980(5) 0.2095(4) 0.101(4) Uani 1 1 d . . . . . C01N C 0.4995(4) 0.5649(5) 0.3471(4) 0.103(5) Uani 1 1 d . . . . . C01O C 0.3934(4) -0.0562(4) 0.2285(4) 0.103(4) Uani 1 1 d . . . . . C01P C 0.5455(4) 0.5059(4) 0.3933(3) 0.087(4) Uani 1 1 d . . . . . C01Q C 0.5035(5) 0.1644(5) 0.4460(4) 0.113(5) Uani 1 1 d . . . . . C01R C 0.4291(5) 0.3128(5) 0.4654(4) 0.124(6) Uani 1 1 d . . . . . H01R H 0.4473 0.2946 0.4833 0.149 Uiso 1 1 calc R U . . . C01S C 0.3649(6) 0.1459(6) 0.4090(4) 0.133(6) Uani 1 1 d . . . . . C01T C 0.3450(4) 0.0771(5) 0.1644(4) 0.100(5) Uani 1 1 d . . . . . C01U C 0.3647(4) 0.3950(5) 0.1823(4) 0.111(5) Uani 1 1 d . . . . . C01V C 0.2858(4) 0.2155(4) 0.1755(4) 0.100(4) Uani 1 1 d . . . . . H01V H 0.2697 0.2363 0.1775 0.120 Uiso 1 1 calc R U . . . C01X C 0.4090(4) 0.4478(6) 0.1818(4) 0.110(5) Uani 1 1 d . . . . . H01C H 0.4284 0.4346 0.2054 0.132 Uiso 1 1 calc R U . . . H01D H 0.4205 0.4536 0.1635 0.132 Uiso 1 1 calc R U . . . C01Y C 0.3975(4) 0.4866(6) 0.1929(4) 0.113(5) Uani 1 1 d . . . . . C01Z C 0.3201(4) 0.2149(4) 0.2488(4) 0.108(4) Uani 1 1 d . . . . . H01E H 0.3131 0.2445 0.2458 0.129 Uiso 1 1 calc R U . . . H01F H 0.3472 0.2131 0.2664 0.129 Uiso 1 1 calc R U . . . C1 C 0.5606(7) 0.3072(7) 0.4767(6) 0.152(5) Uani 1 1 d . U . . . C02A C 0.5205(5) 0.1743(5) 0.4176(4) 0.114(5) Uani 1 1 d . . . . . H02A H 0.4994 0.1783 0.3914 0.137 Uiso 1 1 calc R U . . . H02B H 0.5334 0.2013 0.4255 0.137 Uiso 1 1 calc R U . . . C02C C 0.4053(6) 0.3316(6) 0.4789(5) 0.126(6) Uani 1 1 d . . . . . C02D C 0.2576(5) 0.2016(5) 0.2565(4) 0.121(5) Uani 1 1 d . . . . . H02D H 0.2452 0.2211 0.2363 0.145 Uiso 1 1 calc R U . . . C02E C 0.4546(5) 0.1702(6) 0.4656(5) 0.131(6) Uani 1 1 d . . . . . C02F C 0.3564(5) 0.0025(5) 0.1762(5) 0.108(5) Uani 1 1 d . . . . . C02G C 0.2674(5) 0.3397(5) 0.3157(5) 0.116(5) Uani 1 1 d . . . . . C02H C 0.3483(4) 0.3996(5) 0.3893(3) 0.122(5) Uani 1 1 d . . . . . H02C H 0.3471 0.4235 0.4051 0.147 Uiso 1 1 calc R U . . . H02E H 0.3559 0.4098 0.3690 0.147 Uiso 1 1 calc R U . . . C02I C 0.3052(5) 0.1321(5) 0.4083(4) 0.121(5) Uani 1 1 d . . . . . H02I H 0.2812 0.1193 0.3966 0.146 Uiso 1 1 calc R U . . . C02J C 0.3061(5) 0.1706(5) 0.1380(4) 0.117(5) Uani 1 1 d . . . . . H02J H 0.3036 0.1605 0.1134 0.140 Uiso 1 1 calc R U . . . C02K C 0.3814(5) 0.3608(6) 0.4546(5) 0.138(6) Uani 1 1 d . . . . . H02K H 0.3665 0.3770 0.4636 0.165 Uiso 1 1 calc R U . . . C43 C 0.4061(5) -0.0371(6) 0.2635(5) 0.111(5) Uani 1 1 d . U . . . C02M C 0.2266(6) 0.3608(6) 0.1765(4) 0.130(6) Uani 1 1 d . . . . . C02N C 0.4044(7) 0.3468(6) 0.4063(5) 0.125(6) Uani 1 1 d . . . . . C02O C 0.2871(6) 0.3727(6) 0.3879(5) 0.135(6) Uani 1 1 d . . . . . H02O H 0.2952 0.3835 0.4136 0.162 Uiso 1 1 calc DR U . . . C02P C 0.4023(4) 0.4972(6) 0.2321(5) 0.111(5) Uani 1 1 d . . . . . C02R C 0.3249(5) 0.3330(4) 0.1898(4) 0.113(5) Uani 1 1 d . . . . . H02F H 0.3468 0.3312 0.2157 0.135 Uiso 1 1 calc R U . . . H02G H 0.3217 0.3055 0.1774 0.135 Uiso 1 1 calc R U . . . C02V C 0.2891(5) 0.3419(4) 0.1969(5) 0.105(4) Uani 1 1 d . . . . . C57 C 0.4939(6) 0.0095(7) 0.3409(5) 0.140(6) Uani 1 1 d . U . . . C02Y C 0.4552(5) 0.2948(7) 0.4169(5) 0.137(6) Uani 1 1 d . . . . . H02H H 0.4445 0.2933 0.3880 0.164 Uiso 1 1 calc R U . . . H02L H 0.4571 0.2662 0.4269 0.164 Uiso 1 1 calc R U . . . C02Z C 0.3786(5) 0.3673(6) 0.4168(4) 0.118(5) Uani 1 1 d . . . . . C32 C 0.5670(5) 0.3378(5) 0.4560(5) 0.123(5) Uani 1 1 d . . . . . H32 H 0.5923 0.3472 0.4654 0.148 Uiso 1 1 calc R U . . . C03A C 0.2386(5) 0.1820(5) 0.2743(5) 0.124(6) Uani 1 1 d D . . . . C03B C 0.3166(6) 0.1543(7) 0.4456(5) 0.151(7) Uani 1 1 d . . . . . C03C C 0.3345(5) 0.1670(5) 0.2062(4) 0.114(5) Uani 1 1 d . . . . . C03D C 0.2571(5) 0.3569(5) 0.1706(4) 0.107(5) Uani 1 1 d . . . . . H03D H 0.2561 0.3654 0.1461 0.128 Uiso 1 1 calc R U . . . C03E C 0.5642(4) 0.5156(5) 0.4328(4) 0.108(5) Uani 1 1 d . . . . . H03E H 0.5663 0.5439 0.4401 0.129 Uiso 1 1 calc R U . . . C03F C 0.3599(5) 0.1173(5) 0.1692(4) 0.117(5) Uani 1 1 d . . . . . H03A H 0.3673 0.1228 0.1477 0.140 Uiso 1 1 calc R U . . . H03B H 0.3831 0.1182 0.1940 0.140 Uiso 1 1 calc R U . . . C03G C 0.3773(5) 0.4190(5) 0.1630(4) 0.119(6) Uani 1 1 d . . . . . C03H C 0.3951(4) 0.5450(5) 0.2814(4) 0.120(5) Uani 1 1 d . . . . . H03C H 0.3928 0.5195 0.2946 0.143 Uiso 1 1 calc R U . . . H03F H 0.3738 0.5632 0.2780 0.143 Uiso 1 1 calc R U . . . C28 C 0.3732(5) 0.5569(6) 0.1736(5) 0.123(5) Uani 1 1 d . U . . . C03J C 0.3097(7) 0.0692(4) 0.1428(4) 0.127(6) Uani 1 1 d . . . . . H03J H 0.2935 0.0923 0.1331 0.152 Uiso 1 1 calc R U . . . C03K C 0.3159(5) 0.3620(5) 0.1231(4) 0.124(5) Uani 1 1 d . . . . . H03K H 0.2967 0.3425 0.1098 0.149 Uiso 1 1 calc DR U . . . C03L C 0.4199(5) -0.0602(5) 0.2968(5) 0.127(5) Uani 1 1 d . . . . . C03N C 0.1973(6) 0.1920(6) 0.2624(6) 0.144(7) Uani 1 1 d D . . . . C03P C 0.5417(5) 0.1382(6) 0.5780(5) 0.166(8) Uani 1 1 d . . . . . H03G H 0.5399 0.1663 0.5676 0.250 Uiso 1 1 calc R U . . . H03H H 0.5668 0.1340 0.5992 0.250 Uiso 1 1 calc R U . . . H03I H 0.5227 0.1345 0.5880 0.250 Uiso 1 1 calc R U . . . C25 C 0.2900(9) 0.1581(13) 0.4664(8) 0.232(9) Uani 1 1 d . U . . . C03S C 0.4156(6) 0.1887(5) 0.4608(4) 0.144(7) Uani 1 1 d . . . . . H03L H 0.4195 0.1988 0.4870 0.173 Uiso 1 1 calc R U . . . H03M H 0.4110 0.2134 0.4439 0.173 Uiso 1 1 calc R U . . . C03T C 0.3178(5) -0.0053(5) 0.1508(4) 0.130(6) Uani 1 1 d . . . . . H03T H 0.3087 -0.0329 0.1461 0.156 Uiso 1 1 calc R U . . . C03U C 0.3568(4) 0.4176(6) 0.1200(4) 0.130(5) Uani 1 1 d . . . . . H03U H 0.3643 0.4354 0.1047 0.156 Uiso 1 1 calc R U . . . C26 C 0.5327(6) 0.0160(6) 0.3540(5) 0.126(5) Uani 1 1 d . U . . . C03W C 0.4771(5) 0.1492(6) 0.5019(4) 0.139(6) Uani 1 1 d D . . . . H03N H 0.4821 0.1692 0.5233 0.167 Uiso 1 1 calc R U . . . H03O H 0.4614 0.1270 0.5051 0.167 Uiso 1 1 calc R U . . . C03X C 0.5074(7) -0.0585(8) 0.3671(5) 0.162(8) Uani 1 1 d . . . . . H03X H 0.4982 -0.0836 0.3727 0.195 Uiso 1 1 calc R U . . . C03Y C 0.6136(5) 0.4653(5) 0.5320(4) 0.155(7) Uani 1 1 d . . . . . H03P H 0.6327 0.4493 0.5278 0.233 Uiso 1 1 calc R U . . . H03Q H 0.5921 0.4474 0.5280 0.233 Uiso 1 1 calc R U . . . H03R H 0.6243 0.4760 0.5588 0.233 Uiso 1 1 calc R U . . . C37 C 0.5416(6) 0.3567(5) 0.4234(5) 0.113(5) Uani 1 1 d . . . . . C04A C 0.3837(5) -0.0322(5) 0.1885(4) 0.127(5) Uani 1 1 d . . . . . H04A H 0.4077 -0.0214 0.1896 0.152 Uiso 1 1 calc R U . . . H04B H 0.3745 -0.0530 0.1672 0.152 Uiso 1 1 calc R U . . . C46 C 0.4068(10) 0.3225(9) 0.5184(6) 0.210(8) Uani 1 1 d . U . . . C04C C 0.5355(7) 0.1089(6) 0.5474(5) 0.137(6) Uani 1 1 d . . . . . C04D C 0.3793(5) 0.5644(6) 0.2137(6) 0.146(6) Uani 1 1 d . . . . . H04D H 0.3741 0.5909 0.2209 0.175 Uiso 1 1 calc R U . . . C69 C 0.4355(6) 0.6112(7) 0.3055(6) 0.155(7) Uani 1 1 d . U . . . H69 H 0.4140 0.6276 0.2909 0.186 Uiso 1 1 calc R U . . . C04H C 0.3917(5) -0.1015(6) 0.2268(6) 0.160(7) Uani 1 1 d D . . . . H04H H 0.3828 -0.1150 0.2022 0.192 Uiso 1 1 calc R U . . . C04I C 0.5124(5) 0.1312(6) 0.5080(5) 0.146(6) Uani 1 1 d D . . . . C56 C 0.5439(10) -0.0546(10) 0.3782(8) 0.196(10) Uani 1 1 d . U . . . C04L C 0.5763(5) 0.5299(5) 0.5143(4) 0.137(6) Uani 1 1 d . . . . . H04C H 0.5568 0.5151 0.5189 0.205 Uiso 1 1 calc R U . . . H04E H 0.5645 0.5486 0.4920 0.205 Uiso 1 1 calc R U . . . H04F H 0.5918 0.5459 0.5377 0.205 Uiso 1 1 calc R U . . . C04N C 0.5859(6) 0.1435(8) 0.4388(5) 0.195(11) Uani 1 1 d D . . . . H04N H 0.5954 0.1622 0.4602 0.234 Uiso 1 1 calc R U . . . C04O C 0.3808(5) 0.5185(7) 0.1628(5) 0.144(7) Uani 1 1 d . . . . . H04O H 0.3752 0.5128 0.1363 0.173 Uiso 1 1 calc R U . . . C04P C 0.5607(5) -0.0160(8) 0.3749(4) 0.147(7) Uani 1 1 d . . . . . H04P H 0.5871 -0.0117 0.3851 0.177 Uiso 1 1 calc R U . . . C04R C 0.5491(5) 0.0574(7) 0.3482(5) 0.152(7) Uani 1 1 d . . . . . H04G H 0.5709 0.0516 0.3425 0.182 Uiso 1 1 calc R U . . . H04I H 0.5298 0.0715 0.3251 0.182 Uiso 1 1 calc R U . . . C04S C 0.6125(6) 0.1176(8) 0.4369(7) 0.168(9) Uani 1 1 d D . . . . C04U C 0.4031(8) -0.1244(6) 0.2606(7) 0.202(7) Uani 1 1 d D U . . . C04V C 0.5606(6) 0.0845(9) 0.3809(6) 0.153(8) Uani 1 1 d . . . . . C18 C 0.5978(7) 0.0871(6) 0.4049(6) 0.154(6) Uani 1 1 d . U . . . H18 H 0.6148 0.0689 0.4010 0.184 Uiso 1 1 calc R U . . . C36 C 0.4211(6) -0.1027(7) 0.2956(6) 0.150(6) Uani 1 1 d . U . . . H36 H 0.4345 -0.1175 0.3192 0.180 Uiso 1 1 calc DR U . . . C04Z C 0.6363(5) 0.5249(6) 0.5054(4) 0.152(7) Uani 1 1 d . . . . . H04J H 0.6482 0.5404 0.5300 0.228 Uiso 1 1 calc R U . . . H04K H 0.6271 0.5442 0.4833 0.228 Uiso 1 1 calc R U . . . H04L H 0.6548 0.5063 0.5029 0.228 Uiso 1 1 calc R U . . . C39 C 0.5058(6) 0.3427(5) 0.4126(4) 0.107(5) Uani 1 1 d . . . . . C05C C 0.4728(8) 0.6297(6) 0.3260(7) 0.170(8) Uani 1 1 d . . . . . C24 C 0.2831(8) 0.1136(11) 0.4743(8) 0.251(11) Uani 1 1 d . U . . . H24A H 0.2593 0.1052 0.4527 0.376 Uiso 1 1 d R U . . . H24B H 0.2811 0.1109 0.4992 0.376 Uiso 1 1 d R U . . . H24C H 0.3034 0.0959 0.4746 0.376 Uiso 1 1 d R U . . . C05I C 0.1786(5) 0.2170(6) 0.2273(6) 0.169(7) Uani 1 1 d . . . . . H05A H 0.1896 0.2447 0.2320 0.253 Uiso 1 1 calc R U . . . H05B H 0.1517 0.2190 0.2209 0.253 Uiso 1 1 calc R U . . . H05C H 0.1819 0.2042 0.2055 0.253 Uiso 1 1 calc DR U . . . C05K C 0.1933(5) 0.2087(7) 0.2963(6) 0.169(8) Uani 1 1 d . . . . . H05D H 0.2079 0.1919 0.3194 0.253 Uiso 1 1 calc R U . . . H05E H 0.1667 0.2082 0.2914 0.253 Uiso 1 1 calc R U . . . H05F H 0.2025 0.2372 0.3008 0.253 Uiso 1 1 calc R U . . . C05P C 0.1740(6) 0.1549(6) 0.2484(7) 0.224(12) Uani 1 1 d D . . . . H05G H 0.1697 0.1493 0.2213 0.336 Uiso 1 1 calc DR U . . . H05H H 0.1498 0.1593 0.2495 0.336 Uiso 1 1 calc R U . . . H05I H 0.1869 0.1314 0.2649 0.336 Uiso 1 1 calc R U . . . C20 C 0.4116(9) 0.3552(8) 0.5436(6) 0.234(10) Uani 1 1 d . U . . . H20A H 0.4059 0.3461 0.5653 0.351 Uiso 1 1 calc R U . . . H20B H 0.3946 0.3777 0.5295 0.351 Uiso 1 1 calc R U . . . H20C H 0.4377 0.3648 0.5540 0.351 Uiso 1 1 calc R U . . . C13 C 0.2463(6) 0.3573(8) 0.4331(6) 0.213(8) Uani 1 1 d D U . . . H13A H 0.2290 0.3512 0.4450 0.319 Uiso 1 1 calc R U . . . H13B H 0.2500 0.3872 0.4332 0.319 Uiso 1 1 calc DR U . . . H13C H 0.2705 0.3438 0.4483 0.319 Uiso 1 1 calc R U . . . C31 C 0.4574(7) 0.6907(7) 0.2792(7) 0.200(9) Uani 1 1 d . U . . . H31A H 0.4769 0.6842 0.2704 0.300 Uiso 1 1 calc R U . . . H31B H 0.4526 0.7205 0.2769 0.300 Uiso 1 1 calc R U . . . H31C H 0.4343 0.6759 0.2629 0.300 Uiso 1 1 calc R U . . . C3 C 0.6139(8) 0.3232(7) 0.5346(7) 0.220(9) Uani 1 1 d . U . . . H3A H 0.6200 0.3412 0.5173 0.331 Uiso 1 1 calc R U . . . H3B H 0.6372 0.3132 0.5558 0.331 Uiso 1 1 calc R U . . . H3C H 0.5993 0.3387 0.5457 0.331 Uiso 1 1 calc R U . . . C21 C 0.4928(6) 0.3122(5) 0.4315(4) 0.119(5) Uani 1 1 d . . . . . C49 C 0.3720(10) 0.3017(9) 0.5148(7) 0.251(11) Uani 1 1 d . U . . . H49A H 0.3628 0.2847 0.4910 0.376 Uiso 1 1 d R U . . . H49B H 0.3533 0.3228 0.5122 0.376 Uiso 1 1 d R U . . . H49C H 0.3764 0.2842 0.5374 0.376 Uiso 1 1 d R U . . . C06D C 0.2508(6) -0.0088(8) 0.0676(6) 0.221(12) Uani 1 1 d . . . . . H06A H 0.2713 0.0003 0.0612 0.332 Uiso 1 1 d R U . . . H06B H 0.2266 -0.0037 0.0453 0.332 Uiso 1 1 d R U . . . H06C H 0.2535 -0.0383 0.0737 0.332 Uiso 1 1 d R U . . . C06F C 0.5157(5) 0.0732(8) 0.5480(6) 0.183(9) Uani 1 1 d . . . . . H06D H 0.5234 0.0644 0.5752 0.274 Uiso 1 1 calc R U . . . H06E H 0.5212 0.0512 0.5334 0.274 Uiso 1 1 calc R U . . . H06F H 0.4887 0.0790 0.5359 0.274 Uiso 1 1 calc R U . . . C16 C 0.3823(8) 0.6265(7) 0.1544(7) 0.205(9) Uani 1 1 d . U . . . H16A H 0.3789 0.6434 0.1316 0.308 Uiso 1 1 calc R U . . . H16B H 0.4081 0.6161 0.1666 0.308 Uiso 1 1 calc R U . . . H16C H 0.3774 0.6432 0.1733 0.308 Uiso 1 1 calc DR U . . . C72 C 0.2141(7) 0.3018(7) 0.3868(7) 0.202(8) Uani 1 1 d D U . . . H72A H 0.1869 0.3029 0.3786 0.303 Uiso 1 1 d R U . . . H72B H 0.2259 0.2858 0.4110 0.303 Uiso 1 1 d R U . . . H72C H 0.2192 0.2886 0.3662 0.303 Uiso 1 1 d R U . . . C6 C 0.6158(8) -0.0731(9) 0.4107(9) 0.254(10) Uani 1 1 d D U . . . H6A H 0.6337 -0.0935 0.4278 0.382 Uiso 1 1 d R U . . . H6B H 0.6179 -0.0475 0.4253 0.382 Uiso 1 1 d R U . . . H6C H 0.6214 -0.0675 0.3882 0.382 Uiso 1 1 d R U . . . C11 C 0.6672(9) 0.1644(7) 0.4577(8) 0.295(13) Uani 1 1 d D U . . . H11A H 0.6513 0.1715 0.4304 0.442 Uiso 1 1 d R U . . . H11B H 0.6937 0.1660 0.4627 0.442 Uiso 1 1 d DR U . . . H11C H 0.6623 0.1838 0.4749 0.442 Uiso 1 1 d R U . . . C14 C 0.3248(8) 0.6126(10) 0.1449(9) 0.273(14) Uani 1 1 d D U . . . H14A H 0.3199 0.6390 0.1308 0.409 Uiso 1 1 calc R U . . . H14B H 0.3307 0.6177 0.1725 0.409 Uiso 1 1 calc DR U . . . H14C H 0.3025 0.5950 0.1333 0.409 Uiso 1 1 calc R U . . . C33 C 0.2303(8) 0.2523(7) 0.1056(7) 0.210(10) Uani 1 1 d . U . . . H33A H 0.2144 0.2642 0.0800 0.316 Uiso 1 1 calc R U . . . H33B H 0.2467 0.2738 0.1227 0.316 Uiso 1 1 calc R U . . . H33C H 0.2145 0.2410 0.1175 0.316 Uiso 1 1 calc R U . . . C010 C 0.5372(4) 0.4627(5) 0.3822(4) 0.095(4) Uani 1 1 d . . . . . C011 C 0.5000 0.0670(8) 0.2500 0.087(6) Uani 1 2 d S T P . . C19 C 0.2437(5) 0.3317(6) 0.3342(4) 0.130(6) Uani 1 1 d . . . . . H19 H 0.2225 0.3141 0.3226 0.156 Uiso 1 1 calc R U . . . C47 C 0.2706(10) 0.2411(9) 0.0796(9) 0.244(13) Uani 1 1 d . U . . . H47A H 0.2794 0.2218 0.0653 0.366 Uiso 1 1 calc R U . . . H47B H 0.2919 0.2572 0.0979 0.366 Uiso 1 1 calc R U . . . H47C H 0.2518 0.2598 0.0610 0.366 Uiso 1 1 calc R U . . . C48 C 0.2263(7) 0.1883(8) 0.0699(7) 0.222(10) Uani 1 1 d . U . . . H48A H 0.2014 0.1907 0.0698 0.333 Uiso 1 1 calc R U . . . H48B H 0.2355 0.1600 0.0767 0.333 Uiso 1 1 calc R U . . . H48C H 0.2245 0.1951 0.0439 0.333 Uiso 1 1 calc R U . . . C17 C 0.3480(6) 0.5775(5) 0.1026(5) 0.150(6) Uani 1 1 d D U . . . H17A H 0.3417 0.6010 0.0847 0.225 Uiso 1 1 calc R U . . . H17B H 0.3266 0.5585 0.0941 0.225 Uiso 1 1 calc R U . . . H17C H 0.3700 0.5632 0.1027 0.225 Uiso 1 1 calc R U . . . C64 C 0.1898(9) 0.3913(9) 0.1096(8) 0.244(9) Uani 1 1 d . U . . . H64A H 0.1637 0.3980 0.0921 0.365 Uiso 1 1 d R U . . . H64B H 0.1983 0.3681 0.0987 0.365 Uiso 1 1 d R U . . . H64C H 0.2058 0.4154 0.1121 0.365 Uiso 1 1 d R U . . . C42 C 0.3933(5) 0.2531(5) 0.3269(4) 0.090(4) Uani 1 1 d . U . . . C016 C 0.4662(7) 0.1743(5) 0.4371(5) 0.140(7) Uani 1 1 d . . . . . C65 C 0.1662(9) 0.3329(9) 0.1297(9) 0.265(10) Uani 1 1 d D U . . . H65A H 0.1706 0.3127 0.1505 0.397 Uiso 1 1 calc R U . . . H65B H 0.1743 0.3214 0.1105 0.397 Uiso 1 1 calc R U . . . H65C H 0.1394 0.3396 0.1167 0.397 Uiso 1 1 calc R U . . . C58 C 0.5000 0.4351(7) 0.2500 0.099(6) Uani 1 2 d S T P . . C63 C 0.1878(9) 0.3705(9) 0.1467(8) 0.212(7) Uani 1 1 d D U . . . C61 C 0.4065(7) -0.1696(6) 0.2670(7) 0.225(7) Uani 1 1 d D U . . . C018 C 0.5792(4) 0.4883(5) 0.4603(4) 0.100(4) Uani 1 1 d . . . . . C8 C 0.5641(9) -0.1091(9) 0.4252(7) 0.258(10) Uani 1 1 d D U . . . H8A H 0.5828 -0.1293 0.4415 0.387 Uiso 1 1 d R U . . . H8B H 0.5405 -0.1233 0.4093 0.387 Uiso 1 1 d R U . . . H8C H 0.5599 -0.0887 0.4420 0.387 Uiso 1 1 d R U . . . C019 C 0.2971(5) 0.1921(5) 0.2689(4) 0.109(5) Uani 1 1 d . . . . . C020 C 0.2913(5) 0.3310(4) 0.2344(4) 0.112(5) Uani 1 1 d . . . . . C52 C 0.4541(8) 0.6941(8) 0.3464(8) 0.231(11) Uani 1 1 d . U . . . H52A H 0.4295 0.7063 0.3304 0.347 Uiso 1 1 calc R U . . . H52B H 0.4708 0.7153 0.3637 0.347 Uiso 1 1 calc R U . . . H52C H 0.4511 0.6717 0.3623 0.347 Uiso 1 1 calc R U . . . C7 C 0.5715(8) -0.1199(8) 0.3662(7) 0.236(9) Uani 1 1 d D U . . . H7A H 0.5702 -0.1046 0.3433 0.353 Uiso 1 1 calc R U . . . H7B H 0.5478 -0.1348 0.3593 0.353 Uiso 1 1 calc R U . . . H7C H 0.5923 -0.1397 0.3744 0.353 Uiso 1 1 calc R U . . . C021 C 0.2528(5) 0.3512(5) 0.3715(4) 0.113(5) Uani 1 1 d . . . . . C44 C 0.3195(10) 0.0586(8) 0.2558(10) 0.235(13) Uani 1 1 d D U . . . C023 C 0.3322(4) 0.1543(4) 0.1700(4) 0.094(4) Uani 1 1 d . . . . . C62 C 0.1675(7) 0.4026(7) 0.1623(6) 0.196(8) Uani 1 1 d . U . . . H62A H 0.1826 0.4071 0.1903 0.294 Uiso 1 1 calc R U . . . H62B H 0.1427 0.3919 0.1580 0.294 Uiso 1 1 calc R U . . . H62C H 0.1645 0.4288 0.1482 0.294 Uiso 1 1 calc R U . . . C71 C 0.3362(7) 0.3906(8) 0.0391(7) 0.213(8) Uani 1 1 d . U . . . H71A H 0.3584 0.3755 0.0573 0.320 Uiso 1 1 d R U . . . H71B H 0.3434 0.4190 0.0362 0.320 Uiso 1 1 d R U . . . H71C H 0.3260 0.3768 0.0136 0.320 Uiso 1 1 d R U . . . C024 C 0.4301(5) 0.3171(5) 0.4275(4) 0.107(5) Uani 1 1 d . . . . . C025 C 0.5727(4) 0.4475(6) 0.4507(3) 0.103(4) Uani 1 1 d . . . . . H025 H 0.5810 0.4277 0.4713 0.124 Uiso 1 1 calc R U . . . C68 C 0.2740(7) 0.3611(8) 0.0379(6) 0.215(9) Uani 1 1 d . U . . . H68A H 0.2793 0.3348 0.0522 0.322 Uiso 1 1 calc DR U . . . H68B H 0.2686 0.3559 0.0105 0.322 Uiso 1 1 calc R U . . . H68C H 0.2523 0.3743 0.0393 0.322 Uiso 1 1 calc R U . . . C67 C 0.3058(7) 0.3873(9) 0.0549(6) 0.194(7) Uani 1 1 d . U . . . C026 C 0.3778(5) 0.1635(5) 0.4444(5) 0.121(5) Uani 1 1 d . . . . . C53 C 0.2834(8) 0.4330(9) 0.0442(8) 0.237(9) Uani 1 1 d . U . . . H53A H 0.2651 0.4342 0.0554 0.356 Uiso 1 1 calc R U . . . H53B H 0.2703 0.4362 0.0157 0.356 Uiso 1 1 calc R U . . . H53C H 0.3018 0.4553 0.0551 0.356 Uiso 1 1 calc R U . . . C027 C 0.4328(5) 0.5674(4) 0.3084(4) 0.105(4) Uani 1 1 d . . . . . C12 C 0.2307(8) 0.3423(7) 0.3936(8) 0.185(7) Uani 1 1 d D U . . . C55 C 0.2336(8) -0.0039(9) 0.1298(9) 0.251(12) Uani 1 1 d . U . . . H55A H 0.2240 -0.0307 0.1175 0.376 Uiso 1 1 calc R U . . . H55B H 0.2126 0.0131 0.1288 0.376 Uiso 1 1 calc R U . . . H55C H 0.2516 -0.0081 0.1571 0.376 Uiso 1 1 calc R U . . . C29 C 0.2539(8) 0.0187(8) 0.1069(8) 0.187(8) Uani 1 1 d . U . . . C029 C 0.5363(6) 0.1144(8) 0.3850(6) 0.138(6) Uani 1 1 d . . . . . C030 C 0.3924(4) 0.5338(6) 0.2415(4) 0.114(5) Uani 1 1 d . . . . . C22 C 0.5083(7) 0.6949(7) 0.3398(8) 0.241(11) Uani 1 1 d D U . . . H22A H 0.5197 0.6872 0.3676 0.362 Uiso 1 1 calc R U . . . H22B H 0.5071 0.7251 0.3375 0.362 Uiso 1 1 calc R U . . . H22C H 0.5236 0.6840 0.3272 0.362 Uiso 1 1 calc R U . . . C23 C 0.3471(8) 0.0431(9) 0.2932(9) 0.224(12) Uani 1 1 d D U . . . C031 C 0.3343(4) 0.3623(5) 0.1660(3) 0.112(5) Uani 1 1 d . . . . . C10 C 0.6774(8) 0.0988(7) 0.4514(7) 0.208(10) Uani 1 1 d D U . . . H10A H 0.6739 0.0696 0.4557 0.312 Uiso 1 1 calc R U . . . H10B H 0.7043 0.1055 0.4642 0.312 Uiso 1 1 calc DR U . . . H10C H 0.6676 0.1041 0.4233 0.312 Uiso 1 1 calc R U . . . C032 C 0.2974(6) 0.1445(5) 0.3165(4) 0.119(5) Uani 1 1 d . . . . . C033 C 0.2592(5) 0.3137(5) 0.2781(4) 0.119(5) Uani 1 1 d . . . . . H03S H 0.2774 0.2906 0.2858 0.143 Uiso 1 1 calc R U . . . H03V H 0.2339 0.3014 0.2697 0.143 Uiso 1 1 calc R U . . . C15 C 0.3565(7) 0.5922(7) 0.1420(5) 0.172(8) Uani 1 1 d D U . . . C034 C 0.2539(6) 0.2186(7) 0.1006(6) 0.158(8) Uani 1 1 d . . . . . C2 C 0.5919(7) 0.2883(6) 0.5123(7) 0.184(5) Uani 1 1 d D U . . . C035 C 0.5448(5) 0.1477(9) 0.4135(5) 0.139(7) Uani 1 1 d . . . . . C35 C 0.4704(7) 0.6778(8) 0.3209(8) 0.187(8) Uani 1 1 d D U . . . C74 C 0.1978(6) 0.3721(8) 0.3776(6) 0.193(7) Uani 1 1 d D U . . . H74A H 0.1838 0.3708 0.3937 0.290 Uiso 1 1 calc R U . . . H74B H 0.1811 0.3645 0.3506 0.290 Uiso 1 1 calc R U . . . H74C H 0.2072 0.4002 0.3782 0.290 Uiso 1 1 calc R U . . . C037 C 0.2588(5) 0.1518(5) 0.3043(5) 0.113(5) Uani 1 1 d D . . . . H037 H 0.2456 0.1365 0.3160 0.135 Uiso 1 1 calc R U . . . C60 C 0.4262(9) -0.1844(9) 0.2440(7) 0.262(10) Uani 1 1 d D U . . . H60A H 0.4490 -0.1905 0.2677 0.393 Uiso 1 1 d R U . . . H60B H 0.4319 -0.1637 0.2284 0.393 Uiso 1 1 d R U . . . H60C H 0.4171 -0.2097 0.2286 0.393 Uiso 1 1 d R U . . . C38 C 0.2603(5) 0.3339(4) 0.2421(4) 0.095(4) Uani 1 1 d . . . . . C038 C 0.5370(5) 0.5405(5) 0.3625(4) 0.123(5) Uani 1 1 d . . . . . H03W H 0.5577 0.5609 0.3736 0.148 Uiso 1 1 calc R U . . . H03Y H 0.5389 0.5280 0.3395 0.148 Uiso 1 1 calc R U . . . C40 C 0.5781(9) -0.0888(10) 0.4009(10) 0.231(8) Uani 1 1 d D U . . . C039 C 0.3154(4) 0.1094(5) 0.3496(4) 0.117(5) Uani 1 1 d . . . . . H03Z H 0.2964 0.0880 0.3464 0.141 Uiso 1 1 calc R U . . . H H 0.3369 0.0960 0.3469 0.141 Uiso 1 1 calc R U . . . C45 C 0.4163(8) -0.1844(8) 0.3072(6) 0.262(10) Uani 1 1 d D U . . . H45A H 0.4132 -0.2145 0.3069 0.393 Uiso 1 1 calc R U . . . H45B H 0.3998 -0.1714 0.3173 0.393 Uiso 1 1 calc DR U . . . H45C H 0.4425 -0.1773 0.3241 0.393 Uiso 1 1 calc R U . . . C040 C 0.4409(5) -0.0347(5) 0.3363(4) 0.118(5) Uani 1 1 d . . . . . H04M H 0.4282 -0.0077 0.3335 0.142 Uiso 1 1 calc R U . . . H04Q H 0.4385 -0.0498 0.3579 0.142 Uiso 1 1 calc R U . . . C041 C 0.2280(5) 0.3503(5) 0.2153(5) 0.139(6) Uani 1 1 d . . . . . H041 H 0.2070 0.3549 0.2210 0.167 Uiso 1 1 calc R U . . . C41 C 0.6573(8) 0.1241(8) 0.4680(9) 0.252(11) Uani 1 1 d D U . . . C042 C 0.5000(5) 0.6043(8) 0.3453(5) 0.146(7) Uani 1 1 d . . . . . H042 H 0.5236 0.6169 0.3604 0.175 Uiso 1 1 calc R U . . . C9 C 0.6588(9) 0.1211(9) 0.5080(8) 0.264(13) Uani 1 1 d D U . . . H9A H 0.6348 0.1272 0.5089 0.396 Uiso 1 1 d R U . . . H9B H 0.6760 0.1444 0.5187 0.396 Uiso 1 1 d R U . . . H9C H 0.6699 0.0963 0.5235 0.396 Uiso 1 1 d R U . . . C043 C 0.3267(4) 0.3908(5) 0.1012(4) 0.111(5) Uani 1 1 d . . . . . C4 C 0.6183(7) 0.2711(8) 0.4988(7) 0.222(9) Uani 1 1 d D U . . . H4A H 0.6101 0.2764 0.4708 0.334 Uiso 1 1 d R U . . . H4B H 0.6208 0.2413 0.5037 0.334 Uiso 1 1 d R U . . . H4C H 0.6426 0.2845 0.5137 0.334 Uiso 1 1 d R U . . . C59 C 0.3679(8) -0.1819(9) 0.2421(7) 0.266(10) Uani 1 1 d D U . . . H59A H 0.3519 -0.1573 0.2347 0.399 Uiso 1 1 d R U . . . H59B H 0.3611 -0.1992 0.2594 0.399 Uiso 1 1 d R U . . . H59C H 0.3642 -0.1976 0.2185 0.399 Uiso 1 1 d R U . . . C50 C 0.4336(8) 0.2857(7) 0.5396(5) 0.215(9) Uani 1 1 d . U . . . H50A H 0.4599 0.2947 0.5520 0.323 Uiso 1 1 d R U . . . H50B H 0.4306 0.2645 0.5200 0.323 Uiso 1 1 d R U . . . H50C H 0.4265 0.2742 0.5595 0.323 Uiso 1 1 d R U . . . C5 C 0.5848(7) 0.2515(7) 0.5300(7) 0.251(10) Uani 1 1 d D U . . . H5A H 0.5688 0.2579 0.5432 0.377 Uiso 1 1 d R U . . . H5B H 0.6083 0.2389 0.5487 0.377 Uiso 1 1 d R U . . . H5C H 0.5717 0.2322 0.5084 0.377 Uiso 1 1 d R U . . . C046 C 0.3541(6) 0.1667(7) 0.4644(5) 0.159(8) Uani 1 1 d . . . . . H046 H 0.3639 0.1772 0.4903 0.191 Uiso 1 1 calc R U . . . C73 C 0.4816(6) -0.0272(6) 0.3473(5) 0.124(5) Uani 1 1 d . U . . . C048 C 0.2923(5) 0.0292(5) 0.1319(4) 0.131(6) Uani 1 1 d . . . . . C049 C 0.6015(5) 0.4982(5) 0.5055(4) 0.113(5) Uani 1 1 d . . . . . C27 C 0.3088(7) 0.1804(9) 0.5070(6) 0.231(10) Uani 1 1 d . U . . . H27A H 0.3328 0.1670 0.5232 0.347 Uiso 1 1 calc R U . . . H27B H 0.2921 0.1787 0.5201 0.347 Uiso 1 1 calc R U . . . H27C H 0.3133 0.2094 0.5030 0.347 Uiso 1 1 calc R U . . . C053 C 0.5258(5) 0.1430(6) 0.4806(4) 0.152(7) Uani 1 1 d . . . . . H05J H 0.5346 0.1175 0.4726 0.182 Uiso 1 1 calc R U . . . H05K H 0.5484 0.1601 0.4948 0.182 Uiso 1 1 calc R U . . . C66 C 0.2540(8) 0.1828(10) 0.4421(8) 0.245(11) Uani 1 1 d . U . . . H66A H 0.2557 0.1943 0.4190 0.367 Uiso 1 1 calc R U . . . H66B H 0.2513 0.2052 0.4581 0.367 Uiso 1 1 calc R U . . . H66C H 0.2321 0.1645 0.4339 0.367 Uiso 1 1 calc R U . . . C30 C 0.3119(7) 0.4501(8) 0.2455(7) 0.180(8) Uani 1 1 d D U . . . C061 C 0.5746(6) 0.0954(8) 0.5484(5) 0.191(10) Uani 1 1 d . . . . . H06G H 0.5951 0.1081 0.5710 0.286 Uiso 1 1 calc R U . . . H06H H 0.5760 0.1045 0.5243 0.286 Uiso 1 1 calc R U . . . H06I H 0.5769 0.0653 0.5505 0.286 Uiso 1 1 calc R U . . . C54 C 0.2282(7) 0.0538(6) 0.0893(7) 0.194(9) Uani 1 1 d . U . . . H54A H 0.2186 0.0638 0.1078 0.291 Uiso 1 1 calc R U . . . H54B H 0.2072 0.0448 0.0651 0.291 Uiso 1 1 calc R U . . . H54C H 0.2419 0.0761 0.0835 0.291 Uiso 1 1 calc R U . . . C51 C 0.3348(6) 0.4629(8) 0.2856(7) 0.179(6) Uani 1 1 d D U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti01 0.097(2) 0.1150(18) 0.0680(13) 0.0050(12) 0.0273(13) 0.0018(14) Ti1 0.114(2) 0.160(2) 0.0614(14) -0.0034(14) 0.0044(14) 0.0257(19) Ti02 0.0838(18) 0.1051(17) 0.0690(13) -0.0065(12) 0.0171(12) -0.0148(13) Ti03 0.0838(18) 0.1161(19) 0.0774(14) -0.0014(12) 0.0193(13) 0.0050(14) Ti04 0.0859(19) 0.1128(18) 0.0797(15) 0.0095(12) 0.0221(13) -0.0158(14) Ti05 0.110(2) 0.144(2) 0.0606(13) 0.0052(13) 0.0059(13) -0.0431(18) Ti07 0.082(2) 0.191(3) 0.0755(15) -0.0141(17) 0.0026(13) 0.0197(19) Ti08 0.090(2) 0.189(3) 0.0905(17) 0.0458(19) -0.0014(15) -0.033(2) O0A 0.123(8) 0.084(6) 0.060(4) 0.005(4) 0.036(5) 0.007(5) O0B 0.075(6) 0.096(6) 0.064(5) -0.005(4) 0.003(4) -0.006(4) O0C 0.081(7) 0.152(8) 0.065(5) 0.003(5) 0.016(5) 0.011(6) O0D 0.136(8) 0.101(6) 0.072(5) 0.003(4) 0.047(5) -0.007(5) O0E 0.096(7) 0.095(6) 0.097(6) 0.019(5) 0.032(5) -0.014(5) O0F 0.106(7) 0.097(6) 0.071(5) 0.005(4) 0.021(5) 0.019(5) O0G 0.098(7) 0.075(5) 0.080(5) -0.010(4) 0.037(5) -0.005(4) O0H 0.072(6) 0.108(7) 0.080(5) -0.015(5) 0.010(4) -0.021(5) O0I 0.113(8) 0.101(7) 0.081(5) 0.006(5) 0.035(5) -0.016(6) O00J 0.075(7) 0.096(6) 0.094(6) -0.005(5) 0.016(5) -0.009(5) O0K 0.078(6) 0.158(8) 0.083(5) -0.015(6) 0.027(5) -0.011(6) O0L 0.150(9) 0.109(6) 0.098(6) 0.012(5) 0.063(6) -0.024(6) O0M 0.134(9) 0.133(7) 0.088(6) 0.014(5) 0.065(6) 0.022(6) O0N 0.098(8) 0.108(6) 0.070(5) -0.006(4) 0.023(5) -0.010(6) O0O 0.117(8) 0.110(6) 0.063(5) -0.011(4) 0.035(5) -0.019(5) O0P 0.097(7) 0.114(7) 0.082(5) 0.007(5) 0.034(5) 0.014(6) O0Q 0.132(9) 0.131(7) 0.067(5) -0.017(5) 0.015(5) 0.012(7) O0R 0.091(7) 0.125(7) 0.088(6) -0.007(5) 0.023(6) -0.016(6) O0S 0.109(8) 0.079(5) 0.071(5) -0.006(4) 0.024(5) 0.002(5) O0T 0.109(8) 0.129(7) 0.089(6) 0.024(5) 0.032(5) -0.010(6) O00U 0.113(9) 0.122(7) 0.073(5) -0.003(5) 0.027(6) 0.015(6) O00V 0.074(7) 0.124(7) 0.088(6) -0.009(5) 0.017(5) -0.018(5) O00W 0.120(8) 0.112(8) 0.088(6) -0.004(5) 0.041(5) -0.017(6) O00Y 0.181(11) 0.123(7) 0.071(6) -0.002(5) 0.047(6) -0.028(7) O1 0.162(13) 0.171(11) 0.179(12) 0.049(9) 0.081(10) 0.015(9) O2 0.175(11) 0.182(9) 0.203(10) 0.021(8) 0.089(9) 0.024(8) O3 0.220(14) 0.185(11) 0.219(13) 0.010(10) 0.033(11) 0.005(10) O4 0.198(10) 0.190(9) 0.196(9) 0.004(7) 0.098(8) -0.018(7) O5 0.159(13) 0.250(13) 0.235(14) -0.028(11) 0.057(11) 0.058(12) O6 0.293(17) 0.190(11) 0.264(15) -0.051(11) 0.116(13) 0.040(11) O7 0.188(15) 0.200(13) 0.156(11) 0.042(9) 0.027(10) -0.036(11) O8 0.290(15) 0.217(11) 0.209(11) -0.062(9) 0.186(11) -0.101(10) O09 0.088(6) 0.139(7) 0.047(5) -0.007(4) 0.008(4) -0.028(5) O012 0.083(8) 0.203(11) 0.115(7) -0.030(7) 0.014(7) 0.005(8) O013 0.119(10) 0.168(10) 0.156(10) 0.057(8) 0.047(8) 0.007(8) O014 0.152(10) 0.135(8) 0.105(7) 0.054(6) 0.052(7) 0.065(7) O15 0.205(17) 0.177(13) 0.251(18) -0.037(12) 0.086(15) -0.066(11) O17 0.185(15) 0.208(14) 0.205(14) 0.018(11) 0.094(13) 0.027(11) O23 0.234(16) 0.262(14) 0.246(15) -0.026(12) 0.072(13) -0.025(13) C00X 0.124(13) 0.068(10) 0.072(8) -0.009(8) 0.023(9) 0.005(9) C70 0.060(8) 0.080(9) 0.079(8) 0.000 0.017(7) 0.000 C34 0.099(14) 0.23(2) 0.089(10) 0.010(12) 0.000(10) -0.006(14) C01B 0.094(11) 0.100(11) 0.082(9) 0.001(8) 0.016(8) 0.026(8) C01C 0.080(12) 0.126(12) 0.106(12) 0.005(9) 0.049(10) -0.011(9) C01D 0.070(10) 0.126(11) 0.054(8) 0.011(7) 0.005(7) -0.014(8) C01E 0.096(10) 0.099(10) 0.066(7) 0.011(7) 0.020(7) 0.033(8) C01G 0.101(14) 0.122(14) 0.077(9) -0.023(9) 0.022(9) -0.016(12) C01H 0.109(14) 0.121(11) 0.081(10) -0.013(8) 0.034(11) -0.023(10) C01I 0.089(19) 0.070(17) 0.093(13) 0.000 0.010(12) 0.000 C01J 0.127(15) 0.102(12) 0.099(13) 0.004(9) 0.017(10) 0.007(11) C01K 0.17(2) 0.053(8) 0.093(11) -0.001(8) 0.015(13) -0.013(11) C01L 0.090(13) 0.184(19) 0.064(8) 0.047(11) 0.007(8) 0.046(14) C01M 0.116(13) 0.075(9) 0.072(9) 0.001(7) 0.001(8) 0.000(9) C01N 0.089(13) 0.065(10) 0.111(10) -0.016(8) 0.000(9) -0.013(9) C01O 0.078(10) 0.087(10) 0.121(12) 0.030(8) 0.018(8) 0.005(7) C01P 0.077(9) 0.100(11) 0.069(8) 0.008(7) 0.016(7) 0.011(8) C01Q 0.049(10) 0.189(15) 0.078(10) -0.001(9) 0.003(8) -0.001(10) C01R 0.124(15) 0.115(12) 0.074(11) 0.014(9) -0.015(9) -0.029(11) C01S 0.134(17) 0.172(15) 0.046(9) 0.042(9) -0.008(10) 0.003(13) C01T 0.076(10) 0.130(15) 0.063(8) -0.034(9) 0.000(7) -0.035(11) C01U 0.097(12) 0.144(13) 0.060(9) -0.019(9) 0.004(8) 0.020(10) C01V 0.074(9) 0.126(11) 0.073(9) -0.014(8) 0.007(7) 0.005(8) C01X 0.064(10) 0.161(15) 0.078(9) 0.024(9) 0.003(7) 0.022(11) C01Y 0.067(10) 0.168(15) 0.070(9) 0.041(10) -0.002(7) 0.000(10) C01Z 0.087(11) 0.102(10) 0.096(10) 0.014(8) 0.004(8) -0.015(8) C1 0.155(9) 0.150(8) 0.140(8) 0.005(7) 0.054(7) -0.012(7) C02A 0.081(12) 0.133(13) 0.111(12) 0.002(9) 0.024(10) -0.039(10) C02C 0.146(17) 0.139(14) 0.081(11) -0.012(10) 0.035(12) 0.009(12) C02D 0.098(14) 0.136(13) 0.091(10) -0.025(9) 0.005(10) -0.004(11) C02E 0.064(11) 0.218(18) 0.090(12) -0.039(11) 0.015(9) -0.006(11) C02F 0.132(17) 0.055(9) 0.129(13) 0.002(9) 0.049(13) 0.014(10) C02G 0.086(12) 0.132(12) 0.124(12) 0.003(10) 0.038(11) -0.032(10) C02H 0.128(14) 0.166(13) 0.046(7) -0.020(8) 0.010(8) -0.046(11) C02I 0.089(12) 0.146(13) 0.089(10) 0.004(9) -0.001(9) -0.026(10) C02J 0.127(15) 0.136(14) 0.084(11) 0.005(9) 0.042(11) -0.008(12) C02K 0.112(14) 0.170(16) 0.097(13) -0.031(12) 0.013(10) -0.033(13) C43 0.112(9) 0.125(9) 0.099(8) -0.015(8) 0.047(7) 0.006(7) C02M 0.087(14) 0.190(16) 0.064(10) -0.013(9) -0.014(8) 0.016(11) C02N 0.146(18) 0.119(13) 0.094(12) 0.009(10) 0.035(13) -0.035(13) C02O 0.127(18) 0.147(14) 0.082(11) 0.003(10) -0.003(12) 0.020(13) C02P 0.072(11) 0.143(15) 0.115(14) 0.001(12) 0.037(9) -0.002(10) C02R 0.125(15) 0.111(11) 0.080(9) -0.020(8) 0.022(9) -0.035(10) C02V 0.074(11) 0.123(11) 0.121(13) -0.024(9) 0.045(11) -0.009(9) C57 0.136(10) 0.164(10) 0.128(9) -0.006(8) 0.063(8) 0.005(8) C02Y 0.092(14) 0.208(19) 0.088(10) 0.016(11) 0.016(10) 0.013(15) C02Z 0.115(14) 0.149(14) 0.068(10) 0.027(9) 0.020(9) 0.004(11) C32 0.112(13) 0.110(11) 0.103(11) -0.012(9) 0.002(10) -0.019(10) C03A 0.092(15) 0.136(15) 0.128(13) -0.029(11) 0.030(13) -0.056(12) C03B 0.103(15) 0.26(2) 0.104(12) -0.040(13) 0.054(11) -0.060(14) C03C 0.118(14) 0.101(12) 0.091(12) 0.032(9) 0.014(10) -0.005(10) C03D 0.068(11) 0.169(14) 0.057(8) 0.006(8) 0.001(8) 0.005(10) C03E 0.118(13) 0.114(11) 0.070(9) 0.000(9) 0.020(9) -0.013(10) C03F 0.120(14) 0.143(14) 0.076(9) -0.012(9) 0.032(9) -0.054(13) C03G 0.138(15) 0.173(14) 0.052(8) 0.028(9) 0.046(10) -0.020(12) C03H 0.074(10) 0.148(13) 0.109(11) -0.007(9) 0.013(8) -0.017(9) C28 0.122(9) 0.129(9) 0.107(8) 0.029(7) 0.037(7) -0.001(7) C03J 0.22(2) 0.060(10) 0.087(10) 0.000(8) 0.050(13) 0.020(11) C03K 0.115(13) 0.169(14) 0.066(9) 0.028(9) 0.017(8) -0.018(11) C03L 0.146(16) 0.111(13) 0.134(14) 0.008(11) 0.070(13) 0.008(11) C03N 0.121(18) 0.127(14) 0.134(16) 0.019(13) 0.006(13) -0.048(12) C03P 0.137(17) 0.199(18) 0.093(12) 0.019(13) -0.019(10) -0.028(14) C25 0.163(15) 0.38(3) 0.170(14) -0.095(16) 0.088(12) -0.113(17) C03S 0.18(2) 0.157(14) 0.077(9) -0.029(9) 0.033(11) -0.034(15) C03T 0.109(14) 0.127(13) 0.099(10) -0.007(9) -0.009(10) -0.016(11) C03U 0.073(11) 0.188(15) 0.094(10) 0.011(10) 0.001(8) -0.020(11) C26 0.118(10) 0.159(10) 0.105(8) 0.020(7) 0.051(7) 0.007(8) C03W 0.089(13) 0.25(2) 0.064(9) 0.026(10) 0.015(9) -0.018(13) C03X 0.16(2) 0.23(2) 0.109(13) 0.026(14) 0.065(14) -0.023(18) C03Y 0.175(18) 0.172(15) 0.046(7) 0.007(9) -0.023(8) 0.012(13) C37 0.120(16) 0.106(12) 0.093(11) -0.022(10) 0.028(11) 0.000(11) C04A 0.136(15) 0.127(13) 0.082(9) -0.003(8) 0.012(9) 0.003(11) C46 0.35(2) 0.209(17) 0.100(10) 0.025(10) 0.125(14) 0.020(15) C04C 0.147(19) 0.163(16) 0.079(11) 0.018(11) 0.027(11) -0.016(14) C04D 0.135(16) 0.127(14) 0.151(17) -0.017(13) 0.039(13) 0.036(12) C69 0.149(11) 0.152(10) 0.161(10) -0.014(8) 0.064(8) 0.008(8) C04H 0.138(17) 0.128(16) 0.165(17) 0.017(12) 0.019(14) -0.015(12) C04I 0.074(12) 0.25(2) 0.085(11) 0.020(12) 0.007(9) -0.007(13) C56 0.199(14) 0.200(13) 0.192(13) 0.006(9) 0.085(10) 0.006(10) C04L 0.120(14) 0.152(14) 0.102(11) -0.042(10) 0.014(10) -0.011(11) C04N 0.15(2) 0.33(3) 0.089(12) 0.010(16) 0.030(15) -0.08(2) C04O 0.105(13) 0.21(2) 0.103(11) 0.083(13) 0.031(9) 0.055(13) C04P 0.093(13) 0.25(2) 0.076(9) 0.008(11) 0.011(8) 0.047(15) C04R 0.099(14) 0.23(2) 0.094(12) -0.013(13) 0.014(10) 0.045(14) C04S 0.091(16) 0.25(2) 0.166(19) -0.011(17) 0.055(14) 0.004(16) C04U 0.252(16) 0.158(12) 0.220(14) 0.034(13) 0.124(13) 0.020(13) C04V 0.103(17) 0.26(3) 0.108(14) 0.024(16) 0.057(13) -0.025(18) C18 0.154(11) 0.174(10) 0.135(9) -0.011(8) 0.064(8) 0.018(8) C36 0.149(10) 0.148(10) 0.150(9) 0.026(8) 0.061(8) 0.009(8) C04Z 0.112(14) 0.196(17) 0.096(10) -0.055(11) -0.006(9) -0.019(13) C39 0.114(15) 0.108(12) 0.089(10) -0.003(9) 0.033(11) 0.014(11) C05C 0.17(2) 0.106(14) 0.176(18) -0.066(13) 0.024(17) -0.026(15) C24 0.172(18) 0.39(3) 0.205(17) -0.10(2) 0.095(14) -0.10(2) C05I 0.118(16) 0.186(18) 0.156(17) -0.041(15) 0.014(13) -0.004(14) C05K 0.115(16) 0.23(2) 0.120(14) -0.011(15) 0.010(11) 0.004(14) C05P 0.14(2) 0.28(3) 0.19(2) -0.05(2) 0.016(17) 0.06(2) C20 0.37(3) 0.222(19) 0.108(13) 0.009(12) 0.095(16) 0.012(18) C13 0.204(14) 0.249(14) 0.193(13) -0.014(12) 0.093(11) -0.020(12) C31 0.190(17) 0.183(15) 0.191(16) -0.001(13) 0.047(13) -0.015(13) C3 0.228(17) 0.172(14) 0.186(15) -0.009(13) 0.016(14) -0.034(14) C21 0.158(19) 0.106(11) 0.079(9) -0.002(8) 0.037(12) -0.013(11) C49 0.38(3) 0.24(2) 0.128(13) 0.048(13) 0.103(18) 0.007(19) C06D 0.137(19) 0.26(3) 0.176(19) -0.073(19) -0.022(15) 0.040(17) C06F 0.097(15) 0.30(3) 0.151(16) 0.090(18) 0.049(12) 0.024(17) C16 0.227(18) 0.160(14) 0.186(15) 0.026(12) 0.047(13) 0.016(14) C72 0.200(16) 0.252(18) 0.204(15) -0.011(14) 0.135(13) -0.005(15) C6 0.245(16) 0.248(15) 0.244(15) 0.039(13) 0.080(12) 0.021(13) C11 0.268(19) 0.31(2) 0.269(18) 0.039(16) 0.079(15) 0.019(16) C14 0.29(2) 0.29(2) 0.25(2) 0.029(16) 0.125(17) 0.055(17) C33 0.228(18) 0.197(15) 0.162(14) -0.056(12) 0.042(13) 0.030(14) C010 0.080(10) 0.107(11) 0.082(10) 0.005(9) 0.019(8) -0.007(8) C011 0.083(17) 0.14(2) 0.029(8) 0.000 0.012(9) 0.000 C19 0.117(14) 0.202(16) 0.066(9) -0.003(9) 0.033(9) -0.037(12) C47 0.25(2) 0.25(2) 0.231(19) -0.011(15) 0.098(17) -0.037(16) C48 0.194(18) 0.226(17) 0.201(16) -0.049(14) 0.041(13) 0.024(14) C17 0.162(14) 0.145(12) 0.124(11) 0.021(9) 0.042(10) 0.040(10) C64 0.230(15) 0.258(15) 0.228(14) 0.014(13) 0.083(12) 0.015(13) C42 0.110(8) 0.090(8) 0.070(6) 0.003(6) 0.039(6) -0.027(7) C016 0.17(2) 0.162(15) 0.068(11) -0.031(10) 0.034(14) -0.029(14) C65 0.249(16) 0.263(15) 0.258(15) -0.007(13) 0.085(12) 0.004(13) C58 0.077(15) 0.129(19) 0.094(15) 0.000 0.038(12) 0.000 C63 0.213(10) 0.228(10) 0.205(10) 0.000(8) 0.098(8) 0.003(8) C61 0.266(14) 0.183(11) 0.236(13) 0.028(11) 0.116(12) 0.016(12) C018 0.085(11) 0.097(11) 0.096(11) -0.034(10) 0.018(8) -0.011(9) C8 0.242(15) 0.270(15) 0.257(15) 0.013(13) 0.101(12) 0.045(13) C019 0.083(12) 0.130(12) 0.063(8) -0.014(8) -0.017(8) 0.001(10) C020 0.108(14) 0.129(12) 0.049(8) 0.009(7) -0.014(9) 0.017(10) C52 0.23(2) 0.209(17) 0.228(18) -0.025(14) 0.076(15) 0.003(15) C7 0.239(15) 0.232(14) 0.228(14) 0.032(12) 0.092(12) 0.031(12) C021 0.088(12) 0.160(14) 0.086(10) 0.023(10) 0.031(9) 0.015(10) C44 0.236(16) 0.228(16) 0.232(15) 0.000(10) 0.091(10) -0.003(10) C023 0.093(11) 0.115(11) 0.055(8) 0.005(8) 0.012(8) -0.007(9) C62 0.188(16) 0.224(16) 0.177(14) 0.003(13) 0.080(13) 0.026(14) C71 0.204(15) 0.281(15) 0.154(12) -0.005(12) 0.076(11) -0.036(13) C024 0.084(12) 0.117(12) 0.080(11) -0.002(9) -0.003(9) -0.028(10) C025 0.067(9) 0.164(15) 0.060(8) 0.009(9) 0.009(6) 0.020(9) C68 0.178(17) 0.298(19) 0.120(12) -0.003(13) 0.018(12) -0.094(15) C67 0.171(14) 0.273(15) 0.140(11) 0.008(11) 0.068(10) -0.071(12) C026 0.096(13) 0.127(12) 0.101(12) 0.055(10) 0.006(11) 0.001(10) C53 0.224(16) 0.261(15) 0.182(13) 0.010(13) 0.043(12) -0.024(13) C027 0.092(12) 0.085(10) 0.106(10) -0.018(8) 0.011(9) -0.010(9) C12 0.186(10) 0.208(10) 0.179(9) -0.014(8) 0.094(8) 0.000(8) C55 0.22(2) 0.249(19) 0.256(19) 0.027(15) 0.072(16) -0.040(15) C29 0.183(12) 0.182(12) 0.183(11) 0.005(9) 0.065(9) -0.004(9) C029 0.091(16) 0.21(2) 0.115(15) 0.020(14) 0.047(13) 0.016(14) C030 0.097(12) 0.140(14) 0.075(10) 0.022(10) 0.008(8) 0.026(11) C22 0.25(2) 0.175(15) 0.239(18) 0.007(14) 0.047(15) -0.042(15) C23 0.225(15) 0.229(15) 0.220(14) 0.002(10) 0.096(10) -0.006(10) C031 0.086(11) 0.181(14) 0.053(7) -0.019(9) 0.015(7) -0.023(11) C10 0.193(18) 0.262(18) 0.174(15) 0.005(13) 0.082(14) 0.019(14) C032 0.105(14) 0.099(11) 0.105(11) 0.025(9) 0.000(10) 0.042(10) C033 0.107(13) 0.144(13) 0.114(11) -0.034(10) 0.055(10) 0.002(10) C15 0.171(11) 0.180(11) 0.168(11) 0.013(9) 0.074(9) 0.018(9) C034 0.126(16) 0.182(18) 0.114(13) -0.080(14) 0.002(12) 0.002(15) C2 0.180(8) 0.174(8) 0.172(8) 0.011(7) 0.052(6) -0.018(7) C035 0.081(14) 0.23(2) 0.086(11) 0.036(14) 0.020(11) 0.008(15) C35 0.184(12) 0.180(12) 0.185(11) 0.012(9) 0.067(9) -0.005(9) C74 0.160(15) 0.255(17) 0.186(14) -0.015(14) 0.095(13) 0.010(14) C037 0.102(14) 0.122(12) 0.116(12) -0.006(10) 0.048(11) -0.017(11) C60 0.284(17) 0.220(14) 0.274(16) -0.004(13) 0.112(13) 0.005(13) C38 0.076(11) 0.125(11) 0.073(9) 0.009(7) 0.022(9) 0.011(9) C038 0.135(15) 0.113(11) 0.090(10) -0.025(9) 0.018(9) -0.004(11) C40 0.232(11) 0.232(11) 0.229(10) 0.025(8) 0.098(8) 0.015(8) C039 0.102(12) 0.129(12) 0.096(10) 0.013(9) 0.019(9) 0.000(9) C45 0.289(16) 0.230(14) 0.257(16) 0.026(13) 0.107(13) 0.010(13) C040 0.112(14) 0.117(11) 0.106(11) 0.030(9) 0.027(9) 0.030(10) C041 0.087(13) 0.169(15) 0.115(13) -0.011(11) -0.001(11) -0.036(11) C41 0.24(2) 0.28(2) 0.23(2) 0.082(19) 0.090(19) 0.06(2) C042 0.075(12) 0.136(18) 0.153(15) 0.000(13) -0.021(10) 0.014(12) C9 0.25(2) 0.31(2) 0.220(19) -0.008(16) 0.084(16) 0.008(16) C043 0.079(11) 0.165(14) 0.064(8) -0.008(9) 0.007(8) 0.019(10) C4 0.203(14) 0.200(13) 0.206(13) 0.009(12) 0.032(11) 0.015(12) C59 0.285(17) 0.219(14) 0.271(16) 0.018(13) 0.098(13) -0.010(14) C50 0.37(3) 0.201(17) 0.094(11) 0.013(11) 0.116(15) 0.039(17) C5 0.237(18) 0.207(16) 0.228(17) 0.035(15) 0.022(16) -0.047(15) C046 0.103(16) 0.28(2) 0.106(12) 0.030(13) 0.057(12) -0.007(15) C73 0.119(9) 0.141(9) 0.109(8) 0.012(7) 0.045(7) 0.019(8) C048 0.098(12) 0.120(13) 0.097(10) -0.012(9) -0.032(9) 0.016(11) C049 0.093(12) 0.133(12) 0.082(10) -0.010(9) 0.008(8) -0.013(10) C27 0.166(16) 0.40(3) 0.158(14) -0.094(16) 0.098(13) -0.135(18) C053 0.127(15) 0.235(19) 0.059(9) 0.011(10) 0.008(10) -0.061(14) C66 0.182(19) 0.38(3) 0.182(18) -0.067(18) 0.083(15) -0.11(2) C30 0.170(11) 0.192(11) 0.183(11) 0.000(8) 0.079(9) 0.010(9) C061 0.092(15) 0.32(3) 0.137(15) 0.078(17) 0.026(11) -0.038(17) C54 0.178(16) 0.148(13) 0.219(16) 0.003(12) 0.048(13) 0.030(12) C51 0.176(10) 0.179(9) 0.187(9) 0.011(7) 0.081(8) 0.009(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti01 Ti1 3.181(4) . ? Ti01 O0A 2.123(9) . ? Ti01 O0C 2.064(10) . ? Ti01 O0M 1.942(9) . ? Ti01 O0O 1.799(9) . ? Ti01 O0P 2.087(9) . ? Ti01 O09 1.831(8) . ? Ti1 Ti07 3.079(5) . ? Ti1 O0C 2.021(10) . ? Ti1 O0F 1.908(9) . ? Ti1 O0M 2.011(10) . ? Ti1 O4 2.062(15) . ? Ti1 O014 1.762(9) . ? Ti1 O15 1.940(16) . ? Ti02 Ti05 3.216(5) . ? Ti02 O0B 1.831(8) . ? Ti02 O0D 1.974(9) . ? Ti02 O0E 2.129(10) . ? Ti02 O0G 2.093(8) . ? Ti02 O0H 1.808(10) . ? Ti02 O0S 2.098(8) . ? Ti03 Ti07 3.171(4) . ? Ti03 O0F 1.932(8) . ? Ti03 O00J 2.133(10) . ? Ti03 O0N 2.144(10) 2_655 ? Ti03 O0Q 2.082(9) . ? Ti03 O00U 1.859(9) . ? Ti03 O00W 1.787(10) . ? Ti04 Ti08 3.192(5) . ? Ti04 O0I 2.132(9) . ? Ti04 O0K 2.137(10) . ? Ti04 O0L 1.906(9) . ? Ti04 O0R 1.844(9) . ? Ti04 O0T 2.063(9) . ? Ti04 O00V 1.859(11) . ? Ti05 Ti08 3.071(4) . ? Ti05 O0D 2.000(10) . ? Ti05 O0E 1.984(9) . ? Ti05 O0L 1.889(8) . ? Ti05 O00Y 1.737(9) . ? Ti05 O1 2.091(15) . ? Ti05 O2 2.088(15) . ? Ti07 O0F 2.013(8) . ? Ti07 O0M 1.868(10) . ? Ti07 O0Q 1.951(10) . ? Ti07 O6 1.94(2) . ? Ti07 O012 1.754(12) . ? Ti08 O0D 1.841(8) . ? Ti08 O0L 2.034(10) . ? Ti08 O0T 2.005(9) . ? Ti08 O3 2.440(19) . ? Ti08 O8 1.851(15) . ? Ti08 O013 1.700(13) . ? O0A C00X 1.242(15) . ? O0B C010 1.348(14) . ? O0C C01K 1.35(2) . ? O0E C02P 1.395(19) . ? O0G C70 1.242(10) . ? O0H C01G 1.344(17) . ? O0I C00X 1.256(15) . ? O00J C01I 1.263(11) . ? O0K C42 1.298(14) . ? O0N Ti03 2.144(10) 2_655 ? O0N C011 1.277(13) . ? O0O C01S 1.38(2) . ? O0P C42 1.218(16) . ? O0Q C57 1.45(2) . ? O0R C020 1.407(17) . ? O0S C58 1.250(12) . ? O0T C02N 1.493(18) . ? O00U C01L 1.44(2) . ? O00V C01C 1.282(15) . ? O00W C43 1.314(18) . ? O00Y C01U 1.433(16) . ? O1 C30 1.274(10) . ? O2 C51 1.272(10) . ? O4 C23 1.283(10) . ? O5 C30 1.20(3) . ? O7 C23 1.32(3) . ? O09 C016 1.341(19) . ? O012 C029 1.39(2) . ? O013 C39 1.422(18) . ? O014 C03C 1.430(17) . ? O15 C44 1.269(10) . ? O17 C51 1.28(2) . ? O23 C44 1.25(3) . ? C00X C42 1.49(2) . ? C70 O0G 1.242(10) 2_655 ? C70 C58 1.58(3) . ? C34 H34 0.9500 . ? C34 C1 1.36(2) . ? C34 C21 1.42(2) . ? C01B C01E 1.521(17) . ? C01B C010 1.396(17) . ? C01B C025 1.432(18) . ? C01C C01D 1.373(19) . ? C01C C02G 1.345(19) . ? C01D C02H 1.564(19) . ? C01D C02O 1.33(2) . ? C01E H01A 0.9900 . ? C01E H01B 0.9900 . ? C01E C37 1.50(2) . ? C01G C01N 1.34(2) . ? C01G C027 1.38(2) . ? C01H C01S 1.38(2) . ? C01H C02I 1.37(2) . ? C01H C039 1.554(19) . ? C01I O00J 1.263(11) 2_655 ? C01I C011 1.44(3) . ? C01J C01V 1.400(19) . ? C01J C02J 1.40(2) . ? C01J C034 1.49(2) . ? C01K C019 1.39(2) . ? C01K C032 1.42(2) . ? C01L C01T 1.48(2) . ? C01L C02F 1.25(2) . ? C01M C01V 1.405(18) . ? C01M C01Z 1.500(18) . ? C01M C03C 1.33(2) . ? C01N C038 1.55(2) . ? C01N C042 1.28(2) . ? C01O C43 1.349(19) . ? C01O C04A 1.595(19) . ? C01O C04H 1.47(2) . ? C01P C03E 1.390(17) . ? C01P C010 1.456(17) . ? C01P C038 1.545(18) . ? C01Q C02A 1.52(2) . ? C01Q C016 1.39(2) . ? C01Q C053 1.41(2) . ? C01R H01R 0.9500 . ? C01R C02C 1.39(2) . ? C01R C024 1.46(2) . ? C01S C026 1.34(2) . ? C01T C03F 1.408(19) . ? C01T C03J 1.30(2) . ? C01U C03G 1.299(19) . ? C01U C031 1.52(2) . ? C01V H01V 0.9500 . ? C01X H01C 0.9900 . ? C01X H01D 0.9900 . ? C01X C01Y 1.46(2) . ? C01X C03G 1.48(2) . ? C01Y C02P 1.45(2) . ? C01Y C04O 1.47(2) . ? C01Z H01E 0.9900 . ? C01Z H01F 0.9900 . ? C01Z C019 1.59(2) . ? C1 C32 1.35(2) . ? C1 C2 1.51(3) . ? C02A H02A 0.9900 . ? C02A H02B 0.9900 . ? C02A C035 1.34(2) . ? C02C C02K 1.37(2) . ? C02C C46 1.50(2) . ? C02D H02D 0.9500 . ? C02D C03A 1.36(2) . ? C02D C019 1.45(2) . ? C02E C03S 1.59(2) . ? C02E C03W 1.44(2) . ? C02E C016 1.34(2) . ? C02F C03T 1.43(2) . ? C02F C04A 1.49(2) . ? C02G C19 1.41(2) . ? C02G C033 1.56(2) . ? C02H H02C 0.9900 . ? C02H H02E 0.9900 . ? C02H C02Z 1.59(2) . ? C02I H02I 0.9500 . ? C02I C03B 1.47(2) . ? C02J H02J 0.9500 . ? C02J C023 1.314(19) . ? C02K H02K 0.9500 . ? C02K C02Z 1.40(2) . ? C43 C03L 1.36(2) . ? C02M C03D 1.32(2) . ? C02M C63 1.49(3) . ? C02M C041 1.48(2) . ? C02N C02Z 1.40(2) . ? C02N C024 1.38(2) . ? C02O H02O 0.9500 . ? C02O C021 1.40(2) . ? C02P C030 1.34(2) . ? C02R H02F 0.9900 . ? C02R H02G 0.9900 . ? C02R C02V 1.57(2) . ? C02R C031 1.460(19) . ? C02V C03D 1.32(2) . ? C02V C020 1.43(2) . ? C57 C26 1.40(2) . ? C57 C73 1.34(2) . ? C02Y H02H 0.9900 . ? C02Y H02L 0.9900 . ? C02Y C21 1.46(2) . ? C02Y C024 1.41(2) . ? C32 H32 0.9500 . ? C32 C37 1.36(2) . ? C03A C03N 1.52(3) . ? C03A C037 1.452(10) . ? C03B C25 1.56(3) . ? C03B C046 1.39(2) . ? C03C C023 1.39(2) . ? C03D H03D 0.9500 . ? C03E H03E 0.9500 . ? C03E C018 1.301(18) . ? C03F H03A 0.9900 . ? C03F H03B 0.9900 . ? C03F C023 1.63(2) . ? C03G C03U 1.47(2) . ? C03H H03C 0.9900 . ? C03H H03F 0.9900 . ? C03H C027 1.57(2) . ? C03H C030 1.51(2) . ? C28 C04D 1.45(2) . ? C28 C04O 1.38(2) . ? C28 C15 1.58(3) . ? C03J H03J 0.9500 . ? C03J C048 1.44(2) . ? C03K H03K 0.9500 . ? C03K C031 1.464(18) . ? C03K C043 1.43(2) . ? C03L C36 1.38(2) . ? C03L C040 1.60(2) . ? C03N C05I 1.46(2) . ? C03N C05K 1.46(3) . ? C03N C05P 1.465(10) . ? C03P H03G 0.9800 . ? C03P H03H 0.9800 . ? C03P H03I 0.9800 . ? C03P C04C 1.43(2) . ? C25 C24 1.52(4) . ? C25 C27 1.57(3) . ? C25 C66 1.54(4) . ? C03S H03L 0.9900 . ? C03S H03M 0.9900 . ? C03S C026 1.57(2) . ? C03T H03T 0.9500 . ? C03T C048 1.47(2) . ? C03U H03U 0.9500 . ? C03U C043 1.39(2) . ? C26 C04P 1.47(2) . ? C26 C04R 1.54(2) . ? C03W H03N 0.9900 . ? C03W H03O 0.9900 . ? C03W C04I 1.430(10) . ? C03X H03X 0.9500 . ? C03X C56 1.32(3) . ? C03X C73 1.40(3) . ? C03Y H03P 0.9800 . ? C03Y H03Q 0.9800 . ? C03Y H03R 0.9800 . ? C03Y C049 1.402(19) . ? C37 C39 1.36(2) . ? C04A H04A 0.9900 . ? C04A H04B 0.9900 . ? C46 C20 1.38(3) . ? C46 C49 1.48(4) . ? C46 C50 1.57(3) . ? C04C C04I 1.55(2) . ? C04C C06F 1.40(2) . ? C04C C061 1.58(3) . ? C04D H04D 0.9500 . ? C04D C030 1.38(2) . ? C69 H69 0.9500 . ? C69 C05C 1.46(3) . ? C69 C027 1.43(2) . ? C04H H04H 0.9500 . ? C04H C04U 1.378(10) . ? C04I C053 1.40(2) . ? C56 C04P 1.44(3) . ? C56 C40 1.67(4) . ? C04L H04C 0.9800 . ? C04L H04E 0.9800 . ? C04L H04F 0.9800 . ? C04L C049 1.56(2) . ? C04N H04N 0.9500 . ? C04N C04S 1.366(10) . ? C04N C035 1.49(3) . ? C04O H04O 0.9500 . ? C04P H04P 0.9500 . ? C04R H04G 0.9900 . ? C04R H04I 0.9900 . ? C04R C04V 1.42(3) . ? C04S C18 1.47(3) . ? C04S C41 1.66(4) . ? C04U C36 1.40(3) . ? C04U C61 1.480(10) . ? C04V C18 1.35(3) . ? C04V C029 1.42(3) . ? C18 H18 0.9500 . ? C36 H36 0.9500 . ? C04Z H04J 0.9800 . ? C04Z H04K 0.9800 . ? C04Z H04L 0.9800 . ? C04Z C049 1.62(2) . ? C39 C21 1.43(2) . ? C05C C35 1.57(3) . ? C05C C042 1.30(2) . ? C24 H24A 0.9803 . ? C24 H24B 0.9788 . ? C24 H24C 0.9804 . ? C05I H05A 0.9800 . ? C05I H05B 0.9800 . ? C05I H05C 0.9800 . ? C05K H05D 0.9800 . ? C05K H05E 0.9800 . ? C05K H05F 0.9800 . ? C05P H05G 0.9800 . ? C05P H05H 0.9800 . ? C05P H05I 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C13 C12 1.44(3) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C31 C35 1.49(3) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C3 C2 1.45(3) . ? C49 H49A 0.9802 . ? C49 H49B 0.9805 . ? C49 H49C 0.9787 . ? C06D H06A 0.9795 . ? C06D H06B 0.9801 . ? C06D H06C 0.9801 . ? C06D C29 1.69(3) . ? C06F H06D 0.9800 . ? C06F H06E 0.9800 . ? C06F H06F 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C16 C15 1.44(3) . ? C72 H72A 0.9798 . ? C72 H72B 0.9798 . ? C72 H72C 0.9803 . ? C72 C12 1.440(10) . ? C6 H6A 0.9802 . ? C6 H6B 0.9797 . ? C6 H6C 0.9800 . ? C6 C40 1.457(10) . ? C11 H11A 0.9799 . ? C11 H11B 0.9799 . ? C11 H11C 0.9793 . ? C11 C41 1.461(10) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C14 C15 1.454(10) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C33 C034 1.50(3) . ? C011 O0N 1.277(13) 2_655 ? C19 H19 0.9500 . ? C19 C021 1.44(2) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C47 C034 1.43(3) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C48 C034 1.55(3) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C17 C15 1.457(10) . ? C64 H64A 0.9800 . ? C64 H64B 0.9804 . ? C64 H64C 0.9799 . ? C64 C63 1.59(3) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C65 C63 1.468(10) . ? C58 O0S 1.250(12) 2_655 ? C63 C62 1.57(3) . ? C61 C60 1.471(10) . ? C61 C45 1.479(10) . ? C61 C59 1.461(10) . ? C018 C025 1.366(18) . ? C018 C049 1.582(19) . ? C8 H8A 0.9801 . ? C8 H8B 0.9799 . ? C8 H8C 0.9801 . ? C8 C40 1.42(3) . ? C020 C38 1.37(2) . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C52 C35 1.46(3) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C7 C40 1.59(3) . ? C021 C12 1.47(3) . ? C44 C23 1.457(10) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C71 H71A 0.9794 . ? C71 H71B 0.9809 . ? C71 H71C 0.9794 . ? C71 C67 1.55(3) . ? C025 H025 0.9500 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C68 C67 1.42(3) . ? C67 C53 1.68(3) . ? C67 C043 1.59(2) . ? C026 C046 1.43(2) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C12 C74 1.52(3) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C55 C29 1.58(3) . ? C29 C048 1.44(3) . ? C29 C54 1.48(3) . ? C029 C035 1.46(3) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C22 C35 1.461(10) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C10 C41 1.454(10) . ? C032 C037 1.41(2) . ? C032 C039 1.61(2) . ? C033 H03S 0.9900 . ? C033 H03V 0.9900 . ? C033 C38 1.528(19) . ? C2 C4 1.450(10) . ? C2 C5 1.449(10) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C037 H037 0.9500 . ? C60 H60A 0.9795 . ? C60 H60B 0.9802 . ? C60 H60C 0.9795 . ? C38 C041 1.35(2) . ? C038 H03W 0.9900 . ? C038 H03Y 0.9900 . ? C039 H03Z 0.9900 . ? C039 H 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C040 H04M 0.9900 . ? C040 H04Q 0.9900 . ? C040 C73 1.49(2) . ? C041 H041 0.9500 . ? C41 C9 1.49(3) . ? C042 H042 0.9500 . ? C9 H9A 0.9801 . ? C9 H9B 0.9804 . ? C9 H9C 0.9805 . ? C4 H4A 0.9802 . ? C4 H4B 0.9795 . ? C4 H4C 0.9790 . ? C59 H59A 0.9798 . ? C59 H59B 0.9799 . ? C59 H59C 0.9801 . ? C50 H50A 0.9799 . ? C50 H50B 0.9793 . ? C50 H50C 0.9798 . ? C5 H5A 0.9796 . ? C5 H5B 0.9801 . ? C5 H5C 0.9806 . ? C046 H046 0.9500 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C053 H05J 0.9900 . ? C053 H05K 0.9900 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C30 C51 1.453(10) . ? C061 H06G 0.9800 . ? C061 H06H 0.9800 . ? C061 H06I 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O0A Ti01 Ti1 118.5(2) . . ? O0C Ti01 Ti1 38.4(3) . . ? O0C Ti01 O0A 82.2(4) . . ? O0C Ti01 O0P 89.3(4) . . ? O0M Ti01 Ti1 37.2(3) . . ? O0M Ti01 O0A 154.9(4) . . ? O0M Ti01 O0C 75.1(4) . . ? O0M Ti01 O0P 91.7(4) . . ? O0O Ti01 Ti1 100.9(3) . . ? O0O Ti01 O0A 88.5(4) . . ? O0O Ti01 O0C 88.8(4) . . ? O0O Ti01 O0M 101.3(4) . . ? O0O Ti01 O0P 165.8(4) . . ? O0O Ti01 O09 94.8(4) . . ? O0P Ti01 Ti1 86.2(3) . . ? O0P Ti01 O0A 77.3(4) . . ? O09 Ti01 Ti1 139.8(3) . . ? O09 Ti01 O0A 98.5(4) . . ? O09 Ti01 O0C 176.4(4) . . ? O09 Ti01 O0M 103.6(5) . . ? O09 Ti01 O0P 87.3(4) . . ? Ti07 Ti1 Ti01 70.93(10) . . ? O0C Ti1 Ti01 39.4(3) . . ? O0C Ti1 Ti07 108.0(3) . . ? O0C Ti1 O4 89.2(5) . . ? O0F Ti1 Ti01 108.0(3) . . ? O0F Ti1 Ti07 39.5(2) . . ? O0F Ti1 O0C 146.9(4) . . ? O0F Ti1 O0M 72.5(4) . . ? O0F Ti1 O4 84.0(5) . . ? O0F Ti1 O15 109.0(6) . . ? O0M Ti1 Ti01 35.7(3) . . ? O0M Ti1 Ti07 35.9(3) . . ? O0M Ti1 O0C 74.6(4) . . ? O0M Ti1 O4 82.1(6) . . ? O4 Ti1 Ti01 88.7(5) . . ? O4 Ti1 Ti07 70.1(5) . . ? O014 Ti1 Ti01 111.6(4) . . ? O014 Ti1 Ti07 128.8(4) . . ? O014 Ti1 O0C 97.7(4) . . ? O014 Ti1 O0F 102.0(4) . . ? O014 Ti1 O0M 122.8(5) . . ? O014 Ti1 O4 155.2(7) . . ? O014 Ti1 O15 82.3(7) . . ? O15 Ti1 Ti01 136.3(5) . . ? O15 Ti1 Ti07 132.8(6) . . ? O15 Ti1 O0C 99.7(6) . . ? O15 Ti1 O0M 154.5(7) . . ? O15 Ti1 O4 73.0(8) . . ? O0B Ti02 Ti05 140.8(3) . . ? O0B Ti02 O0D 105.1(4) . . ? O0B Ti02 O0E 175.9(4) . . ? O0B Ti02 O0G 95.8(4) . . ? O0B Ti02 O0S 87.4(4) . . ? O0D Ti02 Ti05 36.3(3) . . ? O0D Ti02 O0E 73.1(4) . . ? O0D Ti02 O0G 154.7(3) . . ? O0D Ti02 O0S 89.3(4) . . ? O0E Ti02 Ti05 37.0(2) . . ? O0G Ti02 Ti05 120.3(2) . . ? O0G Ti02 O0E 85.1(3) . . ? O0G Ti02 O0S 77.4(3) . . ? O0H Ti02 Ti05 102.2(3) . . ? O0H Ti02 O0B 93.6(4) . . ? O0H Ti02 O0D 105.1(4) . . ? O0H Ti02 O0E 90.4(4) . . ? O0H Ti02 O0G 87.4(4) . . ? O0H Ti02 O0S 164.8(4) . . ? O0S Ti02 Ti05 86.3(3) . . ? O0S Ti02 O0E 89.0(3) . . ? O0F Ti03 Ti07 37.4(2) . . ? O0F Ti03 O00J 154.0(4) . . ? O0F Ti03 O0N 86.7(4) . 2_655 ? O0F Ti03 O0Q 74.0(4) . . ? O00J Ti03 Ti07 119.9(2) . . ? O00J Ti03 O0N 76.9(4) . 2_655 ? O0N Ti03 Ti07 84.9(2) 2_655 . ? O0Q Ti03 Ti07 36.7(3) . . ? O0Q Ti03 O00J 85.5(4) . . ? O0Q Ti03 O0N 88.4(4) . 2_655 ? O00U Ti03 Ti07 140.5(3) . . ? O00U Ti03 O0F 103.5(4) . . ? O00U Ti03 O00J 95.9(4) . . ? O00U Ti03 O0N 88.1(4) . 2_655 ? O00U Ti03 O0Q 175.9(4) . . ? O00W Ti03 Ti07 101.8(3) . . ? O00W Ti03 O0F 105.1(4) . . ? O00W Ti03 O00J 90.7(4) . . ? O00W Ti03 O0N 167.5(4) . 2_655 ? O00W Ti03 O0Q 90.7(4) . . ? O00W Ti03 O00U 93.1(4) . . ? O0I Ti04 Ti08 118.0(3) . . ? O0I Ti04 O0K 77.5(4) . . ? O0K Ti04 Ti08 83.9(3) . . ? O0L Ti04 Ti08 37.3(3) . . ? O0L Ti04 O0I 153.9(4) . . ? O0L Ti04 O0K 89.1(4) . . ? O0L Ti04 O0T 74.4(4) . . ? O0R Ti04 Ti08 139.3(3) . . ? O0R Ti04 O0I 97.8(4) . . ? O0R Ti04 O0K 85.9(4) . . ? O0R Ti04 O0L 103.5(4) . . ? O0R Ti04 O0T 174.4(4) . . ? O0R Ti04 O00V 92.7(4) . . ? O0T Ti04 Ti08 37.7(2) . . ? O0T Ti04 O0I 83.0(3) . . ? O0T Ti04 O0K 88.8(4) . . ? O00V Ti04 Ti08 105.6(3) . . ? O00V Ti04 O0I 89.3(4) . . ? O00V Ti04 O0K 166.4(4) . . ? O00V Ti04 O0L 104.4(4) . . ? O00V Ti04 O0T 92.9(4) . . ? Ti08 Ti05 Ti02 69.98(9) . . ? O0D Ti05 Ti02 35.7(2) . . ? O0D Ti05 Ti08 35.2(2) . . ? O0D Ti05 O1 159.5(5) . . ? O0D Ti05 O2 89.8(6) . . ? O0E Ti05 Ti02 40.2(3) . . ? O0E Ti05 Ti08 108.5(3) . . ? O0E Ti05 O0D 75.8(4) . . ? O0E Ti05 O1 102.8(4) . . ? O0E Ti05 O2 91.2(5) . . ? O0L Ti05 Ti02 108.6(3) . . ? O0L Ti05 Ti08 40.2(3) . . ? O0L Ti05 O0D 72.9(4) . . ? O0L Ti05 O0E 148.4(4) . . ? O0L Ti05 O1 105.1(5) . . ? O0L Ti05 O2 84.9(5) . . ? O00Y Ti05 Ti02 109.9(4) . . ? O00Y Ti05 Ti08 128.4(4) . . ? O00Y Ti05 O0D 120.2(5) . . ? O00Y Ti05 O0E 94.6(4) . . ? O00Y Ti05 O0L 104.4(4) . . ? O00Y Ti05 O1 80.2(6) . . ? O00Y Ti05 O2 150.0(7) . . ? O1 Ti05 Ti02 140.6(4) . . ? O1 Ti05 Ti08 134.1(4) . . ? O2 Ti05 Ti02 93.3(5) . . ? O2 Ti05 Ti08 76.8(5) . . ? O2 Ti05 O1 69.7(7) . . ? Ti1 Ti07 Ti03 70.99(10) . . ? O0F Ti07 Ti1 37.1(2) . . ? O0F Ti07 Ti03 35.6(2) . . ? O0M Ti07 Ti1 39.1(3) . . ? O0M Ti07 Ti03 108.8(3) . . ? O0M Ti07 O0F 73.2(4) . . ? O0M Ti07 O0Q 147.5(4) . . ? O0M Ti07 O6 103.9(6) . . ? O0Q Ti07 Ti1 108.4(3) . . ? O0Q Ti07 Ti03 39.7(3) . . ? O0Q Ti07 O0F 75.2(4) . . ? O6 Ti07 Ti1 122.0(6) . . ? O6 Ti07 Ti03 128.5(5) . . ? O6 Ti07 O0F 143.5(7) . . ? O6 Ti07 O0Q 96.7(5) . . ? O012 Ti07 Ti1 130.1(4) . . ? O012 Ti07 Ti03 110.6(4) . . ? O012 Ti07 O0F 119.4(5) . . ? O012 Ti07 O0M 106.3(5) . . ? O012 Ti07 O0Q 95.8(5) . . ? O012 Ti07 O6 96.5(8) . . ? Ti05 Ti08 Ti04 70.73(10) . . ? O0D Ti08 Ti04 107.7(3) . . ? O0D Ti08 Ti05 38.7(3) . . ? O0D Ti08 O0L 73.1(4) . . ? O0D Ti08 O0T 145.7(4) . . ? O0D Ti08 O3 80.8(5) . . ? O0D Ti08 O8 91.2(5) . . ? O0L Ti08 Ti04 34.6(2) . . ? O0L Ti08 Ti05 36.8(2) . . ? O0L Ti08 O3 76.6(5) . . ? O0T Ti08 Ti04 39.0(3) . . ? O0T Ti08 Ti05 107.1(3) . . ? O0T Ti08 O0L 73.0(4) . . ? O0T Ti08 O3 96.6(5) . . ? O3 Ti08 Ti04 80.7(5) . . ? O3 Ti08 Ti05 86.1(4) . . ? O8 Ti08 Ti04 104.1(5) . . ? O8 Ti08 Ti05 89.1(6) . . ? O8 Ti08 O0L 103.4(7) . . ? O8 Ti08 O0T 91.3(5) . . ? O8 Ti08 O3 171.7(6) . . ? O013 Ti08 Ti04 120.9(4) . . ? O013 Ti08 Ti05 142.1(5) . . ? O013 Ti08 O0D 110.3(5) . . ? O013 Ti08 O0L 137.7(6) . . ? O013 Ti08 O0T 98.4(5) . . ? O013 Ti08 O3 63.1(6) . . ? O013 Ti08 O8 118.3(8) . . ? C00X O0A Ti01 113.4(9) . . ? C010 O0B Ti02 135.5(8) . . ? Ti1 O0C Ti01 102.3(5) . . ? C01K O0C Ti01 134.4(9) . . ? C01K O0C Ti1 123.3(9) . . ? Ti02 O0D Ti05 108.0(4) . . ? Ti08 O0D Ti02 141.9(5) . . ? Ti08 O0D Ti05 106.1(5) . . ? Ti05 O0E Ti02 102.8(4) . . ? C02P O0E Ti02 128.0(8) . . ? C02P O0E Ti05 128.7(8) . . ? Ti1 O0F Ti03 141.9(5) . . ? Ti1 O0F Ti07 103.4(4) . . ? Ti03 O0F Ti07 107.0(4) . . ? C70 O0G Ti02 116.5(9) . . ? C01G O0H Ti02 140.2(9) . . ? C00X O0I Ti04 114.6(10) . . ? C01I O00J Ti03 114.1(10) . . ? C42 O0K Ti04 112.5(10) . . ? Ti04 O0L Ti08 108.2(4) . . ? Ti05 O0L Ti04 145.6(6) . . ? Ti05 O0L Ti08 103.0(4) . . ? Ti01 O0M Ti1 107.1(5) . . ? Ti07 O0M Ti01 145.0(5) . . ? Ti07 O0M Ti1 105.0(4) . . ? C011 O0N Ti03 111.5(11) . 2_655 ? C01S O0O Ti01 136.6(9) . . ? C42 O0P Ti01 113.7(9) . . ? Ti07 O0Q Ti03 103.6(5) . . ? C57 O0Q Ti03 127.7(9) . . ? C57 O0Q Ti07 128.4(9) . . ? C020 O0R Ti04 133.0(9) . . ? C58 O0S Ti02 116.2(10) . . ? Ti08 O0T Ti04 103.4(4) . . ? C02N O0T Ti04 134.4(10) . . ? C02N O0T Ti08 121.8(9) . . ? C01L O00U Ti03 132.1(9) . . ? C01C O00V Ti04 137.4(9) . . ? C43 O00W Ti03 141.3(10) . . ? C01U O00Y Ti05 144.5(9) . . ? C30 O1 Ti05 125.9(17) . . ? C51 O2 Ti05 120.8(18) . . ? C23 O4 Ti1 117(2) . . ? C016 O09 Ti01 132.8(10) . . ? C029 O012 Ti07 144.9(12) . . ? C39 O013 Ti08 165.8(11) . . ? C03C O014 Ti1 143.2(11) . . ? C44 O15 Ti1 126(2) . . ? O0A C00X O0I 126.6(15) . . ? O0A C00X C42 116.1(14) . . ? O0I C00X C42 117.4(14) . . ? O0G C70 O0G 129.9(17) 2_655 . ? O0G C70 C58 115.0(8) 2_655 . ? O0G C70 C58 115.0(8) . . ? C1 C34 H34 116.6 . . ? C1 C34 C21 127(2) . . ? C21 C34 H34 116.6 . . ? C010 C01B C01E 118.4(12) . . ? C010 C01B C025 116.8(13) . . ? C025 C01B C01E 124.7(12) . . ? O00V C01C C01D 119.0(15) . . ? O00V C01C C02G 121.0(15) . . ? C02G C01C C01D 120.0(15) . . ? C01C C01D C02H 116.5(14) . . ? C02O C01D C01C 120.3(14) . . ? C02O C01D C02H 122.6(14) . . ? C01B C01E H01A 107.6 . . ? C01B C01E H01B 107.6 . . ? H01A C01E H01B 107.0 . . ? C37 C01E C01B 119.0(11) . . ? C37 C01E H01A 107.6 . . ? C37 C01E H01B 107.6 . . ? O0H C01G C01N 121.1(16) . . ? O0H C01G C027 115.4(15) . . ? C01N C01G C027 123.5(17) . . ? C01S C01H C039 120.6(16) . . ? C02I C01H C01S 119.7(15) . . ? C02I C01H C039 119.6(16) . . ? O00J C01I O00J 126(2) 2_655 . ? O00J C01I C011 117.2(10) 2_655 . ? O00J C01I C011 117.2(10) . . ? C01V C01J C02J 117.1(14) . . ? C01V C01J C034 124.8(17) . . ? C02J C01J C034 118.1(15) . . ? O0C C01K C019 125.9(19) . . ? O0C C01K C032 119.8(14) . . ? C019 C01K C032 114.2(19) . . ? O00U C01L C01T 105.7(18) . . ? C02F C01L O00U 125.7(16) . . ? C02F C01L C01T 128.6(16) . . ? C01V C01M C01Z 119.4(15) . . ? C03C C01M C01V 119.5(13) . . ? C03C C01M C01Z 121.1(13) . . ? C01G C01N C038 121.9(15) . . ? C042 C01N C01G 117.0(17) . . ? C042 C01N C038 119.9(15) . . ? C43 C01O C04A 123.0(14) . . ? C43 C01O C04H 119.6(15) . . ? C04H C01O C04A 117.2(15) . . ? C03E C01P C010 118.5(12) . . ? C03E C01P C038 119.2(13) . . ? C010 C01P C038 122.1(11) . . ? C016 C01Q C02A 120.9(15) . . ? C016 C01Q C053 120.8(15) . . ? C053 C01Q C02A 118.2(15) . . ? C02C C01R H01R 115.6 . . ? C02C C01R C024 128.8(16) . . ? C024 C01R H01R 115.6 . . ? C01H C01S O0O 115.5(15) . . ? C026 C01S O0O 121.9(18) . . ? C026 C01S C01H 122.5(19) . . ? C03F C01T C01L 125.2(16) . . ? C03J C01T C01L 112.3(15) . . ? C03J C01T C03F 122.5(16) . . ? O00Y C01U C031 110.6(14) . . ? C03G C01U O00Y 121.1(15) . . ? C03G C01U C031 127.7(13) . . ? C01J C01V C01M 119.6(14) . . ? C01J C01V H01V 120.2 . . ? C01M C01V H01V 120.2 . . ? H01C C01X H01D 107.8 . . ? C01Y C01X H01C 109.1 . . ? C01Y C01X H01D 109.1 . . ? C01Y C01X C03G 112.4(14) . . ? C03G C01X H01C 109.1 . . ? C03G C01X H01D 109.1 . . ? C02P C01Y C01X 125.1(14) . . ? C02P C01Y C04O 116.3(19) . . ? C04O C01Y C01X 118.5(15) . . ? C01M C01Z H01E 108.6 . . ? C01M C01Z H01F 108.6 . . ? C01M C01Z C019 114.5(11) . . ? H01E C01Z H01F 107.6 . . ? C019 C01Z H01E 108.6 . . ? C019 C01Z H01F 108.6 . . ? C34 C1 C2 123(2) . . ? C32 C1 C34 115(2) . . ? C32 C1 C2 122(2) . . ? C01Q C02A H02A 107.4 . . ? C01Q C02A H02B 107.4 . . ? H02A C02A H02B 107.0 . . ? C035 C02A C01Q 119.5(15) . . ? C035 C02A H02A 107.4 . . ? C035 C02A H02B 107.4 . . ? C01R C02C C46 122(2) . . ? C02K C02C C01R 115.6(16) . . ? C02K C02C C46 122(2) . . ? C03A C02D H02D 120.6 . . ? C03A C02D C019 118.7(16) . . ? C019 C02D H02D 120.6 . . ? C03W C02E C03S 117.2(15) . . ? C016 C02E C03S 120.9(18) . . ? C016 C02E C03W 121.9(17) . . ? C01L C02F C03T 117.6(15) . . ? C01L C02F C04A 121.8(18) . . ? C03T C02F C04A 119.6(15) . . ? C01C C02G C19 122.1(16) . . ? C01C C02G C033 121.0(15) . . ? C19 C02G C033 115.4(14) . . ? C01D C02H H02C 109.7 . . ? C01D C02H H02E 109.7 . . ? C01D C02H C02Z 109.8(12) . . ? H02C C02H H02E 108.2 . . ? C02Z C02H H02C 109.7 . . ? C02Z C02H H02E 109.7 . . ? C01H C02I H02I 119.9 . . ? C01H C02I C03B 120.3(14) . . ? C03B C02I H02I 119.9 . . ? C01J C02J H02J 118.5 . . ? C023 C02J C01J 122.9(14) . . ? C023 C02J H02J 118.5 . . ? C02C C02K H02K 119.3 . . ? C02C C02K C02Z 121.4(19) . . ? C02Z C02K H02K 119.3 . . ? O00W C43 C01O 117.9(16) . . ? O00W C43 C03L 122.9(15) . . ? C01O C43 C03L 119.1(18) . . ? C03D C02M C63 127.2(18) . . ? C03D C02M C041 119.5(14) . . ? C041 C02M C63 113(2) . . ? C02Z C02N O0T 117.8(18) . . ? C024 C02N O0T 113.8(19) . . ? C024 C02N C02Z 127.5(16) . . ? C01D C02O H02O 118.3 . . ? C01D C02O C021 123.4(15) . . ? C021 C02O H02O 118.3 . . ? O0E C02P C01Y 113.2(16) . . ? C030 C02P O0E 123.3(14) . . ? C030 C02P C01Y 123.5(17) . . ? H02F C02R H02G 107.2 . . ? C02V C02R H02F 107.8 . . ? C02V C02R H02G 107.8 . . ? C031 C02R H02F 107.8 . . ? C031 C02R H02G 107.8 . . ? C031 C02R C02V 117.9(14) . . ? C03D C02V C02R 125.2(15) . . ? C03D C02V C020 118.2(15) . . ? C020 C02V C02R 116.5(16) . . ? C26 C57 O0Q 118.2(19) . . ? C73 C57 O0Q 122(2) . . ? C73 C57 C26 119(2) . . ? H02H C02Y H02L 107.6 . . ? C21 C02Y H02H 108.7 . . ? C21 C02Y H02L 108.7 . . ? C024 C02Y H02H 108.7 . . ? C024 C02Y H02L 108.7 . . ? C024 C02Y C21 114.3(17) . . ? C02K C02Z C02H 118.4(19) . . ? C02N C02Z C02H 123.8(15) . . ? C02N C02Z C02K 117.6(17) . . ? C1 C32 H32 116.2 . . ? C1 C32 C37 127.5(19) . . ? C37 C32 H32 116.2 . . ? C02D C03A C03N 119.8(17) . . ? C02D C03A C037 118.2(16) . . ? C037 C03A C03N 122.0(17) . . ? C02I C03B C25 121.6(18) . . ? C046 C03B C02I 116.8(16) . . ? C046 C03B C25 120.9(17) . . ? C01M C03C O014 118.5(15) . . ? C01M C03C C023 121.7(13) . . ? C023 C03C O014 118.4(17) . . ? C02M C03D C02V 123.7(14) . . ? C02M C03D H03D 118.2 . . ? C02V C03D H03D 118.2 . . ? C01P C03E H03E 118.1 . . ? C018 C03E C01P 123.7(14) . . ? C018 C03E H03E 118.1 . . ? C01T C03F H03A 108.3 . . ? C01T C03F H03B 108.3 . . ? C01T C03F C023 116.1(13) . . ? H03A C03F H03B 107.4 . . ? C023 C03F H03A 108.3 . . ? C023 C03F H03B 108.3 . . ? C01U C03G C01X 123.7(13) . . ? C01U C03G C03U 116.1(16) . . ? C03U C03G C01X 120.2(13) . . ? H03C C03H H03F 107.7 . . ? C027 C03H H03C 108.8 . . ? C027 C03H H03F 108.8 . . ? C030 C03H H03C 108.8 . . ? C030 C03H H03F 108.8 . . ? C030 C03H C027 113.9(13) . . ? C04D C28 C15 120.0(18) . . ? C04O C28 C04D 119.8(16) . . ? C04O C28 C15 120.1(15) . . ? C01T C03J H03J 116.4 . . ? C01T C03J C048 127.2(15) . . ? C048 C03J H03J 116.4 . . ? C031 C03K H03K 119.7 . . ? C043 C03K H03K 119.7 . . ? C043 C03K C031 120.5(14) . . ? C43 C03L C040 114.9(15) . . ? C36 C03L C43 121.8(18) . . ? C36 C03L C040 122.5(17) . . ? C05I C03N C03A 116.5(18) . . ? C05I C03N C05P 97.6(18) . . ? C05K C03N C03A 108.7(17) . . ? C05K C03N C05I 113(2) . . ? C05K C03N C05P 110(2) . . ? C05P C03N C03A 110.9(19) . . ? H03G C03P H03H 109.5 . . ? H03G C03P H03I 109.5 . . ? H03H C03P H03I 109.5 . . ? C04C C03P H03G 109.5 . . ? C04C C03P H03H 109.5 . . ? C04C C03P H03I 109.5 . . ? C03B C25 C27 113.0(19) . . ? C24 C25 C03B 104(3) . . ? C24 C25 C27 107(3) . . ? C24 C25 C66 114(3) . . ? C66 C25 C03B 113(3) . . ? C66 C25 C27 106(3) . . ? C02E C03S H03L 106.4 . . ? C02E C03S H03M 106.4 . . ? H03L C03S H03M 106.5 . . ? C026 C03S C02E 123.6(15) . . ? C026 C03S H03L 106.4 . . ? C026 C03S H03M 106.4 . . ? C02F C03T H03T 120.0 . . ? C02F C03T C048 120.0(14) . . ? C048 C03T H03T 120.0 . . ? C03G C03U H03U 119.1 . . ? C043 C03U C03G 121.9(15) . . ? C043 C03U H03U 119.1 . . ? C57 C26 C04P 122(2) . . ? C57 C26 C04R 122.5(18) . . ? C04P C26 C04R 115.2(19) . . ? C02E C03W H03N 107.2 . . ? C02E C03W H03O 107.2 . . ? H03N C03W H03O 106.9 . . ? C04I C03W C02E 120.3(14) . . ? C04I C03W H03N 107.2 . . ? C04I C03W H03O 107.2 . . ? C56 C03X H03X 118.7 . . ? C56 C03X C73 123(2) . . ? C73 C03X H03X 118.7 . . ? H03P C03Y H03Q 109.5 . . ? H03P C03Y H03R 109.5 . . ? H03Q C03Y H03R 109.5 . . ? C049 C03Y H03P 109.5 . . ? C049 C03Y H03Q 109.5 . . ? C049 C03Y H03R 109.5 . . ? C32 C37 C01E 126.0(18) . . ? C32 C37 C39 112.7(17) . . ? C39 C37 C01E 121.2(16) . . ? C01O C04A H04A 107.1 . . ? C01O C04A H04B 107.1 . . ? C02F C04A C01O 120.8(14) . . ? C02F C04A H04A 107.1 . . ? C02F C04A H04B 107.1 . . ? H04A C04A H04B 106.8 . . ? C02C C46 C50 113(2) . . ? C20 C46 C02C 118(2) . . ? C20 C46 C49 105(2) . . ? C20 C46 C50 111(2) . . ? C49 C46 C02C 111(3) . . ? C49 C46 C50 95(2) . . ? C03P C04C C04I 107.1(16) . . ? C03P C04C C061 109.5(19) . . ? C04I C04C C061 108.5(15) . . ? C06F C04C C03P 116.0(19) . . ? C06F C04C C04I 107.4(18) . . ? C06F C04C C061 108.2(18) . . ? C28 C04D H04D 119.3 . . ? C030 C04D C28 121.4(16) . . ? C030 C04D H04D 119.3 . . ? C05C C69 H69 121.4 . . ? C027 C69 H69 121.4 . . ? C027 C69 C05C 117.2(19) . . ? C01O C04H H04H 119.7 . . ? C01O C04H C04U 120.5(18) . . ? C04U C04H H04H 119.7 . . ? C03W C04I C04C 118.5(16) . . ? C053 C04I C03W 114.4(15) . . ? C053 C04I C04C 125.7(17) . . ? C03X C56 C04P 122(3) . . ? C03X C56 C40 129(3) . . ? C04P C56 C40 109(3) . . ? H04C C04L H04E 109.5 . . ? H04C C04L H04F 109.5 . . ? H04E C04L H04F 109.5 . . ? C049 C04L H04C 109.5 . . ? C049 C04L H04E 109.5 . . ? C049 C04L H04F 109.5 . . ? C04S C04N H04N 114.1 . . ? C04S C04N C035 132(2) . . ? C035 C04N H04N 114.1 . . ? C01Y C04O H04O 120.4 . . ? C28 C04O C01Y 119.3(17) . . ? C28 C04O H04O 120.4 . . ? C26 C04P H04P 123.5 . . ? C56 C04P C26 113(2) . . ? C56 C04P H04P 123.5 . . ? C26 C04R H04G 108.7 . . ? C26 C04R H04I 108.7 . . ? H04G C04R H04I 107.6 . . ? C04V C04R C26 114.4(16) . . ? C04V C04R H04G 108.7 . . ? C04V C04R H04I 108.7 . . ? C04N C04S C18 114(2) . . ? C04N C04S C41 119(2) . . ? C18 C04S C41 126(2) . . ? C36 C04U C04H 116.0(19) . . ? C36 C04U C61 112(2) . . ? C61 C04U C04H 131(2) . . ? C18 C04V C04R 118(2) . . ? C18 C04V C029 118(2) . . ? C029 C04V C04R 123(2) . . ? C04S C18 H18 119.2 . . ? C04V C18 C04S 122(2) . . ? C04V C18 H18 119.2 . . ? C03L C36 H36 119.2 . . ? C04U C36 C03L 121.6(19) . . ? C04U C36 H36 119.2 . . ? H04J C04Z H04K 109.5 . . ? H04J C04Z H04L 109.5 . . ? H04K C04Z H04L 109.5 . . ? C049 C04Z H04J 109.5 . . ? C049 C04Z H04K 109.5 . . ? C049 C04Z H04L 109.5 . . ? O013 C39 C21 112.6(17) . . ? C37 C39 O013 118.4(16) . . ? C37 C39 C21 128.5(17) . . ? C69 C05C C35 110(2) . . ? C042 C05C C69 116.0(19) . . ? C042 C05C C35 134(2) . . ? C25 C24 H24A 106.8 . . ? C25 C24 H24B 111.6 . . ? C25 C24 H24C 109.9 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.4 . . ? H24B C24 H24C 109.5 . . ? C03N C05I H05A 109.5 . . ? C03N C05I H05B 109.5 . . ? C03N C05I H05C 109.5 . . ? H05A C05I H05B 109.5 . . ? H05A C05I H05C 109.5 . . ? H05B C05I H05C 109.5 . . ? C03N C05K H05D 109.5 . . ? C03N C05K H05E 109.5 . . ? C03N C05K H05F 109.5 . . ? H05D C05K H05E 109.5 . . ? H05D C05K H05F 109.5 . . ? H05E C05K H05F 109.5 . . ? C03N C05P H05G 109.5 . . ? C03N C05P H05H 109.5 . . ? C03N C05P H05I 109.5 . . ? H05G C05P H05H 109.5 . . ? H05G C05P H05I 109.5 . . ? H05H C05P H05I 109.5 . . ? C46 C20 H20A 109.5 . . ? C46 C20 H20B 109.5 . . ? C46 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C35 C31 H31A 109.5 . . ? C35 C31 H31B 109.5 . . ? C35 C31 H31C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? C34 C21 C02Y 123.1(16) . . ? C34 C21 C39 109.0(19) . . ? C39 C21 C02Y 126.9(16) . . ? C46 C49 H49A 107.8 . . ? C46 C49 H49B 108.5 . . ? C46 C49 H49C 112.0 . . ? H49A C49 H49B 109.4 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? H06A C06D H06B 109.5 . . ? H06A C06D H06C 109.5 . . ? H06B C06D H06C 109.5 . . ? C29 C06D H06A 107.5 . . ? C29 C06D H06B 110.4 . . ? C29 C06D H06C 110.4 . . ? C04C C06F H06D 109.5 . . ? C04C C06F H06E 109.5 . . ? C04C C06F H06F 109.5 . . ? H06D C06F H06E 109.5 . . ? H06D C06F H06F 109.5 . . ? H06E C06F H06F 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H72A C72 H72B 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C12 C72 H72A 111.8 . . ? C12 C72 H72B 108.5 . . ? C12 C72 H72C 108.1 . . ? H6A C6 H6B 109.4 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.6 . . ? C40 C6 H6A 107.4 . . ? C40 C6 H6B 105.8 . . ? C40 C6 H6C 115.0 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.4 . . ? H11B C11 H11C 109.4 . . ? C41 C11 H11A 111.8 . . ? C41 C11 H11B 112.1 . . ? C41 C11 H11C 104.4 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C15 C14 H14A 109.5 . . ? C15 C14 H14B 109.5 . . ? C15 C14 H14C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C034 C33 H33A 109.5 . . ? C034 C33 H33B 109.5 . . ? C034 C33 H33C 109.5 . . ? O0B C010 C01B 120.8(13) . . ? O0B C010 C01P 120.7(11) . . ? C01B C010 C01P 117.7(12) . . ? O0N C011 O0N 119(2) 2_655 . ? O0N C011 C01I 120.4(11) 2_655 . ? O0N C011 C01I 120.4(11) . . ? C02G C19 H19 121.2 . . ? C02G C19 C021 117.6(15) . . ? C021 C19 H19 121.2 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C034 C47 H47A 109.5 . . ? C034 C47 H47B 109.5 . . ? C034 C47 H47C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C034 C48 H48A 109.5 . . ? C034 C48 H48B 109.5 . . ? C034 C48 H48C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.4 . . ? C63 C64 H64A 104.8 . . ? C63 C64 H64B 101.6 . . ? C63 C64 H64C 121.4 . . ? O0K C42 C00X 118.0(15) . . ? O0P C42 O0K 122.6(15) . . ? O0P C42 C00X 119.4(13) . . ? O09 C016 C01Q 117.3(17) . . ? C02E C016 O09 125(2) . . ? C02E C016 C01Q 117.7(17) . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C63 C65 H65A 109.5 . . ? C63 C65 H65B 109.5 . . ? C63 C65 H65C 109.5 . . ? O0S C58 O0S 131(2) . 2_655 ? O0S C58 C70 114.5(10) . . ? O0S C58 C70 114.5(10) 2_655 . ? C02M C63 C64 110(2) . . ? C02M C63 C62 112(2) . . ? C65 C63 C02M 112(3) . . ? C65 C63 C64 102(2) . . ? C65 C63 C62 115(3) . . ? C62 C63 C64 106(2) . . ? C04U C61 C45 117(2) . . ? C60 C61 C04U 105.1(19) . . ? C60 C61 C45 121.8(12) . . ? C59 C61 C04U 100(2) . . ? C59 C61 C60 101(2) . . ? C59 C61 C45 108.5(10) . . ? C03E C018 C025 118.5(13) . . ? C03E C018 C049 125.2(14) . . ? C025 C018 C049 116.0(15) . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C40 C8 H8A 108.9 . . ? C40 C8 H8B 110.4 . . ? C40 C8 H8C 109.1 . . ? C01K C019 C01Z 114.6(16) . . ? C01K C019 C02D 125.6(18) . . ? C02D C019 C01Z 119.7(14) . . ? O0R C020 C02V 116.8(18) . . ? C38 C020 O0R 122.5(14) . . ? C38 C020 C02V 120.6(14) . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C35 C52 H52A 109.5 . . ? C35 C52 H52B 109.5 . . ? C35 C52 H52C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C40 C7 H7A 109.5 . . ? C40 C7 H7B 109.5 . . ? C40 C7 H7C 109.5 . . ? C02O C021 C19 116.0(15) . . ? C02O C021 C12 122.5(19) . . ? C19 C021 C12 120.5(18) . . ? O15 C44 C23 109(3) . . ? O23 C44 O15 118(3) . . ? O23 C44 C23 133(2) . . ? C02J C023 C03C 118.9(15) . . ? C02J C023 C03F 122.9(13) . . ? C03C C023 C03F 118.0(13) . . ? C63 C62 H62A 109.5 . . ? C63 C62 H62B 109.5 . . ? C63 C62 H62C 109.5 . . ? H62A C62 H62B 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? H71A C71 H71B 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C67 C71 H71A 107.3 . . ? C67 C71 H71B 114.3 . . ? C67 C71 H71C 106.7 . . ? C02N C024 C01R 108.4(18) . . ? C02N C024 C02Y 128.6(17) . . ? C02Y C024 C01R 122.9(17) . . ? C01B C025 H025 118.3 . . ? C018 C025 C01B 123.3(13) . . ? C018 C025 H025 118.3 . . ? H68A C68 H68B 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? C71 C67 C53 105(2) . . ? C71 C67 C043 107.2(19) . . ? C68 C67 C71 123(2) . . ? C68 C67 C53 99(2) . . ? C68 C67 C043 119.0(18) . . ? C043 C67 C53 100.0(19) . . ? C01S C026 C03S 120.5(17) . . ? C01S C026 C046 120.2(18) . . ? C046 C026 C03S 118.2(18) . . ? C67 C53 H53A 109.5 . . ? C67 C53 H53B 109.5 . . ? C67 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C01G C027 C03H 122.5(14) . . ? C01G C027 C69 116.5(16) . . ? C69 C027 C03H 119.3(16) . . ? C13 C12 C72 117(2) . . ? C13 C12 C021 115(2) . . ? C13 C12 C74 96.5(16) . . ? C72 C12 C021 114(2) . . ? C72 C12 C74 105(2) . . ? C021 C12 C74 105(2) . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C29 C55 H55A 109.5 . . ? C29 C55 H55B 109.5 . . ? C29 C55 H55C 109.5 . . ? C55 C29 C06D 112(2) . . ? C048 C29 C06D 111(2) . . ? C048 C29 C55 113(2) . . ? C048 C29 C54 116(2) . . ? C54 C29 C06D 103(2) . . ? C54 C29 C55 101(2) . . ? O012 C029 C04V 119(2) . . ? O012 C029 C035 111.7(18) . . ? C04V C029 C035 129(2) . . ? C02P C030 C03H 124.9(15) . . ? C02P C030 C04D 119.4(16) . . ? C04D C030 C03H 115.7(18) . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C35 C22 H22A 109.5 . . ? C35 C22 H22B 109.5 . . ? C35 C22 H22C 109.5 . . ? O4 C23 O7 127(3) . . ? O4 C23 C44 112(3) . . ? O7 C23 C44 114.2(18) . . ? C02R C031 C01U 124.5(11) . . ? C03K C031 C01U 112.7(13) . . ? C03K C031 C02R 122.8(14) . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C41 C10 H10A 109.5 . . ? C41 C10 H10B 109.5 . . ? C41 C10 H10C 109.5 . . ? C01K C032 C039 122.7(16) . . ? C037 C032 C01K 121.9(15) . . ? C037 C032 C039 115.2(18) . . ? C02G C033 H03S 107.3 . . ? C02G C033 H03V 107.3 . . ? H03S C033 H03V 106.9 . . ? C38 C033 C02G 120.3(13) . . ? C38 C033 H03S 107.3 . . ? C38 C033 H03V 107.3 . . ? C16 C15 C28 107.7(18) . . ? C16 C15 C14 98(2) . . ? C16 C15 C17 114(2) . . ? C14 C15 C28 111(2) . . ? C14 C15 C17 113(2) . . ? C17 C15 C28 112.0(17) . . ? C01J C034 C48 119(2) . . ? C33 C034 C01J 112.5(16) . . ? C33 C034 C48 106.4(18) . . ? C47 C034 C01J 113(2) . . ? C47 C034 C33 99(2) . . ? C47 C034 C48 104.3(19) . . ? C3 C2 C1 104.9(17) . . ? C3 C2 C4 99(2) . . ? C3 C2 C5 124(2) . . ? C4 C2 C1 106(2) . . ? C5 C2 C1 120(2) . . ? C5 C2 C4 98.7(9) . . ? C02A C035 C04N 128(2) . . ? C02A C035 C029 127.5(17) . . ? C029 C035 C04N 104(2) . . ? C31 C35 C05C 113(2) . . ? C52 C35 C05C 107(2) . . ? C52 C35 C31 123(2) . . ? C22 C35 C05C 109(2) . . ? C22 C35 C31 103(2) . . ? C22 C35 C52 100(2) . . ? C12 C74 H74A 109.5 . . ? C12 C74 H74B 109.5 . . ? C12 C74 H74C 109.5 . . ? H74A C74 H74B 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C03A C037 H037 119.3 . . ? C032 C037 C03A 121.3(15) . . ? C032 C037 H037 119.3 . . ? C61 C60 H60A 91.9 . . ? C61 C60 H60B 116.6 . . ? C61 C60 H60C 118.2 . . ? H60A C60 H60B 109.4 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C020 C38 C033 121.6(14) . . ? C041 C38 C020 120.3(14) . . ? C041 C38 C033 117.5(17) . . ? C01N C038 C01P 121.2(14) . . ? C01N C038 H03W 107.0 . . ? C01N C038 H03Y 107.0 . . ? C01P C038 H03W 107.0 . . ? C01P C038 H03Y 107.0 . . ? H03W C038 H03Y 106.8 . . ? C6 C40 C56 114(3) . . ? C6 C40 C7 103(3) . . ? C8 C40 C56 101(3) . . ? C8 C40 C6 129(3) . . ? C8 C40 C7 106(2) . . ? C7 C40 C56 101(2) . . ? C01H C039 C032 108.9(12) . . ? C01H C039 H03Z 109.9 . . ? C01H C039 H 109.9 . . ? C032 C039 H03Z 109.9 . . ? C032 C039 H 109.9 . . ? H03Z C039 H 108.3 . . ? C61 C45 H45A 109.5 . . ? C61 C45 H45B 109.5 . . ? C61 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C03L C040 H04M 108.7 . . ? C03L C040 H04Q 108.7 . . ? H04M C040 H04Q 107.6 . . ? C73 C040 C03L 114.2(14) . . ? C73 C040 H04M 108.7 . . ? C73 C040 H04Q 108.7 . . ? C02M C041 H041 121.3 . . ? C38 C041 C02M 117.3(18) . . ? C38 C041 H041 121.3 . . ? C11 C41 C04S 104(2) . . ? C11 C41 C9 115(2) . . ? C10 C41 C04S 103(2) . . ? C10 C41 C11 97.8(9) . . ? C10 C41 C9 127(3) . . ? C9 C41 C04S 106(2) . . ? C01N C042 C05C 129.4(19) . . ? C01N C042 H042 115.3 . . ? C05C C042 H042 115.3 . . ? C41 C9 H9A 113.7 . . ? C41 C9 H9B 95.2 . . ? C41 C9 H9C 118.3 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C03K C043 C67 116.6(15) . . ? C03U C043 C03K 120.6(13) . . ? C03U C043 C67 122.4(16) . . ? C2 C4 H4A 111.0 . . ? C2 C4 H4B 110.1 . . ? C2 C4 H4C 107.3 . . ? H4A C4 H4B 109.4 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C61 C59 H59A 108.9 . . ? C61 C59 H59B 103.3 . . ? C61 C59 H59C 115.9 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C46 C50 H50A 111.2 . . ? C46 C50 H50B 107.9 . . ? C46 C50 H50C 109.3 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C2 C5 H5A 110.6 . . ? C2 C5 H5B 111.6 . . ? C2 C5 H5C 106.2 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.4 . . ? H5B C5 H5C 109.5 . . ? C03B C046 C026 119.7(17) . . ? C03B C046 H046 120.1 . . ? C026 C046 H046 120.1 . . ? C57 C73 C03X 120(2) . . ? C57 C73 C040 121.3(19) . . ? C03X C73 C040 118.4(19) . . ? C03J C048 C03T 113.9(14) . . ? C29 C048 C03J 129.5(18) . . ? C29 C048 C03T 116.6(17) . . ? C03Y C049 C04L 113.5(14) . . ? C03Y C049 C04Z 112.4(15) . . ? C03Y C049 C018 118.5(13) . . ? C04L C049 C04Z 105.3(13) . . ? C04L C049 C018 104.7(12) . . ? C018 C049 C04Z 100.9(12) . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C01Q C053 H05J 106.7 . . ? C01Q C053 H05K 106.7 . . ? C04I C053 C01Q 122.6(17) . . ? C04I C053 H05J 106.7 . . ? C04I C053 H05K 106.7 . . ? H05J C053 H05K 106.6 . . ? C25 C66 H66A 109.5 . . ? C25 C66 H66B 109.5 . . ? C25 C66 H66C 109.5 . . ? H66A C66 H66B 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? O1 C30 C51 107(2) . . ? O5 C30 O1 119(2) . . ? O5 C30 C51 133(2) . . ? C04C C061 H06G 109.5 . . ? C04C C061 H06H 109.5 . . ? C04C C061 H06I 109.5 . . ? H06G C061 H06H 109.5 . . ? H06G C061 H06I 109.5 . . ? H06H C061 H06I 109.5 . . ? C29 C54 H54A 109.5 . . ? C29 C54 H54B 109.5 . . ? C29 C54 H54C 109.5 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? O2 C51 O17 126(2) . . ? O2 C51 C30 116(3) . . ? O17 C51 C30 117.9(18) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti01 Ti1 O014 C03C -109.2(18) . . . . ? Ti01 O0A C00X O0I -179.4(10) . . . . ? Ti01 O0A C00X C42 2.7(13) . . . . ? Ti01 O0C C01K C019 103.5(17) . . . . ? Ti01 O0C C01K C032 -73.3(17) . . . . ? Ti01 O0O C01S C01H 103.1(17) . . . . ? Ti01 O0O C01S C026 -79.0(17) . . . . ? Ti01 O0P C42 O0K 178.5(9) . . . . ? Ti01 O0P C42 C00X -1.0(15) . . . . ? Ti01 O09 C016 C01Q 119.3(16) . . . . ? Ti01 O09 C016 C02E -67(2) . . . . ? Ti1 Ti01 O0O C01S -126.2(13) . . . . ? Ti1 Ti01 O09 C016 -90.6(15) . . . . ? Ti1 Ti07 O0M Ti01 156.0(12) . . . . ? Ti1 Ti07 O012 C029 168(2) . . . . ? Ti1 O0C C01K C019 -78.4(16) . . . . ? Ti1 O0C C01K C032 104.8(14) . . . . ? Ti1 O4 C23 O7 -170(2) . . . . ? Ti1 O4 C23 C44 -19(4) . . . . ? Ti1 O014 C03C C01M 80(2) . . . . ? Ti1 O014 C03C C023 -112.9(17) . . . . ? Ti1 O15 C44 O23 173(2) . . . . ? Ti1 O15 C44 C23 -7(4) . . . . ? Ti02 Ti05 O0L Ti04 171.1(8) . . . . ? Ti02 Ti05 O0L Ti08 16.3(5) . . . . ? Ti02 Ti05 O00Y C01U -104.2(18) . . . . ? Ti02 O0B C010 C01B 124.4(13) . . . . ? Ti02 O0B C010 C01P -66.1(16) . . . . ? Ti02 O0E C02P C01Y 108.4(13) . . . . ? Ti02 O0E C02P C030 -73.7(18) . . . . ? Ti02 O0G C70 O0G -178.6(6) . . . 2_655 ? Ti02 O0G C70 C58 1.4(6) . . . . ? Ti02 O0H C01G C01N -77.3(18) . . . . ? Ti02 O0H C01G C027 103.4(17) . . . . ? Ti02 O0S C58 O0S 173.9(6) . . . 2_655 ? Ti02 O0S C58 C70 -6.1(6) . . . . ? Ti03 Ti07 O0M Ti01 171.6(8) . . . . ? Ti03 Ti07 O0M Ti1 15.5(4) . . . . ? Ti03 Ti07 O012 C029 -110(2) . . . . ? Ti03 O00J C01I O00J 178.9(6) . . . 2_655 ? Ti03 O00J C01I C011 -1.1(6) . . . . ? Ti03 O0N C011 O0N 178.5(6) 2_655 . . 2_655 ? Ti03 O0N C011 C01I -1.5(6) 2_655 . . . ? Ti03 O0Q C57 C26 106.0(17) . . . . ? Ti03 O0Q C57 C73 -72(2) . . . . ? Ti03 O00U C01L C01T 122.4(11) . . . . ? Ti03 O00U C01L C02F -59(2) . . . . ? Ti03 O00W C43 C01O -80(2) . . . . ? Ti03 O00W C43 C03L 95.8(19) . . . . ? Ti04 Ti08 O0D Ti02 171.0(7) . . . . ? Ti04 Ti08 O0D Ti05 18.1(4) . . . . ? Ti04 Ti08 O013 C39 -70(5) . . . . ? Ti04 O0I C00X O0A -177.4(10) . . . . ? Ti04 O0I C00X C42 0.6(14) . . . . ? Ti04 O0K C42 O0P 178.3(10) . . . . ? Ti04 O0K C42 C00X -2.2(13) . . . . ? Ti04 O0R C020 C02V 120.6(13) . . . . ? Ti04 O0R C020 C38 -61(2) . . . . ? Ti04 O0T C02N C02Z -65(2) . . . . ? Ti04 O0T C02N C024 105.1(19) . . . . ? Ti04 O00V C01C C01D 99.1(16) . . . . ? Ti04 O00V C01C C02G -79(2) . . . . ? Ti05 Ti02 O0B C010 -91.8(11) . . . . ? Ti05 Ti02 O0H C01G -123.0(14) . . . . ? Ti05 Ti08 O0D Ti02 152.9(11) . . . . ? Ti05 Ti08 O013 C39 -168(5) . . . . ? Ti05 O0E C02P C01Y -81.3(14) . . . . ? Ti05 O0E C02P C030 96.6(17) . . . . ? Ti05 O00Y C01U C03G 78(2) . . . . ? Ti05 O00Y C01U C031 -110.6(17) . . . . ? Ti05 O1 C30 O5 -165.8(19) . . . . ? Ti05 O1 C30 C51 6(3) . . . . ? Ti05 O2 C51 O17 169.0(18) . . . . ? Ti05 O2 C51 C30 -4(3) . . . . ? Ti07 Ti1 O014 C03C 168.4(16) . . . . ? Ti07 Ti03 O00U C01L -94.8(14) . . . . ? Ti07 Ti03 O00W C43 -120.3(15) . . . . ? Ti07 O0Q C57 C26 -80.6(18) . . . . ? Ti07 O0Q C57 C73 101.2(18) . . . . ? Ti07 O012 C029 C04V 76(3) . . . . ? Ti07 O012 C029 C035 -108(2) . . . . ? Ti08 Ti04 O0R C020 -98.7(14) . . . . ? Ti08 Ti04 O00V C01C -119.7(13) . . . . ? Ti08 Ti05 O0L Ti04 154.8(12) . . . . ? Ti08 Ti05 O00Y C01U 176.1(16) . . . . ? Ti08 O0T C02N C02Z 106.7(16) . . . . ? Ti08 O0T C02N C024 -83.6(14) . . . . ? Ti08 O013 C39 C37 -137(4) . . . . ? Ti08 O013 C39 C21 37(5) . . . . ? O0A Ti01 O0O C01S -7.4(14) . . . . ? O0A Ti01 O09 C016 111.8(16) . . . . ? O0A C00X C42 O0K 179.3(11) . . . . ? O0A C00X C42 O0P -1.2(18) . . . . ? O0B Ti02 O0H C01G 93.1(14) . . . . ? O0C Ti01 O0O C01S -89.6(14) . . . . ? O0C Ti1 O014 C03C -70.9(18) . . . . ? O0C C01K C019 C01Z 2(2) . . . . ? O0C C01K C019 C02D -176.5(12) . . . . ? O0C C01K C032 C037 179.1(13) . . . . ? O0C C01K C032 C039 -6(2) . . . . ? O0D Ti02 O0B C010 -84.2(11) . . . . ? O0D Ti02 O0H C01G -160.3(14) . . . . ? O0D Ti05 O0L Ti04 170.7(10) . . . . ? O0D Ti05 O0L Ti08 15.9(4) . . . . ? O0D Ti05 O00Y C01U -142.2(17) . . . . ? O0D Ti08 O013 C39 163(5) . . . . ? O0E Ti02 O0H C01G -87.7(14) . . . . ? O0E Ti05 O0L Ti04 163.2(7) . . . . ? O0E Ti05 O0L Ti08 8.4(10) . . . . ? O0E Ti05 O00Y C01U -66.0(18) . . . . ? O0E C02P C030 C03H -1(3) . . . . ? O0E C02P C030 C04D 178.1(15) . . . . ? O0F Ti1 O014 C03C 135.7(17) . . . . ? O0F Ti03 O00U C01L -88.3(14) . . . . ? O0F Ti03 O00W C43 -158.7(15) . . . . ? O0F Ti07 O0M Ti01 174.2(11) . . . . ? O0F Ti07 O0M Ti1 18.2(4) . . . . ? O0F Ti07 O012 C029 -148(2) . . . . ? O0G Ti02 O0B C010 110.2(11) . . . . ? O0G Ti02 O0H C01G -2.6(14) . . . . ? O0G C70 C58 O0S 3.2(6) . . . . ? O0G C70 C58 O0S -176.8(6) . . . 2_655 ? O0G C70 C58 O0S 3.2(6) 2_655 . . 2_655 ? O0G C70 C58 O0S -176.8(6) 2_655 . . . ? O0H Ti02 O0B C010 22.5(12) . . . . ? O0H C01G C01N C038 12(2) . . . . ? O0H C01G C01N C042 179.8(15) . . . . ? O0H C01G C027 C03H -11(2) . . . . ? O0H C01G C027 C69 -176.0(13) . . . . ? O0I Ti04 O0R C020 108.9(14) . . . . ? O0I Ti04 O00V C01C -0.7(14) . . . . ? O0I C00X C42 O0K 1.2(17) . . . . ? O0I C00X C42 O0P -179.4(12) . . . . ? O00J Ti03 O00U C01L 109.0(14) . . . . ? O00J Ti03 O00W C43 0.5(16) . . . . ? O00J C01I C011 O0N -178.1(6) 2_655 . . 2_655 ? O00J C01I C011 O0N -178.1(6) . . . . ? O00J C01I C011 O0N 1.9(6) . . . 2_655 ? O00J C01I C011 O0N 1.9(6) 2_655 . . . ? O0K Ti04 O0R C020 -174.4(14) . . . . ? O0K Ti04 O00V C01C 13(2) . . . . ? O0L Ti04 O0R C020 -86.3(14) . . . . ? O0L Ti04 O00V C01C -158.3(14) . . . . ? O0L Ti05 O00Y C01U 139.4(18) . . . . ? O0L Ti08 O0D Ti02 169.5(9) . . . . ? O0L Ti08 O0D Ti05 16.5(4) . . . . ? O0L Ti08 O013 C39 -110(5) . . . . ? O0M Ti01 O0O C01S -164.1(13) . . . . ? O0M Ti01 O09 C016 -80.3(16) . . . . ? O0M Ti1 O014 C03C -147.6(17) . . . . ? O0M Ti07 O012 C029 132(2) . . . . ? O0N Ti03 O00U C01L -174.4(14) 2_655 . . . ? O0N Ti03 O00W C43 1(3) 2_655 . . . ? O0O Ti01 O09 C016 22.6(16) . . . . ? O0O C01S C026 C03S 14(2) . . . . ? O0O C01S C026 C046 -178.8(14) . . . . ? O0P Ti01 O0O C01S -7(2) . . . . ? O0P Ti01 O09 C016 -171.4(16) . . . . ? O0Q Ti03 O00W C43 -85.0(16) . . . . ? O0Q Ti07 O0M Ti01 159.9(8) . . . . ? O0Q Ti07 O0M Ti1 3.9(10) . . . . ? O0Q Ti07 O012 C029 -72(2) . . . . ? O0Q C57 C26 C04P -179.0(13) . . . . ? O0Q C57 C26 C04R 2(2) . . . . ? O0Q C57 C73 C03X 178.8(15) . . . . ? O0Q C57 C73 C040 -6(3) . . . . ? O0R Ti04 O00V C01C 97.0(14) . . . . ? O0R C020 C38 C033 -12(2) . . . . ? O0R C020 C38 C041 176.6(13) . . . . ? O0S Ti02 O0B C010 -172.7(11) . . . . ? O0S Ti02 O0H C01G 0(2) . . . . ? O0T Ti04 O00V C01C -83.7(14) . . . . ? O0T Ti08 O0D Ti02 159.9(7) . . . . ? O0T Ti08 O0D Ti05 7.0(9) . . . . ? O0T Ti08 O013 C39 -36(5) . . . . ? O0T C02N C02Z C02H -9(2) . . . . ? O0T C02N C02Z C02K 175.8(13) . . . . ? O0T C02N C024 C01R -174.1(11) . . . . ? O0T C02N C024 C02Y 8(2) . . . . ? O00U Ti03 O00W C43 96.4(16) . . . . ? O00U C01L C01T C03F 5.7(19) . . . . ? O00U C01L C01T C03J -175.6(12) . . . . ? O00U C01L C02F C03T 178.5(14) . . . . ? O00U C01L C02F C04A -13(3) . . . . ? O00V Ti04 O0R C020 19.2(14) . . . . ? O00V C01C C01D C02H -4(2) . . . . ? O00V C01C C01D C02O -175.6(14) . . . . ? O00V C01C C02G C19 174.2(14) . . . . ? O00V C01C C02G C033 9(2) . . . . ? O00W Ti03 O00U C01L 18.0(14) . . . . ? O00W C43 C03L C36 -176.0(16) . . . . ? O00W C43 C03L C040 -6(2) . . . . ? O00Y Ti05 O0L Ti04 -71.7(10) . . . . ? O00Y Ti05 O0L Ti08 133.5(5) . . . . ? O00Y C01U C03G C01X -6(3) . . . . ? O00Y C01U C03G C03U 177.2(14) . . . . ? O00Y C01U C031 C02R 1(2) . . . . ? O00Y C01U C031 C03K -176.4(13) . . . . ? O1 Ti05 O0L Ti04 11.9(11) . . . . ? O1 Ti05 O0L Ti08 -142.9(6) . . . . ? O1 Ti05 O00Y C01U 36.2(18) . . . . ? O1 C30 C51 O2 -1(3) . . . . ? O1 C30 C51 O17 -174(2) . . . . ? O2 Ti05 O0L Ti04 79.3(10) . . . . ? O2 Ti05 O0L Ti08 -75.5(6) . . . . ? O2 Ti05 O00Y C01U 34(2) . . . . ? O3 Ti08 O0D Ti02 -111.9(9) . . . . ? O3 Ti08 O0D Ti05 95.2(5) . . . . ? O3 Ti08 O013 C39 -129(5) . . . . ? O4 Ti1 O014 C03C 34(2) . . . . ? O5 C30 C51 O2 169(3) . . . . ? O5 C30 C51 O17 -5(5) . . . . ? O6 Ti07 O0M Ti01 31.9(12) . . . . ? O6 Ti07 O0M Ti1 -124.1(7) . . . . ? O6 Ti07 O012 C029 26(2) . . . . ? O8 Ti08 O0D Ti02 65.8(10) . . . . ? O8 Ti08 O0D Ti05 -87.1(7) . . . . ? O8 Ti08 O013 C39 60(5) . . . . ? O09 Ti01 O0O C01S 91.0(14) . . . . ? O012 Ti07 O0M Ti01 -69.3(10) . . . . ? O012 Ti07 O0M Ti1 134.7(5) . . . . ? O012 C029 C035 C02A 8(3) . . . . ? O012 C029 C035 C04N -176.6(15) . . . . ? O013 Ti08 O0D Ti02 -55.1(10) . . . . ? O013 Ti08 O0D Ti05 152.0(6) . . . . ? O013 C39 C21 C34 -176.5(13) . . . . ? O013 C39 C21 C02Y 15(2) . . . . ? O014 C03C C023 C02J -173.4(14) . . . . ? O014 C03C C023 C03F 11.3(19) . . . . ? O15 Ti1 O014 C03C 27.9(18) . . . . ? O15 C44 C23 O4 16(4) . . . . ? O15 C44 C23 O7 171(2) . . . . ? O23 C44 C23 O4 -164(4) . . . . ? O23 C44 C23 O7 -9(6) . . . . ? C34 C1 C32 C37 -2(3) . . . . ? C34 C1 C2 C3 -134(2) . . . . ? C34 C1 C2 C4 121(2) . . . . ? C34 C1 C2 C5 11(3) . . . . ? C01B C01E C37 C32 -84.9(19) . . . . ? C01B C01E C37 C39 98.8(16) . . . . ? C01C C01D C02H C02Z -92.4(15) . . . . ? C01C C01D C02O C021 -4(3) . . . . ? C01C C02G C19 C021 6(3) . . . . ? C01C C02G C033 C38 -55(2) . . . . ? C01D C01C C02G C19 -4(3) . . . . ? C01D C01C C02G C033 -169.8(13) . . . . ? C01D C02H C02Z C02K -82.8(18) . . . . ? C01D C02H C02Z C02N 101.8(19) . . . . ? C01D C02O C021 C19 6(2) . . . . ? C01D C02O C021 C12 175.2(18) . . . . ? C01E C01B C010 O0B -2(2) . . . . ? C01E C01B C010 C01P -171.5(12) . . . . ? C01E C01B C025 C018 172.7(14) . . . . ? C01E C37 C39 O013 -10(2) . . . . ? C01E C37 C39 C21 177.8(13) . . . . ? C01G C01N C038 C01P -60.5(19) . . . . ? C01G C01N C042 C05C -4(3) . . . . ? C01H C01S C026 C03S -168.6(15) . . . . ? C01H C01S C026 C046 -1(2) . . . . ? C01H C02I C03B C25 179(2) . . . . ? C01H C02I C03B C046 -10(3) . . . . ? C01J C02J C023 C03C 4(2) . . . . ? C01J C02J C023 C03F 179.2(14) . . . . ? C01K C032 C037 C03A -4(2) . . . . ? C01K C032 C039 C01H 96.3(17) . . . . ? C01L C01T C03F C023 -146.7(13) . . . . ? C01L C01T C03J C048 -7(2) . . . . ? C01L C02F C03T C048 1(3) . . . . ? C01L C02F C04A C01O 98(2) . . . . ? C01M C01Z C019 C01K 102.1(14) . . . . ? C01M C01Z C019 C02D -79.1(16) . . . . ? C01M C03C C023 C02J -7(2) . . . . ? C01M C03C C023 C03F 177.7(14) . . . . ? C01N C01G C027 C03H 170.2(14) . . . . ? C01N C01G C027 C69 5(2) . . . . ? C01O C43 C03L C36 -1(3) . . . . ? C01O C43 C03L C040 169.2(14) . . . . ? C01O C04H C04U C36 -9(3) . . . . ? C01O C04H C04U C61 -175(2) . . . . ? C01P C03E C018 C025 -8(2) . . . . ? C01P C03E C018 C049 178.5(14) . . . . ? C01Q C02A C035 C04N -82(2) . . . . ? C01Q C02A C035 C029 92(2) . . . . ? C01R C02C C02K C02Z 7(3) . . . . ? C01R C02C C46 C20 125(3) . . . . ? C01R C02C C46 C49 -114(3) . . . . ? C01R C02C C46 C50 -8(4) . . . . ? C01S C01H C02I C03B 4(2) . . . . ? C01S C01H C039 C032 -88.1(19) . . . . ? C01S C026 C046 C03B -5(3) . . . . ? C01T C01L C02F C03T -3(3) . . . . ? C01T C01L C02F C04A 165.0(14) . . . . ? C01T C03F C023 C02J -82.0(17) . . . . ? C01T C03F C023 C03C 93.1(15) . . . . ? C01T C03J C048 C03T 6(3) . . . . ? C01T C03J C048 C29 -177(2) . . . . ? C01U C03G C03U C043 -3(3) . . . . ? C01V C01J C02J C023 -2(2) . . . . ? C01V C01J C034 C33 1(3) . . . . ? C01V C01J C034 C47 112(2) . . . . ? C01V C01J C034 C48 -124(2) . . . . ? C01V C01M C01Z C019 92.8(16) . . . . ? C01V C01M C03C O014 173.5(13) . . . . ? C01V C01M C03C C023 7(2) . . . . ? C01X C01Y C02P O0E -5(2) . . . . ? C01X C01Y C02P C030 177.6(16) . . . . ? C01X C01Y C04O C28 -173.5(16) . . . . ? C01X C03G C03U C043 -179.9(16) . . . . ? C01Y C01X C03G C01U -83(2) . . . . ? C01Y C01X C03G C03U 94.3(18) . . . . ? C01Y C02P C030 C03H 176.8(14) . . . . ? C01Y C02P C030 C04D -4(3) . . . . ? C01Z C01M C01V C01J 174.7(13) . . . . ? C01Z C01M C03C O014 -6(2) . . . . ? C01Z C01M C03C C023 -172.0(13) . . . . ? C1 C34 C21 C02Y 173(2) . . . . ? C1 C34 C21 C39 4(3) . . . . ? C1 C32 C37 C01E -174.1(16) . . . . ? C1 C32 C37 C39 2(2) . . . . ? C02A C01Q C016 O09 4(2) . . . . ? C02A C01Q C016 C02E -170.6(16) . . . . ? C02A C01Q C053 C04I -178.0(17) . . . . ? C02C C01R C024 C02N 5(2) . . . . ? C02C C01R C024 C02Y -177.5(18) . . . . ? C02C C02K C02Z C02H 176.1(16) . . . . ? C02C C02K C02Z C02N -8(3) . . . . ? C02D C03A C03N C05I 11(3) . . . . ? C02D C03A C03N C05K -118.3(18) . . . . ? C02D C03A C03N C05P 120.9(19) . . . . ? C02D C03A C037 C032 4(2) . . . . ? C02E C03S C026 C01S -57(2) . . . . ? C02E C03S C026 C046 135.3(16) . . . . ? C02E C03W C04I C04C -179.9(17) . . . . ? C02E C03W C04I C053 13(3) . . . . ? C02F C01L C01T C03F -172.7(16) . . . . ? C02F C01L C01T C03J 6(2) . . . . ? C02F C03T C048 C03J -2(2) . . . . ? C02F C03T C048 C29 -179.7(18) . . . . ? C02G C01C C01D C02H 174.5(15) . . . . ? C02G C01C C01D C02O 3(2) . . . . ? C02G C19 C021 C02O -7(2) . . . . ? C02G C19 C021 C12 -176.3(18) . . . . ? C02G C033 C38 C020 98.5(18) . . . . ? C02G C033 C38 C041 -90.0(19) . . . . ? C02H C01D C02O C021 -175.2(15) . . . . ? C02I C01H C01S O0O 179.2(13) . . . . ? C02I C01H C01S C026 1(2) . . . . ? C02I C01H C039 C032 90.9(18) . . . . ? C02I C03B C25 C24 60(3) . . . . ? C02I C03B C25 C27 176(2) . . . . ? C02I C03B C25 C66 -64(4) . . . . ? C02I C03B C046 C026 10(3) . . . . ? C02J C01J C01V C01M 2(2) . . . . ? C02J C01J C034 C33 -179.3(18) . . . . ? C02J C01J C034 C47 -68(2) . . . . ? C02J C01J C034 C48 55(3) . . . . ? C02K C02C C46 C20 -52(4) . . . . ? C02K C02C C46 C49 69(3) . . . . ? C02K C02C C46 C50 175(2) . . . . ? C43 C01O C04A C02F -56(2) . . . . ? C43 C01O C04H C04U 0(3) . . . . ? C43 C03L C36 C04U -10(3) . . . . ? C43 C03L C040 C73 -86.9(19) . . . . ? C02O C01D C02H C02Z 78.9(19) . . . . ? C02O C021 C12 C13 1(3) . . . . ? C02O C021 C12 C72 -140(2) . . . . ? C02O C021 C12 C74 105(2) . . . . ? C02P C01Y C04O C28 5(2) . . . . ? C02R C02V C03D C02M 174.1(15) . . . . ? C02R C02V C020 O0R 4.5(18) . . . . ? C02R C02V C020 C38 -173.8(13) . . . . ? C02V C02R C031 C01U 101.7(17) . . . . ? C02V C02R C031 C03K -80.8(18) . . . . ? C02V C020 C38 C033 166.1(13) . . . . ? C02V C020 C38 C041 -5(2) . . . . ? C57 C26 C04P C56 3(3) . . . . ? C57 C26 C04R C04V 95(2) . . . . ? C02Z C02N C024 C01R -6(2) . . . . ? C02Z C02N C024 C02Y 176.8(18) . . . . ? C32 C1 C2 C3 44(3) . . . . ? C32 C1 C2 C4 -60(3) . . . . ? C32 C1 C2 C5 -170.5(18) . . . . ? C32 C37 C39 O013 173.2(13) . . . . ? C32 C37 C39 C21 1(2) . . . . ? C03A C02D C019 C01K -1(2) . . . . ? C03A C02D C019 C01Z -179.4(13) . . . . ? C03C C01M C01V C01J -4(2) . . . . ? C03C C01M C01Z C019 -88.0(18) . . . . ? C03D C02M C63 C64 -20(3) . . . . ? C03D C02M C63 C65 92(3) . . . . ? C03D C02M C63 C62 -138(2) . . . . ? C03D C02M C041 C38 -5(3) . . . . ? C03D C02V C020 O0R -178.3(13) . . . . ? C03D C02V C020 C38 3(2) . . . . ? C03E C01P C010 O0B 179.7(12) . . . . ? C03E C01P C010 C01B -10.5(19) . . . . ? C03E C01P C038 C01N -91.4(17) . . . . ? C03E C018 C025 C01B 8(2) . . . . ? C03E C018 C049 C03Y 175.1(17) . . . . ? C03E C018 C049 C04L 47(2) . . . . ? C03E C018 C049 C04Z -62(2) . . . . ? C03F C01T C03J C048 171.8(15) . . . . ? C03G C01U C031 C02R 172.0(17) . . . . ? C03G C01U C031 C03K -6(2) . . . . ? C03G C01X C01Y C02P 100.3(17) . . . . ? C03G C01X C01Y C04O -81.8(17) . . . . ? C03G C03U C043 C03K -3(3) . . . . ? C03G C03U C043 C67 -176.6(18) . . . . ? C28 C04D C030 C02P 5(3) . . . . ? C28 C04D C030 C03H -176.3(16) . . . . ? C03J C01T C03F C023 34.8(19) . . . . ? C03L C040 C73 C57 101.9(18) . . . . ? C03L C040 C73 C03X -82.5(19) . . . . ? C03N C03A C037 C032 -176.5(16) . . . . ? C03P C04C C04I C03W -57(3) . . . . ? C03P C04C C04I C053 109(2) . . . . ? C25 C03B C046 C026 -179(2) . . . . ? C03S C02E C03W C04I 179.1(16) . . . . ? C03S C02E C016 O09 -6(3) . . . . ? C03S C02E C016 C01Q 168.1(16) . . . . ? C03S C026 C046 C03B 162.9(18) . . . . ? C03T C02F C04A C01O -94.0(18) . . . . ? C26 C57 C73 C03X 1(3) . . . . ? C26 C57 C73 C040 176.0(15) . . . . ? C26 C04R C04V C18 101(2) . . . . ? C26 C04R C04V C029 -91(2) . . . . ? C03W C02E C03S C026 -87.7(19) . . . . ? C03W C02E C016 O09 175.1(16) . . . . ? C03W C02E C016 C01Q -11(3) . . . . ? C03W C04I C053 C01Q -11(3) . . . . ? C03X C56 C04P C26 -7(3) . . . . ? C03X C56 C40 C6 -177(3) . . . . ? C03X C56 C40 C8 -35(4) . . . . ? C03X C56 C40 C7 74(4) . . . . ? C37 C39 C21 C34 -4(2) . . . . ? C37 C39 C21 C02Y -172.7(17) . . . . ? C04A C01O C43 O00W 7(2) . . . . ? C04A C01O C43 C03L -168.4(15) . . . . ? C04A C01O C04H C04U 174(2) . . . . ? C04A C02F C03T C048 -167.2(15) . . . . ? C46 C02C C02K C02Z -176(2) . . . . ? C04C C04I C053 C01Q -177.9(18) . . . . ? C04D C28 C04O C01Y -4(3) . . . . ? C04D C28 C15 C16 61(2) . . . . ? C04D C28 C15 C14 -45(3) . . . . ? C04D C28 C15 C17 -172.9(19) . . . . ? C69 C05C C35 C31 -63(3) . . . . ? C69 C05C C35 C52 75(2) . . . . ? C69 C05C C35 C22 -177(2) . . . . ? C69 C05C C042 C01N 5(4) . . . . ? C04H C01O C43 O00W -179.1(14) . . . . ? C04H C01O C43 C03L 5(2) . . . . ? C04H C01O C04A C02F 130.5(17) . . . . ? C04H C04U C36 C03L 14(4) . . . . ? C04H C04U C61 C60 47(4) . . . . ? C04H C04U C61 C45 -175(3) . . . . ? C04H C04U C61 C59 -58(3) . . . . ? C56 C03X C73 C57 -4(3) . . . . ? C56 C03X C73 C040 -179(2) . . . . ? C04N C04S C18 C04V -3(3) . . . . ? C04N C04S C41 C11 -65(3) . . . . ? C04N C04S C41 C10 -167(2) . . . . ? C04N C04S C41 C9 58(3) . . . . ? C04O C01Y C02P O0E 177.5(13) . . . . ? C04O C01Y C02P C030 0(2) . . . . ? C04O C28 C04D C030 0(3) . . . . ? C04O C28 C15 C16 -121(2) . . . . ? C04O C28 C15 C14 133(2) . . . . ? C04O C28 C15 C17 5(3) . . . . ? C04P C26 C04R C04V -83(2) . . . . ? C04P C56 C40 C6 -2(4) . . . . ? C04P C56 C40 C8 140(2) . . . . ? C04P C56 C40 C7 -111(2) . . . . ? C04R C26 C04P C56 -177.8(17) . . . . ? C04R C04V C18 C04S 173.5(19) . . . . ? C04R C04V C029 O012 4(3) . . . . ? C04R C04V C029 C035 -171.0(19) . . . . ? C04S C04N C035 C02A 180(2) . . . . ? C04S C04N C035 C029 4(3) . . . . ? C04V C029 C035 C02A -176.7(19) . . . . ? C04V C029 C035 C04N -1(3) . . . . ? C18 C04S C41 C11 112(2) . . . . ? C18 C04S C41 C10 10(3) . . . . ? C18 C04S C41 C9 -126(2) . . . . ? C18 C04V C029 O012 171.8(17) . . . . ? C18 C04V C029 C035 -4(3) . . . . ? C36 C03L C040 C73 83(2) . . . . ? C36 C04U C61 C60 -120(2) . . . . ? C36 C04U C61 C45 19(3) . . . . ? C36 C04U C61 C59 136(2) . . . . ? C05C C69 C027 C01G -4(2) . . . . ? C05C C69 C027 C03H -169.7(16) . . . . ? C21 C34 C1 C32 -2(3) . . . . ? C21 C34 C1 C2 177.3(18) . . . . ? C21 C02Y C024 C01R -82(2) . . . . ? C21 C02Y C024 C02N 95.5(19) . . . . ? C06D C29 C048 C03J 118(2) . . . . ? C06D C29 C048 C03T -64(3) . . . . ? C06F C04C C04I C03W 68(2) . . . . ? C06F C04C C04I C053 -126(2) . . . . ? C010 C01B C01E C37 -136.7(15) . . . . ? C010 C01B C025 C018 -9(2) . . . . ? C010 C01P C03E C018 9(2) . . . . ? C010 C01P C038 C01N 93.8(16) . . . . ? C19 C02G C033 C38 138.3(16) . . . . ? C19 C021 C12 C13 169.0(19) . . . . ? C19 C021 C12 C72 29(3) . . . . ? C19 C021 C12 C74 -86(2) . . . . ? C016 C01Q C02A C035 -142.7(19) . . . . ? C016 C01Q C053 C04I -1(3) . . . . ? C016 C02E C03S C026 93(2) . . . . ? C016 C02E C03W C04I -2(3) . . . . ? C63 C02M C03D C02V -169(2) . . . . ? C63 C02M C041 C38 168.4(18) . . . . ? C61 C04U C36 C03L -176.9(19) . . . . ? C019 C01K C032 C037 2(2) . . . . ? C019 C01K C032 C039 176.4(12) . . . . ? C019 C02D C03A C03N 178.9(15) . . . . ? C019 C02D C03A C037 -1(2) . . . . ? C020 C02V C03D C02M -3(3) . . . . ? C020 C38 C041 C02M 6(2) . . . . ? C71 C67 C043 C03K -135.1(19) . . . . ? C71 C67 C043 C03U 38(3) . . . . ? C024 C01R C02C C02K -6(3) . . . . ? C024 C01R C02C C46 177(2) . . . . ? C024 C02N C02Z C02H -176.8(15) . . . . ? C024 C02N C02Z C02K 8(3) . . . . ? C024 C02Y C21 C34 104(2) . . . . ? C024 C02Y C21 C39 -88(2) . . . . ? C025 C01B C01E C37 41(2) . . . . ? C025 C01B C010 O0B -179.7(12) . . . . ? C025 C01B C010 C01P 10.4(19) . . . . ? C025 C018 C049 C03Y 1(2) . . . . ? C025 C018 C049 C04L -126.6(14) . . . . ? C025 C018 C049 C04Z 124.2(14) . . . . ? C68 C67 C043 C03K 10(3) . . . . ? C68 C67 C043 C03U -176(2) . . . . ? C53 C67 C043 C03K 115.9(18) . . . . ? C53 C67 C043 C03U -71(2) . . . . ? C027 C01G C01N C038 -168.4(14) . . . . ? C027 C01G C01N C042 -1(2) . . . . ? C027 C03H C030 C02P 94(2) . . . . ? C027 C03H C030 C04D -85.1(19) . . . . ? C027 C69 C05C C35 -178.2(18) . . . . ? C027 C69 C05C C042 -1(3) . . . . ? C55 C29 C048 C03J -115(2) . . . . ? C55 C29 C048 C03T 62(3) . . . . ? C029 C04V C18 C04S 5(3) . . . . ? C030 C03H C027 C01G -79(2) . . . . ? C030 C03H C027 C69 85.8(19) . . . . ? C031 C01U C03G C01X -175.4(16) . . . . ? C031 C01U C03G C03U 7(3) . . . . ? C031 C02R C02V C03D 39(2) . . . . ? C031 C02R C02V C020 -144.2(13) . . . . ? C031 C03K C043 C03U 5(2) . . . . ? C031 C03K C043 C67 178.6(18) . . . . ? C032 C01K C019 C01Z 179.3(12) . . . . ? C032 C01K C019 C02D 0(2) . . . . ? C033 C02G C19 C021 172.8(14) . . . . ? C033 C38 C041 C02M -165.8(13) . . . . ? C15 C28 C04D C030 177.5(18) . . . . ? C15 C28 C04O C01Y 177.9(16) . . . . ? C034 C01J C01V C01M -179.0(18) . . . . ? C034 C01J C02J C023 179.0(18) . . . . ? C2 C1 C32 C37 178.8(17) . . . . ? C035 C04N C04S C18 -3(4) . . . . ? C035 C04N C04S C41 174.3(19) . . . . ? C35 C05C C042 C01N -178(2) . . . . ? C037 C03A C03N C05I -169.1(16) . . . . ? C037 C03A C03N C05K 62(2) . . . . ? C037 C03A C03N C05P -59(3) . . . . ? C037 C032 C039 C01H -88.9(17) . . . . ? C038 C01N C042 C05C 163(2) . . . . ? C038 C01P C03E C018 -165.8(15) . . . . ? C038 C01P C010 O0B -6(2) . . . . ? C038 C01P C010 C01B 164.3(14) . . . . ? C40 C56 C04P C26 177.9(19) . . . . ? C039 C01H C01S O0O -2(2) . . . . ? C039 C01H C01S C026 -179.8(14) . . . . ? C039 C01H C02I C03B -174.7(15) . . . . ? C039 C032 C037 C03A -179.0(13) . . . . ? C040 C03L C36 C04U -179(2) . . . . ? C041 C02M C03D C02V 4(3) . . . . ? C041 C02M C63 C64 166.9(19) . . . . ? C041 C02M C63 C65 -81(3) . . . . ? C041 C02M C63 C62 49(3) . . . . ? C41 C04S C18 C04V -179(2) . . . . ? C042 C01N C038 C01P 132.5(17) . . . . ? C042 C05C C35 C31 120(3) . . . . ? C042 C05C C35 C52 -102(3) . . . . ? C042 C05C C35 C22 6(4) . . . . ? C043 C03K C031 C01U -1(2) . . . . ? C043 C03K C031 C02R -178.7(15) . . . . ? C046 C03B C25 C24 -110(3) . . . . ? C046 C03B C25 C27 6(4) . . . . ? C046 C03B C25 C66 125(3) . . . . ? C73 C57 C26 C04P -1(3) . . . . ? C73 C57 C26 C04R -179.3(16) . . . . ? C73 C03X C56 C04P 7(4) . . . . ? C73 C03X C56 C40 -178(2) . . . . ? C049 C018 C025 C01B -177.8(13) . . . . ? C053 C01Q C02A C035 34(2) . . . . ? C053 C01Q C016 O09 -173.2(14) . . . . ? C053 C01Q C016 C02E 13(3) . . . . ? C061 C04C C04I C03W -174.9(18) . . . . ? C061 C04C C04I C053 -9(3) . . . . ? C54 C29 C048 C03J 1(4) . . . . ? C54 C29 C048 C03T 177.7(19) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.574 -0.009 0.484 10758.4 1761.9 ? 2 -0.657 0.250 0.093 1407.2 422.6 ? 3 -0.041 0.750 0.209 1407.2 422.6 ? 4 0.207 0.433 0.275 66.7 6.9 ? 5 0.207 0.567 0.775 66.7 6.9 ? 6 0.293 0.067 0.725 66.7 6.9 ? 7 0.293 0.933 0.225 66.7 6.9 ? 8 0.707 0.067 0.775 66.7 6.9 ? 9 0.707 0.933 0.275 66.7 6.9 ? 10 0.793 0.433 0.225 66.7 6.9 ? 11 0.793 0.567 0.725 66.7 6.9 ? _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL ZN0906_CS_0m_a.res in C2/c REM Old TITL Integration of ZN0906_CS REM SHELXT solution in C2/c: R1 0.340, Rweak 0.091, Alpha 0.166 REM 0.996 for 496 systematic absences, Orientation as input REM Formula found by SHELXT: C347 N63 Na40 O32 Ti16 CELL 1.34138 39.3162 32.4105 37.7755 90 115.252 90 ZERR 8 0.0411 0.0355 0.0284 0 0.034 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H O Ti DISP C 0.0148 0.007 57.7277 DISP H -0 0 0.6481 DISP O 0.0412 0.025 193.8859 DISP Ti 0.3611 1.4673 10198.8431 UNIT 1472 1680 312 64 ISOR 0.01 0.02 O23 O4 O8 O3 O6 C48 C47 C33 C60 C40 C6 C7 C8 C9 C10 C11 C4 = C2 C14 C15 C16 C17 C22 C35 C13 C63 C65 C64 C30 C51 C31 C52 C12 C23 C44 C59 = C45 C18 C71 C53 C56 C57 C55 C54 C26 C36 C69 C70 C42 C28 C1 C73 C28 C29 C43 DFIX 1.27 0.01 O4 C23 DFIX 1.45 0.01 C44 C23 DFIX 1.27 0.01 C44 O15 DFIX 1.27 0.01 O1 C30 DFIX 1.27 0.01 O2 C51 DFIX 1.45 0.01 C30 C51 SIMU 0.01 0.02 2 C2 C5 DFIX 1.45 0.01 C5 C2 DFIX 2.2 0.01 C10 C11 DFIX 1.45 0.01 C60 C61 DFIX 1.45 0.01 C59 C61 DFIX 1.45 0.01 C45 C61 SIMU 0.01 0.02 2 C11 C41 DFIX 1.45 0.01 C40 C6 DFIX 1.45 0.01 C2 C4 DFIX 1.45 0.01 C41 C11 DFIX 1.45 0.01 C41 C10 DFIX 1.45 0.01 C14 C15 DFIX 1.45 0.01 C17 C15 DFIX 1.45 0.01 C22 C35 DFIX 2.5 0.01 C9 C11 DFIX 2.2 0.01 C5 C4 DFIX 2.4 0.01 C45 C59 DFIX 2.4 0.01 C7 C8 DFIX 2.6 0.01 C45 C60 DFIX 2.2 0.01 C13 C74 DFIX 1.45 0.01 C12 C72 DFIX 1.45 0.01 C03A C037 SIMU 0.01 0.02 2 C59 C60 C45 C61 C04U C30 SIMU 0.01 0.02 2 C49 C50 C46 C20 SIMU 0.01 0.02 2 C6 C7 C8 C40 SIMU 0.01 0.02 2 C62 C63 C65 C64 SIMU 0.01 0.02 2 C25 C24 C66 C27 DFIX 1.45 0.01 C03N C05P SIMU 0.01 0.02 2 O2 C51 SIMU 0.01 0.02 2 C67 C68 C71 C53 SIMU 0.01 0.02 2 C72 C13 C74 C12 DFIX 1.45 0.01 C03W C04I DFIX 1.45 0.01 C61 C04U SIMU 0.01 0.02 2 C30 O5 DFIX 2.2 0.01 H13b H02O DFIX 2.2 0.01 H36 H45b SIMU 0.01 0.02 2 C2 C1 C3 C4 C5 DFIX 1.45 0.01 C63 C65 DFIX 1.35 0.01 C04N C04S DFIX 2 0.01 H03K H68a DFIX 2 0.01 H10b H11b DFIX 1.35 0.01 C04H C04U DFIX 2 0.01 H14b H16c DFIX 2 0.01 H05c H05g L.S. 30 PLAN 99 SIZE 0.5 0.4 0.3 TEMP -123.15 CONF BOND LIST 6 MORE -1 ABIN BOND $H fmap 2 acta OMIT 0 2 0 OMIT -11 7 20 OMIT 0 0 2 OMIT -3 1 2 OMIT 2 8 3 OMIT -1 3 4 OMIT -4 10 4 OMIT 4 2 4 OMIT 1 1 3 OMIT -5 7 20 OMIT -16 0 16 OMIT -7 1 7 OMIT -4 4 4 OMIT -19 1 2 OMIT -5 3 14 OMIT -1 15 1 OMIT -2 8 17 OMIT -9 1 8 OMIT -8 2 9 OMIT -3 3 2 OMIT 0 6 12 OMIT -4 12 3 OMIT -5 1 1 OMIT -2 2 3 OMIT -4 6 4 OMIT -4 4 7 OMIT 0 12 4 OMIT -8 10 12 OMIT 7 1 7 OMIT 0 2 1 OMIT -6 2 7 OMIT -3 11 12 OMIT -2 2 10 OMIT 6 0 8 OMIT 17 3 3 OMIT -15 13 4 OMIT -6 14 9 OMIT 1 9 0 OMIT -9 5 8 OMIT -3 1 14 OMIT 3 11 5 OMIT -7 11 11 OMIT 1 9 12 OMIT -16 6 15 OMIT -2 2 1 OMIT 4 2 2 OMIT -7 1 12 OMIT 3 11 10 OMIT 19 1 2 OMIT -1 7 4 OMIT -8 4 12 OMIT -5 3 5 OMIT 8 8 15 OMIT -1 15 14 OMIT -3 9 10 OMIT 1 5 6 OMIT -6 4 21 OMIT -17 3 4 OMIT 6 8 10 OMIT -15 1 15 OMIT -5 13 15 OMIT -2 12 15 OMIT -14 2 11 OMIT -1 3 3 OMIT 2 10 11 OMIT 4 10 15 OMIT -8 16 10 OMIT -6 4 7 OMIT -7 3 5 OMIT 24 8 0 OMIT 0 0 6 OMIT 5 13 10 OMIT -17 1 2 OMIT -4 10 12 OMIT -2 2 4 OMIT -21 3 4 OMIT 1 9 16 OMIT 7 3 7 OMIT 8 4 14 OMIT -2 4 17 OMIT -3 15 14 OMIT -13 11 15 OMIT -4 22 4 OMIT -15 5 13 OMIT 11 11 4 OMIT 6 2 11 OMIT 18 2 5 OMIT 0 12 11 OMIT 4 4 16 OMIT 6 16 5 OMIT 5 19 1 OMIT -16 2 14 OMIT 22 6 1 OMIT -10 2 14 OMIT -23 15 15 OMIT -5 17 16 OMIT -7 11 7 OMIT 5 15 8 OMIT 7 11 9 OMIT 2 2 20 OMIT 0 8 8 OMIT -5 9 16 OMIT 0 8 11 OMIT -13 9 7 OMIT -14 2 24 OMIT -6 10 6 OMIT -4 8 12 OMIT -21 1 2 OMIT 20 4 18 OMIT -15 5 15 OMIT -8 8 15 OMIT 6 12 9 OMIT 2 12 13 OMIT -3 7 3 OMIT -12 4 11 OMIT -5 5 9 OMIT -7 3 6 OMIT -12 8 16 OMIT -14 14 14 OMIT -18 2 1 OMIT -7 17 8 OMIT -8 10 5 OMIT -9 5 11 OMIT 1 15 11 OMIT -5 19 9 OMIT -3 9 3 OMIT -15 5 11 OMIT -16 2 25 OMIT 8 12 5 OMIT 3 1 0 OMIT -23 3 23 OMIT 1 7 9 OMIT -17 5 2 OMIT -7 9 6 OMIT -1 13 15 OMIT 9 19 6 OMIT 14 12 5 OMIT 4 12 15 OMIT -5 15 9 OMIT 9 15 0 OMIT -21 3 6 OMIT 4 6 9 OMIT 19 3 2 OMIT -14 0 16 OMIT -14 4 12 OMIT -14 10 16 OMIT 1 9 10 OMIT 7 9 8 OMIT -1 11 5 OMIT 8 8 5 OMIT -22 2 28 OMIT -8 2 5 OMIT -6 10 21 OMIT -6 4 5 OMIT -5 11 5 OMIT -11 7 5 OMIT 9 9 19 OMIT -6 8 6 OMIT 22 4 4 OMIT 9 9 8 OMIT 7 15 10 OMIT -13 1 17 OMIT -6 14 3 OMIT -9 11 8 OMIT -2 4 1 OMIT -9 1 11 OMIT -4 20 14 OMIT -6 2 18 OMIT 2 12 10 OMIT 7 11 12 OMIT -2 18 17 OMIT -11 11 2 OMIT 7 19 8 OMIT -8 2 21 OMIT 13 5 19 OMIT 2 0 14 OMIT 8 8 3 OMIT 3 15 11 OMIT 4 6 13 OMIT -8 4 25 OMIT 7 5 4 OMIT 21 3 0 OMIT -9 9 17 OMIT 10 12 13 OMIT 3 9 0 OMIT -5 15 3 OMIT -12 6 10 OMIT -13 7 13 OMIT 0 6 2 OMIT -12 4 16 OMIT -16 6 14 OMIT -2 14 2 OMIT 3 7 7 OMIT 5 19 14 OMIT -16 12 1 OMIT 7 13 12 OMIT -15 13 8 OMIT -7 5 11 OMIT -4 8 10 OMIT 5 9 11 OMIT 16 14 6 OMIT 3 17 10 OMIT -21 11 7 OMIT 1 17 12 OMIT -8 8 10 OMIT -21 5 10 OMIT -16 4 7 OMIT -6 12 12 OMIT -4 6 21 OMIT -23 7 15 OMIT -5 17 13 OMIT 8 4 12 OMIT -17 9 19 OMIT -18 4 5 OMIT -19 13 2 OMIT 6 12 11 OMIT -3 11 13 OMIT -9 15 11 OMIT -6 6 3 OMIT -1 13 1 OMIT 0 10 1 OMIT 7 11 11 OMIT 0 8 12 OMIT 10 8 18 OMIT -3 19 12 OMIT -18 12 5 OMIT -8 14 14 OMIT -24 2 30 OMIT -9 19 12 OMIT -1 19 5 OMIT 5 7 23 OMIT 12 12 5 OMIT -14 18 19 OMIT -18 6 3 OMIT -27 1 8 OMIT -9 9 16 OMIT 0 4 17 OMIT -11 23 8 OMIT 0 12 16 OMIT 1 13 11 OMIT -13 13 13 OMIT -12 6 6 OMIT 2 18 17 OMIT -9 7 28 OMIT 2 6 16 OMIT -6 6 22 OMIT -23 7 6 OMIT -1 13 3 OMIT 9 9 18 OMIT -10 6 17 OMIT 4 4 1 OMIT 22 12 7 OMIT 6 8 9 OMIT -5 1 20 OMIT -3 13 5 OMIT -1 3 7 OMIT -10 4 8 OMIT -3 15 5 OMIT -6 4 22 OMIT -20 12 4 OMIT -7 11 4 OMIT -14 10 24 OMIT -17 3 7 OMIT 3 19 12 OMIT 13 7 15 OMIT -13 15 24 OMIT 1 19 4 OMIT -3 7 2 OMIT -1 25 1 OMIT -21 3 2 OMIT -5 15 11 OMIT -14 8 1 OMIT -3 19 14 REM REM REM WGHT 0.200000 FVAR 0.06193 TI01 4 0.402542 0.174079 0.360274 11.00000 0.09682 0.11504 = 0.06802 0.00497 0.02726 0.00177 TI1 4 0.376937 0.120931 0.282337 11.00000 0.11429 0.15988 = 0.06138 -0.00339 0.00438 0.02573 TI02 4 0.471611 0.459779 0.305503 11.00000 0.08380 0.10514 = 0.06904 -0.00655 0.01710 -0.01483 TI03 4 0.433912 0.046109 0.260362 11.00000 0.08379 0.11607 = 0.07739 -0.00137 0.01930 0.00503 TI04 4 0.358956 0.334029 0.311212 11.00000 0.08592 0.11279 = 0.07968 0.00954 0.02206 -0.01575 TI05 4 0.390115 0.416817 0.267518 11.00000 0.11039 0.14354 = 0.06057 0.00516 0.00587 -0.04308 TI07 4 0.454999 0.091352 0.341454 11.00000 0.08168 0.19135 = 0.07552 -0.01409 0.00256 0.01969 TI08 4 0.434748 0.386173 0.351788 11.00000 0.08956 0.18859 = 0.09047 0.04581 -0.00138 -0.03264 O0A 3 0.365870 0.220756 0.363015 11.00000 0.12263 0.08395 = 0.06032 0.00517 0.03592 0.00736 O0B 3 0.518957 0.451761 0.344327 11.00000 0.07517 0.09578 = 0.06376 -0.00507 0.00321 -0.00618 O0C 3 0.355204 0.157039 0.311198 11.00000 0.08147 0.15175 = 0.06492 0.00268 0.01596 0.01078 O0D 3 0.440639 0.415838 0.313207 11.00000 0.13594 0.10146 = 0.07210 0.00294 0.04654 -0.00684 O0E 3 0.416857 0.464897 0.258808 11.00000 0.09590 0.09525 = 0.09730 0.01935 0.03207 -0.01434 O0F 3 0.419845 0.091890 0.284075 11.00000 0.10607 0.09721 = 0.07092 0.00456 0.02091 0.01946 O0G 3 0.487967 0.499934 0.272203 11.00000 0.09795 0.07539 = 0.07951 -0.01008 0.03679 -0.00517 O0H 3 0.463067 0.504981 0.328604 11.00000 0.07216 0.10825 = 0.08016 -0.01510 0.01033 -0.02068 O0I 3 0.349316 0.285799 0.344205 11.00000 0.11290 0.10135 = 0.08113 0.00625 0.03526 -0.01576 O00J 3 0.473135 0.004940 0.253724 11.00000 0.07518 0.09631 = 0.09359 -0.00526 0.01595 -0.00912 O0K 3 0.395680 0.286428 0.309115 11.00000 0.07841 0.15838 = 0.08322 -0.01458 0.02714 -0.01112 O0L 3 0.389371 0.373558 0.300709 11.00000 0.15015 0.10866 = 0.09824 0.01182 0.06315 -0.02367 O0M 3 0.420130 0.133367 0.334187 11.00000 0.13369 0.13263 = 0.08789 0.01352 0.06548 0.02211 O0N 3 0.525800 0.086970 0.245299 11.00000 0.09782 0.10774 = 0.07018 -0.00565 0.02273 -0.00954 O0O 3 0.387017 0.141597 0.389138 11.00000 0.11682 0.10950 = 0.06346 -0.01134 0.03490 -0.01943 O0P 3 0.411328 0.222087 0.328315 11.00000 0.09662 0.11372 = 0.08208 0.00685 0.03366 0.01410 O0Q 3 0.468544 0.042536 0.320074 11.00000 0.13189 0.13095 = 0.06670 -0.01691 0.01518 0.01196 O0R 3 0.326166 0.316121 0.262113 11.00000 0.09079 0.12541 = 0.08780 -0.00724 0.02305 -0.01624 O0S 3 0.486191 0.419101 0.271018 11.00000 0.10871 0.07944 = 0.07119 -0.00586 0.02438 0.00242 O0T 3 0.399776 0.351293 0.365192 11.00000 0.10881 0.12895 = 0.08857 0.02382 0.03217 -0.00974 O00U 3 0.404123 0.053183 0.207139 11.00000 0.11260 0.12231 = 0.07284 -0.00333 0.02674 0.01453 O00V 3 0.322103 0.365336 0.317139 11.00000 0.07437 0.12405 = 0.08790 -0.00917 0.01722 -0.01784 O00W 3 0.406648 0.003486 0.263833 11.00000 0.12048 0.11172 = 0.08752 -0.00410 0.04149 -0.01737 O00Y 3 0.383408 0.392382 0.224112 11.00000 0.18132 0.12324 = 0.07110 -0.00235 0.04714 -0.02762 O1 3 0.333572 0.431322 0.233609 11.00000 0.16246 0.17122 = 0.17867 0.04876 0.08131 0.01506 O2 3 0.369406 0.453067 0.299665 11.00000 0.17536 0.18203 = 0.20277 0.02077 0.08942 0.02357 O3 3 0.457146 0.331067 0.323110 11.00000 0.21999 0.18518 = 0.21950 0.01031 0.03324 0.00526 O4 3 0.371298 0.070620 0.312837 11.00000 0.19760 0.19007 = 0.19636 0.00396 0.09833 -0.01760 O5 3 0.278673 0.449544 0.225553 11.00000 0.15871 0.24980 = 0.23522 -0.02838 0.05736 0.05845 O6 3 0.463125 0.067330 0.391518 11.00000 0.29267 0.18994 = 0.26372 -0.05127 0.11616 0.04018 O7 3 0.335171 0.011760 0.307140 11.00000 0.18792 0.20039 = 0.15595 0.04186 0.02731 -0.03578 O8 3 0.420382 0.433179 0.369747 11.00000 0.28996 0.21707 = 0.20884 -0.06174 0.18631 -0.10073 O09 3 0.445626 0.190800 0.401752 11.00000 0.08804 0.13940 = 0.04654 -0.00670 0.00755 -0.02802 O012 3 0.499021 0.115439 0.357512 11.00000 0.08286 0.20292 = 0.11546 -0.03001 0.01369 0.00539 O013 3 0.475890 0.363003 0.381487 11.00000 0.11909 0.16769 = 0.15585 0.05720 0.04746 0.00733 O014 3 0.365287 0.152532 0.240814 11.00000 0.15165 0.13549 = 0.10497 0.05425 0.05225 0.06537 O15 3 0.331796 0.091897 0.247738 11.00000 0.20468 0.17661 = 0.25112 -0.03684 0.08647 -0.06645 O17 3 0.318182 0.479613 0.304687 11.00000 0.18524 0.20760 = 0.20520 0.01808 0.09416 0.02681 O23 3 0.288184 0.045982 0.231740 11.00000 0.23355 0.26168 = 0.24593 -0.02590 0.07247 -0.02538 C00X 1 0.367660 0.253352 0.346625 11.00000 0.12440 0.06830 = 0.07172 -0.00904 0.02254 0.00538 C70 1 0.500000 0.483726 0.250000 10.50000 0.06031 0.08029 = 0.07949 0.00000 0.01734 0.00000 C34 1 0.524118 0.295309 0.463525 11.00000 0.09883 0.22798 = 0.08943 0.00990 0.00023 -0.00616 AFIX 43 H34 2 0.519066 0.273325 0.477222 11.00000 -1.20000 AFIX 0 C01B 1 0.554039 0.432972 0.411246 11.00000 0.09449 0.09966 = 0.08248 0.00143 0.01643 0.02608 C01C 1 0.299460 0.361309 0.333253 11.00000 0.07977 0.12648 = 0.10613 0.00500 0.04889 -0.01137 C01D 1 0.308822 0.378638 0.369383 11.00000 0.06988 0.12630 = 0.05386 0.01135 0.00540 -0.01404 C01E 1 0.550270 0.387816 0.399175 11.00000 0.09564 0.09904 = 0.06554 0.01077 0.01989 0.03256 AFIX 23 H01A 2 0.530309 0.385926 0.372115 11.00000 -1.20000 H01B 2 0.574104 0.379423 0.398286 11.00000 -1.20000 AFIX 0 C01G 1 0.466121 0.546281 0.328424 11.00000 0.10055 0.12233 = 0.07699 -0.02289 0.02191 -0.01626 C01H 1 0.329134 0.129703 0.390588 11.00000 0.10901 0.12102 = 0.08053 -0.01273 0.03373 -0.02306 C01I 1 0.500000 0.022748 0.250000 10.50000 0.08907 0.06985 = 0.09350 0.00000 0.01042 0.00000 C01J 1 0.281928 0.202137 0.138702 11.00000 0.12743 0.10202 = 0.09851 0.00441 0.01747 0.00700 C01K 1 0.318164 0.164452 0.298300 11.00000 0.16640 0.05292 = 0.09293 -0.00119 0.01482 -0.01255 C01L 1 0.366924 0.039254 0.182012 11.00000 0.09035 0.18444 = 0.06373 0.04655 0.00721 0.04551 C01M 1 0.313762 0.197988 0.209465 11.00000 0.11577 0.07500 = 0.07197 0.00143 0.00057 -0.00012 C01N 1 0.499538 0.564934 0.347073 11.00000 0.08875 0.06538 = 0.11130 -0.01618 -0.00012 -0.01308 C01O 1 0.393399 -0.056198 0.228483 11.00000 0.07759 0.08661 = 0.12121 0.02998 0.01841 0.00495 C01P 1 0.545488 0.505864 0.393302 11.00000 0.07682 0.10010 = 0.06926 0.00827 0.01595 0.01105 C01Q 1 0.503486 0.164350 0.445953 11.00000 0.04932 0.18861 = 0.07751 -0.00096 0.00329 -0.00147 C01R 1 0.429132 0.312809 0.465399 11.00000 0.12373 0.11457 = 0.07392 0.01417 -0.01518 -0.02884 AFIX 43 H01R 2 0.447287 0.294608 0.483285 11.00000 -1.20000 AFIX 0 C01S 1 0.364874 0.145919 0.409003 11.00000 0.13450 0.17222 = 0.04553 0.04197 -0.00767 0.00266 C01T 1 0.345004 0.077072 0.164424 11.00000 0.07567 0.13029 = 0.06315 -0.03414 0.00045 -0.03515 C01U 1 0.364744 0.394967 0.182288 11.00000 0.09747 0.14388 = 0.05972 -0.01920 0.00385 0.01981 C01V 1 0.285828 0.215517 0.175494 11.00000 0.07418 0.12642 = 0.07269 -0.01395 0.00662 0.00535 AFIX 43 H01V 2 0.269690 0.236309 0.177463 11.00000 -1.20000 AFIX 0 C01X 1 0.409038 0.447829 0.181787 11.00000 0.06376 0.16083 = 0.07754 0.02389 0.00336 0.02192 AFIX 23 H01C 2 0.428398 0.434638 0.205436 11.00000 -1.20000 H01D 2 0.420527 0.453604 0.163536 11.00000 -1.20000 AFIX 0 C01Y 1 0.397478 0.486634 0.192860 11.00000 0.06737 0.16765 = 0.07049 0.04105 -0.00234 0.00005 C01Z 1 0.320084 0.214903 0.248762 11.00000 0.08716 0.10248 = 0.09648 0.01445 0.00417 -0.01486 AFIX 23 H01E 2 0.313118 0.244477 0.245758 11.00000 -1.20000 H01F 2 0.347235 0.213050 0.266393 11.00000 -1.20000 AFIX 0 C1 1 0.560618 0.307247 0.476680 11.00000 0.15460 0.15044 = 0.14049 0.00536 0.05370 -0.01203 C02A 1 0.520463 0.174348 0.417580 11.00000 0.08056 0.13286 = 0.11073 0.00183 0.02399 -0.03913 AFIX 23 H02A 2 0.499411 0.178259 0.391414 11.00000 -1.20000 H02B 2 0.533427 0.201264 0.425480 11.00000 -1.20000 AFIX 0 C02C 1 0.405279 0.331638 0.478942 11.00000 0.14568 0.13885 = 0.08050 -0.01156 0.03522 0.00853 C02D 1 0.257576 0.201604 0.256505 11.00000 0.09849 0.13613 = 0.09075 -0.02537 0.00523 -0.00396 AFIX 43 H02D 2 0.245228 0.221143 0.236314 11.00000 -1.20000 AFIX 0 C02E 1 0.454647 0.170155 0.465586 11.00000 0.06437 0.21820 = 0.09035 -0.03881 0.01514 -0.00626 C02F 1 0.356446 0.002516 0.176176 11.00000 0.13184 0.05521 = 0.12938 0.00237 0.04939 0.01448 C02G 1 0.267359 0.339706 0.315695 11.00000 0.08570 0.13222 = 0.12360 0.00328 0.03817 -0.03247 C02H 1 0.348336 0.399641 0.389313 11.00000 0.12806 0.16580 = 0.04568 -0.02050 0.01049 -0.04645 AFIX 23 H02C 2 0.347130 0.423521 0.405079 11.00000 -1.20000 H02E 2 0.355893 0.409840 0.369011 11.00000 -1.20000 AFIX 0 C02I 1 0.305244 0.132072 0.408346 11.00000 0.08889 0.14560 = 0.08933 0.00370 -0.00055 -0.02618 AFIX 43 H02I 2 0.281232 0.119289 0.396558 11.00000 -1.20000 AFIX 0 C02J 1 0.306131 0.170585 0.138041 11.00000 0.12729 0.13580 = 0.08419 0.00520 0.04245 -0.00840 AFIX 43 H02J 2 0.303579 0.160536 0.113405 11.00000 -1.20000 AFIX 0 C02K 1 0.381397 0.360816 0.454580 11.00000 0.11222 0.16994 = 0.09742 -0.03129 0.01313 -0.03280 AFIX 43 H02K 2 0.366489 0.376960 0.463571 11.00000 -1.20000 AFIX 0 C43 1 0.406054 -0.037057 0.263482 11.00000 0.11150 0.12498 = 0.09938 -0.01455 0.04745 0.00633 C02M 1 0.226602 0.360812 0.176513 11.00000 0.08671 0.19022 = 0.06380 -0.01261 -0.01402 0.01619 C02N 1 0.404364 0.346823 0.406321 11.00000 0.14639 0.11866 = 0.09391 0.00851 0.03463 -0.03536 C02O 1 0.287110 0.372705 0.387918 11.00000 0.12655 0.14681 = 0.08223 0.00266 -0.00276 0.02043 AFIX 43 H02O 2 0.295210 0.383536 0.413604 11.00000 -1.20000 AFIX 0 C02P 1 0.402253 0.497200 0.232139 11.00000 0.07174 0.14300 = 0.11467 0.00074 0.03721 -0.00191 C02R 1 0.324917 0.333027 0.189814 11.00000 0.12491 0.11051 = 0.07962 -0.02043 0.02154 -0.03510 AFIX 23 H02F 2 0.346768 0.331198 0.215680 11.00000 -1.20000 H02G 2 0.321742 0.305535 0.177379 11.00000 -1.20000 AFIX 0 C02V 1 0.289135 0.341939 0.196918 11.00000 0.07373 0.12253 = 0.12143 -0.02434 0.04531 -0.00918 C57 1 0.493910 0.009467 0.340942 11.00000 0.13575 0.16395 = 0.12831 -0.00621 0.06292 0.00527 C02Y 1 0.455169 0.294767 0.416890 11.00000 0.09187 0.20837 = 0.08767 0.01631 0.01599 0.01349 AFIX 23 H02H 2 0.444532 0.293267 0.387982 11.00000 -1.20000 H02L 2 0.457058 0.266222 0.426886 11.00000 -1.20000 AFIX 0 C02Z 1 0.378556 0.367276 0.416759 11.00000 0.11509 0.14936 = 0.06834 0.02710 0.01971 0.00412 C32 1 0.567029 0.337795 0.456045 11.00000 0.11177 0.10984 = 0.10323 -0.01168 0.00211 -0.01922 AFIX 43 H32 2 0.592262 0.347190 0.465442 11.00000 -1.20000 AFIX 0 C03A 1 0.238631 0.182037 0.274333 11.00000 0.09211 0.13594 = 0.12756 -0.02885 0.03035 -0.05562 C03B 1 0.316627 0.154348 0.445628 11.00000 0.10271 0.25696 = 0.10385 -0.04003 0.05435 -0.06021 C03C 1 0.334480 0.167022 0.206242 11.00000 0.11775 0.10118 = 0.09076 0.03192 0.01440 -0.00487 C03D 1 0.257134 0.356930 0.170645 11.00000 0.06801 0.16940 = 0.05692 0.00606 0.00148 0.00474 AFIX 43 H03D 2 0.256051 0.365403 0.146111 11.00000 -1.20000 AFIX 0 C03E 1 0.564246 0.515621 0.432808 11.00000 0.11805 0.11442 = 0.06996 -0.00028 0.01976 -0.01275 AFIX 43 H03E 2 0.566264 0.543878 0.440113 11.00000 -1.20000 AFIX 0 C03F 1 0.359904 0.117263 0.169239 11.00000 0.12045 0.14314 = 0.07635 -0.01236 0.03234 -0.05441 AFIX 23 H03A 2 0.367294 0.122805 0.147704 11.00000 -1.20000 H03B 2 0.383060 0.118165 0.194050 11.00000 -1.20000 AFIX 0 C03G 1 0.377294 0.418967 0.162965 11.00000 0.13798 0.17321 = 0.05151 0.02789 0.04556 -0.01991 C03H 1 0.395149 0.545015 0.281387 11.00000 0.07436 0.14766 = 0.10896 -0.00714 0.01263 -0.01658 AFIX 23 H03C 2 0.392812 0.519545 0.294648 11.00000 -1.20000 H03F 2 0.373752 0.563191 0.278050 11.00000 -1.20000 AFIX 0 C28 1 0.373184 0.556939 0.173595 11.00000 0.12191 0.12852 = 0.10735 0.02938 0.03693 -0.00065 C03J 1 0.309674 0.069168 0.142769 11.00000 0.21827 0.05984 = 0.08719 0.00032 0.05023 0.02031 AFIX 43 H03J 2 0.293547 0.092347 0.133059 11.00000 -1.20000 AFIX 0 C03K 1 0.315935 0.362005 0.123137 11.00000 0.11525 0.16893 = 0.06555 0.02840 0.01699 -0.01780 AFIX 43 H03K 2 0.296670 0.342471 0.109819 11.00000 -1.20000 AFIX 0 C03L 1 0.419942 -0.060209 0.296750 11.00000 0.14599 0.11149 = 0.13392 0.00836 0.07040 0.00818 C03N 1 0.197284 0.191954 0.262437 11.00000 0.12121 0.12695 = 0.13423 0.01918 0.00563 -0.04836 C03P 1 0.541745 0.138228 0.577981 11.00000 0.13680 0.19950 = 0.09262 0.01933 -0.01869 -0.02778 AFIX 137 H03G 2 0.539943 0.166266 0.567616 11.00000 -1.50000 H03H 2 0.566833 0.133979 0.599220 11.00000 -1.50000 H03I 2 0.522721 0.134455 0.588024 11.00000 -1.50000 AFIX 0 C25 1 0.290023 0.158077 0.466386 11.00000 0.16333 0.38059 = 0.17044 -0.09468 0.08818 -0.11278 C03S 1 0.415597 0.188733 0.460802 11.00000 0.17643 0.15668 = 0.07657 -0.02862 0.03317 -0.03437 AFIX 23 H03L 2 0.419475 0.198842 0.486983 11.00000 -1.20000 H03M 2 0.410981 0.213409 0.443930 11.00000 -1.20000 AFIX 0 C03T 1 0.317832 -0.005318 0.150751 11.00000 0.10868 0.12687 = 0.09922 -0.00737 -0.00873 -0.01636 AFIX 43 H03T 2 0.308702 -0.032855 0.146069 11.00000 -1.20000 AFIX 0 C03U 1 0.356789 0.417559 0.119975 11.00000 0.07251 0.18751 = 0.09379 0.01092 0.00087 -0.02000 AFIX 43 H03U 2 0.364314 0.435408 0.104668 11.00000 -1.20000 AFIX 0 C26 1 0.532678 0.015975 0.353959 11.00000 0.11796 0.15851 = 0.10526 0.01971 0.05144 0.00720 C03W 1 0.477130 0.149207 0.501879 11.00000 0.08879 0.24650 = 0.06388 0.02629 0.01500 -0.01797 AFIX 23 H03N 2 0.482070 0.169193 0.523338 11.00000 -1.20000 H03O 2 0.461384 0.126997 0.505085 11.00000 -1.20000 AFIX 0 C03X 1 0.507396 -0.058537 0.367096 11.00000 0.15688 0.22930 = 0.10852 0.02613 0.06451 -0.02250 AFIX 43 H03X 2 0.498163 -0.083610 0.372700 11.00000 -1.20000 AFIX 0 C03Y 1 0.613556 0.465275 0.532028 11.00000 0.17526 0.17181 = 0.04569 0.00660 -0.02298 0.01223 AFIX 137 H03P 2 0.632716 0.449347 0.527847 11.00000 -1.50000 H03Q 2 0.592089 0.447413 0.527960 11.00000 -1.50000 H03R 2 0.624252 0.476028 0.558834 11.00000 -1.50000 AFIX 0 C37 1 0.541568 0.356689 0.423368 11.00000 0.11989 0.10627 = 0.09327 -0.02195 0.02760 0.00019 C04A 1 0.383749 -0.032209 0.188453 11.00000 0.13573 0.12687 = 0.08221 -0.00347 0.01166 0.00333 AFIX 23 H04A 2 0.407750 -0.021421 0.189584 11.00000 -1.20000 H04B 2 0.374482 -0.052954 0.167194 11.00000 -1.20000 AFIX 0 C46 1 0.406768 0.322467 0.518395 11.00000 0.35159 0.20851 = 0.10019 0.02457 0.12513 0.01996 C04C 1 0.535505 0.108934 0.547365 11.00000 0.14676 0.16347 = 0.07853 0.01777 0.02657 -0.01614 C04D 1 0.379291 0.564359 0.213663 11.00000 0.13542 0.12727 = 0.15133 -0.01671 0.03885 0.03603 AFIX 43 H04D 2 0.374120 0.590900 0.220866 11.00000 -1.20000 AFIX 0 C69 1 0.435528 0.611241 0.305521 11.00000 0.14949 0.15169 = 0.16108 -0.01386 0.06417 0.00770 AFIX 43 H69 2 0.414044 0.627636 0.290923 11.00000 -1.20000 AFIX 0 C04H 1 0.391741 -0.101454 0.226769 11.00000 0.13827 0.12796 = 0.16523 0.01681 0.01867 -0.01479 AFIX 43 H04H 2 0.382797 -0.115010 0.202151 11.00000 -1.20000 AFIX 0 C04I 1 0.512400 0.131165 0.508045 11.00000 0.07414 0.25161 = 0.08480 0.01964 0.00745 -0.00698 C56 1 0.543887 -0.054556 0.378219 11.00000 0.19876 0.19977 = 0.19245 0.00580 0.08492 0.00579 C04L 1 0.576322 0.529895 0.514319 11.00000 0.12015 0.15191 = 0.10228 -0.04181 0.01361 -0.01096 AFIX 137 H04C 2 0.556804 0.515116 0.518870 11.00000 -1.50000 H04E 2 0.564484 0.548566 0.491968 11.00000 -1.50000 H04F 2 0.591820 0.545901 0.537681 11.00000 -1.50000 AFIX 0 C04N 1 0.585941 0.143481 0.438824 11.00000 0.14781 0.32701 = 0.08912 0.01044 0.02975 -0.07646 AFIX 43 H04N 2 0.595365 0.162204 0.460205 11.00000 -1.20000 AFIX 0 C04O 1 0.380773 0.518501 0.162830 11.00000 0.10506 0.20957 = 0.10297 0.08295 0.03113 0.05524 AFIX 43 H04O 2 0.375225 0.512790 0.136259 11.00000 -1.20000 AFIX 0 C04P 1 0.560681 -0.015973 0.374871 11.00000 0.09329 0.24605 = 0.07617 0.00768 0.01058 0.04702 AFIX 43 H04P 2 0.587060 -0.011668 0.385105 11.00000 -1.20000 AFIX 0 C04R 1 0.549054 0.057406 0.348186 11.00000 0.09887 0.23369 = 0.09405 -0.01346 0.01431 0.04485 AFIX 23 H04G 2 0.570946 0.051636 0.342489 11.00000 -1.20000 H04I 2 0.529849 0.071543 0.325068 11.00000 -1.20000 AFIX 0 C04S 1 0.612491 0.117574 0.436864 11.00000 0.09053 0.24885 = 0.16647 -0.01083 0.05538 0.00426 C04U 1 0.403059 -0.124416 0.260592 11.00000 0.25230 0.15820 = 0.21985 0.03395 0.12408 0.01984 C04V 1 0.560602 0.084550 0.380852 11.00000 0.10315 0.26189 = 0.10788 0.02379 0.05699 -0.02536 C18 1 0.597765 0.087127 0.404852 11.00000 0.15352 0.17425 = 0.13522 -0.01103 0.06382 0.01829 AFIX 43 H18 2 0.614770 0.068867 0.400967 11.00000 -1.20000 AFIX 0 C36 1 0.421086 -0.102673 0.295594 11.00000 0.14947 0.14834 = 0.14960 0.02603 0.06140 0.00883 AFIX 43 H36 2 0.434472 -0.117500 0.319196 11.00000 -1.20000 AFIX 0 C04Z 1 0.636346 0.524897 0.505431 11.00000 0.11188 0.19647 = 0.09591 -0.05529 -0.00606 -0.01867 AFIX 137 H04J 2 0.648201 0.540378 0.529984 11.00000 -1.50000 H04K 2 0.627063 0.544182 0.483341 11.00000 -1.50000 H04L 2 0.654842 0.506269 0.502946 11.00000 -1.50000 AFIX 0 C39 1 0.505839 0.342695 0.412648 11.00000 0.11448 0.10834 = 0.08873 -0.00270 0.03317 0.01414 C05C 1 0.472753 0.629657 0.326016 11.00000 0.17478 0.10628 = 0.17627 -0.06636 0.02357 -0.02559 C24 1 0.283057 0.113586 0.474265 11.00000 0.17216 0.38955 = 0.20490 -0.09613 0.09486 -0.10062 AFIX 3 H24A 2 0.259277 0.105166 0.452745 11.00000 -1.50000 H24B 2 0.281137 0.110866 0.499155 11.00000 -1.50000 H24C 2 0.303427 0.095936 0.474555 11.00000 -1.50000 AFIX 0 C05I 1 0.178589 0.217016 0.227320 11.00000 0.11844 0.18606 = 0.15585 -0.04097 0.01380 -0.00395 AFIX 137 H05A 2 0.189624 0.244723 0.232011 11.00000 -1.50000 H05B 2 0.151711 0.218957 0.220872 11.00000 -1.50000 H05C 2 0.181874 0.204205 0.205483 11.00000 -1.50000 AFIX 0 C05K 1 0.193287 0.208673 0.296286 11.00000 0.11541 0.22827 = 0.11984 -0.01125 0.00967 0.00379 AFIX 137 H05D 2 0.207928 0.191903 0.319402 11.00000 -1.50000 H05E 2 0.166720 0.208200 0.291379 11.00000 -1.50000 H05F 2 0.202526 0.237156 0.300833 11.00000 -1.50000 AFIX 0 C05P 1 0.173995 0.154910 0.248383 11.00000 0.14313 0.27918 = 0.19173 -0.04661 0.01583 0.06230 AFIX 137 H05G 2 0.169665 0.149314 0.221294 11.00000 -1.50000 H05H 2 0.149823 0.159283 0.249534 11.00000 -1.50000 H05I 2 0.186921 0.131357 0.264921 11.00000 -1.50000 AFIX 0 C20 1 0.411595 0.355168 0.543647 11.00000 0.36572 0.22153 = 0.10830 0.00879 0.09549 0.01236 AFIX 137 H20A 2 0.405924 0.346128 0.565303 11.00000 -1.50000 H20B 2 0.394605 0.377694 0.529491 11.00000 -1.50000 H20C 2 0.437676 0.364841 0.554030 11.00000 -1.50000 AFIX 0 C13 1 0.246267 0.357327 0.433134 11.00000 0.20400 0.24911 = 0.19338 -0.01440 0.09251 -0.02030 AFIX 137 H13A 2 0.228973 0.351193 0.444957 11.00000 -1.50000 H13B 2 0.250015 0.387222 0.433161 11.00000 -1.50000 H13C 2 0.270474 0.343806 0.448270 11.00000 -1.50000 AFIX 0 C31 1 0.457417 0.690699 0.279179 11.00000 0.18968 0.18333 = 0.19100 -0.00063 0.04659 -0.01473 AFIX 137 H31A 2 0.476936 0.684216 0.270396 11.00000 -1.50000 H31B 2 0.452553 0.720461 0.276916 11.00000 -1.50000 H31C 2 0.434267 0.675877 0.262864 11.00000 -1.50000 AFIX 0 C3 1 0.613872 0.323192 0.534617 11.00000 0.22833 0.17202 = 0.18564 -0.00910 0.01612 -0.03427 AFIX 137 H3A 2 0.619999 0.341246 0.517341 11.00000 -1.50000 H3B 2 0.637162 0.313171 0.555841 11.00000 -1.50000 H3C 2 0.599281 0.338675 0.545687 11.00000 -1.50000 AFIX 0 C21 1 0.492807 0.312237 0.431503 11.00000 0.15846 0.10619 = 0.07899 -0.00189 0.03710 -0.01273 C49 1 0.372023 0.301679 0.514762 11.00000 0.37739 0.24195 = 0.12764 0.04800 0.10272 0.00750 AFIX 3 H49A 2 0.362823 0.284739 0.491002 11.00000 -1.50000 H49B 2 0.353273 0.322819 0.512202 11.00000 -1.50000 H49C 2 0.376353 0.284179 0.537402 11.00000 -1.50000 AFIX 0 C06D 1 0.250815 -0.008771 0.067615 11.00000 0.13652 0.25891 = 0.17597 -0.07289 -0.02217 0.04029 AFIX 3 H06A 2 0.271255 0.000339 0.061165 11.00000 -1.50000 H06B 2 0.226595 -0.003741 0.045255 11.00000 -1.50000 H06C 2 0.253535 -0.038321 0.073705 11.00000 -1.50000 AFIX 0 C06F 1 0.515710 0.073192 0.548025 11.00000 0.09731 0.29731 = 0.15051 0.09045 0.04944 0.02432 AFIX 137 H06D 2 0.523429 0.064371 0.575179 11.00000 -1.50000 H06E 2 0.521196 0.051214 0.533409 11.00000 -1.50000 H06F 2 0.488664 0.079004 0.535950 11.00000 -1.50000 AFIX 0 C16 1 0.382276 0.626454 0.154372 11.00000 0.22683 0.15993 = 0.18569 0.02647 0.04713 0.01602 AFIX 137 H16A 2 0.378868 0.643416 0.131623 11.00000 -1.50000 H16B 2 0.408141 0.616054 0.166628 11.00000 -1.50000 H16C 2 0.377368 0.643194 0.173297 11.00000 -1.50000 AFIX 0 C72 1 0.214099 0.301767 0.386784 11.00000 0.20024 0.25224 = 0.20442 -0.01113 0.13454 -0.00451 AFIX 3 H72A 2 0.186879 0.302907 0.378604 11.00000 -1.50000 H72B 2 0.225929 0.285777 0.411024 11.00000 -1.50000 H72C 2 0.219239 0.288567 0.366224 11.00000 -1.50000 AFIX 0 C6 1 0.615798 -0.073101 0.410668 11.00000 0.24529 0.24844 = 0.24411 0.03949 0.08026 0.02093 AFIX 3 H6A 2 0.633708 -0.093471 0.427768 11.00000 -1.50000 H6B 2 0.617948 -0.047541 0.425318 11.00000 -1.50000 H6C 2 0.621358 -0.067481 0.388188 11.00000 -1.50000 AFIX 0 C11 1 0.667151 0.164401 0.457732 11.00000 0.26791 0.30990 = 0.26913 0.03882 0.07924 0.01868 AFIX 3 H11A 2 0.651321 0.171541 0.430372 11.00000 -1.50000 H11B 2 0.693691 0.165961 0.462662 11.00000 -1.50000 H11C 2 0.662341 0.183811 0.474942 11.00000 -1.50000 AFIX 0 C14 1 0.324824 0.612624 0.144873 11.00000 0.28721 0.28879 = 0.25261 0.02905 0.12473 0.05504 AFIX 137 H14A 2 0.319887 0.638960 0.130812 11.00000 -1.50000 H14B 2 0.330741 0.617670 0.172465 11.00000 -1.50000 H14C 2 0.302507 0.594990 0.133288 11.00000 -1.50000 AFIX 0 C33 1 0.230347 0.252345 0.105645 11.00000 0.22837 0.19740 = 0.16215 -0.05579 0.04187 0.02999 AFIX 137 H33A 2 0.214385 0.264245 0.080037 11.00000 -1.50000 H33B 2 0.246718 0.273835 0.122690 11.00000 -1.50000 H33C 2 0.214491 0.241040 0.117478 11.00000 -1.50000 AFIX 0 C010 1 0.537246 0.462708 0.382249 11.00000 0.07972 0.10692 = 0.08213 0.00528 0.01887 -0.00699 C011 1 0.500000 0.067044 0.250000 10.50000 0.08316 0.13663 = 0.02853 0.00000 0.01203 0.00000 C19 1 0.243705 0.331713 0.334198 11.00000 0.11661 0.20207 = 0.06567 -0.00278 0.03275 -0.03731 AFIX 43 H19 2 0.222488 0.314087 0.322573 11.00000 -1.20000 AFIX 0 C47 1 0.270561 0.241112 0.079559 11.00000 0.24998 0.24590 = 0.23071 -0.01105 0.09805 -0.03652 AFIX 137 H47A 2 0.279356 0.221803 0.065297 11.00000 -1.50000 H47B 2 0.291890 0.257197 0.097943 11.00000 -1.50000 H47C 2 0.251845 0.259788 0.060957 11.00000 -1.50000 AFIX 0 C48 1 0.226292 0.188274 0.069940 11.00000 0.19449 0.22565 = 0.20074 -0.04881 0.04086 0.02378 AFIX 137 H48A 2 0.201382 0.190659 0.069789 11.00000 -1.50000 H48B 2 0.235536 0.159963 0.076740 11.00000 -1.50000 H48C 2 0.224533 0.195085 0.043937 11.00000 -1.50000 AFIX 0 C17 1 0.348004 0.577528 0.102650 11.00000 0.16154 0.14457 = 0.12357 0.02117 0.04160 0.03983 AFIX 137 H17A 2 0.341708 0.601041 0.084658 11.00000 -1.50000 H17B 2 0.326614 0.558492 0.094086 11.00000 -1.50000 H17C 2 0.369980 0.563169 0.102749 11.00000 -1.50000 AFIX 0 C64 1 0.189840 0.391288 0.109550 11.00000 0.22990 0.25801 = 0.22774 0.01382 0.08333 0.01521 AFIX 3 H64A 2 0.163699 0.397978 0.092060 11.00000 -1.50000 H64B 2 0.198350 0.368128 0.098680 11.00000 -1.50000 H64C 2 0.205799 0.415368 0.112120 11.00000 -1.50000 AFIX 0 C42 1 0.393297 0.253080 0.326944 11.00000 0.10986 0.09014 = 0.06961 0.00312 0.03851 -0.02731 C016 1 0.466222 0.174335 0.437064 11.00000 0.17129 0.16176 = 0.06809 -0.03074 0.03413 -0.02882 C65 1 0.166235 0.332924 0.129696 11.00000 0.24925 0.26275 = 0.25790 -0.00684 0.08526 0.00433 AFIX 137 H65A 2 0.170641 0.312686 0.150476 11.00000 -1.50000 H65B 2 0.174274 0.321353 0.110523 11.00000 -1.50000 H65C 2 0.139382 0.339615 0.116721 11.00000 -1.50000 AFIX 0 C58 1 0.500000 0.435108 0.250000 10.50000 0.07744 0.12863 = 0.09358 0.00000 0.03787 0.00000 C63 1 0.187812 0.370539 0.146721 11.00000 0.21295 0.22844 = 0.20493 -0.00021 0.09834 0.00291 C61 1 0.406504 -0.169555 0.267025 11.00000 0.26594 0.18313 = 0.23556 0.02841 0.11552 0.01617 C018 1 0.579198 0.488262 0.460350 11.00000 0.08536 0.09733 = 0.09602 -0.03382 0.01819 -0.01085 C8 1 0.564147 -0.109103 0.425200 11.00000 0.24186 0.27035 = 0.25665 0.01300 0.10085 0.04534 AFIX 3 H8A 2 0.582837 -0.129273 0.441510 11.00000 -1.50000 H8B 2 0.540497 -0.123283 0.409290 11.00000 -1.50000 H8C 2 0.559867 -0.088673 0.442000 11.00000 -1.50000 AFIX 0 C019 1 0.297139 0.192107 0.268885 11.00000 0.08314 0.13029 = 0.06290 -0.01436 -0.01667 0.00147 C020 1 0.291318 0.330969 0.234397 11.00000 0.10810 0.12857 = 0.04897 0.00885 -0.01409 0.01700 C52 1 0.454090 0.694117 0.346418 11.00000 0.23285 0.20919 = 0.22822 -0.02492 0.07617 0.00338 AFIX 137 H52A 2 0.429462 0.706325 0.330400 11.00000 -1.50000 H52B 2 0.470788 0.715265 0.363668 11.00000 -1.50000 H52C 2 0.451132 0.671675 0.362266 11.00000 -1.50000 AFIX 0 C7 1 0.571478 -0.119931 0.366152 11.00000 0.23910 0.23223 = 0.22786 0.03165 0.09240 0.03055 AFIX 137 H7A 2 0.570246 -0.104557 0.343296 11.00000 -1.50000 H7B 2 0.547793 -0.134783 0.359317 11.00000 -1.50000 H7C 2 0.592297 -0.139710 0.374399 11.00000 -1.50000 AFIX 0 C021 1 0.252800 0.351249 0.371512 11.00000 0.08761 0.15994 = 0.08594 0.02332 0.03084 0.01487 C44 1 0.319520 0.058639 0.255751 11.00000 0.23645 0.22824 = 0.23171 0.00026 0.09116 -0.00256 C023 1 0.332152 0.154345 0.169990 11.00000 0.09293 0.11498 = 0.05508 0.00454 0.01242 -0.00654 C62 1 0.167504 0.402590 0.162275 11.00000 0.18767 0.22444 = 0.17732 0.00270 0.08001 0.02628 AFIX 137 H62A 2 0.182609 0.407099 0.190333 11.00000 -1.50000 H62B 2 0.142710 0.391936 0.157958 11.00000 -1.50000 H62C 2 0.164509 0.428753 0.148249 11.00000 -1.50000 AFIX 0 C71 1 0.336231 0.390581 0.039092 11.00000 0.20388 0.28126 = 0.15413 -0.00511 0.07581 -0.03612 AFIX 3 H71A 2 0.358411 0.375541 0.057292 11.00000 -1.50000 H71B 2 0.343361 0.418951 0.036192 11.00000 -1.50000 H71C 2 0.326001 0.376821 0.013572 11.00000 -1.50000 AFIX 0 C024 1 0.430129 0.317146 0.427470 11.00000 0.08363 0.11694 = 0.08040 -0.00241 -0.00308 -0.02794 C025 1 0.572711 0.447479 0.450744 11.00000 0.06696 0.16402 = 0.06012 0.00885 0.00901 0.02027 AFIX 43 H025 2 0.580999 0.427735 0.471295 11.00000 -1.20000 AFIX 0 C68 1 0.274036 0.361054 0.037906 11.00000 0.17791 0.29762 = 0.12008 -0.00259 0.01754 -0.09386 AFIX 137 H68A 2 0.279266 0.334837 0.052179 11.00000 -1.50000 H68B 2 0.268623 0.355869 0.010457 11.00000 -1.50000 H68C 2 0.252264 0.374327 0.039343 11.00000 -1.50000 AFIX 0 C67 1 0.305796 0.387279 0.054887 11.00000 0.17076 0.27277 = 0.13952 0.00766 0.06849 -0.07135 C026 1 0.377787 0.163524 0.444378 11.00000 0.09640 0.12748 = 0.10126 0.05550 0.00603 0.00114 C53 1 0.283425 0.433037 0.044158 11.00000 0.22385 0.26057 = 0.18170 0.00969 0.04285 -0.02375 AFIX 137 H53A 2 0.265119 0.434161 0.055400 11.00000 -1.50000 H53B 2 0.270348 0.436245 0.015682 11.00000 -1.50000 H53C 2 0.301781 0.455347 0.055146 11.00000 -1.50000 AFIX 0 C027 1 0.432762 0.567387 0.308353 11.00000 0.09187 0.08513 = 0.10611 -0.01797 0.01051 -0.00968 C12 1 0.230653 0.342324 0.393605 11.00000 0.18589 0.20786 = 0.17879 -0.01360 0.09393 -0.00023 C55 1 0.233589 -0.003883 0.129751 11.00000 0.21589 0.24948 = 0.25582 0.02720 0.07154 -0.03960 AFIX 137 H55A 2 0.224035 -0.030662 0.117493 11.00000 -1.50000 H55B 2 0.212601 0.013101 0.128821 11.00000 -1.50000 H55C 2 0.251553 -0.008083 0.157069 11.00000 -1.50000 AFIX 0 C29 1 0.253918 0.018732 0.106919 11.00000 0.18259 0.18237 = 0.18326 0.00497 0.06457 -0.00414 C029 1 0.536301 0.114399 0.385050 11.00000 0.09058 0.21016 = 0.11523 0.02033 0.04714 0.01645 C030 1 0.392420 0.533791 0.241516 11.00000 0.09706 0.14004 = 0.07475 0.02178 0.00778 0.02639 C22 1 0.508306 0.694942 0.339846 11.00000 0.24966 0.17548 = 0.23940 0.00664 0.04687 -0.04247 AFIX 137 H22A 2 0.519737 0.687203 0.367574 11.00000 -1.50000 H22B 2 0.507059 0.725078 0.337525 11.00000 -1.50000 H22C 2 0.523569 0.684038 0.327153 11.00000 -1.50000 AFIX 0 C23 1 0.347090 0.043129 0.293240 11.00000 0.22532 0.22860 = 0.21982 0.00176 0.09550 -0.00613 C031 1 0.334308 0.362313 0.165976 11.00000 0.08620 0.18088 = 0.05327 -0.01945 0.01489 -0.02349 C10 1 0.677408 0.098761 0.451447 11.00000 0.19261 0.26155 = 0.17357 0.00511 0.08182 0.01947 AFIX 137 H10A 2 0.673860 0.069561 0.455721 11.00000 -1.50000 H10B 2 0.704266 0.105482 0.464151 11.00000 -1.50000 H10C 2 0.667643 0.104146 0.423295 11.00000 -1.50000 AFIX 0 C032 1 0.297444 0.144536 0.316489 11.00000 0.10540 0.09945 = 0.10488 0.02525 0.00012 0.04170 C033 1 0.259171 0.313681 0.278084 11.00000 0.10727 0.14447 = 0.11436 -0.03438 0.05536 0.00167 AFIX 23 H03S 2 0.277380 0.290578 0.285842 11.00000 -1.20000 H03V 2 0.233884 0.301351 0.269744 11.00000 -1.20000 AFIX 0 C15 1 0.356490 0.592218 0.141982 11.00000 0.17104 0.18001 = 0.16761 0.01330 0.07390 0.01812 C034 1 0.253941 0.218605 0.100650 11.00000 0.12646 0.18182 = 0.11424 -0.07994 0.00179 0.00237 C2 1 0.591877 0.288310 0.512339 11.00000 0.18029 0.17375 = 0.17227 0.01130 0.05170 -0.01795 C035 1 0.544788 0.147740 0.413477 11.00000 0.08110 0.23473 = 0.08599 0.03576 0.01993 0.00806 C35 1 0.470366 0.677805 0.320890 11.00000 0.18414 0.18031 = 0.18473 0.01174 0.06725 -0.00476 C74 1 0.197784 0.372085 0.377619 11.00000 0.16000 0.25472 = 0.18624 -0.01467 0.09451 0.01029 AFIX 137 H74A 2 0.183809 0.370770 0.393746 11.00000 -1.50000 H74B 2 0.181117 0.364526 0.350603 11.00000 -1.50000 H74C 2 0.207183 0.400196 0.378178 11.00000 -1.50000 AFIX 0 C037 1 0.258751 0.151763 0.304339 11.00000 0.10204 0.12179 = 0.11611 -0.00572 0.04835 -0.01659 AFIX 43 H037 2 0.245556 0.136527 0.316009 11.00000 -1.20000 AFIX 0 C60 1 0.426218 -0.184397 0.244012 11.00000 0.28435 0.21977 = 0.27429 -0.00402 0.11214 0.00549 AFIX 3 H60A 2 0.449008 -0.190497 0.267722 11.00000 -1.50000 H60B 2 0.431948 -0.163747 0.228382 11.00000 -1.50000 H60C 2 0.417118 -0.209677 0.228632 11.00000 -1.50000 AFIX 0 C38 1 0.260293 0.333931 0.242073 11.00000 0.07598 0.12482 = 0.07289 0.00852 0.02191 0.01110 C038 1 0.537046 0.540452 0.362542 11.00000 0.13523 0.11274 = 0.09012 -0.02508 0.01805 -0.00362 AFIX 23 H03W 2 0.557664 0.560857 0.373604 11.00000 -1.20000 H03Y 2 0.538933 0.528008 0.339512 11.00000 -1.20000 AFIX 0 C40 1 0.578111 -0.088766 0.400854 11.00000 0.23197 0.23187 = 0.22877 0.02535 0.09825 0.01488 C039 1 0.315444 0.109399 0.349556 11.00000 0.10204 0.12861 = 0.09632 0.01333 0.01868 0.00019 AFIX 23 H03Z 2 0.296371 0.088011 0.346355 11.00000 -1.20000 H 2 0.336855 0.096032 0.346851 11.00000 -1.20000 AFIX 0 C45 1 0.416335 -0.184431 0.307217 11.00000 0.28918 0.23004 = 0.25738 0.02611 0.10723 0.00998 AFIX 137 H45A 2 0.413221 -0.214450 0.306864 11.00000 -1.50000 H45B 2 0.399770 -0.171397 0.317321 11.00000 -1.50000 H45C 2 0.442530 -0.177304 0.324104 11.00000 -1.50000 AFIX 0 C040 1 0.440946 -0.034653 0.336296 11.00000 0.11234 0.11736 = 0.10586 0.03048 0.02744 0.03049 AFIX 23 H04M 2 0.428190 -0.007703 0.333459 11.00000 -1.20000 H04Q 2 0.438493 -0.049759 0.357868 11.00000 -1.20000 AFIX 0 C041 1 0.228011 0.350307 0.215266 11.00000 0.08734 0.16942 = 0.11528 -0.01101 -0.00070 -0.03620 AFIX 43 H041 2 0.207039 0.354909 0.221026 11.00000 -1.20000 AFIX 0 C41 1 0.657315 0.124123 0.468022 11.00000 0.23688 0.28135 = 0.22803 0.08216 0.09044 0.05552 C042 1 0.499973 0.604324 0.345334 11.00000 0.07481 0.13593 = 0.15297 0.00032 -0.02136 0.01428 AFIX 43 H042 2 0.523640 0.616865 0.360352 11.00000 -1.20000 AFIX 0 C9 1 0.658804 0.121076 0.507964 11.00000 0.24920 0.30633 = 0.21991 -0.00827 0.08396 0.00798 AFIX 3 H9A 2 0.634794 0.127196 0.508914 11.00000 -1.50000 H9B 2 0.675994 0.144446 0.518704 11.00000 -1.50000 H9C 2 0.669894 0.096266 0.523454 11.00000 -1.50000 AFIX 0 C043 1 0.326743 0.390849 0.101185 11.00000 0.07857 0.16531 = 0.06392 -0.00777 0.00667 0.01856 C4 1 0.618309 0.271113 0.498829 11.00000 0.20270 0.20035 = 0.20626 0.00924 0.03155 0.01465 AFIX 3 H4A 2 0.610119 0.276353 0.470829 11.00000 -1.50000 H4B 2 0.620829 0.241333 0.503669 11.00000 -1.50000 H4C 2 0.642589 0.284523 0.513719 11.00000 -1.50000 AFIX 0 C59 1 0.367869 -0.181902 0.242089 11.00000 0.28521 0.21930 = 0.27121 0.01823 0.09767 -0.00996 AFIX 3 H59A 2 0.351909 -0.157262 0.234679 11.00000 -1.50000 H59B 2 0.361099 -0.199172 0.259399 11.00000 -1.50000 H59C 2 0.364199 -0.197552 0.218529 11.00000 -1.50000 AFIX 0 C50 1 0.433596 0.285665 0.539626 11.00000 0.36890 0.20087 = 0.09448 0.01332 0.11621 0.03920 AFIX 3 H50A 2 0.459896 0.294655 0.552046 11.00000 -1.50000 H50B 2 0.430566 0.264505 0.519996 11.00000 -1.50000 H50C 2 0.426476 0.274215 0.559516 11.00000 -1.50000 AFIX 0 C5 1 0.584846 0.251513 0.529970 11.00000 0.23651 0.20742 = 0.22843 0.03490 0.02176 -0.04712 AFIX 3 H5A 2 0.568766 0.257863 0.543170 11.00000 -1.50000 H5B 2 0.608306 0.238933 0.548690 11.00000 -1.50000 H5C 2 0.571746 0.232223 0.508410 11.00000 -1.50000 AFIX 0 C046 1 0.354124 0.166701 0.464371 11.00000 0.10319 0.28051 = 0.10582 0.03035 0.05683 -0.00704 AFIX 43 H046 2 0.363917 0.177186 0.490318 11.00000 -1.20000 AFIX 0 C73 1 0.481619 -0.027187 0.347289 11.00000 0.11891 0.14058 = 0.10869 0.01230 0.04539 0.01903 C048 1 0.292331 0.029200 0.131904 11.00000 0.09848 0.12048 = 0.09651 -0.01158 -0.03159 0.01624 C049 1 0.601549 0.498242 0.505470 11.00000 0.09271 0.13347 = 0.08244 -0.00986 0.00770 -0.01256 C27 1 0.308813 0.180358 0.506967 11.00000 0.16593 0.39994 = 0.15841 -0.09355 0.09817 -0.13514 AFIX 137 H27A 2 0.332810 0.166962 0.523160 11.00000 -1.50000 H27B 2 0.292121 0.178679 0.520148 11.00000 -1.50000 H27C 2 0.313271 0.209379 0.502995 11.00000 -1.50000 AFIX 0 C053 1 0.525820 0.142967 0.480606 11.00000 0.12744 0.23500 = 0.05940 0.01123 0.00764 -0.06110 AFIX 23 H05J 2 0.534556 0.117479 0.472611 11.00000 -1.20000 H05K 2 0.548431 0.160117 0.494803 11.00000 -1.20000 AFIX 0 C66 1 0.254004 0.182784 0.442131 11.00000 0.18230 0.37649 = 0.18165 -0.06707 0.08292 -0.10672 AFIX 137 H66A 2 0.255710 0.194324 0.418964 11.00000 -1.50000 H66B 2 0.251292 0.205245 0.458107 11.00000 -1.50000 H66C 2 0.232123 0.164482 0.433912 11.00000 -1.50000 AFIX 0 C30 1 0.311929 0.450078 0.245541 11.00000 0.17019 0.19179 = 0.18279 -0.00029 0.07894 0.00984 C061 1 0.574602 0.095411 0.548364 11.00000 0.09175 0.32060 = 0.13664 0.07820 0.02636 -0.03785 AFIX 137 H06G 2 0.595091 0.108088 0.570980 11.00000 -1.50000 H06H 2 0.575994 0.104469 0.524265 11.00000 -1.50000 H06I 2 0.576920 0.065307 0.550465 11.00000 -1.50000 AFIX 0 C54 1 0.228227 0.053812 0.089344 11.00000 0.17776 0.14802 = 0.21915 0.00295 0.04848 0.03032 AFIX 137 H54A 2 0.218556 0.063809 0.107778 11.00000 -1.50000 H54B 2 0.207198 0.044811 0.065122 11.00000 -1.50000 H54C 2 0.241880 0.076091 0.083469 11.00000 -1.50000 AFIX 0 C51 1 0.334824 0.462940 0.285609 11.00000 0.17567 0.17858 = 0.18733 0.01074 0.08127 0.00948 HKLF 4 REM ZN0906_CS_0m_a.res in C2/c REM R1 = 0.1598 for 10323 Fo > 4sig(Fo) and 0.2195 for all 22518 data REM 2115 parameters refined using 536 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.907, deepest hole -0.389, 1-sigma level 0.084 Q1 1 0.4127 0.0521 0.3491 11.00000 0.05 0.91 Q2 1 0.4628 0.4263 0.3982 11.00000 0.05 0.71 Q3 1 0.4340 0.3293 0.3900 11.00000 0.05 0.70 Q4 1 0.4600 0.0532 0.4188 11.00000 0.05 0.63 Q5 1 0.5029 0.0419 0.3381 11.00000 0.05 0.59 Q6 1 0.2555 -0.0030 0.2493 11.00000 0.05 0.56 Q7 1 0.4618 -0.1813 0.2837 11.00000 0.05 0.49 Q8 1 0.4865 0.4070 0.3671 11.00000 0.05 0.43 Q9 1 0.4024 0.4564 0.2321 11.00000 0.05 0.41 Q10 1 0.3987 0.4463 0.3525 11.00000 0.05 0.36 Q11 1 0.4575 0.4125 0.3294 11.00000 0.05 0.36 Q12 1 0.3395 0.3795 0.2501 11.00000 0.05 0.35 Q13 1 0.5895 0.3374 0.4514 11.00000 0.05 0.35 Q14 1 0.2639 0.1231 0.4561 11.00000 0.05 0.35 Q15 1 0.6497 0.1063 0.4688 11.00000 0.05 0.35 Q16 1 0.2414 -0.0134 0.1176 11.00000 0.05 0.34 Q17 1 0.1937 0.3959 0.1500 11.00000 0.05 0.32 Q18 1 0.4815 0.0744 0.3972 11.00000 0.05 0.32 Q19 1 0.4482 0.0692 0.3793 11.00000 0.05 0.32 Q20 1 0.2020 0.4291 0.1376 11.00000 0.05 0.31 Q21 1 0.6553 0.0808 0.5031 11.00000 0.05 0.31 Q22 1 0.5835 -0.0803 0.4468 11.00000 0.05 0.31 Q23 1 0.4463 0.2566 0.3708 11.00000 0.05 0.31 Q24 1 0.3351 0.1654 0.2892 11.00000 0.05 0.31 Q25 1 0.4447 0.4219 0.2283 11.00000 0.05 0.31 Q26 1 0.2561 0.3173 0.4413 11.00000 0.05 0.30 Q27 1 0.3395 0.3522 0.0431 11.00000 0.05 0.30 Q28 1 0.5025 0.1224 0.3790 11.00000 0.05 0.30 Q29 1 0.4009 0.0973 0.2717 11.00000 0.05 0.30 Q30 1 0.4721 0.1394 0.3133 11.00000 0.05 0.30 Q31 1 0.2745 0.3857 0.3179 11.00000 0.05 0.29 Q32 1 0.2599 0.2937 0.1145 11.00000 0.05 0.29 Q33 1 0.5282 -0.1223 0.3700 11.00000 0.05 0.29 Q34 1 0.4769 0.1178 0.3870 11.00000 0.05 0.29 Q35 1 0.5897 0.1970 0.4883 11.00000 0.05 0.28 Q36 1 0.2707 0.6295 0.1017 11.00000 0.05 0.28 Q37 1 0.4737 0.1521 0.3734 11.00000 0.05 0.28 Q38 1 0.5215 0.3410 0.4097 11.00000 0.05 0.28 Q39 1 0.7309 0.1172 0.4789 11.00000 0.05 0.28 Q40 1 0.3245 0.4289 0.0377 11.00000 0.05 0.28 Q41 1 0.5511 0.1400 0.3990 11.00000 0.05 0.28 Q42 1 0.5362 -0.1406 0.3993 11.00000 0.05 0.27 Q43 1 0.2095 0.1874 0.0929 11.00000 0.05 0.27 Q44 1 0.2596 0.4121 0.4383 11.00000 0.05 0.27 Q45 1 0.4783 0.3291 0.3000 11.00000 0.05 0.27 Q46 1 0.6861 0.0810 0.4589 11.00000 0.05 0.27 Q47 1 0.6584 0.1493 0.5019 11.00000 0.05 0.27 Q48 1 0.5693 0.1195 0.4280 11.00000 0.05 0.27 Q49 1 0.2223 0.3313 0.0225 11.00000 0.05 0.26 Q50 1 0.3269 0.3422 0.4482 11.00000 0.05 0.26 Q51 1 0.5226 0.0341 0.5218 11.00000 0.05 0.26 Q52 1 0.4679 -0.0589 0.3389 11.00000 0.05 0.26 Q53 1 0.4458 0.1247 0.3645 11.00000 0.05 0.26 Q54 1 0.2900 0.0926 0.4603 11.00000 0.05 0.25 Q55 1 0.6836 0.1225 0.4486 11.00000 0.05 0.25 Q56 1 0.3274 0.3606 0.4405 11.00000 0.05 0.25 Q57 1 0.4435 0.1720 0.4003 11.00000 0.05 0.25 Q58 1 0.3140 0.1292 0.3439 11.00000 0.05 0.25 Q59 1 0.1780 0.3178 0.3438 11.00000 0.05 0.25 Q60 1 0.4809 0.3310 0.4417 11.00000 0.05 0.25 Q61 1 0.5201 0.1605 0.5511 11.00000 0.05 0.25 Q62 1 0.4522 -0.0677 0.3306 11.00000 0.05 0.25 Q63 1 0.4101 -0.1900 0.2076 11.00000 0.05 0.25 Q64 1 0.2694 0.0930 0.4796 11.00000 0.05 0.24 Q65 1 0.4601 0.3368 0.2911 11.00000 0.05 0.24 Q66 1 0.5239 0.6955 0.3905 11.00000 0.05 0.24 Q67 1 0.2351 0.2684 0.2950 11.00000 0.05 0.24 Q68 1 0.3875 -0.1988 0.2739 11.00000 0.05 0.24 Q69 1 0.4716 0.5696 0.2599 11.00000 0.05 0.24 Q70 1 0.5206 0.1806 0.5015 11.00000 0.05 0.24 Q71 1 0.2419 0.1164 0.1793 11.00000 0.05 0.23 Q72 1 0.4377 0.3124 0.5793 11.00000 0.05 0.23 Q73 1 0.4278 0.3632 0.2627 11.00000 0.05 0.23 Q74 1 0.4085 0.2388 0.3771 11.00000 0.05 0.23 Q75 1 0.3825 0.5030 0.2338 11.00000 0.05 0.23 Q76 1 0.3073 0.1273 0.5083 11.00000 0.05 0.23 Q77 1 0.2575 0.2726 0.0411 11.00000 0.05 0.23 Q78 1 0.6283 0.2783 0.5612 11.00000 0.05 0.23 Q79 1 0.3930 -0.0882 0.2212 11.00000 0.05 0.23 Q80 1 0.2253 0.0932 0.4365 11.00000 0.05 0.23 Q81 1 0.4477 0.4945 0.2192 11.00000 0.05 0.23 Q82 1 0.3484 0.0597 0.1674 11.00000 0.05 0.22 Q83 1 0.4759 0.1898 0.2986 11.00000 0.05 0.22 Q84 1 0.1559 0.3805 0.1630 11.00000 0.05 0.22 Q85 1 0.3662 0.6578 0.1293 11.00000 0.05 0.22 Q86 1 0.5362 0.0739 0.5889 11.00000 0.05 0.22 Q87 1 0.3519 0.3379 0.5233 11.00000 0.05 0.22 Q88 1 0.4101 0.2082 0.4085 11.00000 0.05 0.22 Q89 1 0.3607 0.0899 0.2307 11.00000 0.05 0.22 Q90 1 0.5274 0.5202 0.5671 11.00000 0.05 0.22 Q91 1 0.3031 0.1082 0.5015 11.00000 0.05 0.22 Q92 1 0.5142 0.1626 0.5790 11.00000 0.05 0.22 Q93 1 0.2626 0.3525 0.0641 11.00000 0.05 0.22 Q94 1 0.4340 -0.1725 0.2103 11.00000 0.05 0.22 Q95 1 0.4623 0.6817 0.3825 11.00000 0.05 0.22 Q96 1 0.4978 0.2191 0.4420 11.00000 0.05 0.22 Q97 1 0.1777 0.2892 0.1185 11.00000 0.05 0.22 Q98 1 0.5270 0.1034 0.4116 11.00000 0.05 0.21 Q99 1 0.2837 0.2846 0.1685 11.00000 0.05 0.21 ; _shelx_res_checksum 92656 _shelx_fab_file ; -39 1 12 -4.3617 -0.4372 -39 1 13 13.1617 -0.2954 -39 1 14 -10.7687 -0.5215 -39 1 15 3.8700 0.1239 -39 1 16 -4.3219 1.0251 -39 1 17 -12.7887 0.1803 -39 1 18 4.4505 -0.7988 -39 1 19 -0.0157 -0.3087 -39 3 14 0.7216 0.5969 -39 3 15 -16.1683 -0.0946 -39 3 16 -5.7346 -0.4403 -39 3 17 6.9600 -0.2635 -39 3 18 6.1191 0.3367 -38 0 8 20.7982 1.9945 -38 0 10 20.7329 -0.6073 -38 0 12 6.5027 -0.1737 -38 0 14 -8.6905 -0.3842 -38 0 16 -17.7378 1.0346 -38 0 18 -15.2686 -0.5216 -38 0 20 4.6508 -0.5346 -38 0 22 -6.9748 0.3381 -38 0 24 -30.7797 0.3888 -38 2 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0.0861 26 12 4 -4.2642 -0.3364 26 12 5 -16.5652 -0.1537 26 12 6 -2.0258 0.2493 26 12 7 -9.1262 -0.0702 26 12 8 -1.2301 -0.4335 26 12 9 4.6720 -0.0302 26 12 10 1.6479 -0.0132 26 12 11 5.6283 0.2708 26 14 0 -3.3624 0.2958 26 14 1 -5.2833 0.5310 26 14 2 7.4357 -0.0923 26 14 3 -7.9063 -0.0452 26 14 4 -10.0487 0.1052 26 14 5 4.2383 0.0693 26 14 6 -7.7119 0.3947 26 14 7 19.3059 0.0366 26 14 8 -5.9340 -0.1355 26 14 9 -14.7961 -0.2037 26 14 10 -12.2882 -0.4569 26 16 0 9.5111 0.2390 26 16 1 7.3813 -0.1797 26 16 2 -18.1768 -0.3170 26 16 3 1.4447 0.0637 26 16 4 -1.2025 0.4703 26 16 5 -4.9256 0.0393 26 16 6 -5.4860 0.1135 26 16 7 -0.7859 -0.2971 26 16 8 0.5840 -0.4872 26 18 0 2.4587 0.1701 26 18 1 -2.0611 -0.0648 26 18 2 5.8983 0.1751 26 18 3 -9.7605 -0.0198 26 18 4 8.7957 -0.0126 26 18 5 -8.6994 -0.0371 26 18 6 -22.5151 0.3147 26 20 0 22.2514 -0.3322 26 20 1 -1.5654 0.2836 26 20 2 -5.2709 -0.1345 26 20 3 8.4212 0.1248 26 22 0 1.9033 0.1880 27 1 0 -12.5622 0.6716 27 1 1 -20.4902 1.1822 27 1 2 -17.0808 -1.4174 27 1 3 4.6729 -0.6173 27 1 4 -0.7102 0.9494 27 1 5 5.1860 0.6443 27 1 6 8.7906 0.9024 27 1 7 -2.8099 -0.4267 27 1 8 -7.0208 -0.8994 27 1 9 1.1704 0.4360 27 1 10 0.7005 0.3745 27 1 11 2.0251 -0.3945 27 1 12 2.7789 -0.6423 27 1 13 1.3865 -0.4514 27 3 0 -19.8336 -0.7455 27 3 1 -2.8059 -0.2417 27 3 2 6.1653 0.6076 27 3 3 -13.0101 0.1369 27 3 4 -8.9597 0.6494 27 3 5 5.9306 -1.1435 27 3 6 9.5282 -0.5712 27 3 7 -21.3495 1.4128 27 3 8 12.6198 0.3480 27 3 9 -9.6686 -0.0491 27 3 10 16.5739 0.5483 27 3 11 -5.5215 0.0160 27 3 12 6.4308 -1.3509 27 3 13 0.9256 -0.9456 27 5 0 -2.1544 0.2195 27 5 1 -7.3423 -0.0350 27 5 2 -5.3657 -0.5489 27 5 3 22.2752 0.5055 27 5 4 3.9256 -0.1515 27 5 5 1.7396 -0.8866 27 5 6 -3.8161 0.5502 27 5 7 -3.7780 0.5885 27 5 8 -7.8379 -0.6119 27 5 9 -12.5470 -0.1485 27 5 10 -9.7359 -0.3483 27 5 11 -6.6616 -0.0696 27 5 12 -9.6119 -0.3110 27 5 13 -0.7262 0.3163 27 7 0 3.3114 -0.0556 27 7 1 -0.9875 0.6671 27 7 2 -22.7805 -0.4004 27 7 3 -5.7404 -0.6333 27 7 4 4.6512 0.6612 27 7 5 11.8202 0.1047 27 7 6 7.6102 -0.4387 27 7 7 4.0567 0.3582 27 7 8 -1.2558 0.2614 27 7 9 3.1274 -0.3678 27 7 10 4.4184 0.1144 27 7 11 -11.8892 -0.2314 27 7 12 -9.8383 -0.7600 27 9 0 7.1886 -0.0171 27 9 1 9.9933 0.2877 27 9 2 -30.3177 -0.6096 27 9 3 8.7412 0.1352 27 9 4 2.5967 0.4355 27 9 5 11.9168 -0.1009 27 9 6 -10.0051 -0.0376 27 9 7 -5.0028 0.0557 27 9 8 -14.0448 -0.2505 27 9 9 15.7750 0.3080 27 9 10 13.5697 -0.7281 27 9 11 -9.5616 -0.1153 27 11 0 15.5721 0.2220 27 11 1 -3.5132 0.5908 27 11 2 7.2218 -0.4575 27 11 3 18.0218 -0.1693 27 11 4 9.6155 -0.1129 27 11 5 4.2264 0.1189 27 11 6 1.4402 -0.4215 27 11 7 13.7337 0.0356 27 11 8 -0.6357 0.1503 27 11 9 7.0160 -0.5400 27 11 10 -1.5804 0.8036 27 13 0 -1.5657 -0.1033 27 13 1 -0.7911 -0.0803 27 13 2 -8.0060 -0.1453 27 13 3 -5.9949 -0.0661 27 13 4 -14.5975 0.1918 27 13 5 -1.9144 0.0975 27 13 6 -16.0182 -0.0616 27 13 7 -5.5311 -0.1211 27 13 8 5.2717 -0.5798 27 13 9 3.8930 0.5910 27 15 0 10.1639 0.1346 27 15 1 5.0510 0.0814 27 15 2 9.5414 -0.1478 27 15 3 0.5210 -0.4818 27 15 4 -13.6252 -0.3302 27 15 5 -7.3196 0.0721 27 15 6 -7.7443 0.2537 27 15 7 0.2965 -0.1691 27 15 8 -24.1213 -0.2356 27 17 0 2.2804 0.0653 27 17 1 0.6117 -0.0669 27 17 2 3.7845 0.2228 27 17 3 -5.4573 -0.1847 27 17 4 -4.1928 0.0609 27 17 5 -8.6718 -0.6015 27 17 6 -6.3211 -0.4299 27 19 0 1.7298 0.0068 27 19 1 -5.5526 -0.1016 27 19 2 -6.1842 -0.2857 27 19 3 -7.7846 -0.1656 27 21 0 4.2551 0.0993 28 0 0 1.0024 -2.8314 28 0 2 14.6264 -0.1101 28 0 4 -23.5094 1.8157 28 0 6 3.5721 -0.4308 28 0 8 -12.3257 -0.0167 28 0 10 -1.2068 -0.2531 28 0 12 4.3701 -0.6326 28 2 0 -12.9696 -1.6292 28 2 1 -0.8670 1.2746 28 2 2 -15.7159 -0.9197 28 2 3 -4.1389 -0.7919 28 2 4 6.0796 0.6025 28 2 5 -10.0020 0.1812 28 2 6 4.8998 -0.1578 28 2 7 -6.0755 -0.0979 28 2 8 -6.6688 0.0369 28 2 9 1.2843 -0.3598 28 2 10 7.5949 -0.4485 28 2 11 -6.3847 0.5192 28 2 12 -0.7008 0.9859 28 4 0 16.2492 -1.8981 28 4 1 6.8768 -0.3547 28 4 2 6.0734 0.9143 28 4 3 -0.3978 0.7462 28 4 4 -31.4850 0.2045 28 4 5 -6.8703 0.4660 28 4 6 -8.6648 -0.0959 28 4 7 -0.2628 -1.1992 28 4 8 -12.9339 -0.0816 28 4 9 2.6891 0.3711 28 4 10 -0.3369 -0.3695 28 4 11 12.2616 0.9301 28 4 12 -4.1805 -0.1575 28 6 0 9.2661 -0.4172 28 6 1 27.7756 -0.2303 28 6 2 -11.6153 0.3749 28 6 3 -17.5422 -0.4787 28 6 4 -11.1514 0.1823 28 6 5 -1.1978 -0.2691 28 6 6 8.3994 -0.0772 28 6 7 2.3705 0.5077 28 6 8 -4.4642 -0.0151 28 6 9 -1.4740 0.1379 28 6 10 -8.6080 0.5921 28 6 11 2.2982 -0.1998 28 8 0 13.2055 -0.0013 28 8 1 4.5034 -0.0268 28 8 2 23.7697 0.3103 28 8 3 3.6655 -0.1804 28 8 4 -2.0882 -0.5827 28 8 5 -7.9606 -0.0514 28 8 6 -10.3395 0.2491 28 8 7 -0.4176 0.5290 28 8 8 0.1773 -0.3392 28 8 9 9.2018 -0.0534 28 8 10 -2.3290 0.7797 28 10 0 1.9492 -0.3585 28 10 1 -1.8675 0.0057 28 10 2 -0.3883 -0.3792 28 10 3 -7.7627 -0.1157 28 10 4 29.4545 0.1999 28 10 5 -4.9819 -0.2069 28 10 6 15.9326 0.1975 28 10 7 10.5590 0.5256 28 10 8 19.4325 0.2620 28 10 9 7.6993 0.1582 28 10 10 -13.5030 0.9535 28 12 0 19.7324 -0.1187 28 12 1 -7.1123 -0.4577 28 12 2 24.6241 -0.0391 28 12 3 5.9615 0.1056 28 12 4 23.2577 0.0417 28 12 5 -15.6671 -0.1884 28 12 6 1.4660 0.0475 28 12 7 -17.3974 0.7917 28 12 8 0.2806 0.1790 28 14 0 -3.0273 0.2254 28 14 1 -1.3998 0.2725 28 14 2 12.3709 -0.5195 28 14 3 3.9528 0.0911 28 14 4 3.9934 0.3904 28 14 5 4.6228 0.2193 28 14 6 11.4620 0.0013 28 14 7 -7.0547 -0.2888 28 16 0 12.3325 -0.2212 28 16 1 -4.7979 0.4097 28 16 2 -2.8055 0.0656 28 16 3 -6.0922 0.2021 28 16 4 -12.7722 0.5290 28 16 5 -12.9330 -0.5505 28 18 0 5.3331 -0.3458 28 18 1 -5.2756 -0.0979 28 18 2 13.3446 -0.3997 28 18 3 7.7655 0.3952 29 1 0 -0.6091 1.4444 29 1 1 4.6534 -1.1083 29 1 2 11.3222 -1.4344 29 1 3 -8.4736 0.2731 29 1 4 25.4113 1.3777 29 1 5 -10.1676 0.1711 29 1 6 8.5040 0.1970 29 1 7 -3.0351 -0.0876 29 1 8 6.1778 -0.3862 29 1 9 3.3785 0.5386 29 1 10 4.9859 0.7059 29 1 11 6.4366 -0.2725 29 3 0 -7.6639 -0.9928 29 3 1 5.2384 -0.8903 29 3 2 14.8598 1.3278 29 3 3 15.7713 -0.3756 29 3 4 -3.0024 -0.1956 29 3 5 6.0026 -0.3671 29 3 6 0.1034 0.0549 29 3 7 3.1908 0.9698 29 3 8 -3.8865 0.2775 29 3 9 2.3728 -0.2283 29 3 10 10.7509 0.4006 29 5 0 -13.1167 -0.4265 29 5 1 11.9327 0.0382 29 5 2 -7.0684 0.1360 29 5 3 5.4514 -0.7925 29 5 4 1.3091 -0.3273 29 5 5 -11.9535 0.2043 29 5 6 -1.8327 1.0111 29 5 7 -0.9348 0.0025 29 5 8 5.3774 -0.7348 29 5 9 2.4415 0.1611 29 5 10 -5.7884 -1.5405 29 7 0 -1.8052 0.0355 29 7 1 8.5029 0.6765 29 7 2 0.1887 0.2080 29 7 3 7.0161 -0.7310 29 7 4 -15.0475 0.4728 29 7 5 2.9395 0.5972 29 7 6 -3.3882 -0.7088 29 7 7 -0.3393 -0.1290 29 7 8 7.1628 0.4710 29 7 9 8.7381 -0.6628 29 9 0 -28.0588 -0.6684 29 9 1 7.3983 -0.0854 29 9 2 2.2168 0.0876 29 9 3 -3.8286 0.2030 29 9 4 -2.3280 0.4694 29 9 5 3.1059 -0.3152 29 9 6 12.6091 -0.5241 29 9 7 -12.2310 -0.1813 29 9 8 -7.2265 -0.9342 29 9 9 -0.4752 0.2078 29 11 0 -10.3096 -0.3028 29 11 1 -14.1701 0.4134 29 11 2 7.2120 0.5814 29 11 3 -0.7025 -0.2619 29 11 4 -8.8621 -0.4817 29 11 5 -18.5007 0.1680 29 11 6 0.0833 0.3632 29 11 7 13.5565 -0.7177 29 11 8 0.2325 -0.5478 29 13 0 -15.8603 -0.5151 29 13 1 -11.5308 0.1047 29 13 2 -15.3644 0.5492 29 13 3 -4.8138 0.0729 29 13 4 -6.7452 0.3342 29 13 5 19.5551 -0.0340 29 13 6 -4.5256 0.1908 29 15 0 -12.6526 0.1900 29 15 1 -5.4658 0.1183 29 15 2 1.9716 0.0732 29 15 3 0.1970 0.1608 29 15 4 -10.4445 0.1536 29 17 0 -10.0301 -0.0440 29 17 1 -14.1137 0.7547 29 17 2 -7.9424 -0.0268 30 0 0 -0.8635 -1.4957 30 0 2 5.9895 1.7034 30 0 4 5.0005 -0.1495 30 0 6 -1.1097 -0.0817 30 0 8 -13.0551 -0.6367 30 2 0 6.1337 -0.2083 30 2 1 6.2819 1.6899 30 2 2 -6.2915 0.1629 30 2 3 -6.9093 -1.0468 30 2 4 -9.9619 -0.3925 30 2 5 -6.1815 0.8639 30 2 6 -11.1293 0.0585 30 2 7 -9.5999 0.1551 30 2 8 10.0396 -0.0004 30 2 9 10.7876 -0.3473 30 4 0 -6.2379 -0.5039 30 4 1 -13.0409 -0.2400 30 4 2 -13.3107 0.7487 30 4 3 0.9178 1.2384 30 4 4 12.6703 0.1200 30 4 5 -3.4589 -0.5489 30 4 6 -13.1013 -0.1288 30 4 7 0.0829 -0.8868 30 4 8 -3.5126 -0.2632 30 4 9 -12.1391 -0.0530 30 6 0 -12.3006 -0.3611 30 6 1 1.3855 -0.2764 30 6 2 -6.2139 0.3046 30 6 3 -0.2047 0.0424 30 6 4 -17.1599 0.0133 30 6 5 -0.1065 -0.3406 30 6 6 -4.1831 -0.0522 30 6 7 8.8899 -0.2983 30 6 8 1.2824 0.2451 30 8 0 4.5457 0.1162 30 8 1 0.6488 -0.5717 30 8 2 15.7637 0.3862 30 8 3 0.2570 0.3866 30 8 4 22.7257 -0.4443 30 8 5 2.7834 0.3571 30 8 6 8.3685 -0.1552 30 8 7 5.5554 -1.0243 30 8 8 -11.9145 1.0248 30 10 0 16.9975 -0.7164 30 10 1 -0.9500 0.2546 30 10 2 1.1859 -0.0381 30 10 3 -10.2558 -0.6559 30 10 4 1.3910 0.2385 30 10 5 5.6183 0.2196 30 10 6 5.8925 -0.6080 30 10 7 15.8171 -0.4979 30 12 0 -3.7652 -0.1660 30 12 1 -11.5182 -0.4177 30 12 2 1.0055 -0.4908 30 12 3 -10.3257 -0.1665 30 12 4 1.3893 -0.3015 30 12 5 -2.4313 0.1217 30 14 0 -7.0902 0.2996 30 14 1 7.8699 -0.0679 30 14 2 11.5085 -0.0218 30 14 3 -9.0108 -0.0101 30 14 4 -9.4069 -0.0378 30 16 0 -4.1169 -0.2798 30 16 1 4.3143 0.2097 31 1 0 12.4799 0.7513 31 1 1 0.2723 -1.6241 31 1 2 8.6496 -2.2255 31 1 3 -21.3287 0.9300 31 1 4 -2.1188 2.2997 31 1 5 -4.9094 -0.0883 31 1 6 -11.8095 -0.4490 31 1 7 -12.0318 -1.3612 31 1 8 8.5333 -0.4702 31 3 0 -0.2709 -0.7340 31 3 1 1.5440 -0.9670 31 3 2 9.2019 0.8125 31 3 3 6.4701 -0.1249 31 3 4 -9.1857 -0.3801 31 3 5 3.0741 0.2425 31 3 6 -1.7665 -0.6398 31 3 7 0.0663 0.4077 31 5 0 -2.0507 -0.5611 31 5 1 8.1455 -0.1666 31 5 2 -9.3228 -0.3714 31 5 3 -9.9028 -0.4436 31 5 4 -10.1080 0.4556 31 5 5 -6.4256 0.5613 31 5 6 -2.5011 0.4246 31 5 7 0.9903 -0.3421 31 7 0 14.1491 -0.1203 31 7 1 3.6754 0.2607 31 7 2 -1.6912 0.2437 31 7 3 4.2695 0.0253 31 7 4 17.1294 -0.5529 31 7 5 1.7922 0.5948 31 7 6 -8.2103 0.2377 31 9 0 8.9172 -0.0643 31 9 1 1.9225 0.0258 31 9 2 -9.7676 -0.1665 31 9 3 -17.1042 0.5578 31 9 4 6.9873 0.1912 31 9 5 1.5359 0.3130 31 11 0 -5.5740 0.2725 31 11 1 0.3613 0.0325 31 11 2 0.3820 -0.3864 31 11 3 15.6510 -0.1435 31 11 4 22.2874 -0.4637 31 13 0 -2.0330 -0.6140 31 13 1 1.4740 0.4215 31 13 2 -5.3402 0.2258 31 13 3 -15.8964 0.0959 31 15 0 -6.7914 0.6302 31 15 1 1.2484 0.5779 32 0 0 4.3058 0.0396 32 0 2 23.7439 0.7087 32 0 4 -2.6452 -0.1411 32 0 6 -16.7027 -0.7029 32 2 0 -26.2241 0.7338 32 2 1 -6.5798 1.4412 32 2 2 -5.6336 0.4573 32 2 3 -4.3384 -1.7705 32 2 4 0.7128 -0.7882 32 2 5 -15.5523 2.0573 32 2 6 2.7378 0.8332 32 4 0 0.7247 0.5469 32 4 1 -9.7530 0.2837 32 4 2 -4.4752 -0.6194 32 4 3 -4.5376 0.3908 32 4 4 4.7256 0.1956 32 4 5 1.2051 0.8072 32 4 6 9.6261 -0.6199 32 6 0 -13.3863 -0.0312 32 6 1 17.6661 -0.0143 32 6 2 3.2336 0.5638 32 6 3 1.8482 0.1942 32 6 4 -8.8213 0.3037 32 6 5 13.8611 -0.1914 32 8 0 -2.7656 0.2831 32 8 1 6.0739 0.0967 32 8 2 -6.4794 -0.3235 32 8 3 11.3606 0.7776 32 8 4 13.0864 -0.2458 32 10 0 -6.5330 -0.0883 32 10 1 -3.6283 0.0190 32 10 2 2.4854 0.2658 32 10 3 5.4737 -0.3861 32 12 0 -5.8643 0.4190 32 12 1 -7.9014 -0.0402 32 12 2 -9.5353 -0.3753 32 14 0 3.8657 0.4292 33 1 0 16.6772 -0.6056 33 1 1 3.2120 -0.4614 33 1 2 -12.9158 -1.7358 33 1 3 -15.6572 1.1731 33 1 4 -1.6499 2.3150 33 3 0 -0.9316 0.7261 33 3 1 -25.7179 -0.8330 33 3 2 -9.0915 0.9626 33 3 3 -12.9697 0.5785 33 3 4 -8.7409 -1.7090 33 5 0 -9.8020 0.0990 33 5 1 3.6728 -0.3524 33 5 2 -7.2392 0.0450 33 5 3 5.1197 0.0465 33 5 4 -7.4670 0.3272 33 7 0 10.8792 1.0477 33 7 1 -20.1289 -0.5728 33 7 2 2.9531 0.2668 33 7 3 -2.4788 -0.4103 33 9 0 0.6442 0.2755 33 9 1 0.1121 -0.3723 33 9 2 1.3282 0.0893 33 11 0 10.8237 0.2135 33 11 1 -28.2951 -0.8818 34 0 0 25.6209 -0.5205 34 0 2 6.1548 0.8789 34 2 0 10.9521 0.3990 34 2 1 -9.4972 -0.1778 34 2 2 -8.5027 -0.1428 34 4 0 6.2768 -0.1048 34 4 1 -4.7057 -0.3340 34 4 2 2.0753 -0.3560 34 6 0 5.1292 -0.3500 34 6 1 15.3231 -0.4833 34 8 0 4.4933 -0.3827 35 1 0 -2.5790 -1.3774 35 3 0 -10.8283 0.6062 35 5 0 -18.5482 -1.2158 0 0 0 0.0 0.0 ; _shelx_fab_checksum 49431 _olex2_submission_special_instructions 'No special instructions were received' ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-3 _audit_block_doi 10.5517/ccdc.csd.cc2bznyy _database_code_depnum_ccdc_archive 'CCDC 2174431' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2022-05-23 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; # start Validation Reply Form _vrf_THETM01_Ti16L4-3 ; PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5558 RESPONSE: A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data parameter ratio that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this. ; _vrf_PLAT934_Ti16L4-3 ; PROBLEM:Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check RESPONSE: The two diffraction points are weak. ; # end Validation Reply Form _audit_creation_date 2022-04-21 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '0.25(C384 H472 Cl4 O64 Ti16)' _chemical_formula_sum 'C96 H118 Cl O16 Ti4' _chemical_formula_weight 1754.95 _chemical_absolute_configuration . _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system tetragonal _space_group_IT_number 97 _space_group_name_H-M_alt 'I 4 2 2' _space_group_name_Hall 'I 4 2' loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x, -y, -z' 'y, x, -z' '-x, y, -z' '-y, -x, -z' 'x+1/2, y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'y+1/2, x+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' _cell_length_a 38.021(13) _cell_length_b 38.021(13) _cell_length_c 19.702(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 28481(20) _cell_formula_units_Z 8 _cell_measurement_reflns_used 9493 _cell_measurement_temperature 297 _cell_measurement_theta_max 46.712 _cell_measurement_theta_min 2.856 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 1.580 _exptl_absorpt_correction_T_max 0.7495 _exptl_absorpt_correction_T_min 0.5596 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1522 before and 0.0789 after correction. The Ratio of minimum to maximum transmission is 0.7466. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 0.819 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 7416 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1087 _diffrn_reflns_av_unetI/netI 0.0612 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 72899 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 48.388 _diffrn_reflns_theta_max 48.388 _diffrn_reflns_theta_min 2.860 _diffrn_ambient_temperature 297 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean ? _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34138 _diffrn_source ? _diffrn_source_current 2.86 _diffrn_source_power 0.1997996 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 69.86 _diffrn_special_details ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.829 _reflns_Friedel_fraction_full 0.996 _reflns_Friedel_fraction_max 0.996 _reflns_number_gt 7396 _reflns_number_total 10333 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. Completness statistics refer to single and composite reflections containing twin component 1 only. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _refine_diff_density_max 0.503 _refine_diff_density_min -0.384 _refine_diff_density_rms 0.050 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.408(14) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.994 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 644 _refine_ls_number_reflns 10333 _refine_ls_number_restraints 317 _refine_ls_R_factor_all 0.0860 _refine_ls_R_factor_gt 0.0591 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1227P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1627 _refine_ls_wR_factor_ref 0.1802 _refine_special_details ; Refined as a 2-component inversion twin. ; _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.592(14) 0.408(14) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 3. Restrained distances C11-C21 2.5 with sigma of 0.02 C39A-C24A 2.5 with sigma of 0.02 C27-C19A 1.5 with sigma of 0.02 C43A-C11A 2.5 with sigma of 0.02 C5-C21A 1.5 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints Uanis(C24) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C11A) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C46) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C39A) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 5. Rigid body (RIGU) restrains C7, C46, C46A, C47, C47A, C48, C48A, C49, C50 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C5, C11, C11A, C21, C21A, C28, C43, C43A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C19, C19A, C24, C24A, C27, C39, C39A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C19, C19A, C24, C24A, C27, C36, C39, C39A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Sof(C11A)=Sof(H11d)=Sof(H11e)=Sof(H11f)=Sof(C21A)=Sof(H21d)=Sof(H21e)= Sof(H21f)=Sof(C43A)=Sof(H43d)=Sof(H43e)=Sof(H43f)=1-FVAR(1) Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=Sof(C21)=Sof(H21a)=Sof(H21b)=Sof(H21c)= Sof(C43)=Sof(H43a)=Sof(H43b)=Sof(H43c)=FVAR(1) Sof(C19A)=Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(C24A)=Sof(H24d)=Sof(H24e)= Sof(H24f)=Sof(C39A)=Sof(H39d)=Sof(H39e)=Sof(H39f)=1-FVAR(2) Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(C24)=Sof(H24a)=Sof(H24b)=Sof(H24c)= Sof(C39)=Sof(H39a)=Sof(H39b)=Sof(H39c)=FVAR(2) Fixed Sof: C46(0.5) C46A(0.5) C47(0.5) H47a(0.5) H47b(0.5) H47c(0.5) C47A(0.5) H47d(0.5) H47e(0.5) H47f(0.5) C48(0.5) H48a(0.5) H48b(0.5) H48c(0.5) C48A(0.5) H48d(0.5) H48e(0.5) H48f(0.5) C49(0.5) H49a(0.5) H49b(0.5) H49c(0.5) C50(0.5) H50a(0.5) H50b(0.5) H50c(0.5) 7.a Riding coordinates: C21(H21a,H21b,H21c) 7.b Ternary CH refined with riding coordinates: C9(H9) 7.c Secondary CH2 refined with riding coordinates: C3(H3a,H3b), C8(H8a,H8b), C13(H13a,H13b), C44(H44a,H44b) 7.d Aromatic/amide H refined with riding coordinates: C15(H15), C20(H20), C23(H23), C25(H25), C31(H31), C32(H32), C34(H34), C38(H38) 7.e Idealised Me refined as rotating group: C2(H2a,H2b,H2c), C11(H11a,H11b,H11c), C11A(H11d,H11e,H11f), C19(H19a,H19b, H19c), C19A(H19d,H19e,H19f), C21A(H21d,H21e,H21f), C24(H24a,H24b,H24c), C24A(H24d,H24e,H24f), C33(H33a,H33b,H33c), C35(H35a,H35b,H35c), C37(H37a,H37b, H37c), C39(H39a,H39b,H39c), C39A(H39d,H39e,H39f), C41(H41a,H41b,H41c), C43(H43a,H43b,H43c), C43A(H43d,H43e,H43f), C47(H47a,H47b,H47c), C47A(H47d,H47e, H47f), C48(H48a,H48b,H48c), C48A(H48d,H48e,H48f), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti 0.42336(3) 0.67433(3) 0.54499(6) 0.0521(3) Uani 1 1 d . . . . . Ti3 Ti 0.51794(3) 0.68207(4) 0.56883(6) 0.0633(4) Uani 1 1 d . . . . . Cl1 Cl 0.500000 0.73974(12) 0.500000 0.1525(17) Uani 1 2 d S T P . . O1 O 0.41932(11) 0.62124(10) 0.51660(19) 0.0516(10) Uani 1 1 d . . . . . O2 O 0.47160(10) 0.67089(10) 0.53286(19) 0.0509(10) Uani 1 1 d . . . . . O3 O 0.52216(12) 0.64317(15) 0.6188(3) 0.0810(15) Uani 1 1 d . . . . . O4 O 0.37042(11) 0.67014(11) 0.5163(2) 0.0548(10) Uani 1 1 d . . . . . O5 O 0.41505(11) 0.71937(11) 0.5674(2) 0.0606(11) Uani 1 1 d . . . . . O6 O 0.41589(11) 0.65798(12) 0.6317(2) 0.0580(11) Uani 1 1 d . . . . . O7 O 0.51259(15) 0.71101(16) 0.6402(3) 0.1029(19) Uani 1 1 d . . . . . O8 O 0.56942(11) 0.68999(12) 0.5551(2) 0.0616(11) Uani 1 1 d . . . . . C1 C 0.38871(16) 0.61129(16) 0.500000 0.052(2) Uani 1 2 d S T P . . C2 C 0.5321(3) 0.7346(4) 0.7448(6) 0.136(4) Uani 1 1 d . . . . . H2A H 0.517642 0.719910 0.773114 0.203 Uiso 1 1 calc R U . . . H2B H 0.536498 0.756461 0.767499 0.203 Uiso 1 1 calc R U . . . H2C H 0.553987 0.722884 0.735979 0.203 Uiso 1 1 calc R U . . . C3 C 0.5938(2) 0.6417(2) 0.6554(4) 0.079(2) Uani 1 1 d . . . . . H3A H 0.586153 0.634832 0.610366 0.095 Uiso 1 1 calc R U . . . H3B H 0.614338 0.627642 0.666500 0.095 Uiso 1 1 calc R U . . . C4 C 0.35980(15) 0.64020(15) 0.500000 0.049(2) Uani 1 2 d S T P . . C5 C 0.3004(3) 0.8151(3) 0.5756(6) 0.117(3) Uani 1 1 d D . . . . C6 C 0.44524(18) 0.66051(18) 0.7367(3) 0.0605(18) Uani 1 1 d . . . . . C7 C 0.6368(3) 0.7284(4) 0.7059(5) 0.122(4) Uani 1 1 d . . . . . C8 C 0.46588(17) 0.62841(19) 0.7147(3) 0.0600(17) Uani 1 1 d . . . . . H8A H 0.454827 0.607770 0.734208 0.072 Uiso 1 1 calc R U . . . H8B H 0.464072 0.626365 0.665719 0.072 Uiso 1 1 calc R U . . . C9 C 0.5132(4) 0.7415(3) 0.6781(7) 0.134(4) Uani 1 1 d . U . . . H9 H 0.528153 0.758009 0.652993 0.161 Uiso 1 1 calc R U . . . C10 C 0.36348(19) 0.7399(2) 0.6247(4) 0.0682(19) Uani 1 1 d . . . . . C11 C 0.2689(7) 0.7960(7) 0.5869(15) 0.115(8) Uani 0.424(19) 1 d D U P A 1 H11A H 0.272843 0.778428 0.621091 0.173 Uiso 0.424(19) 1 calc R U P A 1 H11B H 0.261766 0.784757 0.545426 0.173 Uiso 0.424(19) 1 calc R U P A 1 H11C H 0.250744 0.811753 0.601682 0.173 Uiso 0.424(19) 1 calc R U P A 1 C11A C 0.2765(6) 0.8049(6) 0.5197(14) 0.158(9) Uani 0.576(19) 1 d D U P A 2 H11D H 0.263861 0.784015 0.532138 0.237 Uiso 0.576(19) 1 calc R U P A 2 H11E H 0.289957 0.800479 0.479360 0.237 Uiso 0.576(19) 1 calc R U P A 2 H11F H 0.260093 0.823619 0.511232 0.237 Uiso 0.576(19) 1 calc R U P A 2 C12 C 0.5313(2) 0.63633(19) 0.6874(4) 0.0657(19) Uani 1 1 d . . . . . C13 C 0.4067(2) 0.7630(2) 0.4561(5) 0.094(3) Uani 1 1 d . . . . . H13A H 0.429677 0.755958 0.472634 0.113 Uiso 1 1 calc R U . . . H13B H 0.409129 0.786389 0.436964 0.113 Uiso 1 1 calc R U . . . C14 C 0.39705(19) 0.7007(2) 0.7138(3) 0.0662(19) Uani 1 1 d . . . . . C15 C 0.6264(3) 0.6931(3) 0.7030(4) 0.102(3) Uani 1 1 d . . . . . H15 H 0.634590 0.677729 0.736205 0.123 Uiso 1 1 calc R U . . . C16 C 0.38759(19) 0.74177(18) 0.5694(4) 0.068(2) Uani 1 1 d . . . . . C17 C 0.6039(2) 0.7380(3) 0.6006(4) 0.092(3) Uani 1 1 d . . . . . C18 C 0.56534(18) 0.6330(2) 0.7046(3) 0.0619(18) Uani 1 1 d . . . . . C19 C 0.5420(4) 0.6300(6) 0.9377(6) 0.138(6) Uani 0.816(17) 1 d . U P B 1 H19A H 0.516908 0.627635 0.933836 0.207 Uiso 0.816(17) 1 calc R U P B 1 H19B H 0.548612 0.653746 0.926836 0.207 Uiso 0.816(17) 1 calc R U P B 1 H19C H 0.549074 0.624696 0.983294 0.207 Uiso 0.816(17) 1 calc R U P B 1 C19A C 0.5316(11) 0.6029(16) 0.940(2) 0.080(12) Uani 0.184(17) 1 d D U P B 2 H19D H 0.515943 0.584146 0.928015 0.121 Uiso 0.184(17) 1 calc R U P B 2 H19E H 0.518797 0.624613 0.942241 0.121 Uiso 0.184(17) 1 calc R U P B 2 H19F H 0.541724 0.598046 0.984018 0.121 Uiso 0.184(17) 1 calc R U P B 2 C20 C 0.3369(2) 0.7644(2) 0.6233(4) 0.082(2) Uani 1 1 d . U . . . H20 H 0.321069 0.764104 0.659234 0.099 Uiso 1 1 calc R U . . . C21 C 0.3133(10) 0.8385(9) 0.627(2) 0.197(14) Uani 0.424(19) 1 d D U P A 1 H21A H 0.319500 0.825332 0.666446 0.295 Uiso 0.424(19) 1 d R U P A 1 H21B H 0.295140 0.855072 0.637686 0.295 Uiso 0.424(19) 1 d R U P A 1 H21C H 0.333610 0.850872 0.610236 0.295 Uiso 0.424(19) 1 d R U P A 1 C21A C 0.2783(6) 0.8112(6) 0.6365(13) 0.134(8) Uani 0.576(19) 1 d D U P A 2 H21D H 0.292021 0.816017 0.676260 0.201 Uiso 0.576(19) 1 calc R U P A 2 H21E H 0.269322 0.787638 0.638671 0.201 Uiso 0.576(19) 1 calc R U P A 2 H21F H 0.258975 0.827481 0.634132 0.201 Uiso 0.576(19) 1 calc R U P A 2 C22 C 0.41971(17) 0.67344(19) 0.6937(3) 0.0592(17) Uani 1 1 d . . . . . C23 C 0.5740(2) 0.6225(2) 0.7687(4) 0.085(2) Uani 1 1 d . . . . . H23 H 0.597625 0.620450 0.779924 0.103 Uiso 1 1 calc R U . . . C24 C 0.5420(6) 0.5717(6) 0.9044(10) 0.183(8) Uani 0.816(17) 1 d . U P B 1 H24A H 0.517090 0.575209 0.908094 0.274 Uiso 0.816(17) 1 calc R U P B 1 H24B H 0.550894 0.562245 0.946169 0.274 Uiso 0.816(17) 1 calc R U P B 1 H24C H 0.546855 0.555646 0.868013 0.274 Uiso 0.816(17) 1 calc R U P B 1 C24A C 0.5822(15) 0.5726(14) 0.889(3) 0.080(12) Uani 0.184(17) 1 d D U P B 2 H24D H 0.584458 0.563360 0.933917 0.120 Uiso 0.184(17) 1 calc R U P B 2 H24E H 0.605015 0.578435 0.871378 0.120 Uiso 0.184(17) 1 calc R U P B 2 H24F H 0.571406 0.555280 0.860067 0.120 Uiso 0.184(17) 1 calc R U P B 2 C25 C 0.4024(2) 0.7145(2) 0.7785(4) 0.076(2) Uani 1 1 d . . . . . H25 H 0.387075 0.731825 0.793988 0.091 Uiso 1 1 calc R U . . . C26 C 0.5043(2) 0.62801(19) 0.7336(3) 0.0638(18) Uani 1 1 d . . . . . C27 C 0.5593(3) 0.6056(4) 0.8904(4) 0.120(3) Uani 1 1 d D . . . . C28 C 0.3316(2) 0.7893(2) 0.5739(5) 0.091(2) Uani 1 1 d . . . . . C29 C 0.4341(3) 0.7216(4) 0.8902(4) 0.120(4) Uani 1 1 d . . . . . C30 C 0.38288(19) 0.76512(19) 0.5139(4) 0.072(2) Uani 1 1 d . . . . . C31 C 0.6265(3) 0.7494(3) 0.6535(5) 0.107(3) Uani 1 1 d . . . . . H31 H 0.634682 0.772455 0.652301 0.129 Uiso 1 1 calc R U . . . C32 C 0.44998(19) 0.6768(2) 0.7981(3) 0.0665(19) Uani 1 1 d . . . . . H32 H 0.468219 0.669122 0.825807 0.080 Uiso 1 1 calc R U . . . C33 C 0.4018(3) 0.7142(3) 0.9335(4) 0.126(4) Uani 1 1 d . . . . . H33A H 0.383239 0.729970 0.920745 0.188 Uiso 1 1 calc R U . . . H33B H 0.407524 0.717671 0.980509 0.188 Uiso 1 1 calc R U . . . H33C H 0.394346 0.690377 0.926563 0.188 Uiso 1 1 calc R U . . . C34 C 0.5149(2) 0.6176(2) 0.7976(4) 0.079(2) Uani 1 1 d . . . . . H34 H 0.497425 0.612209 0.829045 0.095 Uiso 1 1 calc R U . . . C35 C 0.4655(3) 0.7053(3) 0.9299(5) 0.142(5) Uani 1 1 d . U . . . H35A H 0.462203 0.680358 0.933798 0.214 Uiso 1 1 calc R U . . . H35B H 0.466698 0.715546 0.974354 0.214 Uiso 1 1 calc R U . . . H35C H 0.487008 0.709964 0.905951 0.214 Uiso 1 1 calc R U . . . C36 C 0.5490(2) 0.6147(3) 0.8180(4) 0.088(3) Uani 1 1 d . . . . . C37 C 0.4390(3) 0.7624(3) 0.8810(6) 0.123(4) Uani 1 1 d . . . . . H37A H 0.459918 0.766811 0.855011 0.185 Uiso 1 1 calc R U . . . H37B H 0.441106 0.773314 0.924695 0.185 Uiso 1 1 calc R U . . . H37C H 0.419018 0.771857 0.857565 0.185 Uiso 1 1 calc R U . . . C38 C 0.3551(3) 0.7882(2) 0.5190(5) 0.103(3) Uani 1 1 d . . . . . H38 H 0.351771 0.804165 0.483842 0.124 Uiso 1 1 calc R U . . . C39 C 0.5953(5) 0.5901(7) 0.8942(10) 0.162(8) Uani 0.816(17) 1 d . U P B 1 H39A H 0.597773 0.577268 0.935864 0.244 Uiso 0.816(17) 1 calc R U P B 1 H39B H 0.612486 0.608622 0.892690 0.244 Uiso 0.816(17) 1 calc R U P B 1 H39C H 0.598840 0.574533 0.856496 0.244 Uiso 0.816(17) 1 calc R U P B 1 C39A C 0.5862(19) 0.6361(14) 0.917(3) 0.144(17) Uani 0.184(17) 1 d D U P B 2 H39D H 0.583847 0.638968 0.964878 0.217 Uiso 0.184(17) 1 calc R U P B 2 H39E H 0.580788 0.657954 0.894494 0.217 Uiso 0.184(17) 1 calc R U P B 2 H39F H 0.609965 0.629449 0.906113 0.217 Uiso 0.184(17) 1 calc R U P B 2 C40 C 0.60484(18) 0.6802(3) 0.6532(4) 0.074(2) Uani 1 1 d . . . . . C41 C 0.4795(4) 0.7580(3) 0.6827(7) 0.145(5) Uani 1 1 d . . . . . H41A H 0.479421 0.779133 0.656224 0.218 Uiso 1 1 calc R U . . . H41B H 0.474544 0.763561 0.729297 0.218 Uiso 1 1 calc R U . . . H41C H 0.461798 0.742193 0.665848 0.218 Uiso 1 1 calc R U . . . C42 C 0.4293(2) 0.7038(2) 0.8207(4) 0.082(2) Uani 1 1 d . . . . . C43 C 0.3012(8) 0.8399(8) 0.5159(18) 0.120(9) Uani 0.424(19) 1 d . U P A 1 H43A H 0.324254 0.849941 0.511684 0.179 Uiso 0.424(19) 1 calc R U P A 1 H43B H 0.284313 0.858374 0.522871 0.179 Uiso 0.424(19) 1 calc R U P A 1 H43C H 0.295447 0.827271 0.475260 0.179 Uiso 0.424(19) 1 calc R U P A 1 C43A C 0.3147(8) 0.8516(7) 0.5484(18) 0.178(11) Uani 0.576(19) 1 d D U P A 2 H43D H 0.299217 0.870099 0.562485 0.267 Uiso 0.576(19) 1 calc R U P A 2 H43E H 0.315854 0.850973 0.499731 0.267 Uiso 0.576(19) 1 calc R U P A 2 H43F H 0.337815 0.855745 0.566442 0.267 Uiso 0.576(19) 1 calc R U P A 2 C44 C 0.36419(18) 0.7108(2) 0.6740(4) 0.069(2) Uani 1 1 d . . . . . H44A H 0.356772 0.689826 0.649764 0.083 Uiso 1 1 calc R U . . . H44B H 0.346034 0.715718 0.707241 0.083 Uiso 1 1 calc R U . . . C45 C 0.5923(2) 0.7026(2) 0.6034(4) 0.078(2) Uani 1 1 d . . . . . C46 C 0.6659(8) 0.7349(7) 0.7588(13) 0.097(5) Uani 0.5 1 d . U P C 1 C46A C 0.6496(8) 0.7503(8) 0.7679(15) 0.105(6) Uani 0.5 1 d . U P C 2 C47 C 0.6733(5) 0.7071(6) 0.8157(11) 0.107(6) Uani 0.5 1 d . U P C 1 H47A H 0.651459 0.700110 0.836144 0.161 Uiso 0.5 1 calc R U P C 1 H47B H 0.688278 0.717298 0.849655 0.161 Uiso 0.5 1 calc R U P C 1 H47C H 0.684625 0.686927 0.796302 0.161 Uiso 0.5 1 calc R U P C 1 C47A C 0.6609(6) 0.7900(6) 0.7543(13) 0.109(6) Uani 0.5 1 d . U P C 2 H47D H 0.663067 0.793827 0.706306 0.164 Uiso 0.5 1 calc R U P C 2 H47E H 0.683099 0.794515 0.775840 0.164 Uiso 0.5 1 calc R U P C 2 H47F H 0.643406 0.805538 0.772495 0.164 Uiso 0.5 1 calc R U P C 2 C48 C 0.7024(4) 0.7434(4) 0.7262(10) 0.084(4) Uani 0.5 1 d . U P C 1 H48A H 0.712700 0.722126 0.708963 0.126 Uiso 0.5 1 calc R U P C 1 H48B H 0.717603 0.753457 0.759816 0.126 Uiso 0.5 1 calc R U P C 1 H48C H 0.699247 0.759791 0.689622 0.126 Uiso 0.5 1 calc R U P C 1 C48A C 0.6291(7) 0.7472(7) 0.8336(12) 0.131(7) Uani 0.5 1 d . U P C 2 H48D H 0.610806 0.764578 0.834305 0.196 Uiso 0.5 1 calc R U P C 2 H48E H 0.644697 0.750974 0.871245 0.196 Uiso 0.5 1 calc R U P C 2 H48F H 0.618951 0.724179 0.836763 0.196 Uiso 0.5 1 calc R U P C 2 C49 C 0.6846(7) 0.7299(7) 0.7786(13) 0.109(7) Uani 0.5 1 d . U P C 2 H49A H 0.679653 0.707005 0.796520 0.163 Uiso 0.5 1 calc R U P C 2 H49B H 0.699235 0.742628 0.809829 0.163 Uiso 0.5 1 calc R U P C 2 H49C H 0.696575 0.727648 0.735875 0.163 Uiso 0.5 1 calc R U P C 2 C50 C 0.6524(7) 0.7670(9) 0.7915(14) 0.123(8) Uani 0.5 1 d . U P C 1 H50A H 0.637720 0.779530 0.760074 0.184 Uiso 0.5 1 calc R U P C 1 H50B H 0.671723 0.781636 0.804894 0.184 Uiso 0.5 1 calc R U P C 1 H50C H 0.638857 0.760665 0.830792 0.184 Uiso 0.5 1 calc R U P C 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti1 0.0531(6) 0.0585(7) 0.0448(6) -0.0032(5) -0.0006(5) 0.0072(5) Ti3 0.0557(7) 0.0904(9) 0.0437(6) 0.0055(6) -0.0044(6) -0.0056(6) Cl1 0.167(4) 0.121(3) 0.170(4) 0.000 0.038(3) 0.000 O1 0.051(2) 0.061(3) 0.044(2) -0.002(2) -0.005(2) 0.0111(19) O2 0.051(2) 0.058(2) 0.044(2) -0.0005(19) -0.0008(18) 0.0073(19) O3 0.061(3) 0.110(4) 0.073(3) 0.031(3) -0.004(3) -0.005(3) O4 0.060(3) 0.056(3) 0.049(2) -0.005(2) -0.004(2) 0.010(2) O5 0.063(3) 0.066(3) 0.053(3) -0.005(2) -0.002(2) 0.013(2) O6 0.059(3) 0.069(3) 0.046(3) -0.005(2) -0.005(2) 0.004(2) O7 0.096(4) 0.093(4) 0.119(5) -0.051(4) 0.000(4) -0.009(3) O8 0.062(3) 0.078(3) 0.045(2) -0.010(2) -0.003(2) -0.009(2) C1 0.063(4) 0.063(4) 0.030(5) 0.005(3) 0.005(3) 0.013(5) C2 0.129(9) 0.168(11) 0.110(8) -0.050(8) 0.015(7) -0.032(8) C3 0.067(5) 0.125(7) 0.045(4) -0.007(4) -0.024(4) 0.013(5) C4 0.057(3) 0.057(3) 0.034(5) 0.006(3) 0.006(3) 0.017(5) C5 0.127(7) 0.090(6) 0.132(8) -0.003(5) 0.004(6) 0.051(5) C6 0.065(4) 0.071(4) 0.046(4) -0.004(3) 0.006(3) 0.004(3) C7 0.123(8) 0.179(11) 0.064(6) -0.016(7) -0.015(5) -0.076(8) C8 0.058(4) 0.074(5) 0.048(4) 0.001(3) 0.002(3) 0.020(3) C9 0.141(9) 0.131(8) 0.129(8) -0.038(7) -0.001(7) 0.012(7) C10 0.066(4) 0.078(5) 0.061(5) -0.015(4) 0.002(4) 0.013(4) C11 0.105(11) 0.140(16) 0.100(18) 0.005(13) 0.020(13) 0.068(9) C11A 0.128(14) 0.181(18) 0.165(15) 0.029(14) -0.015(12) 0.048(12) C12 0.074(5) 0.070(5) 0.052(4) 0.010(3) -0.020(4) 0.005(4) C13 0.119(7) 0.081(5) 0.081(6) 0.027(5) -0.017(6) 0.017(5) C14 0.070(5) 0.076(5) 0.053(4) -0.013(4) 0.003(4) 0.022(4) C15 0.094(6) 0.153(10) 0.060(5) -0.016(6) -0.002(5) -0.021(6) C16 0.074(5) 0.058(4) 0.073(5) -0.010(4) -0.011(4) 0.017(4) C17 0.097(6) 0.115(7) 0.065(5) -0.029(5) 0.004(5) -0.030(5) C18 0.059(4) 0.090(5) 0.037(4) -0.014(3) -0.005(3) 0.022(4) C19 0.121(10) 0.235(15) 0.058(7) -0.001(9) 0.001(7) 0.033(11) C19A 0.106(19) 0.10(2) 0.036(16) 0.004(17) 0.003(14) 0.030(16) C20 0.075(5) 0.091(5) 0.080(5) -0.007(5) 0.002(4) 0.022(4) C21 0.21(2) 0.17(2) 0.21(2) -0.060(17) -0.061(19) 0.082(16) C21A 0.105(13) 0.119(15) 0.179(14) 0.024(12) 0.018(11) 0.073(11) C22 0.053(4) 0.083(5) 0.041(4) -0.004(3) -0.002(3) -0.006(3) C23 0.076(5) 0.128(7) 0.053(5) -0.014(5) 0.000(4) 0.034(5) C24 0.188(14) 0.206(13) 0.155(14) 0.065(12) -0.037(12) 0.034(11) C24A 0.08(2) 0.131(18) 0.025(18) 0.015(16) 0.007(16) 0.001(15) C25 0.071(5) 0.096(6) 0.061(5) -0.018(4) 0.000(4) 0.031(4) C26 0.078(5) 0.072(5) 0.041(4) 0.003(3) 0.000(4) 0.010(4) C27 0.110(7) 0.194(10) 0.057(5) 0.030(6) 0.013(5) 0.044(6) C28 0.095(6) 0.088(6) 0.089(6) -0.003(5) 0.007(5) 0.027(5) C29 0.107(7) 0.194(12) 0.061(5) -0.055(7) -0.030(5) 0.057(7) C30 0.061(4) 0.069(5) 0.087(6) 0.012(4) 0.011(4) 0.012(4) C31 0.117(8) 0.134(8) 0.071(6) -0.027(6) 0.004(6) -0.060(6) C32 0.064(4) 0.090(5) 0.046(4) 0.000(4) 0.002(3) 0.015(4) C33 0.115(8) 0.204(12) 0.057(5) -0.014(6) 0.025(5) 0.031(7) C34 0.082(6) 0.105(6) 0.051(4) 0.007(4) 0.011(4) 0.037(5) C35 0.164(10) 0.174(10) 0.089(7) -0.055(7) -0.056(7) 0.080(8) C36 0.077(6) 0.151(8) 0.037(4) 0.007(4) 0.000(4) 0.027(5) C37 0.124(9) 0.125(9) 0.120(8) -0.055(7) -0.015(7) 0.011(7) C38 0.126(8) 0.085(6) 0.099(7) -0.001(5) -0.003(6) 0.036(6) C39 0.135(11) 0.25(2) 0.101(11) 0.033(14) -0.022(10) 0.054(11) C39A 0.14(3) 0.16(2) 0.12(3) 0.02(2) -0.02(2) 0.011(19) C40 0.057(4) 0.127(7) 0.038(4) -0.014(5) -0.010(3) -0.011(4) C41 0.153(11) 0.136(10) 0.147(11) -0.061(8) 0.009(9) 0.022(8) C42 0.081(5) 0.120(7) 0.045(4) -0.015(4) 0.000(4) 0.031(5) C43 0.105(17) 0.086(15) 0.168(17) 0.004(12) -0.019(14) 0.033(12) C43A 0.20(2) 0.127(13) 0.21(2) 0.022(16) 0.037(18) 0.026(12) C44 0.062(4) 0.094(5) 0.051(4) -0.008(4) -0.004(3) 0.013(4) C45 0.072(5) 0.107(6) 0.056(5) -0.027(4) 0.001(4) -0.037(5) C46 0.085(9) 0.109(11) 0.098(10) -0.014(8) -0.015(8) -0.003(9) C46A 0.107(11) 0.105(10) 0.103(10) -0.027(9) -0.007(9) -0.006(9) C47 0.089(12) 0.143(13) 0.090(12) -0.015(10) -0.026(9) -0.029(10) C47A 0.121(14) 0.101(10) 0.106(14) -0.036(10) -0.031(11) 0.004(10) C48 0.083(9) 0.081(10) 0.088(11) -0.009(8) -0.023(8) -0.005(8) C48A 0.118(14) 0.161(17) 0.113(12) -0.034(12) 0.009(11) -0.015(13) C49 0.113(13) 0.122(14) 0.091(15) -0.033(12) -0.031(12) 0.006(12) C50 0.120(16) 0.143(15) 0.105(16) -0.045(13) -0.008(12) 0.004(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 Ti3 3.1776(17) 7_656 ? Ti1 O1 2.100(4) . ? Ti1 O2 1.855(4) . ? Ti1 O4 2.097(4) . ? Ti1 O5 1.797(4) . ? Ti1 O6 1.839(4) . ? Ti1 O8 2.079(4) 7_656 ? Ti3 Ti3 3.036(2) 7_656 ? Ti3 Cl1 2.667(4) . ? Ti3 O2 1.946(4) . ? Ti3 O2 2.086(4) 7_656 ? Ti3 O3 1.784(5) . ? Ti3 O7 1.798(6) . ? Ti3 O8 1.998(4) . ? O1 C1 1.267(5) . ? O3 C12 1.419(8) . ? O4 C4 1.250(5) . ? O5 C16 1.348(8) . ? O6 C22 1.364(7) . ? O7 C9 1.380(12) . ? O8 C45 1.376(8) . ? C1 C4 1.554(12) . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C2 C9 1.521(16) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3 C18 1.490(11) . ? C3 C40 1.523(12) . ? C5 C11 1.42(3) . ? C5 C11A 1.48(2) . ? C5 C21 1.43(3) . ? C5 C21A 1.473(18) . ? C5 C28 1.540(13) . ? C5 C43 1.51(3) . ? C5 C43A 1.58(3) . ? C6 C8 1.515(9) . ? C6 C22 1.380(9) . ? C6 C32 1.370(10) . ? C7 C15 1.402(15) . ? C7 C31 1.363(16) . ? C7 C46 1.54(3) . ? C7 C46A 1.55(3) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 C26 1.509(10) . ? C9 H9 0.9800 . ? C9 C41 1.429(15) . ? C10 C16 1.425(10) . ? C10 C20 1.375(10) . ? C10 C44 1.474(11) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C11A H11D 0.9600 . ? C11A H11E 0.9600 . ? C11A H11F 0.9600 . ? C12 C18 1.345(10) . ? C12 C26 1.406(11) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C17 1.520(13) 7_656 ? C13 C30 1.458(12) . ? C14 C22 1.404(10) . ? C14 C25 1.395(10) . ? C14 C44 1.523(10) . ? C15 H15 0.9300 . ? C15 C40 1.370(11) . ? C16 C30 1.420(10) . ? C17 C31 1.418(12) . ? C17 C45 1.417(12) . ? C18 C23 1.366(10) . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C19 C27 1.470(19) . ? C19A H19D 0.9600 . ? C19A H19E 0.9600 . ? C19A H19F 0.9600 . ? C19A C27 1.44(3) . ? C20 H20 0.9300 . ? C20 C28 1.371(11) . ? C21 H21A 0.9601 . ? C21 H21B 0.9598 . ? C21 H21C 0.9601 . ? C21A H21D 0.9600 . ? C21A H21E 0.9600 . ? C21A H21F 0.9600 . ? C23 H23 0.9300 . ? C23 C36 1.389(11) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C24 C27 1.47(2) . ? C24A H24D 0.9600 . ? C24A H24E 0.9600 . ? C24A H24F 0.9600 . ? C24A C27 1.53(6) . ? C25 H25 0.9300 . ? C25 C42 1.377(10) . ? C26 C34 1.381(10) . ? C27 C36 1.518(11) . ? C27 C39 1.49(2) . ? C27 C39A 1.63(6) . ? C28 C38 1.404(12) . ? C29 C33 1.521(15) . ? C29 C35 1.554(13) . ? C29 C37 1.572(16) . ? C29 C42 1.539(11) . ? C30 C38 1.376(11) . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? C32 C42 1.370(10) . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 H34 0.9300 . ? C34 C36 1.364(11) . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38 0.9300 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C39A H39D 0.9600 . ? C39A H39E 0.9600 . ? C39A H39F 0.9600 . ? C40 C45 1.384(12) . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C43A H43D 0.9600 . ? C43A H43E 0.9600 . ? C43A H43F 0.9600 . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C46 C47 1.57(4) . ? C46 C48 1.56(3) . ? C46 C50 1.47(4) . ? C46A C47A 1.59(4) . ? C46A C48A 1.51(4) . ? C46A C49 1.55(3) . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C47A H47D 0.9600 . ? C47A H47E 0.9600 . ? C47A H47F 0.9600 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C48A H48D 0.9600 . ? C48A H48E 0.9600 . ? C48A H48F 0.9600 . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ti1 Ti3 87.27(12) . 7_656 ? O2 Ti1 Ti3 38.82(12) . 7_656 ? O2 Ti1 O1 88.29(17) . . ? O2 Ti1 O4 155.41(17) . . ? O2 Ti1 O8 76.54(17) . 7_656 ? O4 Ti1 Ti3 119.39(12) . 7_656 ? O4 Ti1 O1 77.58(16) . . ? O5 Ti1 Ti3 102.07(15) . 7_656 ? O5 Ti1 O1 165.64(19) . . ? O5 Ti1 O2 105.84(19) . . ? O5 Ti1 O4 88.29(19) . . ? O5 Ti1 O6 93.8(2) . . ? O5 Ti1 O8 89.09(19) . 7_656 ? O6 Ti1 Ti3 142.65(14) . 7_656 ? O6 Ti1 O1 84.90(18) . . ? O6 Ti1 O2 104.38(18) . . ? O6 Ti1 O4 94.40(18) . . ? O6 Ti1 O8 176.6(2) . 7_656 ? O8 Ti1 Ti3 37.90(12) 7_656 7_656 ? O8 Ti1 O1 91.84(17) 7_656 . ? O8 Ti1 O4 83.82(17) 7_656 . ? Ti3 Ti3 Ti1 71.65(5) 7_656 7_656 ? Cl1 Ti3 Ti1 84.08(4) . 7_656 ? Cl1 Ti3 Ti3 55.30(6) . 7_656 ? O2 Ti3 Ti1 33.86(11) 7_656 7_656 ? O2 Ti3 Ti1 111.02(12) . 7_656 ? O2 Ti3 Ti3 42.93(12) . 7_656 ? O2 Ti3 Ti3 39.44(11) 7_656 7_656 ? O2 Ti3 Cl1 76.28(13) . . ? O2 Ti3 Cl1 74.21(12) 7_656 . ? O2 Ti3 O2 77.19(18) . 7_656 ? O2 Ti3 O8 150.50(17) . . ? O3 Ti3 Ti1 104.46(18) . 7_656 ? O3 Ti3 Ti3 122.24(18) . 7_656 ? O3 Ti3 Cl1 170.16(16) . . ? O3 Ti3 O2 110.1(2) . 7_656 ? O3 Ti3 O2 95.8(2) . . ? O3 Ti3 O7 94.9(3) . . ? O3 Ti3 O8 96.4(2) . . ? O7 Ti3 Ti1 133.51(19) . 7_656 ? O7 Ti3 Ti3 130.4(2) . 7_656 ? O7 Ti3 Cl1 82.3(2) . . ? O7 Ti3 O2 153.9(3) . 7_656 ? O7 Ti3 O2 108.4(2) . . ? O7 Ti3 O8 97.1(2) . . ? O8 Ti3 Ti1 39.72(12) . 7_656 ? O8 Ti3 Ti3 108.63(13) . 7_656 ? O8 Ti3 Cl1 93.33(14) . . ? O8 Ti3 O2 73.41(16) . 7_656 ? Ti3 Cl1 Ti3 69.39(13) . 7_656 ? C1 O1 Ti1 115.0(4) . . ? Ti1 O2 Ti3 107.33(18) . 7_656 ? Ti1 O2 Ti3 146.4(2) . . ? Ti3 O2 Ti3 97.62(17) . 7_656 ? C12 O3 Ti3 134.4(5) . . ? C4 O4 Ti1 116.6(4) . . ? C16 O5 Ti1 138.2(4) . . ? C22 O6 Ti1 132.1(4) . . ? C9 O7 Ti3 159.4(8) . . ? Ti3 O8 Ti1 102.38(18) . 7_656 ? C45 O8 Ti1 132.3(4) . 7_656 ? C45 O8 Ti3 125.3(4) . . ? O1 C1 O1 128.0(8) 8_666 . ? O1 C1 C4 116.0(4) . . ? O1 C1 C4 116.0(4) 8_666 . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C9 C2 H2A 109.5 . . ? C9 C2 H2B 109.5 . . ? C9 C2 H2C 109.5 . . ? H3A C3 H3B 107.5 . . ? C18 C3 H3A 108.4 . . ? C18 C3 H3B 108.4 . . ? C18 C3 C40 115.5(6) . . ? C40 C3 H3A 108.4 . . ? C40 C3 H3B 108.4 . . ? O4 C4 O4 130.9(8) . 8_666 ? O4 C4 C1 114.6(4) 8_666 . ? O4 C4 C1 114.6(4) . . ? C11 C5 C21 120(2) . . ? C11 C5 C28 109.0(13) . . ? C11 C5 C43 117.3(18) . . ? C11A C5 C28 106.8(12) . . ? C11A C5 C43A 100.8(15) . . ? C21 C5 C28 98.6(16) . . ? C21 C5 C43 99(2) . . ? C21A C5 C11A 103.1(18) . . ? C21A C5 C28 113.2(10) . . ? C21A C5 C43A 124.1(17) . . ? C28 C5 C43A 106.7(15) . . ? C43 C5 C28 111.6(14) . . ? C22 C6 C8 118.4(6) . . ? C32 C6 C8 123.4(6) . . ? C32 C6 C22 118.3(6) . . ? C15 C7 C46 112.4(14) . . ? C15 C7 C46A 129.2(14) . . ? C31 C7 C15 116.7(9) . . ? C31 C7 C46 128.8(13) . . ? C31 C7 C46A 111.9(15) . . ? C6 C8 H8A 108.3 . . ? C6 C8 H8B 108.3 . . ? H8A C8 H8B 107.4 . . ? C26 C8 C6 116.0(6) . . ? C26 C8 H8A 108.3 . . ? C26 C8 H8B 108.3 . . ? O7 C9 C2 109.2(10) . . ? O7 C9 H9 105.9 . . ? O7 C9 C41 112.8(11) . . ? C2 C9 H9 105.9 . . ? C41 C9 C2 116.4(12) . . ? C41 C9 H9 105.9 . . ? C16 C10 C44 122.0(6) . . ? C20 C10 C16 115.1(7) . . ? C20 C10 C44 122.4(7) . . ? C5 C11 H11A 109.5 . . ? C5 C11 H11B 109.5 . . ? C5 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C5 C11A H11D 109.5 . . ? C5 C11A H11E 109.5 . . ? C5 C11A H11F 109.5 . . ? H11D C11A H11E 109.5 . . ? H11D C11A H11F 109.5 . . ? H11E C11A H11F 109.5 . . ? C18 C12 O3 119.4(7) . . ? C18 C12 C26 121.2(6) . . ? C26 C12 O3 118.7(6) . . ? H13A C13 H13B 107.3 . . ? C17 C13 H13A 108.2 7_656 . ? C17 C13 H13B 108.2 7_656 . ? C30 C13 H13A 108.2 . . ? C30 C13 H13B 108.2 . . ? C30 C13 C17 116.4(8) . 7_656 ? C22 C14 C44 122.9(6) . . ? C25 C14 C22 116.5(6) . . ? C25 C14 C44 119.7(6) . . ? C7 C15 H15 118.6 . . ? C40 C15 C7 122.7(10) . . ? C40 C15 H15 118.6 . . ? O5 C16 C10 119.2(6) . . ? O5 C16 C30 118.1(7) . . ? C30 C16 C10 122.6(6) . . ? C31 C17 C13 120.6(9) . 7_656 ? C45 C17 C13 122.7(7) . 7_656 ? C45 C17 C31 116.7(9) . . ? C12 C18 C3 121.1(6) . . ? C12 C18 C23 119.4(7) . . ? C23 C18 C3 119.5(6) . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C27 C19 H19A 109.5 . . ? C27 C19 H19B 109.5 . . ? C27 C19 H19C 109.5 . . ? H19D C19A H19E 109.5 . . ? H19D C19A H19F 109.5 . . ? H19E C19A H19F 109.5 . . ? C27 C19A H19D 109.5 . . ? C27 C19A H19E 109.5 . . ? C27 C19A H19F 109.5 . . ? C10 C20 H20 116.9 . . ? C28 C20 C10 126.1(8) . . ? C28 C20 H20 116.9 . . ? C5 C21 H21A 109.5 . . ? C5 C21 H21B 108.8 . . ? C5 C21 H21C 110.1 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.4 . . ? H21B C21 H21C 109.5 . . ? C5 C21A H21D 109.5 . . ? C5 C21A H21E 109.5 . . ? C5 C21A H21F 109.5 . . ? H21D C21A H21E 109.5 . . ? H21D C21A H21F 109.5 . . ? H21E C21A H21F 109.5 . . ? O6 C22 C6 118.2(6) . . ? O6 C22 C14 120.3(6) . . ? C6 C22 C14 121.4(6) . . ? C18 C23 H23 118.5 . . ? C18 C23 C36 123.1(7) . . ? C36 C23 H23 118.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C27 C24 H24A 109.5 . . ? C27 C24 H24B 109.5 . . ? C27 C24 H24C 109.5 . . ? H24D C24A H24E 109.5 . . ? H24D C24A H24F 109.5 . . ? H24E C24A H24F 109.5 . . ? C27 C24A H24D 109.5 . . ? C27 C24A H24E 109.5 . . ? C27 C24A H24F 109.5 . . ? C14 C25 H25 118.4 . . ? C42 C25 C14 123.2(7) . . ? C42 C25 H25 118.4 . . ? C12 C26 C8 122.9(6) . . ? C34 C26 C8 120.6(7) . . ? C34 C26 C12 116.4(7) . . ? C19 C27 C24 103.6(14) . . ? C19 C27 C36 109.7(10) . . ? C19 C27 C39 128.9(14) . . ? C19A C27 C24A 112(3) . . ? C19A C27 C36 118(2) . . ? C19A C27 C39A 107(4) . . ? C24 C27 C36 105.1(12) . . ? C24 C27 C39 93.0(14) . . ? C24A C27 C39A 103(3) . . ? C36 C27 C24A 108(2) . . ? C36 C27 C39A 107(3) . . ? C39 C27 C36 111.8(10) . . ? C20 C28 C5 122.5(9) . . ? C20 C28 C38 115.6(8) . . ? C38 C28 C5 121.7(9) . . ? C33 C29 C35 105.4(10) . . ? C33 C29 C37 110.0(8) . . ? C33 C29 C42 108.7(9) . . ? C35 C29 C37 111.1(10) . . ? C42 C29 C35 111.5(8) . . ? C42 C29 C37 110.0(9) . . ? C16 C30 C13 119.3(7) . . ? C38 C30 C13 124.7(8) . . ? C38 C30 C16 116.1(8) . . ? C7 C31 C17 123.6(9) . . ? C7 C31 H31 118.2 . . ? C17 C31 H31 118.2 . . ? C6 C32 H32 118.3 . . ? C42 C32 C6 123.4(7) . . ? C42 C32 H32 118.3 . . ? C29 C33 H33A 109.5 . . ? C29 C33 H33B 109.5 . . ? C29 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C26 C34 H34 117.7 . . ? C36 C34 C26 124.6(7) . . ? C36 C34 H34 117.7 . . ? C29 C35 H35A 109.5 . . ? C29 C35 H35B 109.5 . . ? C29 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C23 C36 C27 122.0(8) . . ? C34 C36 C23 115.3(7) . . ? C34 C36 C27 122.6(8) . . ? C29 C37 H37A 109.5 . . ? C29 C37 H37B 109.5 . . ? C29 C37 H37C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C28 C38 H38 117.9 . . ? C30 C38 C28 124.3(9) . . ? C30 C38 H38 117.9 . . ? C27 C39 H39A 109.5 . . ? C27 C39 H39B 109.5 . . ? C27 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C27 C39A H39D 109.5 . . ? C27 C39A H39E 109.5 . . ? C27 C39A H39F 109.5 . . ? H39D C39A H39E 109.5 . . ? H39D C39A H39F 109.5 . . ? H39E C39A H39F 109.5 . . ? C15 C40 C3 119.2(8) . . ? C15 C40 C45 119.6(9) . . ? C45 C40 C3 121.2(6) . . ? C9 C41 H41A 109.5 . . ? C9 C41 H41B 109.5 . . ? C9 C41 H41C 109.5 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C25 C42 C29 119.8(7) . . ? C32 C42 C25 116.9(7) . . ? C32 C42 C29 123.3(7) . . ? C5 C43 H43A 109.5 . . ? C5 C43 H43B 109.5 . . ? C5 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C5 C43A H43D 109.5 . . ? C5 C43A H43E 109.5 . . ? C5 C43A H43F 109.5 . . ? H43D C43A H43E 109.5 . . ? H43D C43A H43F 109.5 . . ? H43E C43A H43F 109.5 . . ? C10 C44 C14 122.9(7) . . ? C10 C44 H44A 106.6 . . ? C10 C44 H44B 106.6 . . ? C14 C44 H44A 106.6 . . ? C14 C44 H44B 106.6 . . ? H44A C44 H44B 106.6 . . ? O8 C45 C17 120.1(8) . . ? O8 C45 C40 119.5(7) . . ? C40 C45 C17 120.4(7) . . ? C7 C46 C47 120.4(17) . . ? C7 C46 C48 113.1(18) . . ? C48 C46 C47 106(2) . . ? C50 C46 C7 100(3) . . ? C50 C46 C47 108(2) . . ? C50 C46 C48 109(2) . . ? C7 C46A C47A 117(2) . . ? C48A C46A C7 118(2) . . ? C48A C46A C47A 111(3) . . ? C48A C46A C49 107(2) . . ? C49 C46A C7 96(2) . . ? C49 C46A C47A 105(2) . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46A C47A H47D 109.5 . . ? C46A C47A H47E 109.5 . . ? C46A C47A H47F 109.5 . . ? H47D C47A H47E 109.5 . . ? H47D C47A H47F 109.5 . . ? H47E C47A H47F 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C46A C48A H48D 109.5 . . ? C46A C48A H48E 109.5 . . ? C46A C48A H48F 109.5 . . ? H48D C48A H48E 109.5 . . ? H48D C48A H48F 109.5 . . ? H48E C48A H48F 109.5 . . ? C46A C49 H49A 109.5 . . ? C46A C49 H49B 109.5 . . ? C46A C49 H49C 109.5 . . ? H49A C49 H49B 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C46 C50 H50A 109.5 . . ? C46 C50 H50B 109.5 . . ? C46 C50 H50C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti1 Ti3 O3 C12 116.6(6) 7_656 . . . ? Ti1 Ti3 O7 C9 40(2) 7_656 . . . ? Ti1 O1 C1 O1 -177.2(3) . . . 8_666 ? Ti1 O1 C1 C4 2.8(3) . . . . ? Ti1 O4 C4 O4 176.6(3) . . . 8_666 ? Ti1 O4 C4 C1 -3.4(3) . . . . ? Ti1 O5 C16 C10 79.0(9) . . . . ? Ti1 O5 C16 C30 -97.6(8) . . . . ? Ti1 O6 C22 C6 -114.0(6) . . . . ? Ti1 O6 C22 C14 68.8(8) . . . . ? Ti1 O8 C45 C17 77.0(10) 7_656 . . . ? Ti1 O8 C45 C40 -100.7(7) 7_656 . . . ? Ti3 Ti1 O2 Ti3 136.2(5) 7_656 . . . ? Ti3 Ti1 O5 C16 122.5(7) 7_656 . . . ? Ti3 Ti1 O6 C22 88.1(6) 7_656 . . . ? Ti3 Ti3 O3 C12 -166.3(6) 7_656 . . . ? Ti3 Ti3 O7 C9 -64(2) 7_656 . . . ? Ti3 O3 C12 C18 -86.2(8) . . . . ? Ti3 O3 C12 C26 103.1(7) . . . . ? Ti3 O7 C9 C2 -128.9(18) . . . . ? Ti3 O7 C9 C41 100(2) . . . . ? Ti3 O8 C45 C17 -103.3(7) . . . . ? Ti3 O8 C45 C40 79.0(8) . . . . ? Cl1 Ti3 O7 C9 -35(2) . . . . ? O1 Ti1 O2 Ti3 87.77(19) . . . 7_656 ? O1 Ti1 O2 Ti3 -136.1(4) . . . . ? O1 Ti1 O5 C16 -7.2(12) . . . . ? O1 Ti1 O6 C22 166.8(5) . . . . ? O1 C1 C4 O4 -179.7(3) . . . 8_666 ? O1 C1 C4 O4 0.3(3) 8_666 . . 8_666 ? O1 C1 C4 O4 -179.7(3) 8_666 . . . ? O1 C1 C4 O4 0.3(3) . . . . ? O2 Ti1 O5 C16 162.3(6) . . . . ? O2 Ti1 O6 C22 79.9(5) . . . . ? O2 Ti3 O3 C12 -130.0(6) . . . . ? O2 Ti3 O3 C12 151.6(6) 7_656 . . . ? O2 Ti3 O7 C9 -107(2) . . . . ? O2 Ti3 O7 C9 -9(2) 7_656 . . . ? O3 Ti3 O7 C9 155(2) . . . . ? O3 C12 C18 C3 9.3(11) . . . . ? O3 C12 C18 C23 -172.6(7) . . . . ? O3 C12 C26 C8 -4.3(10) . . . . ? O3 C12 C26 C34 172.7(7) . . . . ? O4 Ti1 O2 Ti3 33.4(5) . . . 7_656 ? O4 Ti1 O2 Ti3 169.6(3) . . . . ? O4 Ti1 O5 C16 2.8(7) . . . . ? O4 Ti1 O6 C22 -116.1(5) . . . . ? O5 Ti1 O2 Ti3 -89.7(2) . . . 7_656 ? O5 Ti1 O2 Ti3 46.5(5) . . . . ? O5 Ti1 O6 C22 -27.5(5) . . . . ? O5 C16 C30 C13 2.7(11) . . . . ? O5 C16 C30 C38 -178.1(7) . . . . ? O6 Ti1 O2 Ti3 172.06(19) . . . 7_656 ? O6 Ti1 O2 Ti3 -51.8(5) . . . . ? O6 Ti1 O5 C16 -91.5(7) . . . . ? O7 Ti3 O3 C12 -20.8(7) . . . . ? O8 Ti1 O2 Ti3 131.6(4) 7_656 . . . ? O8 Ti1 O2 Ti3 -4.53(19) 7_656 . . 7_656 ? O8 Ti1 O5 C16 86.6(7) 7_656 . . . ? O8 Ti3 O3 C12 76.9(6) . . . . ? O8 Ti3 O7 C9 58(2) . . . . ? C3 C18 C23 C36 178.4(8) . . . . ? C3 C40 C45 O8 0.2(11) . . . . ? C3 C40 C45 C17 -177.5(7) . . . . ? C5 C28 C38 C30 -178.3(10) . . . . ? C6 C8 C26 C12 -101.0(8) . . . . ? C6 C8 C26 C34 82.2(9) . . . . ? C6 C32 C42 C25 0.2(13) . . . . ? C6 C32 C42 C29 178.6(9) . . . . ? C7 C15 C40 C3 -177.8(9) . . . . ? C7 C15 C40 C45 -0.3(14) . . . . ? C8 C6 C22 O6 -4.1(10) . . . . ? C8 C6 C22 C14 173.1(7) . . . . ? C8 C6 C32 C42 -174.0(8) . . . . ? C8 C26 C34 C36 176.5(8) . . . . ? C10 C16 C30 C13 -173.8(7) . . . . ? C10 C16 C30 C38 5.4(12) . . . . ? C10 C20 C28 C5 178.3(9) . . . . ? C10 C20 C28 C38 2.3(14) . . . . ? C11 C5 C28 C20 -49.8(18) . . . . ? C11 C5 C28 C38 126.0(16) . . . . ? C11A C5 C28 C20 -110.5(15) . . . . ? C11A C5 C28 C38 65.3(17) . . . . ? C12 C18 C23 C36 0.3(13) . . . . ? C12 C26 C34 C36 -0.6(12) . . . . ? C13 C17 C31 C7 179.6(10) 7_656 . . . ? C13 C17 C45 O8 -2.7(12) 7_656 . . . ? C13 C17 C45 C40 175.0(8) 7_656 . . . ? C13 C30 C38 C28 177.8(9) . . . . ? C14 C25 C42 C29 177.5(9) . . . . ? C14 C25 C42 C32 -4.0(14) . . . . ? C15 C7 C31 C17 5.4(17) . . . . ? C15 C7 C46 C47 -18(3) . . . . ? C15 C7 C46 C48 109.3(18) . . . . ? C15 C7 C46 C50 -135.4(18) . . . . ? C15 C7 C46A C47A 177.8(17) . . . . ? C15 C7 C46A C48A -46(3) . . . . ? C15 C7 C46A C49 67(2) . . . . ? C15 C40 C45 O8 -177.3(7) . . . . ? C15 C40 C45 C17 5.0(12) . . . . ? C16 C10 C20 C28 1.3(13) . . . . ? C16 C10 C44 C14 54.8(10) . . . . ? C16 C30 C38 C28 -1.4(14) . . . . ? C17 C13 C30 C16 89.4(9) 7_656 . . . ? C17 C13 C30 C38 -89.8(11) 7_656 . . . ? C18 C3 C40 C15 78.3(9) . . . . ? C18 C3 C40 C45 -99.2(8) . . . . ? C18 C12 C26 C8 -174.7(7) . . . . ? C18 C12 C26 C34 2.3(11) . . . . ? C18 C23 C36 C27 -175.5(10) . . . . ? C18 C23 C36 C34 1.3(14) . . . . ? C19 C27 C36 C23 123.1(13) . . . . ? C19 C27 C36 C34 -53.5(17) . . . . ? C19A C27 C36 C23 171(3) . . . . ? C19A C27 C36 C34 -5(3) . . . . ? C20 C10 C16 O5 178.2(7) . . . . ? C20 C10 C16 C30 -5.4(11) . . . . ? C20 C10 C44 C14 -133.9(8) . . . . ? C20 C28 C38 C30 -2.3(15) . . . . ? C21 C5 C28 C20 76(2) . . . . ? C21 C5 C28 C38 -108(2) . . . . ? C21A C5 C28 C20 2(2) . . . . ? C21A C5 C28 C38 178.1(16) . . . . ? C22 C6 C8 C26 142.7(6) . . . . ? C22 C6 C32 C42 4.2(11) . . . . ? C22 C14 C25 C42 3.0(13) . . . . ? C22 C14 C44 C10 -96.9(9) . . . . ? C24 C27 C36 C23 -126.1(13) . . . . ? C24 C27 C36 C34 57.3(15) . . . . ? C24A C27 C36 C23 -61(3) . . . . ? C24A C27 C36 C34 123(2) . . . . ? C25 C14 C22 O6 178.8(7) . . . . ? C25 C14 C22 C6 1.7(11) . . . . ? C25 C14 C44 C10 94.2(9) . . . . ? C26 C12 C18 C3 179.7(7) . . . . ? C26 C12 C18 C23 -2.2(11) . . . . ? C26 C34 C36 C23 -1.1(14) . . . . ? C26 C34 C36 C27 175.6(10) . . . . ? C31 C7 C15 C40 -4.8(16) . . . . ? C31 C7 C46 C47 179.5(17) . . . . ? C31 C7 C46 C48 -54(3) . . . . ? C31 C7 C46 C50 62(3) . . . . ? C31 C7 C46A C47A -20(3) . . . . ? C31 C7 C46A C48A 117(2) . . . . ? C31 C7 C46A C49 -130.6(17) . . . . ? C31 C17 C45 O8 177.9(8) . . . . ? C31 C17 C45 C40 -4.4(12) . . . . ? C32 C6 C8 C26 -39.1(10) . . . . ? C32 C6 C22 O6 177.7(6) . . . . ? C32 C6 C22 C14 -5.2(11) . . . . ? C33 C29 C42 C25 63.5(13) . . . . ? C33 C29 C42 C32 -114.8(10) . . . . ? C35 C29 C42 C25 179.2(10) . . . . ? C35 C29 C42 C32 0.9(16) . . . . ? C37 C29 C42 C25 -57.0(12) . . . . ? C37 C29 C42 C32 124.7(10) . . . . ? C39 C27 C36 C23 -26.5(19) . . . . ? C39 C27 C36 C34 157.0(15) . . . . ? C39A C27 C36 C23 50(3) . . . . ? C39A C27 C36 C34 -126(3) . . . . ? C40 C3 C18 C12 85.9(8) . . . . ? C40 C3 C18 C23 -92.2(9) . . . . ? C43 C5 C28 C20 179.1(16) . . . . ? C43 C5 C28 C38 -5(2) . . . . ? C43A C5 C28 C20 142.3(16) . . . . ? C43A C5 C28 C38 -41.9(18) . . . . ? C44 C10 C16 O5 -9.9(11) . . . . ? C44 C10 C16 C30 166.5(7) . . . . ? C44 C10 C20 C28 -170.5(8) . . . . ? C44 C14 C22 O6 9.6(11) . . . . ? C44 C14 C22 C6 -167.5(7) . . . . ? C44 C14 C25 C42 172.6(8) . . . . ? C45 C17 C31 C7 -0.9(15) . . . . ? C46 C7 C15 C40 -170.0(14) . . . . ? C46 C7 C31 C17 167.8(17) . . . . ? C46A C7 C15 C40 156.8(18) . . . . ? C46A C7 C31 C17 -159.3(15) . . . . ? _shelx_res_file ; TITL zn0513_0m_I 2 2 2 R = New: I422 zn0513_0m_a_sq.res created by SHELXL-2018/3 at 21:49:02 on 20-May-2021 CELL 1.34138 38.021 38.021 19.702 90 90 90 ZERR 8 0.013 0.013 0.004 0 0 0 LATT -2 SYMM -Y,+X,+Z SYMM -X,-Y,+Z SYMM +Y,-X,+Z SYMM +X,-Y,-Z SYMM +Y,+X,-Z SYMM -X,+Y,-Z SYMM -Y,-X,-Z SFAC C H Cl O Ti DISP C 0.0137 0.0067 57.1 DISP CL 0.3281 0.5435 4162.2 DISP H 0 0 0.6 DISP O 0.0389 0.0241 193.4 DISP TI 0.3343 1.4243 10857.6 UNIT 768 944 8 128 32 ISOR 0.01 0.02 C24 C39 C19 C43 C21 C20 C9 C35 RIGU C7 C46 > C50 RIGU C5 C11 C11A C21 C21A C28 C43 C43A ISOR 0.01 0.02 C11A C43 C43A C11 C21 C21A ISOR 0.01 0.02 C46 C48 C47 C46A C47A C48A C49 C50 DFIX 2.5 C11 C21 ISOR 0.01 0.02 C21 RIGU C19 C19A C24 C24A C27 C39 C39A RIGU C19 C19A C24 C24A C27 C36 C39 C39A ISOR 0.01 0.02 C39A C39 C24A C24 C19A C19 DFIX 2.5 C39A C24A DFIX 1.5 C27 C19A DFIX 2.5 C43A C11A DFIX 1.5 C5 C21A L.S. 99 0 121 PLAN 20 TEMP 23.85 CONF MORE -1 ABIN fmap 2 acta BOND $H TWIN -1 0 0 0 -1 0 0 0 -1 2 REM REM REM WGHT 0.122700 BASF 0.40779 FVAR 0.16627 0.42436 0.81563 TI1 5 0.423357 0.674332 0.544987 11.00000 0.05307 0.05850 = 0.04476 -0.00325 -0.00061 0.00719 TI3 5 0.517941 0.682071 0.568831 11.00000 0.05570 0.09043 = 0.04368 0.00552 -0.00444 -0.00557 CL1 3 0.500000 0.739736 0.500000 10.50000 0.16696 0.12072 = 0.16970 0.00000 0.03767 0.00000 O1 4 0.419317 0.621243 0.516599 11.00000 0.05050 0.06056 = 0.04364 -0.00169 -0.00529 0.01107 O2 4 0.471605 0.670891 0.532863 11.00000 0.05121 0.05805 = 0.04352 -0.00050 -0.00079 0.00734 O3 4 0.522161 0.643168 0.618815 11.00000 0.06050 0.10990 = 0.07255 0.03092 -0.00351 -0.00469 O4 4 0.370416 0.670141 0.516252 11.00000 0.05954 0.05576 = 0.04923 -0.00508 -0.00382 0.01042 O5 4 0.415046 0.719375 0.567446 11.00000 0.06272 0.06613 = 0.05284 -0.00500 -0.00182 0.01331 O6 4 0.415889 0.657978 0.631661 11.00000 0.05910 0.06880 = 0.04599 -0.00476 -0.00457 0.00371 O7 4 0.512590 0.711012 0.640232 11.00000 0.09620 0.09313 = 0.11939 -0.05083 0.00023 -0.00940 O8 4 0.569417 0.689987 0.555141 11.00000 0.06161 0.07809 = 0.04505 -0.01026 -0.00252 -0.00888 C1 1 0.388711 0.611289 0.500000 10.50000 0.06307 0.06307 = 0.02984 0.00463 0.00463 0.01317 C2 1 0.532071 0.734555 0.744827 11.00000 0.12878 0.16802 = 0.10970 -0.04998 0.01494 -0.03190 AFIX 137 H2A 2 0.517642 0.719910 0.773114 11.00000 -1.50000 H2B 2 0.536498 0.756461 0.767499 11.00000 -1.50000 H2C 2 0.553987 0.722884 0.735979 11.00000 -1.50000 AFIX 0 C3 1 0.593842 0.641703 0.655399 11.00000 0.06693 0.12541 = 0.04456 -0.00687 -0.02392 0.01278 AFIX 23 H3A 2 0.586153 0.634832 0.610366 11.00000 -1.20000 H3B 2 0.614338 0.627642 0.666500 11.00000 -1.20000 AFIX 0 C4 1 0.359801 0.640199 0.500000 10.50000 0.05667 0.05667 = 0.03356 0.00557 0.00557 0.01683 C5 1 0.300432 0.815124 0.575642 11.00000 0.12749 0.08983 = 0.13225 -0.00321 0.00367 0.05088 C6 1 0.445244 0.660511 0.736750 11.00000 0.06485 0.07105 = 0.04570 -0.00361 0.00641 0.00401 C7 1 0.636795 0.728443 0.705920 11.00000 0.12290 0.17908 = 0.06397 -0.01638 -0.01473 -0.07555 C8 1 0.465880 0.628414 0.714670 11.00000 0.05841 0.07359 = 0.04800 0.00126 0.00225 0.01952 AFIX 23 H8A 2 0.454827 0.607770 0.734208 11.00000 -1.20000 H8B 2 0.464072 0.626365 0.665719 11.00000 -1.20000 AFIX 0 C9 1 0.513194 0.741541 0.678106 11.00000 0.14069 0.13131 = 0.12928 -0.03845 -0.00104 0.01151 AFIX 13 H9 2 0.528153 0.758009 0.652993 11.00000 -1.20000 AFIX 0 C10 1 0.363478 0.739876 0.624658 11.00000 0.06559 0.07802 = 0.06108 -0.01509 0.00208 0.01349 PART 1 C11 1 0.268890 0.795962 0.586870 21.00000 0.10512 0.14043 = 0.09969 0.00534 0.01952 0.06845 AFIX 137 H11A 2 0.272843 0.778428 0.621091 21.00000 -1.50000 H11B 2 0.261766 0.784757 0.545426 21.00000 -1.50000 H11C 2 0.250744 0.811753 0.601682 21.00000 -1.50000 AFIX 0 PART 2 C11A 1 0.276476 0.804910 0.519662 -21.00000 0.12815 0.18056 = 0.16508 0.02866 -0.01526 0.04849 AFIX 137 H11D 2 0.263861 0.784015 0.532138 -21.00000 -1.50000 H11E 2 0.289957 0.800479 0.479360 -21.00000 -1.50000 H11F 2 0.260093 0.823619 0.511232 -21.00000 -1.50000 AFIX 0 PART 0 C12 1 0.531255 0.636333 0.687386 11.00000 0.07421 0.07049 = 0.05227 0.01033 -0.02013 0.00469 C13 1 0.406705 0.763007 0.456095 11.00000 0.11920 0.08100 = 0.08140 0.02742 -0.01745 0.01741 AFIX 23 H13A 2 0.429677 0.755958 0.472634 11.00000 -1.20000 H13B 2 0.409129 0.786389 0.436964 11.00000 -1.20000 AFIX 0 C14 1 0.397054 0.700688 0.713760 11.00000 0.06984 0.07589 = 0.05295 -0.01268 0.00282 0.02215 C15 1 0.626447 0.693080 0.702984 11.00000 0.09352 0.15317 = 0.05988 -0.01565 -0.00226 -0.02096 AFIX 43 H15 2 0.634590 0.677729 0.736205 11.00000 -1.20000 AFIX 0 C16 1 0.387592 0.741766 0.569413 11.00000 0.07381 0.05766 = 0.07262 -0.01027 -0.01093 0.01734 C17 1 0.603869 0.738039 0.600563 11.00000 0.09657 0.11516 = 0.06538 -0.02922 0.00446 -0.02956 C18 1 0.565340 0.633024 0.704556 11.00000 0.05930 0.08952 = 0.03692 -0.01397 -0.00542 0.02186 PART 1 C19 1 0.541962 0.630047 0.937696 31.00000 0.12123 0.23529 = 0.05824 -0.00075 0.00052 0.03255 AFIX 137 H19A 2 0.516908 0.627635 0.933836 31.00000 -1.50000 H19B 2 0.548612 0.653746 0.926836 31.00000 -1.50000 H19C 2 0.549074 0.624696 0.983294 31.00000 -1.50000 AFIX 0 PART 2 C19A 1 0.531615 0.602881 0.940353 -31.00000 0.10597 0.09921 = 0.03589 0.00357 0.00302 0.03041 AFIX 137 H19D 2 0.515943 0.584146 0.928015 -31.00000 -1.50000 H19E 2 0.518797 0.624613 0.942241 -31.00000 -1.50000 H19F 2 0.541724 0.598046 0.984018 -31.00000 -1.50000 AFIX 0 PART 0 C20 1 0.336921 0.764399 0.623291 11.00000 0.07550 0.09100 = 0.08028 -0.00704 0.00207 0.02175 AFIX 43 H20 2 0.321069 0.764104 0.659234 11.00000 -1.20000 AFIX 0 PART 1 C21 1 0.313300 0.838502 0.626626 21.00000 0.20925 0.16816 = 0.21347 -0.05975 -0.06097 0.08214 AFIX 3 H21A 2 0.319500 0.825332 0.666446 21.00000 -1.50000 H21B 2 0.295140 0.855072 0.637686 21.00000 -1.50000 H21C 2 0.333610 0.850872 0.610236 21.00000 -1.50000 AFIX 0 PART 2 C21A 1 0.278257 0.811225 0.636471 -21.00000 0.10503 0.11861 = 0.17935 0.02357 0.01773 0.07337 AFIX 137 H21D 2 0.292021 0.816017 0.676260 -21.00000 -1.50000 H21E 2 0.269322 0.787638 0.638671 -21.00000 -1.50000 H21F 2 0.258975 0.827481 0.634132 -21.00000 -1.50000 AFIX 0 PART 0 C22 1 0.419709 0.673437 0.693712 11.00000 0.05324 0.08311 = 0.04128 -0.00358 -0.00211 -0.00629 C23 1 0.573953 0.622507 0.768715 11.00000 0.07554 0.12757 = 0.05326 -0.01365 -0.00035 0.03371 AFIX 43 H23 2 0.597625 0.620450 0.779924 11.00000 -1.20000 AFIX 0 PART 1 C24 1 0.542025 0.571737 0.904387 31.00000 0.18848 0.20570 = 0.15457 0.06533 -0.03724 0.03398 AFIX 137 H24A 2 0.517090 0.575209 0.908094 31.00000 -1.50000 H24B 2 0.550894 0.562245 0.946169 31.00000 -1.50000 H24C 2 0.546855 0.555646 0.868013 31.00000 -1.50000 AFIX 0 PART 2 C24A 1 0.582165 0.572607 0.888792 -31.00000 0.08326 0.13093 = 0.02508 0.01487 0.00675 0.00083 AFIX 137 H24D 2 0.584458 0.563360 0.933917 -31.00000 -1.50000 H24E 2 0.605015 0.578435 0.871378 -31.00000 -1.50000 H24F 2 0.571406 0.555280 0.860067 -31.00000 -1.50000 AFIX 0 PART 0 C25 1 0.402401 0.714530 0.778511 11.00000 0.07139 0.09595 = 0.06119 -0.01785 0.00001 0.03141 AFIX 43 H25 2 0.387075 0.731825 0.793988 11.00000 -1.20000 AFIX 0 C26 1 0.504338 0.628012 0.733598 11.00000 0.07797 0.07207 = 0.04134 0.00262 0.00031 0.01029 C27 1 0.559257 0.605646 0.890408 11.00000 0.11000 0.19355 = 0.05651 0.02957 0.01316 0.04398 C28 1 0.331603 0.789260 0.573909 11.00000 0.09474 0.08817 = 0.08883 -0.00293 0.00703 0.02664 C29 1 0.434146 0.721578 0.890247 11.00000 0.10655 0.19369 = 0.06058 -0.05511 -0.03002 0.05747 C30 1 0.382877 0.765116 0.513915 11.00000 0.06107 0.06941 = 0.08689 0.01248 0.01128 0.01167 C31 1 0.626465 0.749424 0.653461 11.00000 0.11745 0.13401 = 0.07076 -0.02701 0.00449 -0.06026 AFIX 43 H31 2 0.634682 0.772455 0.652301 11.00000 -1.20000 AFIX 0 C32 1 0.449982 0.676813 0.798071 11.00000 0.06356 0.08983 = 0.04627 -0.00048 0.00162 0.01524 AFIX 43 H32 2 0.468219 0.669122 0.825807 11.00000 -1.20000 AFIX 0 C33 1 0.401833 0.714220 0.933505 11.00000 0.11542 0.20397 = 0.05733 -0.01416 0.02521 0.03115 AFIX 137 H33A 2 0.383239 0.729970 0.920745 11.00000 -1.50000 H33B 2 0.407524 0.717671 0.980509 11.00000 -1.50000 H33C 2 0.394346 0.690377 0.926563 11.00000 -1.50000 AFIX 0 C34 1 0.514858 0.617621 0.797625 11.00000 0.08161 0.10499 = 0.05126 0.00701 0.01105 0.03674 AFIX 43 H34 2 0.497425 0.612209 0.829045 11.00000 -1.20000 AFIX 0 C35 1 0.465510 0.705307 0.929873 11.00000 0.16442 0.17394 = 0.08883 -0.05509 -0.05632 0.07980 AFIX 137 H35A 2 0.462203 0.680358 0.933798 11.00000 -1.50000 H35B 2 0.466698 0.715546 0.974354 11.00000 -1.50000 H35C 2 0.487008 0.709964 0.905951 11.00000 -1.50000 AFIX 0 C36 1 0.549022 0.614737 0.818019 11.00000 0.07679 0.15140 = 0.03720 0.00658 0.00025 0.02668 C37 1 0.439021 0.762360 0.880977 11.00000 0.12410 0.12524 = 0.12006 -0.05464 -0.01463 0.01091 AFIX 137 H37A 2 0.459918 0.766811 0.855011 11.00000 -1.50000 H37B 2 0.441106 0.773314 0.924695 11.00000 -1.50000 H37C 2 0.419018 0.771857 0.857565 11.00000 -1.50000 AFIX 0 C38 1 0.355146 0.788210 0.519025 11.00000 0.12574 0.08471 = 0.09930 -0.00146 -0.00260 0.03584 AFIX 43 H38 2 0.351771 0.804165 0.483842 11.00000 -1.20000 AFIX 0 PART 1 C39 1 0.595312 0.590130 0.894204 31.00000 0.13518 0.25071 = 0.10147 0.03343 -0.02214 0.05417 AFIX 137 H39A 2 0.597773 0.577268 0.935864 31.00000 -1.50000 H39B 2 0.612486 0.608622 0.892690 31.00000 -1.50000 H39C 2 0.598840 0.574533 0.856496 31.00000 -1.50000 AFIX 0 PART 2 C39A 1 0.586244 0.636145 0.916679 -31.00000 0.14483 0.16443 = 0.12421 0.02230 -0.01635 0.01060 AFIX 137 H39D 2 0.583847 0.638968 0.964878 -31.00000 -1.50000 H39E 2 0.580788 0.657954 0.894494 -31.00000 -1.50000 H39F 2 0.609965 0.629449 0.906113 -31.00000 -1.50000 AFIX 0 PART 0 C40 1 0.604840 0.680210 0.653204 11.00000 0.05740 0.12725 = 0.03804 -0.01410 -0.00960 -0.01141 C41 1 0.479473 0.757953 0.682750 11.00000 0.15341 0.13551 = 0.14744 -0.06080 0.00862 0.02193 AFIX 137 H41A 2 0.479421 0.779133 0.656224 11.00000 -1.50000 H41B 2 0.474544 0.763561 0.729297 11.00000 -1.50000 H41C 2 0.461798 0.742193 0.665848 11.00000 -1.50000 AFIX 0 C42 1 0.429258 0.703850 0.820657 11.00000 0.08052 0.11973 = 0.04544 -0.01520 0.00030 0.03075 PART 1 C43 1 0.301179 0.839931 0.515941 21.00000 0.10534 0.08555 = 0.16773 0.00416 -0.01887 0.03314 AFIX 137 H43A 2 0.324254 0.849941 0.511684 21.00000 -1.50000 H43B 2 0.284313 0.858374 0.522871 21.00000 -1.50000 H43C 2 0.295447 0.827271 0.475260 21.00000 -1.50000 AFIX 0 PART 2 C43A 1 0.314736 0.851569 0.548396 -21.00000 0.19732 0.12739 = 0.20841 0.02239 0.03652 0.02565 AFIX 137 H43D 2 0.299217 0.870099 0.562485 -21.00000 -1.50000 H43E 2 0.315854 0.850973 0.499731 -21.00000 -1.50000 H43F 2 0.337815 0.855745 0.566442 -21.00000 -1.50000 AFIX 0 PART 0 C44 1 0.364194 0.710751 0.674016 11.00000 0.06246 0.09388 = 0.05140 -0.00760 -0.00369 0.01326 AFIX 23 H44A 2 0.356772 0.689826 0.649764 11.00000 -1.20000 H44B 2 0.346034 0.715718 0.707241 11.00000 -1.20000 AFIX 0 C45 1 0.592299 0.702648 0.603435 11.00000 0.07241 0.10659 = 0.05565 -0.02650 0.00138 -0.03725 PART 1 C46 1 0.665945 0.734864 0.758775 10.50000 0.08471 0.10916 = 0.09807 -0.01359 -0.01545 -0.00340 PART 2 C46A 1 0.649576 0.750269 0.767912 10.50000 0.10749 0.10468 = 0.10287 -0.02748 -0.00679 -0.00588 PART 1 C47 1 0.673286 0.707118 0.815724 10.50000 0.08886 0.14258 = 0.08960 -0.01542 -0.02629 -0.02909 AFIX 137 H47A 2 0.651459 0.700110 0.836144 10.50000 -1.50000 H47B 2 0.688278 0.717298 0.849655 10.50000 -1.50000 H47C 2 0.684625 0.686927 0.796302 10.50000 -1.50000 AFIX 0 PART 2 C47A 1 0.660913 0.789983 0.754285 10.50000 0.12100 0.10070 = 0.10640 -0.03636 -0.03092 0.00365 AFIX 137 H47D 2 0.663067 0.793827 0.706306 10.50000 -1.50000 H47E 2 0.683099 0.794515 0.775840 10.50000 -1.50000 H47F 2 0.643406 0.805538 0.772495 10.50000 -1.50000 AFIX 0 PART 1 C48 1 0.702381 0.743379 0.726154 10.50000 0.08302 0.08067 = 0.08801 -0.00922 -0.02260 -0.00527 AFIX 137 H48A 2 0.712700 0.722126 0.708963 10.50000 -1.50000 H48B 2 0.717603 0.753457 0.759816 10.50000 -1.50000 H48C 2 0.699247 0.759791 0.689622 10.50000 -1.50000 AFIX 0 PART 2 C48A 1 0.629140 0.747222 0.833556 10.50000 0.11826 0.16057 = 0.11343 -0.03352 0.00931 -0.01485 AFIX 137 H48D 2 0.610806 0.764578 0.834305 10.50000 -1.50000 H48E 2 0.644697 0.750974 0.871245 10.50000 -1.50000 H48F 2 0.618951 0.724179 0.836763 10.50000 -1.50000 AFIX 0 C49 1 0.684607 0.729945 0.778551 10.50000 0.11345 0.12206 = 0.09134 -0.03313 -0.03110 0.00639 AFIX 137 H49A 2 0.679653 0.707005 0.796520 10.50000 -1.50000 H49B 2 0.699235 0.742628 0.809829 10.50000 -1.50000 H49C 2 0.696575 0.727648 0.735875 10.50000 -1.50000 AFIX 0 PART 1 C50 1 0.652380 0.766971 0.791484 10.50000 0.12034 0.14310 = 0.10493 -0.04512 -0.00798 0.00432 AFIX 137 H50A 2 0.637720 0.779530 0.760074 10.50000 -1.50000 H50B 2 0.671723 0.781636 0.804894 10.50000 -1.50000 H50C 2 0.638857 0.760665 0.830792 10.50000 -1.50000 AFIX 0 HKLF 4 1 0 -1 0 0 0 1 -1 0 0 REM zn0513_0m_I 2 2 2 R = New: I422 REM wR2 = 0.1802, GooF = S = 0.994, Restrained GooF = 1.005 for all data REM R1 = 0.0591 for 7396 Fo > 4sig(Fo) and 0.0860 for all 10333 data REM 644 parameters refined using 317 restraints END WGHT 0.1227 0.0000 REM Highest difference peak 0.503, deepest hole -0.384, 1-sigma level 0.050 Q1 1 0.5129 0.7230 0.5742 11.00000 0.05 0.50 Q2 1 0.5220 0.6208 0.5592 11.00000 0.05 0.45 Q3 1 0.5195 0.6677 0.6569 11.00000 0.05 0.38 Q4 1 0.7165 0.7707 0.6212 11.00000 0.05 0.34 Q5 1 0.5201 0.6613 0.5531 11.00000 0.05 0.28 Q6 1 0.5306 0.5424 0.8823 11.00000 0.05 0.25 Q7 1 0.3727 0.6273 0.5000 10.50000 0.05 0.22 Q8 1 0.5702 0.6833 0.5656 11.00000 0.05 0.22 Q9 1 0.7534 0.7289 0.7417 11.00000 0.05 0.21 Q10 1 0.7454 0.7299 0.7467 11.00000 0.05 0.20 Q11 1 0.4841 0.5598 0.9383 11.00000 0.05 0.20 Q12 1 0.2780 0.7677 0.7203 11.00000 0.05 0.19 Q13 1 0.2719 0.7852 0.4547 11.00000 0.05 0.19 Q14 1 0.5023 0.5626 0.8660 11.00000 0.05 0.18 Q15 1 0.2462 0.8449 0.6123 11.00000 0.05 0.17 Q16 1 0.2264 0.7631 0.5988 11.00000 0.05 0.17 Q17 1 0.4249 0.6276 0.5642 11.00000 0.05 0.17 Q18 1 0.4992 0.5220 0.6404 11.00000 0.05 0.17 Q19 1 0.2367 0.7726 0.6166 11.00000 0.05 0.17 Q20 1 0.4190 0.7170 0.5254 11.00000 0.05 0.17 ; _shelx_res_checksum 47552 _shelx_fab_file ; 2 2 0 727.63 1.26 0 4 0 326.13 -6.89 2 4 0 180.92 -5.07 4 4 0 163.20 -4.12 1 5 0 73.38 -10.04 3 5 0 -23.78 -18.95 5 5 0 89.21 -27.13 0 6 0 50.96 -30.75 2 6 0 86.65 -21.11 4 6 0 -78.07 -11.01 6 6 0 -141.25 -15.09 1 7 0 17.18 -24.22 3 7 0 17.87 -27.42 5 7 0 -31.18 -12.92 7 7 0 -1.01 -19.41 0 8 0 -87.63 4.75 2 8 0 -40.65 -3.61 4 8 0 -72.50 -26.21 6 8 0 -80.66 -33.37 8 8 0 19.76 -31.70 1 9 0 -22.78 -81.34 3 9 0 -80.12 -32.01 5 9 0 -60.25 -3.37 7 9 0 -62.24 -2.40 9 9 0 -77.74 1.30 0 10 0 29.35 28.41 2 10 0 -14.92 -10.10 4 10 0 23.82 -55.98 6 10 0 48.62 -55.08 8 10 0 22.47 -35.45 10 10 0 71.00 -11.35 1 11 0 -132.60 -70.56 3 11 0 -121.46 -7.19 5 11 0 -128.82 17.46 7 11 0 -109.51 5.93 9 11 0 -45.25 0.12 11 11 0 -58.19 -24.14 0 12 0 120.67 1.19 2 12 0 94.88 -34.24 4 12 0 62.19 -76.51 6 12 0 120.62 -50.12 8 12 0 88.58 -31.11 10 12 0 70.80 -1.41 12 12 0 44.84 24.02 1 13 0 -188.83 -27.74 3 13 0 -115.82 -1.78 5 13 0 -186.06 6.59 7 13 0 -143.41 10.98 9 13 0 -78.87 4.53 11 13 0 -2.70 -11.68 13 13 0 7.38 -7.96 0 14 0 147.23 -19.21 2 14 0 103.73 -25.36 4 14 0 74.04 -30.02 6 14 0 101.46 -30.69 8 14 0 90.71 -34.55 10 14 0 50.56 -4.94 12 14 0 34.72 12.54 14 14 0 -14.61 7.12 1 15 0 -116.74 -2.84 3 15 0 -117.46 -6.67 5 15 0 -80.67 -7.49 7 15 0 -109.48 2.44 9 15 0 -34.52 10.48 11 15 0 -16.20 -6.02 13 15 0 0.50 -1.74 15 15 0 -14.69 4.65 0 16 0 40.28 -10.47 2 16 0 37.22 -7.82 4 16 0 38.02 -8.24 6 16 0 22.81 -12.77 8 16 0 23.59 -16.05 10 16 0 14.41 -1.73 12 16 0 0.99 8.89 14 16 0 30.39 5.29 16 16 0 9.95 1.00 1 17 0 -48.11 9.34 3 17 0 -37.69 1.62 5 17 0 -43.16 1.11 7 17 0 -32.65 -0.71 9 17 0 -31.28 4.29 11 17 0 -16.13 -2.15 13 17 0 -37.70 1.41 15 17 0 -34.07 4.78 17 17 0 -39.17 16.68 0 18 0 9.48 8.77 2 18 0 31.88 7.09 4 18 0 16.45 -0.93 6 18 0 0.45 -3.10 8 18 0 8.98 -6.76 10 18 0 8.86 -15.83 12 18 0 38.56 0.83 14 18 0 32.18 1.52 16 18 0 40.53 -5.83 18 18 0 16.17 -4.88 1 19 0 -10.95 6.58 3 19 0 -36.75 1.07 5 19 0 -19.37 4.12 7 19 0 -21.83 0.57 9 19 0 -31.20 4.45 11 19 0 -41.23 7.18 13 19 0 -38.29 -5.81 15 19 0 -50.10 9.40 17 19 0 -20.24 18.14 19 19 0 -25.66 17.58 0 20 0 16.49 21.27 2 20 0 5.01 27.32 4 20 0 14.93 10.96 6 20 0 12.66 0.90 8 20 0 16.69 -0.46 10 20 0 49.75 -6.00 12 20 0 36.24 -0.10 14 20 0 35.12 2.03 16 20 0 24.88 1.29 18 20 0 13.22 2.32 20 20 0 17.26 9.87 1 21 0 1.11 0.50 3 21 0 -1.44 -0.92 5 21 0 -22.57 2.88 7 21 0 -26.28 -11.63 9 21 0 -38.01 -9.86 11 21 0 -41.30 -11.95 13 21 0 -23.34 -7.15 15 21 0 -15.77 2.69 17 21 0 -22.65 6.25 19 21 0 9.59 5.25 21 21 0 -6.95 -0.88 0 22 0 12.66 15.88 2 22 0 18.52 18.32 4 22 0 28.43 16.11 6 22 0 38.65 12.30 8 22 0 45.49 19.21 10 22 0 31.39 15.76 12 22 0 36.33 4.04 14 22 0 31.89 -0.19 16 22 0 15.45 2.01 18 22 0 24.97 16.65 20 22 0 16.53 15.36 22 22 0 11.55 10.41 1 23 0 -21.66 11.31 3 23 0 -38.32 5.66 5 23 0 -33.61 -7.85 7 23 0 -38.60 -22.30 9 23 0 -26.19 -37.09 11 23 0 -29.40 -11.99 13 23 0 -18.39 -0.66 15 23 0 -12.95 1.14 17 23 0 2.56 -1.46 19 23 0 -13.44 -5.65 21 23 0 -0.18 -0.21 23 23 0 -15.04 2.43 0 24 0 40.72 4.96 2 24 0 43.04 3.22 4 24 0 38.39 3.71 6 24 0 43.37 18.83 8 24 0 22.13 27.58 10 24 0 27.51 16.87 12 24 0 29.94 0.42 14 24 0 19.63 -1.46 16 24 0 29.89 3.76 18 24 0 3.10 10.95 20 24 0 13.18 14.60 22 24 0 3.17 7.64 24 24 0 9.14 8.01 1 25 0 -43.84 12.51 3 25 0 -28.42 9.56 5 25 0 -30.01 3.45 7 25 0 -27.23 -16.50 9 25 0 -15.54 -16.62 11 25 0 -3.58 -14.28 13 25 0 -12.77 -1.20 15 25 0 -3.86 -0.12 17 25 0 -7.84 -1.92 19 25 0 4.51 -1.60 21 25 0 -1.75 -0.82 23 25 0 -7.46 -1.23 25 25 0 -14.12 -0.61 0 26 0 35.58 -0.45 2 26 0 28.95 -9.12 4 26 0 15.42 -8.49 6 26 0 12.89 -4.26 8 26 0 18.24 6.14 10 26 0 1.61 5.20 12 26 0 12.44 0.75 14 26 0 11.27 0.73 16 26 0 -0.16 1.35 18 26 0 12.69 -0.29 20 26 0 -10.77 9.40 22 26 0 -4.51 11.18 24 26 0 5.74 3.22 26 26 0 3.50 -1.80 1 27 0 -34.62 8.93 3 27 0 -23.03 9.04 5 27 0 -17.42 5.32 7 27 0 -16.10 2.71 9 27 0 -0.13 -1.19 11 27 0 -0.78 -2.11 13 27 0 8.08 0.64 15 27 0 -3.14 8.11 17 27 0 -7.15 5.57 19 27 0 -5.14 -0.62 21 27 0 -3.08 -2.68 23 27 0 6.02 -1.85 25 27 0 -10.74 3.65 27 27 0 -3.94 3.10 0 28 0 18.67 -5.28 2 28 0 15.57 -6.90 4 28 0 3.84 -5.75 6 28 0 10.02 -2.74 8 28 0 -5.05 -2.51 10 28 0 3.76 -2.89 12 28 0 3.67 -4.12 14 28 0 -7.49 -4.69 16 28 0 12.90 -6.30 18 28 0 1.70 1.87 20 28 0 7.92 2.27 22 28 0 -5.08 3.79 24 28 0 -2.77 0.00 26 28 0 5.56 -1.21 28 28 0 4.97 0.66 1 29 0 -14.57 3.33 3 29 0 -10.14 0.93 5 29 0 -6.31 -0.03 7 29 0 -7.31 -3.33 9 29 0 -3.40 1.21 11 29 0 3.92 3.86 13 29 0 -4.09 8.37 15 29 0 -5.13 9.84 17 29 0 -9.28 5.50 19 29 0 -7.98 -0.56 21 29 0 -1.20 -6.38 23 29 0 -2.80 0.88 25 29 0 -0.03 4.33 27 29 0 -1.60 0.00 29 29 0 2.36 0.70 0 30 0 3.71 -7.67 2 30 0 2.25 -3.06 4 30 0 -6.02 0.57 6 30 0 -3.90 1.34 8 30 0 3.30 -2.14 10 30 0 3.15 -3.09 12 30 0 2.47 -0.72 14 30 0 7.97 -6.77 16 30 0 7.04 -4.05 18 30 0 5.48 -2.62 20 30 0 3.88 2.13 22 30 0 4.16 2.38 24 30 0 5.23 -1.56 26 30 0 9.69 -3.47 28 30 0 6.22 -4.63 1 31 0 -6.56 1.22 3 31 0 1.67 0.20 5 31 0 -5.24 -2.94 7 31 0 -0.33 -1.88 9 31 0 -0.10 0.16 11 31 0 -7.10 1.07 13 31 0 -1.12 1.71 15 31 0 -7.57 2.12 17 31 0 -5.15 2.55 19 31 0 -2.40 0.72 21 31 0 -5.53 -5.93 23 31 0 3.62 -3.76 25 31 0 -3.35 0.43 27 31 0 5.65 1.56 0 32 0 7.97 -1.43 2 32 0 8.34 -1.90 4 32 0 3.56 2.97 6 32 0 5.09 3.61 8 32 0 4.19 2.66 10 32 0 7.98 0.62 12 32 0 8.14 -2.57 14 32 0 7.30 -1.65 16 32 0 6.85 -2.23 18 32 0 0.77 -0.90 20 32 0 3.32 0.56 22 32 0 -0.17 3.21 24 32 0 2.10 -0.91 26 32 0 3.86 -2.35 1 33 0 -0.35 0.44 3 33 0 -0.31 -4.47 5 33 0 1.70 -6.15 7 33 0 -5.82 -6.99 9 33 0 -6.08 -6.78 11 33 0 -6.43 -2.14 13 33 0 -5.51 -0.45 15 33 0 -2.00 -3.79 17 33 0 -7.30 0.28 19 33 0 1.13 -1.13 21 33 0 3.03 -4.08 23 33 0 1.76 -3.17 25 33 0 -0.12 -1.55 0 34 0 17.68 -1.22 2 34 0 4.18 1.89 4 34 0 7.39 5.84 6 34 0 10.06 9.61 8 34 0 11.69 8.42 10 34 0 9.35 2.93 12 34 0 7.72 -0.12 14 34 0 6.88 -1.01 16 34 0 5.46 1.29 18 34 0 -3.28 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2.18 11 14 17 -6.31 -0.54 9 14 17 -14.90 2.21 7 14 17 -3.72 5.58 5 14 17 -9.05 -2.55 3 14 17 -0.29 2.22 1 14 17 0.12 -0.44 14 15 17 0.17 -2.81 12 15 17 9.39 -0.45 10 15 17 16.66 4.54 8 15 17 6.57 1.55 6 15 17 3.93 3.56 4 15 17 -2.18 -0.25 2 15 17 -3.97 3.62 0 15 17 0.23 4.09 15 16 17 0.28 5.11 13 16 17 -6.21 0.87 11 16 17 -16.34 0.50 9 16 17 -6.89 1.16 7 16 17 -9.76 1.59 5 16 17 -0.69 7.68 3 16 17 5.10 -3.21 1 16 17 3.47 -2.86 16 17 17 -1.98 -7.25 14 17 17 2.33 -6.27 12 17 17 6.58 -4.36 10 17 17 8.12 -2.36 8 17 17 5.86 -3.45 6 17 17 0.23 -3.57 4 17 17 -9.75 4.19 2 17 17 -7.01 5.53 0 17 17 -5.12 1.47 17 18 17 1.32 1.57 15 18 17 1.62 0.43 13 18 17 -3.67 3.99 11 18 17 -3.06 -0.97 9 18 17 -3.87 0.36 7 18 17 -1.74 3.31 5 18 17 1.38 0.64 3 18 17 9.74 -0.44 1 18 17 0.01 -4.46 18 19 17 -5.66 -2.54 16 19 17 -2.60 -1.29 14 19 17 6.44 -9.51 12 19 17 6.11 -3.82 10 19 17 0.86 -5.84 8 19 17 -2.40 -7.04 6 19 17 -1.46 -0.60 4 19 17 -7.09 2.15 2 19 17 -4.12 6.75 0 19 17 0.00 -0.65 17 20 17 3.53 -1.54 15 20 17 -3.55 0.60 13 20 17 -3.44 -2.38 11 20 17 -0.88 -4.91 9 20 17 0.08 -3.65 7 20 17 0.96 5.29 5 20 17 2.88 2.60 3 20 17 -0.28 -5.09 1 20 17 -2.02 3.69 16 21 17 -1.11 0.76 14 21 17 3.71 0.49 12 21 17 2.12 -5.58 10 21 17 5.89 -1.54 8 21 17 0.33 -2.11 6 21 17 -2.26 -2.57 4 21 17 -1.30 7.74 2 21 17 5.07 2.43 0 21 17 4.81 0.36 15 22 17 0.67 -2.01 13 22 17 6.42 -4.32 11 22 17 3.26 -5.59 9 22 17 0.02 -0.84 7 22 17 4.44 -3.11 5 22 17 -2.17 -2.36 3 22 17 -6.87 3.20 1 22 17 -7.78 2.42 12 23 17 -6.87 -1.09 10 23 17 0.44 -3.36 8 23 17 -0.42 2.29 6 23 17 0.21 5.45 4 23 17 7.99 4.29 2 23 17 9.32 -0.17 0 23 17 9.95 -0.74 11 24 17 3.92 2.14 9 24 17 4.06 -2.86 7 24 17 -1.17 -2.30 5 24 17 -4.26 -5.43 3 24 17 -9.82 -0.98 1 24 17 -7.00 2.46 8 25 17 -3.47 1.42 6 25 17 5.95 3.67 4 25 17 10.07 8.87 2 25 17 11.05 2.70 0 25 17 9.90 0.17 5 26 17 -6.25 -4.86 3 26 17 -3.85 -5.28 1 26 17 -8.43 -1.09 0 0 18 -0.07 0.76 1 1 18 7.71 0.25 0 2 18 -10.43 -0.27 2 2 18 4.77 -0.81 1 3 18 4.84 -0.50 3 3 18 -0.46 2.13 2 4 18 -0.75 -1.47 0 4 18 2.95 0.00 4 4 18 -0.35 -3.13 3 5 18 -0.78 0.04 1 5 18 2.03 2.27 5 5 18 -2.08 0.10 4 6 18 -0.14 -2.23 2 6 18 -0.85 -2.31 0 6 18 -0.93 -1.07 6 6 18 12.08 -1.34 5 7 18 -11.11 -1.11 3 7 18 -1.94 1.93 1 7 18 -1.78 -0.58 7 7 18 -4.13 -2.38 6 8 18 0.20 1.55 4 8 18 0.97 -1.48 2 8 18 -6.14 0.02 0 8 18 3.54 -3.35 8 8 18 -2.04 -0.65 7 9 18 4.86 -0.18 5 9 18 -2.11 0.99 3 9 18 0.17 -1.79 1 9 18 -4.40 -1.28 9 9 18 -0.89 2.26 8 10 18 -5.42 1.73 6 10 18 -3.81 2.98 4 10 18 -1.41 0.00 2 10 18 -0.88 1.22 0 10 18 0.00 1.46 10 10 18 1.82 -0.99 9 11 18 9.37 -1.37 7 11 18 -2.10 3.61 5 11 18 -4.15 5.55 3 11 18 -3.26 -0.75 1 11 18 -0.10 1.29 11 11 18 6.50 -0.82 10 12 18 -0.28 8.26 8 12 18 3.88 3.48 6 12 18 -1.17 -0.52 4 12 18 2.10 0.21 2 12 18 -4.01 -0.41 0 12 18 -4.97 0.49 12 12 18 -0.18 -1.51 11 13 18 2.39 -0.96 9 13 18 -5.85 1.17 7 13 18 0.04 4.19 5 13 18 -7.45 2.74 3 13 18 -1.93 3.77 1 13 18 2.97 -2.94 13 13 18 -1.73 3.36 12 14 18 4.74 0.96 10 14 18 2.64 2.01 8 14 18 3.30 -1.62 6 14 18 1.06 0.51 4 14 18 -1.83 1.66 2 14 18 1.36 1.66 0 14 18 -5.63 2.54 14 14 18 2.39 -0.62 13 15 18 -2.26 0.52 11 15 18 0.28 3.09 9 15 18 -0.41 1.53 7 15 18 -1.96 3.85 5 15 18 1.43 2.90 3 15 18 -8.64 1.84 1 15 18 2.59 2.10 15 15 18 -4.40 -1.13 14 16 18 4.16 0.63 12 16 18 -6.08 -3.29 10 16 18 -4.26 -1.35 8 16 18 -2.52 -0.23 6 16 18 -5.36 4.08 4 16 18 1.68 -4.54 2 16 18 -1.02 -0.01 0 16 18 -1.29 0.07 16 16 18 1.60 2.25 15 17 18 -4.06 0.29 13 17 18 6.91 -1.11 11 17 18 6.77 -3.11 9 17 18 3.85 2.89 7 17 18 1.74 -5.31 5 17 18 -3.86 -0.26 3 17 18 1.25 4.46 1 17 18 -0.71 -3.62 17 17 18 -3.65 0.04 16 18 18 2.63 -1.36 14 18 18 -6.72 1.34 12 18 18 -6.16 -0.40 10 18 18 -7.05 -8.50 8 18 18 -6.55 1.74 6 18 18 -4.37 -2.01 4 18 18 -3.04 -1.88 2 18 18 -4.24 -0.34 0 18 18 2.54 -0.24 13 19 18 4.79 -4.59 11 19 18 6.46 1.72 9 19 18 2.77 0.52 7 19 18 3.19 1.02 5 19 18 2.69 3.28 3 19 18 4.27 4.00 1 19 18 0.82 2.27 12 20 18 -7.06 0.71 10 20 18 -0.46 -7.86 8 20 18 -5.52 -7.57 6 20 18 -5.57 -0.41 4 20 18 -6.70 -6.68 2 20 18 -9.28 -0.61 0 20 18 -2.91 -1.55 11 21 18 1.61 0.40 9 21 18 0.32 3.88 7 21 18 0.40 -5.34 5 21 18 0.71 1.30 3 21 18 8.42 4.04 1 21 18 4.37 -1.62 10 22 18 -2.46 -0.14 8 22 18 1.00 -0.29 6 22 18 3.52 5.05 4 22 18 2.12 6.35 2 22 18 -4.66 -0.23 0 22 18 -5.76 -1.47 7 23 18 -4.75 -2.82 5 23 18 -6.91 -5.18 3 23 18 -3.62 0.11 1 23 18 4.53 -1.04 2 24 18 1.72 3.13 0 24 18 1.28 0.71 0 1 19 0.57 1.13 1 2 19 -2.50 -1.42 2 3 19 1.48 3.44 0 3 19 1.28 3.16 3 4 19 -1.32 -1.14 1 4 19 -4.16 -3.95 4 5 19 -3.24 2.03 2 5 19 -1.76 5.14 0 5 19 4.76 1.12 5 6 19 -3.26 -0.47 3 6 19 0.70 -4.24 1 6 19 -4.59 -4.81 6 7 19 -3.40 3.94 4 7 19 -3.37 -3.81 2 7 19 -2.35 2.93 0 7 19 -0.38 -0.26 7 8 19 -2.50 1.55 5 8 19 -1.96 -0.75 3 8 19 1.75 2.02 1 8 19 1.35 -3.38 8 9 19 0.29 -1.77 6 9 19 0.19 -2.09 4 9 19 -7.43 -1.37 2 9 19 -8.01 0.32 0 9 19 -2.70 -0.35 9 10 19 0.53 -0.23 7 10 19 0.00 -0.12 5 10 19 1.86 0.01 3 10 19 3.53 -1.95 1 10 19 2.19 -0.79 10 11 19 6.60 2.87 8 11 19 2.55 0.42 6 11 19 -0.30 -0.73 4 11 19 -7.96 -2.77 2 11 19 -7.42 -1.38 0 11 19 2.24 -1.03 11 12 19 0.60 3.45 9 12 19 5.72 -4.38 7 12 19 1.17 1.59 5 12 19 0.97 0.79 3 12 19 5.43 2.25 1 12 19 -0.53 0.10 12 13 19 6.26 -4.33 10 13 19 4.34 -2.76 8 13 19 3.11 2.72 6 13 19 0.39 -4.08 4 13 19 -1.33 1.72 2 13 19 1.21 1.58 0 13 19 4.08 1.71 13 14 19 2.32 0.70 11 14 19 6.48 -2.31 9 14 19 0.59 -1.06 7 14 19 -0.14 2.98 5 14 19 -0.62 0.24 3 14 19 -1.79 -5.88 1 14 19 -5.69 -1.53 14 15 19 0.91 1.51 12 15 19 -1.43 1.96 10 15 19 8.80 1.64 8 15 19 -0.03 -3.27 6 15 19 2.42 -0.23 4 15 19 4.89 2.25 2 15 19 5.76 3.71 0 15 19 7.76 -0.61 13 16 19 3.32 -5.03 11 16 19 -2.95 -7.26 9 16 19 -1.01 -6.19 7 16 19 1.30 -4.07 5 16 19 -1.59 -4.05 3 16 19 -1.57 -1.14 1 16 19 -9.12 2.31 12 17 19 4.54 2.66 10 17 19 7.65 3.01 8 17 19 3.76 1.71 6 17 19 -0.63 1.09 4 17 19 -0.48 4.67 2 17 19 -0.54 -5.75 0 17 19 1.39 -1.31 11 18 19 -6.09 -4.69 9 18 19 -5.27 -6.48 7 18 19 2.36 -7.90 5 18 19 0.74 -4.47 3 18 19 1.11 4.36 1 18 19 6.10 4.38 8 19 19 1.52 -0.42 6 19 19 0.77 3.94 4 19 19 -6.03 -5.91 2 19 19 -13.95 -9.51 0 19 19 -19.08 -1.97 5 20 19 -0.07 -2.40 3 20 19 5.56 7.28 1 20 19 16.56 7.14 2 21 19 -10.15 -7.60 0 21 19 -19.32 -0.72 0 0 20 13.83 2.48 1 1 20 -3.21 -0.59 0 2 20 2.30 0.25 2 2 20 3.87 2.17 1 3 20 1.94 2.48 3 3 20 1.78 -0.75 2 4 20 -2.48 -3.59 0 4 20 1.93 1.31 4 4 20 2.86 -0.19 3 5 20 -2.28 -0.13 1 5 20 0.91 -0.32 5 5 20 -1.82 0.06 4 6 20 -5.35 -0.22 2 6 20 -2.63 2.80 0 6 20 2.69 0.59 6 6 20 -2.82 1.95 5 7 20 1.05 1.64 3 7 20 3.44 -1.67 1 7 20 -1.00 -4.07 7 7 20 -4.41 1.82 6 8 20 -6.78 -2.39 4 8 20 -6.13 -2.36 2 8 20 -1.31 -1.74 0 8 20 -2.07 2.52 8 8 20 -1.05 0.40 7 9 20 -0.20 -0.83 5 9 20 -2.68 -1.15 3 9 20 -0.19 -0.37 1 9 20 0.24 -2.67 9 9 20 1.04 -2.04 8 10 20 -5.13 0.68 6 10 20 -2.73 2.11 4 10 20 -2.51 -0.73 2 10 20 0.94 0.05 0 10 20 -1.41 0.98 10 10 20 2.36 9.61 9 11 20 3.14 -0.50 7 11 20 -2.17 -0.02 5 11 20 6.15 0.45 3 11 20 2.94 -2.36 1 11 20 1.51 -1.13 11 11 20 -0.92 -5.15 10 12 20 -1.87 0.61 8 12 20 0.40 1.01 6 12 20 -5.72 -1.52 4 12 20 -4.43 0.41 2 12 20 0.35 4.88 0 12 20 0.56 4.16 12 12 20 3.86 3.89 11 13 20 3.81 -0.63 9 13 20 -1.95 -1.47 7 13 20 1.49 -2.13 5 13 20 2.57 1.52 3 13 20 4.66 0.53 1 13 20 1.87 -9.41 10 14 20 1.77 -0.61 8 14 20 3.64 1.22 6 14 20 7.40 -1.60 4 14 20 1.04 -0.86 2 14 20 -0.70 4.71 0 14 20 1.15 8.79 7 15 20 -2.60 0.44 5 15 20 -2.22 5.86 3 15 20 -1.47 -0.08 1 15 20 6.89 0.85 6 16 20 1.61 -2.42 4 16 20 3.65 -2.27 2 16 20 0.60 -0.56 0 16 20 -5.84 1.08 3 17 20 1.59 3.50 1 17 20 4.26 0.29 0 1 21 2.31 -0.41 1 2 21 -0.07 0.58 2 3 21 1.76 0.39 0 3 21 6.31 -0.52 3 4 21 -0.50 2.97 1 4 21 -1.39 0.07 4 5 21 0.53 -5.63 2 5 21 2.16 -3.29 0 5 21 0.82 1.50 5 6 21 -1.57 9.27 3 6 21 1.45 3.23 1 6 21 4.10 2.44 6 7 21 0.87 -10.76 4 7 21 2.39 -8.35 2 7 21 -3.29 -2.08 0 7 21 -3.94 -0.23 7 8 21 -0.44 6.40 5 8 21 -3.87 3.82 3 8 21 0.54 5.12 1 8 21 4.98 -0.60 8 9 21 0.74 1.32 6 9 21 5.23 0.28 4 9 21 2.87 1.69 2 9 21 0.08 -1.19 0 9 21 0.41 -0.77 5 10 21 -1.96 -3.88 3 10 21 -0.25 -3.78 1 10 21 3.01 1.36 4 11 21 3.21 4.10 2 11 21 1.18 2.37 0 11 21 1.13 0.31 1 12 21 1.66 -4.18 1 1 0 -555.69 1.22 0 2 0 876.49 -4.60 1 3 0 20.30 -20.21 3 3 0 113.61 -28.98 30 30 0 0.65 -0.15 29 31 0 4.99 -1.50 28 32 0 -1.45 -3.36 27 33 0 2.32 -0.80 21 37 0 -2.05 4.31 17 39 0 -4.54 -3.65 14 40 0 -4.76 0.81 11 41 0 -6.31 0.05 6 42 0 -2.47 -0.32 8 42 0 -0.81 1.28 0 1 1 236.96 -9.57 24 35 1 -2.38 -1.96 23 36 1 2.40 3.14 19 38 1 -0.08 0.75 15 40 1 5.45 0.27 12 41 1 2.47 2.74 7 42 1 3.39 1.64 30 30 2 4.39 0.09 29 31 2 -0.58 -0.75 28 32 2 0.13 -1.52 22 36 2 3.02 -1.65 21 37 2 -1.74 -3.36 17 39 2 -0.57 1.61 14 40 2 2.85 3.24 11 41 2 2.57 4.03 4 42 2 0.42 0.84 6 42 2 0.46 0.30 26 33 3 1.43 1.54 25 34 3 -1.62 -2.56 20 37 3 0.67 -4.07 16 39 3 0.24 -2.47 13 40 3 0.11 0.67 10 41 3 -0.69 1.03 1 42 3 -3.36 0.12 3 42 3 -5.68 -1.00 5 42 3 -4.89 1.00 23 35 4 1.56 -6.48 18 38 4 0.79 -3.63 15 39 4 0.87 2.16 12 40 4 2.98 -3.91 9 41 4 -1.93 -1.37 0 42 4 -2.19 0.84 2 42 4 -2.23 -0.31 22 35 5 1.71 3.32 17 38 5 -5.27 -4.46 14 39 5 2.84 -2.66 11 40 5 -2.90 -0.60 6 41 5 2.29 -0.24 29 29 6 1.18 0.70 28 30 6 -0.30 3.11 27 31 6 -0.29 2.26 21 35 6 2.92 3.27 13 39 6 0.99 2.67 8 40 6 -2.81 -2.67 1 41 6 -0.19 -3.29 3 41 6 0.92 -3.46 28 29 7 1.66 -0.55 27 30 7 -2.38 0.15 26 31 7 2.42 -0.32 20 35 7 0.72 -0.58 16 37 7 -0.18 -0.19 13 38 7 -3.77 2.36 10 39 7 -3.36 -2.63 5 40 7 4.09 -2.56 28 28 8 4.50 -2.64 27 29 8 -5.18 -3.63 26 30 8 5.69 2.50 25 31 8 -1.66 0.10 19 35 8 3.46 0.76 12 38 8 -4.55 -4.22 7 39 8 -2.91 -5.12 27 28 9 -2.27 -1.27 26 29 9 1.16 -1.10 25 30 9 -0.54 -1.70 19 34 9 3.59 3.13 15 36 9 -0.38 -0.12 12 37 9 -0.32 0.91 9 38 9 3.16 -1.94 0 39 9 -1.36 -1.10 2 39 9 -2.70 -1.24 19 33 10 -1.90 0.29 15 35 10 -3.36 2.84 12 36 10 -1.69 3.68 9 37 10 1.29 2.53 0 38 10 -9.46 0.76 2 38 10 -1.85 4.78 20 31 11 0.35 0.24 16 33 11 -0.46 -2.63 12 35 11 2.46 1.53 9 36 11 -4.01 4.38 0 37 11 2.89 1.01 2 37 11 3.76 2.09 23 27 12 -3.81 -1.95 22 28 12 3.73 4.20 21 29 12 -0.08 -3.62 16 32 12 2.94 3.72 7 35 12 -0.65 -1.84 18 29 13 -5.85 0.39 17 30 13 0.10 -2.88 13 32 13 -0.57 0.44 10 33 13 2.20 -0.66 5 34 13 2.69 -2.17 21 25 14 2.39 2.18 20 26 14 -4.02 -0.89 19 27 14 -1.96 -0.68 15 29 14 -0.20 -0.30 14 30 14 -3.40 -1.38 11 31 14 3.98 1.13 8 32 14 0.56 -7.25 1 33 14 -1.50 0.89 3 33 14 1.16 -3.73 17 26 15 -8.53 2.97 16 27 15 -1.02 -1.31 12 29 15 1.06 0.65 9 30 15 -0.06 -2.68 0 31 15 0.02 -0.94 2 31 15 0.59 0.71 4 31 15 -3.35 -0.94 15 25 16 -1.22 -3.00 14 26 16 -2.84 -1.64 11 27 16 -1.66 1.92 8 28 16 1.55 -3.18 1 29 16 -2.16 -0.09 3 29 16 -1.18 -4.81 5 29 16 -1.98 -4.84 14 23 17 -4.84 -3.28 13 24 17 7.19 0.34 10 25 17 -0.40 -0.75 7 26 17 0.81 -2.95 0 27 17 8.34 -1.13 2 27 17 4.21 -3.39 4 27 17 4.33 4.63 15 19 18 -1.40 1.05 14 20 18 -0.17 2.06 13 21 18 3.11 -2.55 9 23 18 -0.63 -3.69 4 24 18 6.88 0.74 6 24 18 6.94 5.41 15 16 19 -0.83 0.71 10 19 19 5.89 -1.22 7 20 19 -0.48 -4.79 9 20 19 -3.79 -2.15 4 21 19 -3.89 -2.90 6 21 19 -0.98 0.47 13 13 20 3.57 -1.05 9 15 20 -1.27 -0.91 8 16 20 5.67 -1.83 5 17 20 -0.61 1.02 7 17 20 2.10 2.42 0 18 20 -3.42 -0.33 2 18 20 -1.61 -1.64 7 10 21 -4.19 -3.19 9 10 21 -3.14 -0.55 6 11 21 3.08 4.39 8 11 21 4.42 -2.13 3 12 21 1.30 -1.62 5 12 21 -3.16 -5.60 0 13 21 1.21 1.62 2 13 21 0.74 1.29 4 13 21 2.73 1.55 0 0 22 -4.40 2.57 1 1 22 6.94 1.05 0 2 22 -7.33 -0.35 2 2 22 -4.19 0.33 1 3 22 5.94 1.41 3 3 22 5.43 -0.42 0 4 22 -5.14 -1.37 2 4 22 -0.49 -0.08 1 5 22 1.50 0.99 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 171020) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 -0.003 731 202 ' ' 2 -0.010 0.269 0.501 11751 1185 ' ' 3 0.212 0.212 0.000 80 15 ' ' 4 0.212 0.788 1.000 80 16 ' ' 5 0.288 0.288 0.500 80 17 ' ' 6 0.288 0.712 0.500 80 16 ' ' 7 0.500 0.500 0.508 731 202 ' ' 8 0.712 0.288 0.500 80 16 ' ' 9 0.712 0.712 0.500 80 15 ' ' 10 0.788 0.212 0.000 80 16 ' ' 11 0.788 0.788 1.000 80 17 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 1 0 1.429 0 2 0 2.022 1 3 0 3.198 3 3 0 4.292 0 1 1 2.197 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL zn0513_0m_a I 4 2 2 R = 0.12 CELL 38.0210 38.0210 19.7020 90.00 90.00 90.00 SPGR I422 # Solvent Accessible Volume = 13863 # Electrons Found in S.A.V. = 1678 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 1.000 0.500 0.000 ! 4.13 eA-3 C102 0.286 0.313 0.447 ! 1.98 eA-3 C103 0.088 1.000 0.000 ! 1.94 eA-3 Q104 0.739 0.225 0.104 ! 1.77 eA-3 C105 0.708 0.258 0.423 ! 1.67 eA-3 C106 0.057 0.959 0.096 ! 1.39 eA-3 C107 0.058 0.970 0.057 ! 1.37 eA-3 C108 0.423 0.033 0.221 ! 1.27 eA-3 C109 0.525 0.467 0.438 ! 1.25 eA-3 C110 0.523 0.925 0.166 ! 1.25 eA-3 C111 0.973 0.980 0.059 ! 1.23 eA-3 C112 0.062 0.988 0.000 ! 1.16 eA-3 C113 0.567 0.032 0.127 ! 1.16 eA-3 C114 0.524 0.913 0.238 ! 1.15 eA-3 C115 0.015 0.053 0.023 ! 1.14 eA-3 C116 1.001 0.500 0.252 ! 1.11 eA-3 C117 0.016 0.423 0.051 ! 1.09 eA-3 Q118 0.815 0.342 0.154 ! 1.09 eA-3 C119 0.429 0.953 0.233 ! 1.09 eA-3 Q120 0.852 0.091 0.420 ! 1.05 eA-3 C121 0.512 0.095 0.102 ! 1.03 eA-3 C122 0.515 0.913 0.777 ! 1.02 eA-3 C123 0.015 0.413 0.277 ! 1.02 eA-3 C124 0.925 0.531 0.248 ! 1.01 eA-3 C125 0.462 0.518 0.418 ! 1.00 eA-3 C126 0.991 0.556 0.094 ! 0.97 eA-3 C127 0.456 0.476 0.303 ! 0.97 eA-3 C128 0.515 0.448 0.364 ! 0.96 eA-3 C129 0.534 0.933 0.680 ! 0.96 eA-3 C130 0.034 0.433 0.180 ! 0.96 eA-3 C131 0.072 0.451 0.310 ! 0.96 eA-3 C132 0.918 0.526 0.062 ! 0.95 eA-3 C133 0.994 0.560 0.233 ! 0.94 eA-3 C134 0.505 0.442 0.433 ! 0.94 eA-3 C135 0.947 0.987 0.857 ! 0.93 eA-3 C136 0.994 0.560 0.755 ! 0.93 eA-3 C137 0.521 0.913 0.124 ! 0.92 eA-3 C138 0.923 0.328 0.194 ! 0.92 eA-3 C139 0.425 0.034 0.799 ! 0.91 eA-3 C140 0.968 0.975 0.221 ! 0.91 eA-3 C141 0.468 0.475 0.721 ! 0.91 eA-3 Q142 0.522 0.381 0.459 ! 0.90 eA-3 C143 0.008 0.969 0.189 ! 0.89 eA-3 C144 0.489 0.926 0.110 ! 0.86 eA-3 C145 0.032 0.977 0.777 ! 0.82 eA-3 C146 0.495 0.063 0.113 ! 0.82 eA-3 C147 0.035 0.442 0.418 ! 0.80 eA-3 C148 0.992 0.561 0.139 ! 0.80 eA-3 C149 0.924 0.608 0.109 ! 0.78 eA-3 C150 0.428 0.039 0.131 ! 0.78 eA-3 C151 0.424 0.030 0.015 ! 0.77 eA-3 C152 0.924 0.530 0.515 ! 0.77 eA-3 C153 0.994 0.554 0.447 ! 0.77 eA-3 C154 0.018 0.561 0.361 ! 0.76 eA-3 C155 0.930 0.610 0.225 ! 0.76 eA-3 C156 0.029 0.414 0.338 ! 0.75 eA-3 C157 1.000 0.586 0.151 ! 0.75 eA-3 C158 0.982 0.974 0.135 ! 0.74 eA-3 C159 0.047 0.958 0.236 ! 0.73 eA-3 C160 0.556 0.032 0.299 ! 0.73 eA-3 C161 0.048 0.445 0.350 ! 0.73 eA-3 C162 0.351 0.091 0.151 ! 0.72 eA-3 C163 0.618 0.919 0.144 ! 0.72 eA-3 C164 0.956 0.416 0.030 ! 0.72 eA-3 C165 0.985 0.973 0.269 ! 0.71 eA-3 C166 0.124 0.422 0.364 ! 0.71 eA-3 C167 0.430 0.031 0.449 ! 0.70 eA-3 Q168 0.715 0.984 0.063 ! 0.70 eA-3 C169 0.493 0.063 0.466 ! 0.70 eA-3 C170 0.984 0.550 0.348 ! 0.69 eA-3 C171 0.352 0.078 0.115 ! 0.69 eA-3 C172 0.008 0.583 0.025 ! 0.69 eA-3 C173 0.848 0.570 0.313 ! 0.68 eA-3 C174 0.420 0.851 0.610 ! 0.68 eA-3 Q175 0.975 0.055 0.214 ! 0.67 eA-3 C176 0.540 0.923 0.402 ! 0.67 eA-3 C177 0.930 0.336 0.127 ! 0.67 eA-3 Q178 0.529 0.471 0.136 ! 0.66 eA-3 C179 0.950 0.999 0.213 ! 0.65 eA-3 C180 0.127 0.577 0.642 ! 0.64 eA-3 C181 0.545 0.453 0.351 ! 0.62 eA-3 C182 0.091 0.618 0.091 ! 0.62 eA-3 C183 0.386 0.034 0.235 ! 0.62 eA-3 C184 0.934 0.451 0.214 ! 0.62 eA-3 C185 0.505 0.088 0.033 ! 0.61 eA-3 C186 0.463 0.917 0.194 ! 0.61 eA-3 C187 0.461 0.509 0.220 ! 0.61 eA-3 C188 0.602 0.912 0.103 ! 0.61 eA-3 C189 0.914 0.303 0.226 ! 0.60 eA-3 C190 0.539 0.914-0.005 ! 0.60 eA-3 C191 0.323 0.946 0.197 ! 0.60 eA-3 C192 0.612 0.931 0.492 ! 0.60 eA-3 C193 0.627 0.094 0.189 ! 0.59 eA-3 Q194 0.645 0.838 0.112 ! 0.59 eA-3 C195 0.520 0.071-0.001 ! 0.59 eA-3 C196 0.423 0.957 0.993 ! 0.59 eA-3 C197 0.029 0.971 0.259 ! 0.58 eA-3 C198 0.500 0.505 0.402 ! 0.58 eA-3 C199 0.944 0.629 0.231 ! 0.58 eA-3 ) ; _shelx_fab_checksum 89194 _platon_squeeze_details ? _platon_squeeze_special_details ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 -0.003 731 202 ' ' 2 -0.010 0.269 0.501 11751 1185 ' ' 3 0.212 0.212 0.000 80 15 ' ' 4 0.212 0.788 1.000 80 16 ' ' 5 0.288 0.288 0.500 80 17 ' ' 6 0.288 0.712 0.500 80 16 ' ' 7 0.500 0.500 0.508 731 202 ' ' 8 0.712 0.288 0.500 80 16 ' ' 9 0.712 0.712 0.500 80 15 ' ' 10 0.788 0.212 0.000 80 16 ' ' 11 0.788 0.788 1.000 80 17 ' ' _platon_squeeze_void_probe_radius 1.20 _olex2_submission_special_instructions 'No special instructions were received' loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.592(14) 2 0.408(14) ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-1-HBra _database_code_depnum_ccdc_archive 'CCDC 2240657' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2023-08-09 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; # start Validation Reply Form _vrf_THETM01_Ti16L4-1-HBa ; PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5558 RESPONSE: A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data parameter ratio that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this. ; _vrf_PLAT911_Ti16L4-1-HBa ; PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.556 2315 Report RESPONSE: The two diffraction points are weak. ; _vrf_PLAT341_Ti16L4-1-HBa ; PROBLEM:Low Bond Precision on C-C Bonds ............... 0.02364 Ang. RESPONSE: There are many disordered tert-butyl groups,. ; _vrf_PLAT084_Ti16L4-1-HBa ; PROBLEM:High wR2 Value (i.e. > 0.25) ................... 0.38 Report. RESPONSE: There are many disordered tert-butyl groups, and the crystal diffraction point is poor. ; # end Validation Reply Form _audit_creation_date 2023-02-04 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _shelxl_version_number 2013-2 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety '2(C378 H448 Br4 O74 Ti16)' _chemical_formula_sum 'C756 H896 Br8 O148 Ti32' _chemical_formula_weight 14522.75 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 39.278(7) _cell_length_b 32.838(6) _cell_length_c 37.800(6) _cell_angle_alpha 90 _cell_angle_beta 115.147(5) _cell_angle_gamma 90 _cell_volume 44135(13) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5312 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 50.974 _cell_measurement_theta_min 2.348 _shelx_estimated_absorpt_T_max 0.560 _shelx_estimated_absorpt_T_min 0.408 _exptl_absorpt_coefficient_mu 2.186 _exptl_absorpt_correction_T_max 0.485 _exptl_absorpt_correction_T_min 0.320 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn 1.093 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 15200 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_unetI/netI 0.1118 _diffrn_reflns_Laue_measured_fraction_full 0.753 _diffrn_reflns_Laue_measured_fraction_max 0.948 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_h_min -43 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 42512 _diffrn_reflns_point_group_measured_fraction_full 0.753 _diffrn_reflns_point_group_measured_fraction_max 0.948 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 48.177 _diffrn_reflns_theta_min 1.593 _diffrn_ambient_temperature 150.00 _diffrn_detector 'Image Plate' _diffrn_detector_area_resol_mean ? _diffrn_detector_type 'Rigaku IP' _diffrn_measured_fraction_theta_full 0.753 _diffrn_measured_fraction_theta_max 0.948 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku R-AXIS Spider' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 2.86 _diffrn_source_power 0.1997996 _diffrn_source_target Mo _diffrn_source_voltage 69.86 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 25585 _reflns_number_total 42512 _reflns_special_details ; Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.40C (?, 2016)' _computing_data_collection 'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)' _computing_data_reduction 'SAINT V8.40C (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2013/2 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 1.210 _refine_diff_density_min -0.893 _refine_diff_density_rms 0.133 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.206 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2318 _refine_ls_number_reflns 42512 _refine_ls_number_restraints 1936 _refine_ls_R_factor_all 0.1732 _refine_ls_R_factor_gt 0.1388 _refine_ls_restrained_S_all 1.217 _refine_ls_shift/su_max 0.025 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+150.0000P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3612 _refine_ls_wR_factor_ref 0.3814 _refine_special_details ; Refined as a 2-component twin. ; _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.636(2) 0.364(2) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 3. Restrained distances C041-C01R = C041-C46 = C041-C10 = C041-C11 1.54 with sigma of 0.01 C58-C054 = C58-C44 = C58-C8 = C58-C30 1.54 with sigma of 0.01 C37-C49 1.45 with sigma of 0.01 C9-C49 2.2 with sigma of 0.01 C28-C49 2.2 with sigma of 0.01 C52-C26 2.2 with sigma of 0.01 C24-C6 2.2 with sigma of 0.01 C32-C24 2.2 with sigma of 0.01 C30-C8 2.2 with sigma of 0.01 C19-C54 2.2 with sigma of 0.01 C36-C04J 1.54 with sigma of 0.01 C61-C35 = C35-C03A = C31-C35 = C22-C35 1.54 with sigma of 0.01 C2-C4 1.54 with sigma of 0.01 C41-C12 = C41-C14 = C41-C15 1.54 with sigma of 0.01 C17-C38 1.54 with sigma of 0.01 C1-C5 1.5 with sigma of 0.01 C5-C3 1.5 with sigma of 0.01 C1-C3 2.5 with sigma of 0.01 O2-C5 1.5 with sigma of 0.01 C3A-C2A 1.5 with sigma of 0.01 O3-C2A 2.2 with sigma of 0.01 C1A-C2A 1.5 with sigma of 0.01 O1-C1 2.2 with sigma of 0.01 O1A-C1A 2.2 with sigma of 0.01 O1A-C2A 1.5 with sigma of 0.01 C28-C37 1.5 with sigma of 0.01 C16-C23 2.5 with sigma of 0.01 C61A-C35 1.5 with sigma of 0.01 H042-H50A 2 with sigma of 0.01 H30B-H44B 2 with sigma of 0.01 H03P-H69A 2 with sigma of 0.01 H42C-H45B 2 with sigma of 0.01 C44-C8 \\sim C8-C30 \\sim C44-C30 with sigma of 0.01 C41-C15 \\sim C41-C33 with sigma of 0.02 C41-C12 \\sim C41-C39 with sigma of 0.02 C41-C14 \\sim C41-C43 with sigma of 0.02 C7-C19 \\sim C7-C52 with sigma of 0.02 C7-C51 \\sim C7-C53 with sigma of 0.02 C7-C54 \\sim C7-C26 with sigma of 0.02 C48-C62 \\sim C48-C6 with sigma of 0.02 C48-C18 \\sim C48-C32 with sigma of 0.02 C48-C25 \\sim C48-C24 with sigma of 0.02 C18-C62 \\sim C62-C25 \\sim C25-C18 with sigma of 0.02 C14-C12 \\sim C12-C15 \\sim C15-C14 with sigma of 0.02 C32-C6 \\sim C6-C24 \\sim C24-C32 with sigma of 0.02 C19-C54 \\sim C54-C51 \\sim C51-C19 with sigma of 0.02 C56-C57 \\sim C57-C50 \\sim C50-C56 with sigma of 0.02 C8-C30 \\sim C30-C44 \\sim C44-C8 with sigma of 0.02 C49-C9 \\sim C9-C28 \\sim C28-C49 with sigma of 0.02 C39-C43 \\sim C43-C33 \\sim C33-C39 with sigma of 0.02 C53-C26 \\sim C26-C52 \\sim C52-C53 with sigma of 0.02 C2-O3 \\sim C2-O1 with sigma of 0.01 C04-C18 \\sim C04-C62 \\sim C04-C25 with sigma of 0.01 C31-C22 \\sim C22-C61 \\sim C31-C61 with sigma of 0 4. Restrained planarity C04, C04H, C02O, C48 with sigma of 0.01 5. Rigid bond restraints C61A, C35 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 6. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C3A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 7. Rigid body (RIGU) restrains C12, C14, C15 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C39, C43, C33 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C52, C53, C26 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C19, C51, C54 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C24, C32, C6 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 8. Same fragment restrains {C04, C48, C24, C6, C32} sigma for 1-2: 0.01, 1-3: 0.04 as in {C04, C48, C25, C18, C62} 9. Others Sof(Br2A)=Sof(H05C)=Sof(H05D)=1-FVAR(1) Sof(Br2)=Sof(H05A)=Sof(H05B)=FVAR(1) Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)= Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(2) Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)= Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(2) Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)= Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(3) Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)= Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(3) Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)= Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(4) Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)= Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(4) Sof(O1A)=Sof(C2A)=Sof(H2A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C3A)= Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(5) Sof(O2)=Sof(C5)=Sof(H5)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3A)= Sof(H3B)=Sof(H3C)=FVAR(5) Sof(C61A)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C31A)=Sof(H31D)=Sof(H31E)= Sof(H31F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(6) Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)= Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(6) Fixed X: C6(0.51654) C31(0.32513) C22(0.34233) Fixed Y: C31(0.40906) C22(0.3807) Fixed Z: C6(0.69969) C31(0.54083) C22(0.491381) 10.a Riding coordinates: C45(H45A,H45B,H45C), C05E(H05Q,H05R,H05S), C13(H13A,H13B,H13C), C20(H20A,H20B, H20C), C42(H42A,H42B,H42C), C56(H56A,H56B,H56C), C16(H16A,H16B,H16C), C17(H17A, H17B,H17C), C49(H49A,H49B,H49C), C8(H8A,H8B,H8C), C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C), C54(H54A,H54B,H54C), C26(H26A,H26B, H26C), C24(H24A,H24B,H24C), C6(H6A,H6B,H6C), C32(H32A,H32B,H32C), C31(H31A, H31B,H31C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C1(H1A,H1B,H1C), C3(H3A, H3B,H3C), C3A(H3AA,H3AB,H3AC), C61A(H61D,H61E,H61F), C31A(H31D,H31E,H31F), C22A(H22D,H22E,H22F) 10.b Ternary CH refined with riding coordinates: C05Y(H05Z), C5(H5), C2A(H2A) 10.c Secondary CH2 refined with riding coordinates: C4(H4A,H4B), C026(H02A,H02B), C029(H02C,H02D), C02N(H02G,H02H), C02P(H02I, H02J), C02X(H02L,H02N), C02Y(H02P,H02Q), C037(H03A,H03B), C03F(H03D,H03F), C03M(H03G,H03H), C03S(H03I,H03J), C03V(H03K,H03M), C040(H04A,H04B), C048(H04C, H04D), C04O(H04G,H04I), C04Q(H04J,H04K), C051(H05A,H05B), C051(H05C,H05D) 10.d Aromatic/amide H refined with riding coordinates: C019(H019), C01N(H01N), C02E(H02E), C02F(H02F), C02K(H02K), C02M(H02M), C02O(H02O), C02U(H02U), C02W(H02W), C030(H030), C036(H036), C03B(H03C), C03E(H03E), C03L(H03L), C03N(H03N), C03P(H03P), C03Q(H03Q), C03U(H03U), C03Y(H03Y), C03Z(H03Z), C042(H042), C044(H044), C045(H045), C047(H047), C049(H049), C04C(H04E), C04E(H04F), C04H(H04H), C04S(H04S), C04U(H04U), C04W(H04W), C04Y(H04Y) 10.e Idealised Me refined as rotating group: C02Z(H02R,H02S,H02T), C46(H46A,H46B,H46C), C055(H05E,H05F,H05G), C10(H10A, H10B,H10C), C059(H05H,H05I,H05J), C60(H60A,H60B,H60C), C05B(H05K,H05L,H05M), C05C(H05N,H05O,H05P), C12(H12A,H12B,H12C), C05G(H05T,H05U,H05V), C14(H14A,H14B, H14C), C05W(H05W,H05X,H05Y), C28(H28A,H28B,H28C), C59(H59A,H59B,H59C), C11(H11A,H11B,H11C), C06C(H06A,H06B,H06C), C06E(H06D,H06E,H06F), C06G(H06G, H06H,H06I), C50(H50A,H50B,H50C), C57(H57A,H57B,H57C), C15(H15A,H15B,H15C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C), C21(H21A,H21B,H21C), C51(H51A,H51B,H51C), C43(H43A,H43B,H43C), C33(H33A,H33B, H33C), C34(H34A,H34B,H34C), C69(H69A,H69B,H69C), C53(H53A,H53B,H53C), C52(H52A, H52B,H52C), C25(H25A,H25B,H25C), C18(H18A,H18B,H18C), C62(H62A,H62B,H62C), C36(H36A,H36B,H36C), C22(H22A,H22B,H22C), C1A(H1AA,H1AB,H1AC) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti 0.56451(6) 0.45117(7) 0.73744(6) 0.0520(6) Uani 1 1 d . U . . . Ti13 Ti 0.52889(6) 0.03937(7) 0.69498(6) 0.0534(6) Uani 1 1 d . U . . . Ti4 Ti 0.59474(6) 0.32293(7) 0.63686(6) 0.0526(6) Uani 1 1 d . U . . . Ti11 Ti 0.64006(6) 0.16640(7) 0.68947(7) 0.0551(6) Uani 1 1 d . U . . . Ti2 Ti 0.54403(6) 0.40936(8) 0.65420(7) 0.0612(6) Uani 1 1 d . U . . . Ti3 Ti 0.61581(6) 0.36970(8) 0.71569(7) 0.0630(6) Uani 1 1 d . U . . . Ti6 Ti 0.56464(7) 0.11529(10) 0.64950(8) 0.0818(9) Uani 1 1 d . U . . . Ti7 Ti 0.60874(8) 0.08353(9) 0.73255(7) 0.0840(9) Uani 1 1 d . U . . . Br2 Br 0.63753(12) 0.50076(15) 0.62958(14) 0.158(2) Uani 0.665(6) 1 d . . P A 1 Br2A Br 0.6823(2) 0.5004(2) 0.7416(2) 0.141(4) Uani 0.335(6) 1 d . . P A 2 O00B O 0.5790(2) 0.4069(3) 0.7138(2) 0.0535(18) Uani 1 1 d . U . . . O00C O 0.5124(2) -0.0012(2) 0.7279(2) 0.0517(19) Uani 1 1 d . U . . . O00D O 0.5124(2) 0.0791(2) 0.7283(2) 0.0534(19) Uani 1 1 d . U . . . O00E O 0.4735(2) 0.4105(2) 0.7552(2) 0.0497(18) Uani 1 1 d . U . . . O00F O 0.5568(2) 0.0820(3) 0.6865(2) 0.062(2) Uani 1 1 d . U . . . O00G O 0.5296(2) 0.4558(3) 0.6771(2) 0.060(2) Uani 1 1 d . U . . . O00H O 0.6041(2) 0.2119(3) 0.6909(2) 0.058(2) Uani 1 1 d . U . . . O00I O 0.5847(2) 0.2761(2) 0.6688(2) 0.0504(19) Uani 1 1 d . U . . . O00J O 0.5828(2) 0.0344(3) 0.7408(2) 0.064(2) Uani 1 1 d . U . . . O00K O 0.5982(2) 0.1477(3) 0.6335(3) 0.065(2) Uani 1 1 d . U . . . O00L O 0.4814(2) 0.0466(3) 0.6563(2) 0.060(2) Uani 1 1 d . U . . . O00M O 0.6498(2) 0.2132(2) 0.6568(2) 0.0485(18) Uani 1 1 d . U . . . O00N O 0.5761(2) 0.3619(2) 0.6619(2) 0.0519(18) Uani 1 1 d . U . . . O00O O 0.5266(2) 0.4913(2) 0.7461(2) 0.057(2) Uani 1 1 d . U . . . O00P O 0.5927(3) 0.4448(3) 0.6572(3) 0.078(3) Uani 1 1 d . U . . . O00Q O 0.6419(2) 0.3396(3) 0.6886(2) 0.0555(19) Uani 1 1 d . U . . . O00R O 0.6107(2) 0.3540(3) 0.6081(2) 0.0556(19) Uani 1 1 d . U . . . O00S O 0.6310(2) 0.2761(3) 0.6349(2) 0.0516(19) Uani 1 1 d . U . . . O00T O 0.5952(2) 0.4445(3) 0.7896(2) 0.0549(19) Uani 1 1 d . U . . . O00U O 0.5388(2) -0.0038(3) 0.6725(3) 0.066(2) Uani 1 1 d . U . . . O00W O 0.6104(2) 0.1282(3) 0.7002(2) 0.0545(19) Uani 1 1 d . U . . . O00X O 0.5897(2) 0.4947(3) 0.7325(2) 0.060(2) Uani 1 1 d . U . . . O00Y O 0.6725(2) 0.1845(3) 0.7379(2) 0.0572(19) Uani 1 1 d . U . . . O00Z O 0.6745(2) 0.1360(3) 0.6821(2) 0.063(2) Uani 1 1 d . U . . . O3 O 0.5747(4) 0.0723(4) 0.6270(4) 0.114(3) Uani 1 1 d D U . B 1 Br5 Br 0.64988(15) -0.01361(17) 0.64358(15) 0.244(2) Uani 1 1 d . U . B 1 C2 C 0.6050(5) 0.0508(7) 0.6527(5) 0.124(4) Uani 1 1 d D U . B 1 C4 C 0.6074(8) 0.0091(7) 0.6332(8) 0.163(6) Uani 1 1 d D U . B 1 H4A H 0.5948 0.0131 0.6046 0.196 Uiso 1 1 calc R U . B 1 H4B H 0.5920 -0.0108 0.6398 0.196 Uiso 1 1 calc R U . B 1 O1 O 0.6245(4) 0.0476(4) 0.6928(5) 0.131(4) Uani 1 1 d D U . B 1 O010 O 0.5526(2) 0.3043(3) 0.5951(2) 0.059(2) Uani 1 1 d . U . . . O011 O 0.5004(2) 0.3802(3) 0.6451(3) 0.070(2) Uani 1 1 d . U . . . O012 O 0.6418(2) 0.4186(3) 0.7090(3) 0.070(2) Uani 1 1 d . U . . . O013 O 0.5864(3) 0.3224(3) 0.7285(3) 0.079(3) Uani 1 1 d . . . . . O014 O 0.5268(3) 0.4268(3) 0.6056(3) 0.078(2) Uani 1 1 d . U . . . C015 C 0.5000 0.0154(6) 0.7500 0.055(4) Uani 1 2 d S TU P . . C017 C 0.5044(3) 0.4880(5) 0.6583(4) 0.066(3) Uani 1 1 d . U . . . O018 O 0.6484(3) 0.3592(3) 0.7640(3) 0.072(2) Uani 1 1 d . U . . . C019 C 0.7136(3) 0.2822(4) 0.8276(4) 0.061(3) Uani 1 1 d . U . . . H019 H 0.7280 0.2595 0.8263 0.074 Uiso 1 1 calc R U . . . O01A O 0.6809(3) 0.2836(4) 0.7530(3) 0.095(3) Uani 1 1 d . U . . . C01B C 0.6097(4) -0.0333(5) 0.7595(4) 0.068(3) Uani 1 1 d . U . . . C01E C 0.6989(4) 0.1405(4) 0.6643(4) 0.064(3) Uani 1 1 d . U . . . C01F C 0.4622(3) 0.0332(4) 0.6200(4) 0.058(3) Uani 1 1 d . U . . . C01G C 0.5000 0.0627(5) 0.7500 0.048(3) Uani 1 2 d S TU P . . C01H C 0.6884(4) 0.3039(4) 0.7922(4) 0.064(3) Uani 1 1 d . U . . . C01I C 0.5000 0.4277(5) 0.7500 0.055(4) Uani 1 2 d S TU P . . C01J C 0.5972(3) 0.0039(4) 0.7689(4) 0.062(3) Uani 1 1 d . U . . . C01L C 0.5760(4) 0.5581(5) 0.7002(4) 0.069(3) Uani 1 1 d . U . . . C01M C 0.6808(3) 0.3337(4) 0.7011(4) 0.060(3) Uani 1 1 d . U . . . C01N C 0.6941(4) 0.3280(5) 0.8659(4) 0.076(3) Uani 1 1 d . U . . . H01N H 0.6956 0.3360 0.8907 0.091 Uiso 1 1 calc R U . . . C01O C 0.6026(3) 0.0112(4) 0.8062(4) 0.058(3) Uani 1 1 d . U . . . C01P C 0.6695(4) 0.3376(4) 0.7960(4) 0.066(3) Uani 1 1 d . U . . . C01Q C 0.6996(3) 0.3078(4) 0.7307(4) 0.064(3) Uani 1 1 d . U . . . C01R C 0.7156(4) 0.2962(5) 0.8633(4) 0.078(3) Uani 1 1 d D U . . . C01S C 0.5955(4) 0.1539(4) 0.5950(4) 0.062(3) Uani 1 1 d . U . . . C01T C 0.6047(3) 0.2446(4) 0.6734(3) 0.051(2) Uani 1 1 d . U . . . O01U O 0.6169(3) 0.1070(3) 0.7759(3) 0.087(3) Uani 1 1 d . U . . . C01V C 0.5894(3) 0.5359(4) 0.7333(4) 0.059(3) Uani 1 1 d . U . . . C01W C 0.7074(3) 0.1588(5) 0.7996(4) 0.069(3) Uani 1 1 d . U . . . C01X C 0.6271(4) 0.4434(5) 0.6826(5) 0.076(3) Uani 1 1 d . U . . . C01Y C 0.6257(3) 0.0828(4) 0.8381(4) 0.062(3) Uani 1 1 d . U . . . C01Z C 0.6656(4) 0.1343(5) 0.8345(4) 0.064(3) Uani 1 1 d . U . . . C020 C 0.4553(4) -0.0080(5) 0.6084(4) 0.072(3) Uani 1 1 d . U . . . C021 C 0.6979(4) 0.3535(4) 0.6800(4) 0.063(3) Uani 1 1 d . U . . . C022 C 0.4642(4) 0.4791(5) 0.6447(4) 0.070(3) Uani 1 1 d . U . . . C023 C 0.5000 0.4753(5) 0.7500 0.050(3) Uani 1 2 d S TU P . . C024 C 0.4460(3) 0.0660(4) 0.5893(4) 0.065(3) Uani 1 1 d . U . . . C025 C 0.6311(3) 0.2447(4) 0.6526(3) 0.051(2) Uani 1 1 d . U . . . C026 C 0.6072(4) -0.0443(5) 0.7184(5) 0.083(4) Uani 1 1 d . U . . . H02A H 0.6288 -0.0619 0.7214 0.099 Uiso 1 1 calc R U . . . H02B H 0.6087 -0.0191 0.7047 0.099 Uiso 1 1 calc R U . . . C027 C 0.4644(4) 0.3810(5) 0.6166(4) 0.074(3) Uani 1 1 d . U . . . C028 C 0.6694(4) 0.3493(4) 0.8314(4) 0.065(3) Uani 1 1 d . U . . . C029 C 0.5571(4) 0.5340(4) 0.6603(4) 0.068(3) Uani 1 1 d . U . . . H02C H 0.5583 0.5505 0.6389 0.082 Uiso 1 1 calc R U . . . H02D H 0.5708 0.5082 0.6622 0.082 Uiso 1 1 calc R U . . . C02A C 0.5371(4) -0.0454(4) 0.6750(4) 0.071(3) Uani 1 1 d . U . . . C02B C 0.7081(3) 0.1699(5) 0.7664(4) 0.066(3) Uani 1 1 d . U . . . C02C C 0.6308(3) 0.4570(4) 0.8157(4) 0.065(3) Uani 1 1 d . U . . . C02D C 0.5682(4) 0.1807(4) 0.5730(4) 0.066(3) Uani 1 1 d . U . . . C02E C 0.4249(4) 0.0537(5) 0.5504(4) 0.074(3) Uani 1 1 d . U . . . H02E H 0.4147 0.0736 0.5304 0.089 Uiso 1 1 calc R U . . . C02F C 0.6188(4) -0.0184(5) 0.8350(5) 0.078(3) Uani 1 1 d . U . . . H02F H 0.6222 -0.0135 0.8611 0.094 Uiso 1 1 calc R U . . . C02G C 0.5148(4) 0.5246(5) 0.6510(4) 0.070(3) Uani 1 1 d . U . . . C02H C 0.7313(4) 0.1620(5) 0.6830(4) 0.072(3) Uani 1 1 d . U . . . C02I C 0.6196(4) 0.1339(5) 0.5846(4) 0.075(3) Uani 1 1 d . U . . . C02J C 0.5327(4) 0.3214(5) 0.5594(4) 0.067(3) Uani 1 1 d . U . . . C02K C 0.6441(3) 0.0821(5) 0.8800(4) 0.070(3) Uani 1 1 d . U . . . H02K H 0.6364 0.0632 0.8943 0.084 Uiso 1 1 calc R U . . . C02M C 0.7367(4) 0.3462(5) 0.6934(4) 0.073(3) Uani 1 1 d . U . . . H02M H 0.7494 0.3602 0.6806 0.087 Uiso 1 1 calc R U . . . C02N C 0.6119(4) 0.5333(4) 0.8073(4) 0.072(3) Uani 1 1 d . U . . . H02G H 0.5874 0.5230 0.8051 0.086 Uiso 1 1 calc R U . . . H02H H 0.6201 0.5543 0.8280 0.086 Uiso 1 1 calc R U . . . C02O C 0.5677(5) -0.1095(5) 0.6933(5) 0.092(4) Uani 1 1 d . U . . . H02O H 0.5903 -0.1246 0.7062 0.110 Uiso 1 1 calc R U . . . C02P C 0.6815(4) 0.3850(4) 0.6491(4) 0.065(3) Uani 1 1 d . U . . . H02I H 0.7004 0.4066 0.6532 0.079 Uiso 1 1 calc R U . . . H02J H 0.6595 0.3976 0.6510 0.079 Uiso 1 1 calc R U . . . C02Q C 0.6374(4) 0.1067(5) 0.8190(4) 0.067(3) Uani 1 1 d . U . . . O02R O 0.5229(3) 0.1341(4) 0.6188(4) 0.105(3) Uani 1 1 d . U . . . C02S C 0.6894(4) 0.1253(5) 0.6301(4) 0.072(3) Uani 1 1 d . U . . . C02T C 0.6037(4) 0.5556(5) 0.7693(4) 0.069(3) Uani 1 1 d . U . . . C02U C 0.4337(4) -0.0184(5) 0.5688(4) 0.082(4) Uani 1 1 d . U . . . H02U H 0.4296 -0.0462 0.5612 0.099 Uiso 1 1 calc R U . . . C02V C 0.5690(5) -0.0673(5) 0.6934(5) 0.082(3) Uani 1 1 d . U . . . C02W C 0.6052(4) 0.5965(5) 0.7687(5) 0.075(3) Uani 1 1 d . U . . . H02W H 0.6157 0.6098 0.7933 0.091 Uiso 1 1 calc R U . . . C02X C 0.4790(4) 0.3231(5) 0.5811(4) 0.068(3) Uani 1 1 d . U . . . H02L H 0.4661 0.2964 0.5742 0.082 Uiso 1 1 calc R U . . . H02N H 0.5008 0.3200 0.6068 0.082 Uiso 1 1 calc R U . . . C02Y C 0.6759(4) 0.1657(5) 0.8108(4) 0.070(3) Uani 1 1 d . U . . . H02P H 0.6531 0.1704 0.7863 0.085 Uiso 1 1 calc R U . . . H02Q H 0.6813 0.1916 0.8257 0.085 Uiso 1 1 calc R U . . . C02Z C 0.8161(4) 0.2815(5) 0.7715(6) 0.102(5) Uani 1 1 d . U . . . H02R H 0.8191 0.2964 0.7951 0.152 Uiso 1 1 calc R U . . . H02S H 0.8406 0.2711 0.7746 0.152 Uiso 1 1 calc R U . . . H02T H 0.7987 0.2587 0.7673 0.152 Uiso 1 1 calc R U . . . C030 C 0.5784(4) 0.5995(5) 0.7014(5) 0.082(4) Uani 1 1 d . U . . . H030 H 0.5697 0.6144 0.6776 0.098 Uiso 1 1 calc R U . . . C031 C 0.4946(4) 0.1523(5) 0.5886(5) 0.089(4) Uani 1 1 d . U . . . C032 C 0.6325(4) 0.3509(4) 0.5883(4) 0.069(3) Uani 1 1 d . U . . . C034 C 0.6551(4) 0.4253(4) 0.8356(4) 0.062(3) Uani 1 1 d . U . . . C035 C 0.4936(4) 0.3328(5) 0.5516(4) 0.069(3) Uani 1 1 d . U . . . C036 C 0.4302(4) 0.1573(5) 0.5458(5) 0.091(4) Uani 1 1 d . U . . . H036 H 0.4047 0.1490 0.5372 0.109 Uiso 1 1 calc R U . . . C037 C 0.7392(4) 0.1894(5) 0.7209(4) 0.071(3) Uani 1 1 d . U . . . H03A H 0.7644 0.2020 0.7294 0.085 Uiso 1 1 calc R U . . . H03B H 0.7206 0.2118 0.7130 0.085 Uiso 1 1 calc R U . . . C038 C 0.5935(5) 0.6204(5) 0.7371(5) 0.085(3) Uani 1 1 d . U . . . C039 C 0.5035(4) 0.1869(5) 0.5685(4) 0.074(3) Uani 1 1 d . U . . . C03A C 0.3896(3) 0.3809(6) 0.5616(4) 0.088(4) Uani 1 1 d D U . . . C03B C 0.7387(3) 0.3003(5) 0.7441(5) 0.074(3) Uani 1 1 d . U . . . H03C H 0.7517 0.2829 0.7658 0.089 Uiso 1 1 calc R U . . . C03D C 0.4578(4) 0.1397(5) 0.5788(5) 0.078(3) Uani 1 1 d . U . . . C03E C 0.4027(4) 0.4063(5) 0.5923(4) 0.076(3) Uani 1 1 d . U . . . H03E H 0.3850 0.4242 0.5951 0.091 Uiso 1 1 calc R U . . . C03F C 0.5926(3) 0.0516(4) 0.8190(4) 0.063(3) Uani 1 1 d . U . . . H03D H 0.5819 0.0459 0.8380 0.076 Uiso 1 1 calc R U . . . H03F H 0.5727 0.0647 0.7960 0.076 Uiso 1 1 calc R U . . . C03G C 0.6689(4) 0.3661(5) 0.6069(4) 0.074(3) Uani 1 1 d . U . . . C03H C 0.4393(4) 0.4089(5) 0.6201(4) 0.074(3) Uani 1 1 d . U . . . C03I C 0.6732(4) 0.1091(6) 0.8996(4) 0.081(3) Uani 1 1 d . U . . . C03J C 0.4527(4) 0.3525(5) 0.5857(4) 0.066(3) Uani 1 1 d . U . . . C03K C 0.6401(4) 0.4976(5) 0.8232(4) 0.074(3) Uani 1 1 d . U . . . C03L C 0.7728(4) 0.1517(6) 0.7857(4) 0.089(4) Uani 1 1 d . U . . . H03L H 0.7943 0.1501 0.7803 0.107 Uiso 1 1 calc R U . . . C03M C 0.4504(4) 0.1088(4) 0.6025(4) 0.069(3) Uani 1 1 d . U . . . H03G H 0.4271 0.1168 0.6048 0.083 Uiso 1 1 calc R U . . . H03H H 0.4712 0.1098 0.6290 0.083 Uiso 1 1 calc R U . . . C03N C 0.4863(4) 0.5545(6) 0.6291(4) 0.086(4) Uani 1 1 d . U . . . H03N H 0.4941 0.5800 0.6230 0.104 Uiso 1 1 calc R U . . . C03O C 0.5458(4) 0.3252(5) 0.5309(4) 0.078(3) Uani 1 1 d . U . . . C03P C 0.7136(5) 0.1289(5) 0.6110(5) 0.082(4) Uani 1 1 d . U . . . H03P H 0.7065 0.1164 0.5862 0.099 Uiso 1 1 calc DR U . . . C03Q C 0.6421(4) 0.3301(5) 0.5341(5) 0.082(3) Uani 1 1 d . U . . . H03Q H 0.6329 0.3195 0.5083 0.098 Uiso 1 1 calc R U . . . C03R C 0.5012(5) -0.0650(5) 0.6549(5) 0.083(4) Uani 1 1 d . U . . . C03S C 0.4650(4) -0.0417(5) 0.6386(5) 0.083(4) Uani 1 1 d . U . . . H03I H 0.4624 -0.0298 0.6613 0.099 Uiso 1 1 calc R U . . . H03J H 0.4448 -0.0623 0.6274 0.099 Uiso 1 1 calc R U . . . C03T C 0.7378(4) 0.1673(5) 0.7570(4) 0.075(3) Uani 1 1 d . U . . . C03U C 0.4728(4) 0.3530(5) 0.5171(4) 0.080(3) Uani 1 1 d . U . . . H03U H 0.4483 0.3623 0.5122 0.096 Uiso 1 1 calc R U . . . C03V C 0.6503(4) 0.1039(5) 0.6086(4) 0.075(3) Uani 1 1 d . U . . . H03K H 0.6522 0.0825 0.5912 0.090 Uiso 1 1 calc R U . . . H03M H 0.6434 0.0907 0.6282 0.090 Uiso 1 1 calc R U . . . C03X C 0.7456(5) 0.1490(6) 0.6266(5) 0.090(4) Uani 1 1 d . U . . . C03Y C 0.6833(4) 0.1356(5) 0.8756(4) 0.077(3) Uani 1 1 d . U . . . H03Y H 0.7028 0.1549 0.8879 0.092 Uiso 1 1 calc R U . . . C03Z C 0.7555(4) 0.1675(5) 0.6653(4) 0.081(3) Uani 1 1 d . U . . . H03Z H 0.7779 0.1829 0.6778 0.097 Uiso 1 1 calc R U . . . C040 C 0.5422(4) 0.2045(5) 0.5858(4) 0.077(3) Uani 1 1 d . U . . . H04A H 0.5524 0.2040 0.6147 0.092 Uiso 1 1 calc R U . . . H04B H 0.5412 0.2332 0.5774 0.092 Uiso 1 1 calc R U . . . C041 C 0.7440(4) 0.2775(4) 0.9020(4) 0.096(4) Uani 1 1 d D U . . . C042 C 0.4730(4) 0.2018(5) 0.5375(4) 0.086(4) Uani 1 1 d . U . . . H042 H 0.4775 0.2248 0.5248 0.103 Uiso 1 1 calc DR U . . . O043 O 0.5445(4) 0.1664(4) 0.6788(6) 0.152(7) Uani 1 1 d . . . . . C044 C 0.4371(4) 0.5073(5) 0.6249(4) 0.084(4) Uani 1 1 d . U . . . H044 H 0.4113 0.5009 0.6167 0.100 Uiso 1 1 calc R U . . . C045 C 0.6901(4) 0.3651(5) 0.5874(4) 0.074(3) Uani 1 1 d . U . . . H045 H 0.7132 0.3795 0.5980 0.089 Uiso 1 1 calc R U . . . C46 C 0.7692(5) 0.3097(6) 0.9306(5) 0.133(7) Uani 1 1 d D U . . . H46A H 0.7606 0.3146 0.9511 0.199 Uiso 1 1 calc R U . . . H46B H 0.7679 0.3351 0.9165 0.199 Uiso 1 1 calc R U . . . H46C H 0.7953 0.2999 0.9425 0.199 Uiso 1 1 calc R U . . . C047 C 0.5664(5) 0.1882(5) 0.5334(4) 0.082(4) Uani 1 1 d . U . . . H047 H 0.5486 0.2075 0.5172 0.098 Uiso 1 1 calc R U . . . C048 C 0.6430(4) 0.3815(4) 0.8322(4) 0.064(3) Uani 1 1 d . U . . . H04C H 0.6367 0.3755 0.8544 0.077 Uiso 1 1 calc R U . . . H04D H 0.6194 0.3788 0.8080 0.077 Uiso 1 1 calc R U . . . C049 C 0.6253(4) -0.0624(5) 0.7898(5) 0.084(4) Uani 1 1 d . U . . . H049 H 0.6326 -0.0883 0.7842 0.100 Uiso 1 1 calc R U . . . C04B C 0.6195(4) 0.3310(5) 0.5516(4) 0.076(3) Uani 1 1 d . U . . . C04C C 0.4159(4) 0.3528(5) 0.5595(4) 0.075(3) Uani 1 1 d . U . . . H04E H 0.4076 0.3334 0.5389 0.090 Uiso 1 1 calc R U . . . C04D C 0.6807(5) 0.3445(6) 0.5528(5) 0.086(3) Uani 1 1 d . U . . . C04E C 0.6916(4) 0.4347(5) 0.8617(5) 0.084(4) Uani 1 1 d . U . . . H04F H 0.7089 0.4132 0.8733 0.101 Uiso 1 1 calc R U . . . C04F C 0.7579(4) 0.3199(5) 0.7240(5) 0.080(3) Uani 1 1 d . U . . . C04G C 0.4402(5) 0.1893(6) 0.5237(5) 0.106(4) Uani 1 1 d . U . . . C04H C 0.5014(5) -0.1073(5) 0.6555(5) 0.099(4) Uani 1 1 d . U . . . H04H H 0.4783 -0.1214 0.6424 0.119 Uiso 1 1 calc R U . . . C04I C 0.4628(5) 0.3856(7) 0.4505(5) 0.110(5) Uani 1 1 d . U . . . C04J C 0.8000(4) 0.3108(5) 0.7355(6) 0.093(4) Uani 1 1 d D U . . . C04L C 0.7746(4) 0.1390(7) 0.8213(5) 0.101(4) Uani 1 1 d . U . . . C04N C 0.4866(4) 0.3603(6) 0.4895(5) 0.100(4) Uani 1 1 d . U . . . C04O C 0.4513(4) 0.4364(5) 0.6521(4) 0.076(3) Uani 1 1 d . U . . . H04G H 0.4723 0.4237 0.6744 0.091 Uiso 1 1 calc R U . . . H04I H 0.4303 0.4402 0.6598 0.091 Uiso 1 1 calc R U . . . C04P C 0.4482(5) 0.5470(6) 0.6167(5) 0.100(4) Uani 1 1 d . U . . . C04Q C 0.5831(4) 0.3065(5) 0.5358(4) 0.071(3) Uani 1 1 d . U . . . H04J H 0.5794 0.2961 0.5098 0.085 Uiso 1 1 calc R U . . . H04K H 0.5875 0.2825 0.5530 0.085 Uiso 1 1 calc R U . . . C04R C 0.4187(4) 0.0119(5) 0.5409(4) 0.083(4) Uani 1 1 d . U . . . C04S C 0.7429(4) 0.1392(6) 0.8279(4) 0.091(4) Uani 1 1 d . U . . . H04S H 0.7434 0.1267 0.8507 0.109 Uiso 1 1 calc R U . . . C45 C 0.6685(5) 0.1077(8) 0.9634(5) 0.136(7) Uani 1 1 d . U . . . H45A H 0.6805 0.1223 0.9883 0.204 Uiso 1 1 d R U . . . H45B H 0.6651 0.0790 0.9684 0.204 Uiso 1 1 d DR U . . . H45C H 0.6440 0.1200 0.9475 0.204 Uiso 1 1 d R U . . . C04U C 0.6750(4) 0.5066(5) 0.8474(5) 0.096(4) Uani 1 1 d . U . . . H04U H 0.6827 0.5343 0.8502 0.115 Uiso 1 1 calc R U . . . C04W C 0.5222(4) 0.3437(6) 0.4963(5) 0.094(4) Uani 1 1 d . U . . . H04W H 0.5302 0.3454 0.4760 0.112 Uiso 1 1 calc R U . . . C04X C 0.5883(6) 0.1693(6) 0.5191(5) 0.097(4) Uani 1 1 d . U . . . C04Y C 0.6150(5) 0.1413(5) 0.5452(4) 0.086(4) Uani 1 1 d . U . . . H04Y H 0.6307 0.1268 0.5362 0.103 Uiso 1 1 calc R U . . . C050 C 0.7036(5) 0.4743(5) 0.8713(6) 0.108(4) Uani 1 1 d . U . . . C051 C 0.6502(4) 0.4827(5) 0.6849(5) 0.092(4) Uani 1 1 d . U . . . H05A H 0.6774 0.4770 0.6990 0.111 Uiso 0.665(6) 1 calc R U P A 1 H05B H 0.6436 0.5044 0.6991 0.111 Uiso 0.665(6) 1 calc R U P A 1 H05C H 0.6327 0.5050 0.6709 0.111 Uiso 0.335(6) 1 calc R U P A 2 H05D H 0.6668 0.4777 0.6717 0.111 Uiso 0.335(6) 1 calc R U P A 2 C054 C 0.6298(5) -0.0542(5) 0.8256(5) 0.094(4) Uani 1 1 d D U . . . C055 C 0.4186(6) -0.0299(6) 0.4853(5) 0.126(7) Uani 1 1 d . U . . . H05E H 0.4407 -0.0149 0.4868 0.189 Uiso 1 1 calc R U . . . H05F H 0.4038 -0.0389 0.4584 0.189 Uiso 1 1 calc R U . . . H05G H 0.4268 -0.0537 0.5026 0.189 Uiso 1 1 calc R U . . . C41 C 0.5974(5) 0.6668(5) 0.7393(5) 0.109(4) Uani 1 1 d D U . . . C10 C 0.7669(6) 0.2433(7) 0.8952(5) 0.136(7) Uani 1 1 d D U . . . H10A H 0.7767 0.2525 0.8766 0.203 Uiso 1 1 calc R U . . . H10B H 0.7508 0.2194 0.8845 0.203 Uiso 1 1 calc R U . . . H10C H 0.7880 0.2361 0.9200 0.203 Uiso 1 1 calc R U . . . C059 C 0.7393(6) 0.3177(8) 0.5552(6) 0.127(7) Uani 1 1 d . U . . . H05H H 0.7441 0.3219 0.5826 0.190 Uiso 1 1 calc R U . . . H05I H 0.7616 0.3257 0.5514 0.190 Uiso 1 1 calc R U . . . H05J H 0.7338 0.2889 0.5484 0.190 Uiso 1 1 calc R U . . . C60 C 0.3767(6) 0.0332(6) 0.4710(5) 0.125(7) Uani 1 1 d . U . . . H60A H 0.3635 0.0509 0.4819 0.188 Uiso 1 1 calc R U . . . H60B H 0.3587 0.0227 0.4456 0.188 Uiso 1 1 calc R U . . . H60C H 0.3963 0.0487 0.4675 0.188 Uiso 1 1 calc R U . . . C05B C 0.5484(6) 0.4400(8) 0.5561(6) 0.127(7) Uani 1 1 d . U . . . H05K H 0.5718 0.4277 0.5752 0.190 Uiso 1 1 calc R U . . . H05L H 0.5545 0.4626 0.5429 0.190 Uiso 1 1 calc R U . . . H05M H 0.5339 0.4194 0.5368 0.190 Uiso 1 1 calc R U . . . C05C C 0.4850(5) 0.4686(6) 0.5517(5) 0.113(6) Uani 1 1 d . U . . . H05N H 0.4708 0.4453 0.5363 0.169 Uiso 1 1 calc R U . . . H05O H 0.4849 0.4905 0.5341 0.169 Uiso 1 1 calc R U . . . H05P H 0.4733 0.4783 0.5685 0.169 Uiso 1 1 calc R U . . . C12 C 0.6397(5) 0.6767(8) 0.7547(8) 0.115(8) Uani 0.663(18) 1 d D U P C 1 H12A H 0.6470 0.6764 0.7329 0.173 Uiso 0.663(18) 1 calc R U P C 1 H12B H 0.6544 0.6563 0.7741 0.173 Uiso 0.663(18) 1 calc R U P C 1 H12C H 0.6446 0.7038 0.7668 0.173 Uiso 0.663(18) 1 calc R U P C 1 C05E C 0.3590(5) -0.0259(6) 0.4965(6) 0.108(6) Uani 1 1 d . U . . . H05Q H 0.3669 -0.0506 0.5124 0.161 Uiso 1 1 d R U . . . H05R H 0.3443 -0.0087 0.5062 0.161 Uiso 1 1 d R U . . . H05S H 0.3435 -0.0332 0.4692 0.161 Uiso 1 1 d R U . . . C05G C 0.4839(6) 0.4249(7) 0.4499(5) 0.125(7) Uani 1 1 d . U . . . H05T H 0.4889 0.4408 0.4735 0.188 Uiso 1 1 calc R U . . . H05U H 0.4684 0.4411 0.4268 0.188 Uiso 1 1 calc R U . . . H05V H 0.5077 0.4180 0.4489 0.188 Uiso 1 1 calc R U . . . C40 C 0.6934(5) 0.1071(7) 0.9436(5) 0.107(4) Uani 1 1 d . U . . . C05J C 0.3943(5) -0.0019(6) 0.4984(5) 0.099(4) Uani 1 1 d . U . . . C13 C 0.7638(6) 0.4526(7) 0.9185(8) 0.165(10) Uani 1 1 d . U . . . H13A H 0.7490 0.4299 0.9215 0.248 Uiso 1 1 d R U . . . H13B H 0.7847 0.4587 0.9438 0.248 Uiso 1 1 d R U . . . H13C H 0.7738 0.4452 0.8997 0.248 Uiso 1 1 d R U . . . C20 C 0.7268(6) 0.1416(9) 0.9607(6) 0.154(8) Uani 1 1 d . U . . . H20A H 0.7166 0.1670 0.9657 0.231 Uiso 1 1 d R U . . . H20B H 0.7371 0.1465 0.9416 0.231 Uiso 1 1 d R U . . . H20C H 0.7469 0.1317 0.9852 0.231 Uiso 1 1 d R U . . . C05P C 0.7093(6) 0.3408(7) 0.5317(6) 0.106(4) Uani 1 1 d . U . . . C7 C 0.4201(5) 0.5777(7) 0.5949(6) 0.121(5) Uani 1 1 d D U . . . C14 C 0.5792(8) 0.6902(9) 0.7006(6) 0.125(8) Uani 0.663(18) 1 d D U P C 1 H14A H 0.5860 0.7190 0.7052 0.187 Uiso 0.663(18) 1 calc R U P C 1 H14B H 0.5518 0.6873 0.6898 0.187 Uiso 0.663(18) 1 calc R U P C 1 H14C H 0.5882 0.6791 0.6820 0.187 Uiso 0.663(18) 1 calc R U P C 1 C05W C 0.7171(7) 0.3866(8) 0.5249(6) 0.138(7) Uani 1 1 d . U . . . H05W H 0.6932 0.4005 0.5100 0.208 Uiso 1 1 calc R U . . . H05X H 0.7326 0.3876 0.5104 0.208 Uiso 1 1 calc R U . . . H05Y H 0.7304 0.4001 0.5503 0.208 Uiso 1 1 calc R U . . . C28 C 0.5755(8) 0.2126(5) 0.4638(7) 0.179(9) Uani 1 1 d D U . . . H28A H 0.5558 0.2273 0.4680 0.268 Uiso 1 1 calc R U . . . H28B H 0.5697 0.2128 0.4359 0.268 Uiso 1 1 calc R U . . . H28C H 0.5998 0.2260 0.4785 0.268 Uiso 1 1 calc R U . . . C05Y C 0.5254(5) 0.4557(7) 0.5771(5) 0.108(5) Uani 1 1 d . U . . . H05Z H 0.5386 0.4806 0.5917 0.130 Uiso 1 1 calc R U . . . C060 C 0.7718(6) 0.1566(7) 0.6080(6) 0.109(4) Uani 1 1 d . U . . . C42 C 0.7176(6) 0.0652(9) 0.9533(7) 0.174(10) Uani 1 1 d . U . . . H42A H 0.7441 0.0718 0.9691 0.262 Uiso 1 1 d R U . . . H42B H 0.7150 0.0508 0.9296 0.262 Uiso 1 1 d R U . . . H42C H 0.7085 0.0478 0.9685 0.262 Uiso 1 1 d DR U . . . C56 C 0.3792(6) 0.1787(7) 0.4629(6) 0.169(10) Uani 1 1 d D U . . . H56A H 0.3955 0.1578 0.4599 0.253 Uiso 1 1 d R U . . . H56B H 0.3633 0.1904 0.4373 0.253 Uiso 1 1 d R U . . . H56C H 0.3632 0.1666 0.4742 0.253 Uiso 1 1 d R U . . . C59 C 0.4246(6) 0.3961(8) 0.4483(6) 0.138(7) Uani 1 1 d . U . . . H59A H 0.4096 0.3712 0.4441 0.207 Uiso 1 1 calc R U . . . H59B H 0.4118 0.4150 0.4266 0.207 Uiso 1 1 calc R U . . . H59C H 0.4275 0.4089 0.4729 0.207 Uiso 1 1 calc R U . . . C16 C 0.7590(5) 0.5194(7) 0.8833(6) 0.138(7) Uani 1 1 d D U . . . H16A H 0.7747 0.5055 0.8726 0.207 Uiso 1 1 d R U . . . H16B H 0.7748 0.5373 0.9047 0.207 Uiso 1 1 d R U . . . H16C H 0.7398 0.5356 0.8627 0.207 Uiso 1 1 d R U . . . C11 C 0.7198(6) 0.2557(7) 0.9197(6) 0.154(9) Uani 1 1 d D U . . . H11A H 0.7358 0.2476 0.9466 0.231 Uiso 1 1 calc R U . . . H11B H 0.7081 0.2315 0.9041 0.231 Uiso 1 1 calc R U . . . H11C H 0.7002 0.2743 0.9195 0.231 Uiso 1 1 calc R U . . . C06C C 0.8094(6) 0.1304(8) 0.6329(7) 0.135(7) Uani 1 1 d . U . . . H06A H 0.8148 0.1312 0.6607 0.203 Uiso 1 1 calc R U . . . H06B H 0.8307 0.1420 0.6293 0.203 Uiso 1 1 calc R U . . . H06C H 0.8056 0.1021 0.6238 0.203 Uiso 1 1 calc R U . . . C38 C 0.8127(5) 0.1256(9) 0.8503(6) 0.144(5) Uani 1 1 d D U . . . C06E C 0.8050(5) 0.2890(6) 0.7022(5) 0.103(5) Uani 1 1 d . U . . . H06D H 0.7903 0.2637 0.6957 0.155 Uiso 1 1 calc R U . . . H06E H 0.8317 0.2825 0.7105 0.155 Uiso 1 1 calc R U . . . H06F H 0.7963 0.3067 0.6792 0.155 Uiso 1 1 calc R U . . . C27 C 0.7425(6) 0.4871(7) 0.9015(7) 0.136(6) Uani 1 1 d . U . . . C06G C 0.4634(7) 0.3574(8) 0.4166(5) 0.152(8) Uani 1 1 d . U . . . H06G H 0.4888 0.3465 0.4244 0.228 Uiso 1 1 calc R U . . . H06H H 0.4562 0.3735 0.3926 0.228 Uiso 1 1 calc R U . . . H06I H 0.4456 0.3349 0.4118 0.228 Uiso 1 1 calc R U . . . C37 C 0.5774(6) 0.1700(6) 0.4774(6) 0.144(6) Uani 1 1 d D U . . . C17 C 0.8119(6) 0.1099(10) 0.8879(6) 0.174(9) Uani 1 1 d D U . . . H17A H 0.8001 0.1283 0.8998 0.261 Uiso 1 1 d R U . . . H17B H 0.7971 0.0848 0.8796 0.261 Uiso 1 1 d R U . . . H17C H 0.8375 0.1032 0.9070 0.261 Uiso 1 1 d R U . . . C50 C 0.4171(8) 0.2412(8) 0.4717(7) 0.194(10) Uani 1 1 d D U . . . H50A H 0.4403 0.2338 0.4695 0.291 Uiso 1 1 calc DR U . . . H50B H 0.4218 0.2651 0.4887 0.291 Uiso 1 1 calc R U . . . H50C H 0.3975 0.2477 0.4457 0.291 Uiso 1 1 calc R U . . . C57 C 0.3782(7) 0.2331(8) 0.5074(7) 0.174(10) Uani 1 1 d D U . . . H57A H 0.3809 0.2191 0.5314 0.261 Uiso 1 1 calc R U . . . H57B H 0.3517 0.2327 0.4885 0.261 Uiso 1 1 calc R U . . . H57C H 0.3866 0.2613 0.5136 0.261 Uiso 1 1 calc R U . . . C15 C 0.5849(8) 0.6863(8) 0.7683(7) 0.104(7) Uani 0.663(18) 1 d D U P C 1 H15A H 0.6044 0.6823 0.7949 0.155 Uiso 0.663(18) 1 calc R U P C 1 H15B H 0.5614 0.6737 0.7658 0.155 Uiso 0.663(18) 1 calc R U P C 1 H15C H 0.5809 0.7155 0.7629 0.155 Uiso 0.663(18) 1 calc R U P C 1 C9 C 0.5948(6) 0.1480(7) 0.4582(6) 0.157(8) Uani 1 1 d D U . . . H9A H 0.6222 0.1504 0.4726 0.235 Uiso 1 1 calc R U . . . H9B H 0.5870 0.1588 0.4317 0.235 Uiso 1 1 calc R U . . . H9C H 0.5875 0.1193 0.4567 0.235 Uiso 1 1 calc R U . . . C23 C 0.7377(6) 0.5093(8) 0.9360(6) 0.178(11) Uani 1 1 d D U . . . H23A H 0.7142 0.5003 0.9369 0.267 Uiso 1 1 calc R U . . . H23B H 0.7367 0.5388 0.9318 0.267 Uiso 1 1 calc R U . . . H23C H 0.7590 0.5027 0.9608 0.267 Uiso 1 1 calc R U . . . C49 C 0.5376(5) 0.1596(8) 0.4528(7) 0.195(11) Uani 1 1 d D U . . . H49A H 0.5349 0.1311 0.4588 0.292 Uiso 1 1 d R U . . . H49B H 0.5208 0.1767 0.4596 0.292 Uiso 1 1 d R U . . . H49C H 0.5312 0.1624 0.4249 0.292 Uiso 1 1 d R U . . . C58 C 0.6440(5) -0.0878(5) 0.8556(5) 0.133(6) Uani 1 1 d D U . . . C30 C 0.6201(6) -0.1256(7) 0.8499(7) 0.185(10) Uani 1 1 d D U . . . H30A H 0.5941 -0.1197 0.8315 0.277 Uiso 1 1 calc R U . . . H30B H 0.6207 -0.1339 0.8751 0.277 Uiso 1 1 calc DR U . . . H30C H 0.6300 -0.1476 0.8395 0.277 Uiso 1 1 calc R U . . . C8 C 0.6797(5) -0.1098(8) 0.8634(7) 0.181(10) Uani 1 1 d D U . . . H8A H 0.6746 -0.1226 0.8382 0.271 Uiso 1 1 d R U . . . H8B H 0.7002 -0.0901 0.8699 0.271 Uiso 1 1 d R U . . . H8C H 0.6870 -0.1308 0.8837 0.271 Uiso 1 1 d R U . . . C44 C 0.6511(7) -0.0802(6) 0.8972(5) 0.171(9) Uani 1 1 d D U . . . H44A H 0.6660 -0.0553 0.9065 0.257 Uiso 1 1 calc R U . . . H44B H 0.6649 -0.1032 0.9134 0.257 Uiso 1 1 calc DR U . . . H44C H 0.6270 -0.0771 0.8989 0.257 Uiso 1 1 calc R U . . . C21 C 0.7841(8) 0.1986(8) 0.6097(8) 0.154(7) Uani 1 1 d . U . . . H21A H 0.7622 0.2162 0.5966 0.231 Uiso 1 1 calc R U . . . H21B H 0.8009 0.2009 0.5966 0.231 Uiso 1 1 calc R U . . . H21C H 0.7977 0.2069 0.6371 0.231 Uiso 1 1 calc R U . . . C29 C 0.6906(6) 0.3231(8) 0.4937(6) 0.129(7) Uani 1 1 d . U . . . H29A H 0.6840 0.2953 0.4977 0.193 Uiso 1 1 d R U . . . H29B H 0.6677 0.3379 0.4769 0.193 Uiso 1 1 d R U . . . H29C H 0.7079 0.3223 0.4812 0.193 Uiso 1 1 d R U . . . C19 C 0.3875(9) 0.5813(12) 0.5972(12) 0.115(9) Uani 0.49(2) 1 d D U P D 1 H19A H 0.3717 0.6015 0.5783 0.172 Uiso 0.49(2) 1 d R U P D 1 H19B H 0.3744 0.5550 0.5918 0.172 Uiso 0.49(2) 1 d R U P D 1 H19C H 0.3925 0.5901 0.6237 0.172 Uiso 0.49(2) 1 d R U P D 1 C51 C 0.4083(12) 0.5628(13) 0.5520(9) 0.142(10) Uani 0.49(2) 1 d D U P D 1 H51A H 0.4276 0.5707 0.5433 0.214 Uiso 0.49(2) 1 calc R U P D 1 H51B H 0.3842 0.5753 0.5348 0.214 Uiso 0.49(2) 1 calc R U P D 1 H51C H 0.4056 0.5331 0.5509 0.214 Uiso 0.49(2) 1 calc R U P D 1 C43 C 0.5544(8) 0.6754(17) 0.7159(14) 0.113(10) Uani 0.337(18) 1 d D U P C 2 H43A H 0.5462 0.6948 0.7305 0.170 Uiso 0.337(18) 1 calc R U P C 2 H43B H 0.5404 0.6499 0.7124 0.170 Uiso 0.337(18) 1 calc R U P C 2 H43C H 0.5496 0.6869 0.6903 0.170 Uiso 0.337(18) 1 calc R U P C 2 C39 C 0.6193(14) 0.6813(17) 0.7170(14) 0.123(10) Uani 0.337(18) 1 d D U P C 2 H39A H 0.6306 0.7070 0.7297 0.185 Uiso 0.337(18) 1 d R U P C 2 H39B H 0.6393 0.6620 0.7195 0.185 Uiso 0.337(18) 1 d R U P C 2 H39C H 0.6033 0.6862 0.6893 0.185 Uiso 0.337(18) 1 d R U P C 2 C33 C 0.6114(14) 0.6841(16) 0.7805(10) 0.112(10) Uani 0.337(18) 1 d D U P C 2 H33A H 0.6376 0.6759 0.7958 0.169 Uiso 0.337(18) 1 calc R U P C 2 H33B H 0.5958 0.6737 0.7929 0.169 Uiso 0.337(18) 1 calc R U P C 2 H33C H 0.6098 0.7139 0.7792 0.169 Uiso 0.337(18) 1 calc R U P C 2 C34 C 0.8381(5) 0.1076(9) 0.8358(6) 0.146(7) Uani 1 1 d . U . . . H34A H 0.8247 0.1032 0.8076 0.219 Uiso 1 1 calc R U . . . H34B H 0.8473 0.0814 0.8489 0.219 Uiso 1 1 calc R U . . . H34C H 0.8594 0.1260 0.8413 0.219 Uiso 1 1 calc R U . . . C54 C 0.4334(9) 0.6161(9) 0.5917(15) 0.134(10) Uani 0.49(2) 1 d D U P D 1 H54A H 0.4490 0.6286 0.6169 0.202 Uiso 0.49(2) 1 d R U P D 1 H54B H 0.4485 0.6119 0.5769 0.202 Uiso 0.49(2) 1 d R U P D 1 H54C H 0.4121 0.6341 0.5768 0.202 Uiso 0.49(2) 1 d R U P D 1 C69 C 0.7597(7) 0.1313(8) 0.5714(7) 0.137(7) Uani 1 1 d . U . . . H69A H 0.7512 0.1046 0.5758 0.206 Uiso 1 1 calc DR U . . . H69B H 0.7810 0.1279 0.5646 0.206 Uiso 1 1 calc R U . . . H69C H 0.7391 0.1451 0.5499 0.206 Uiso 1 1 calc R U . . . O2 O 0.6611(5) 0.0657(6) 0.7595(6) 0.091(5) Uani 0.562(12) 1 d D U P B 1 C53 C 0.3793(8) 0.5609(12) 0.5782(12) 0.125(10) Uani 0.51(2) 1 d D U P D 2 H53A H 0.3740 0.5459 0.5540 0.188 Uiso 0.51(2) 1 calc R U P D 2 H53B H 0.3616 0.5836 0.5727 0.188 Uiso 0.51(2) 1 calc R U P D 2 H53C H 0.3767 0.5426 0.5973 0.188 Uiso 0.51(2) 1 calc R U P D 2 C52 C 0.4187(12) 0.6071(11) 0.6192(9) 0.130(9) Uani 0.51(2) 1 d D U P D 2 H52A H 0.4042 0.6302 0.6039 0.195 Uiso 0.51(2) 1 calc R U P D 2 H52B H 0.4443 0.6160 0.6362 0.195 Uiso 0.51(2) 1 calc R U P D 2 H52C H 0.4067 0.5963 0.6353 0.195 Uiso 0.51(2) 1 calc R U P D 2 C26 C 0.4225(11) 0.5946(14) 0.5632(11) 0.138(10) Uani 0.51(2) 1 d D U P D 2 H26A H 0.4470 0.6074 0.5699 0.207 Uiso 0.51(2) 1 d R U P D 2 H26B H 0.4197 0.5711 0.5463 0.207 Uiso 0.51(2) 1 d R U P D 2 H26C H 0.4025 0.6144 0.5494 0.207 Uiso 0.51(2) 1 d R U P D 2 C04 C 0.5342(5) -0.1298(5) 0.6748(4) 0.111(4) Uani 1 1 d D U . . . C48 C 0.5338(6) -0.1753(6) 0.6758(5) 0.145(6) Uani 1 1 d D U . . . C25 C 0.5529(8) -0.1946(6) 0.6554(8) 0.161(10) Uani 0.77(2) 1 d D U P E 1 H25A H 0.5483 -0.1794 0.6315 0.242 Uiso 0.77(2) 1 calc R U P E 1 H25B H 0.5436 -0.2225 0.6486 0.242 Uiso 0.77(2) 1 calc R U P E 1 H25C H 0.5800 -0.1953 0.6722 0.242 Uiso 0.77(2) 1 calc R U P E 1 C18 C 0.4962(5) -0.1924(6) 0.6588(8) 0.158(11) Uani 0.77(2) 1 d D U P E 1 H18A H 0.4844 -0.1884 0.6768 0.236 Uiso 0.77(2) 1 calc R U P E 1 H18B H 0.4977 -0.2216 0.6542 0.236 Uiso 0.77(2) 1 calc R U P E 1 H18C H 0.4812 -0.1788 0.6339 0.236 Uiso 0.77(2) 1 calc R U P E 1 C62 C 0.5515(7) -0.1919(6) 0.7150(6) 0.172(11) Uani 0.77(2) 1 d D U P E 1 H62A H 0.5727 -0.2093 0.7174 0.258 Uiso 0.77(2) 1 calc R U P E 1 H62B H 0.5332 -0.2081 0.7201 0.258 Uiso 0.77(2) 1 calc R U P E 1 H62C H 0.5607 -0.1696 0.7339 0.258 Uiso 0.77(2) 1 calc R U P E 1 C24 C 0.5687(9) -0.1966(15) 0.6910(16) 0.154(13) Uani 0.23(2) 1 d D U P E 2 H24A H 0.5824 -0.1889 0.6755 0.230 Uiso 0.23(2) 1 d R U P E 2 H24B H 0.5826 -0.1871 0.7179 0.230 Uiso 0.23(2) 1 d R U P E 2 H24C H 0.5661 -0.2263 0.6908 0.230 Uiso 0.23(2) 1 d R U P E 2 C6 C 0.5165 -0.1919(14) 0.6997 0.166(13) Uani 0.23(2) 1 d D U P E 2 H6A H 0.5344 -0.2108 0.7186 0.249 Uiso 0.23(2) 1 d R U P E 2 H6B H 0.4937 -0.2067 0.6828 0.249 Uiso 0.23(2) 1 d R U P E 2 H6C H 0.5100 -0.1704 0.7137 0.249 Uiso 0.23(2) 1 d R U P E 2 C32 C 0.5136(17) -0.1966(15) 0.6393(8) 0.155(13) Uani 0.23(2) 1 d D U P E 2 H32A H 0.5051 -0.2235 0.6436 0.232 Uiso 0.23(2) 1 d R U P E 2 H32B H 0.5308 -0.1999 0.6269 0.232 Uiso 0.23(2) 1 d R U P E 2 H32C H 0.4919 -0.1804 0.6224 0.232 Uiso 0.23(2) 1 d R U P E 2 C47 C 0.4053(6) 0.2085(8) 0.4877(6) 0.139(6) Uani 1 1 d . U . . . C35 C 0.3484(3) 0.3767(3) 0.5328(3) 0.109(4) Uani 1 1 d D U . . . C36 C 0.8204(5) 0.3525(5) 0.7477(7) 0.131(7) Uani 1 1 d D U . . . H36A H 0.8096 0.3717 0.7259 0.196 Uiso 1 1 calc R U . . . H36B H 0.8472 0.3489 0.7545 0.196 Uiso 1 1 calc R U . . . H36C H 0.8173 0.3631 0.7704 0.196 Uiso 1 1 calc R U . . . C31 C 0.3251 0.4091 0.5408 0.111(8) Uani 0.550(18) 1 d D U P F 1 H31A H 0.3367 0.4156 0.5688 0.167 Uiso 0.550(18) 1 d R U P F 1 H31B H 0.2996 0.3988 0.5334 0.167 Uiso 0.550(18) 1 d R U P F 1 H31C H 0.3241 0.4336 0.5257 0.167 Uiso 0.550(18) 1 d R U P F 1 C61 C 0.33083(13) 0.33587(2) 0.53619(9) 0.104(7) Uani 0.550(18) 1 d D U P F 1 H61A H 0.3250 0.3368 0.5590 0.156 Uiso 0.550(18) 1 d R U P F 1 H61B H 0.3493 0.3143 0.5398 0.156 Uiso 0.550(18) 1 d R U P F 1 H61C H 0.3078 0.3302 0.5127 0.156 Uiso 0.550(18) 1 d R U P F 1 C22 C 0.3423 0.3807 0.4914 0.102(8) Uani 0.550(18) 1 d D U P F 1 H22A H 0.3605 0.4002 0.4896 0.153 Uiso 0.550(18) 1 calc R U P F 1 H22B H 0.3167 0.3905 0.4756 0.153 Uiso 0.550(18) 1 calc R U P F 1 H22C H 0.3458 0.3541 0.4816 0.153 Uiso 0.550(18) 1 calc R U P F 1 C63 C 0.8403(8) 0.1673(11) 0.8637(9) 0.205(11) Uani 1 1 d . U . . . H63A H 0.8425 0.1772 0.8403 0.307 Uiso 1 1 d R U . . . H63B H 0.8289 0.1885 0.8735 0.307 Uiso 1 1 d R U . . . H63C H 0.8653 0.1605 0.8839 0.307 Uiso 1 1 d R U . . . C5 C 0.6856(10) 0.0300(8) 0.7605(10) 0.139(8) Uani 0.562(12) 1 d D U P B 1 H5 H 0.7077 0.0456 0.7610 0.166 Uiso 0.562(12) 1 calc R U P B 1 C1 C 0.6746(10) 0.0091(13) 0.7219(9) 0.202(16) Uani 0.562(12) 1 d D U P B 1 H1A H 0.6483 0.0051 0.7033 0.304 Uiso 0.562(12) 1 d R U P B 1 H1B H 0.6843 0.0339 0.7151 0.304 Uiso 0.562(12) 1 d R U P B 1 H1C H 0.6896 -0.0143 0.7207 0.304 Uiso 0.562(12) 1 d R U P B 1 C3 C 0.7064(12) 0.0026(13) 0.7947(10) 0.196(16) Uani 0.562(12) 1 d D U P B 1 H3A H 0.6950 0.0014 0.8133 0.294 Uiso 0.562(12) 1 d R U P B 1 H3B H 0.7324 0.0122 0.8082 0.294 Uiso 0.562(12) 1 d R U P B 1 H3C H 0.7061 -0.0246 0.7839 0.294 Uiso 0.562(12) 1 d R U P B 1 O1A O 0.5393(8) 0.0822(8) 0.6000(6) 0.102(6) Uani 0.438(12) 1 d D U P B 3 C2A C 0.5325(9) 0.0500(7) 0.5700(6) 0.112(8) Uani 0.438(12) 1 d D U P B 3 H2A H 0.5572 0.0487 0.5682 0.135 Uiso 0.438(12) 1 calc R U P B 3 C1A C 0.5096(10) 0.0767(11) 0.5360(6) 0.099(10) Uani 0.438(12) 1 d D U P B 3 H1AA H 0.4968 0.0598 0.5127 0.148 Uiso 0.438(12) 1 calc R U P B 3 H1AB H 0.5261 0.0963 0.5314 0.148 Uiso 0.438(12) 1 calc R U P B 3 H1AC H 0.4908 0.0914 0.5418 0.148 Uiso 0.438(12) 1 calc R U P B 3 C3A C 0.5256(12) 0.0065(9) 0.5764(12) 0.098(10) Uani 0.438(12) 1 d D U P B 3 H3AA H 0.5486 0.0015 0.6002 0.146 Uiso 0.438(12) 1 d R U P B 3 H3AB H 0.5249 -0.0120 0.5557 0.146 Uiso 0.438(12) 1 d R U P B 3 H3AC H 0.5036 0.0018 0.5817 0.146 Uiso 0.438(12) 1 d R U P B 3 C61A C 0.3240(8) 0.3859(16) 0.5529(9) 0.111(7) Uani 0.450(18) 1 d D U P F 2 H61D H 0.3340 0.3708 0.5777 0.167 Uiso 0.450(18) 1 d R U P F 2 H61E H 0.2991 0.3752 0.5358 0.167 Uiso 0.450(18) 1 d R U P F 2 H61F H 0.3219 0.4148 0.5581 0.167 Uiso 0.450(18) 1 d R U P F 2 C31A C 0.3428(11) 0.4280(16) 0.5053(12) 0.121(9) Uani 0.450(18) 1 d . U P F 2 H31D H 0.3181 0.4265 0.4830 0.182 Uiso 0.450(18) 1 d R U P F 2 H31E H 0.3621 0.4336 0.4959 0.182 Uiso 0.450(18) 1 d R U P F 2 H31F H 0.3428 0.4499 0.5229 0.182 Uiso 0.450(18) 1 d R U P F 2 C22A C 0.3379(11) 0.3539(15) 0.4983(12) 0.102(8) Uani 0.450(18) 1 d . U P F 2 H22D H 0.3611 0.3470 0.4959 0.153 Uiso 0.450(18) 1 d R U P F 2 H22E H 0.3207 0.3681 0.4747 0.153 Uiso 0.450(18) 1 d R U P F 2 H22F H 0.3260 0.3288 0.5016 0.153 Uiso 0.450(18) 1 d R U P F 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti1 0.0394(11) 0.0606(14) 0.0469(12) 0.0014(10) 0.0097(9) 0.0019(10) Ti13 0.0468(12) 0.0527(13) 0.0522(13) 0.0001(11) 0.0129(10) -0.0060(10) Ti4 0.0501(12) 0.0622(14) 0.0412(12) 0.0069(10) 0.0151(10) 0.0000(10) Ti11 0.0446(12) 0.0623(14) 0.0530(13) 0.0008(11) 0.0157(10) -0.0044(10) Ti2 0.0435(12) 0.0762(16) 0.0491(13) -0.0010(12) 0.0052(10) 0.0038(11) Ti3 0.0534(13) 0.0780(16) 0.0448(13) 0.0006(12) 0.0087(10) 0.0114(12) Ti6 0.0458(13) 0.103(2) 0.0772(17) 0.0402(16) 0.0078(12) -0.0069(13) Ti7 0.0887(19) 0.094(2) 0.0478(14) 0.0039(14) 0.0083(13) -0.0436(16) Br2 0.138(3) 0.156(4) 0.170(4) 0.049(3) 0.055(3) -0.038(3) Br2A 0.137(6) 0.114(6) 0.137(7) -0.019(5) 0.024(5) -0.047(5) O00B 0.041(4) 0.065(5) 0.052(4) 0.006(4) 0.017(3) 0.007(3) O00C 0.051(4) 0.043(4) 0.056(5) 0.002(4) 0.017(4) -0.002(3) O00D 0.054(5) 0.051(5) 0.045(4) -0.001(4) 0.011(4) -0.001(4) O00E 0.041(4) 0.045(4) 0.056(5) -0.006(4) 0.013(4) -0.005(3) O00F 0.049(4) 0.061(5) 0.065(5) 0.012(4) 0.016(4) -0.004(4) O00G 0.040(4) 0.082(5) 0.045(4) 0.005(4) 0.004(3) 0.005(4) O00H 0.052(4) 0.072(6) 0.055(5) 0.011(4) 0.026(4) 0.008(4) O00I 0.047(4) 0.059(5) 0.049(4) -0.001(4) 0.023(4) -0.002(4) O00J 0.055(5) 0.072(6) 0.055(5) 0.001(4) 0.013(4) -0.018(4) O00K 0.049(4) 0.075(5) 0.063(5) 0.015(4) 0.015(4) -0.012(4) O00L 0.044(4) 0.063(5) 0.058(4) -0.005(4) 0.006(4) -0.006(4) O00M 0.048(4) 0.052(5) 0.046(4) 0.000(4) 0.019(4) -0.002(4) O00N 0.045(4) 0.063(4) 0.041(4) 0.005(3) 0.011(3) -0.002(3) O00O 0.045(4) 0.053(5) 0.061(5) 0.008(4) 0.010(4) 0.001(4) O00P 0.068(5) 0.090(6) 0.075(6) 0.003(5) 0.028(5) -0.009(5) O00Q 0.043(4) 0.065(5) 0.049(4) 0.000(4) 0.011(3) -0.005(4) O00R 0.061(4) 0.061(5) 0.048(4) 0.004(4) 0.027(4) -0.010(4) O00S 0.040(4) 0.063(5) 0.051(4) 0.011(4) 0.019(4) -0.004(4) O00T 0.040(4) 0.071(5) 0.040(4) -0.004(4) 0.004(3) -0.003(4) O00U 0.061(4) 0.054(5) 0.068(5) -0.008(4) 0.013(4) 0.003(4) O00W 0.061(4) 0.060(4) 0.039(4) 0.001(3) 0.018(3) -0.014(4) O00X 0.053(4) 0.066(5) 0.059(4) 0.004(4) 0.021(4) -0.007(4) O00Y 0.044(4) 0.071(5) 0.050(4) -0.003(4) 0.014(3) -0.004(4) O00Z 0.051(4) 0.069(5) 0.059(5) -0.002(4) 0.014(4) 0.001(4) O3 0.100(6) 0.131(7) 0.111(7) 0.017(6) 0.046(5) 0.007(6) Br5 0.262(5) 0.259(5) 0.258(5) -0.030(4) 0.153(4) 0.073(4) C2 0.107(8) 0.145(9) 0.143(9) 0.031(8) 0.076(7) 0.032(7) C4 0.154(11) 0.182(12) 0.177(11) 0.042(11) 0.092(10) 0.035(10) O1 0.102(8) 0.120(9) 0.175(10) 0.043(9) 0.062(8) 0.030(7) O010 0.057(4) 0.073(5) 0.039(4) 0.004(4) 0.012(3) -0.003(4) O011 0.044(4) 0.088(5) 0.058(5) 0.004(4) 0.004(4) 0.003(4) O012 0.052(4) 0.080(5) 0.070(5) -0.001(4) 0.019(4) 0.002(4) O013 0.083(7) 0.080(7) 0.079(7) 0.014(5) 0.042(6) 0.009(5) O014 0.072(5) 0.093(6) 0.056(5) 0.011(5) 0.013(4) -0.003(5) C015 0.047(7) 0.056(7) 0.052(7) 0.000 0.010(6) 0.000 C017 0.045(5) 0.093(6) 0.051(5) 0.017(5) 0.012(4) 0.015(5) O018 0.068(5) 0.083(5) 0.052(5) 0.004(4) 0.013(4) 0.010(4) C019 0.045(5) 0.068(7) 0.055(6) -0.005(5) 0.007(5) 0.000(5) O01A 0.069(5) 0.098(6) 0.085(6) 0.007(5) 0.000(5) -0.005(5) C01B 0.057(6) 0.077(6) 0.065(6) -0.001(5) 0.020(5) -0.001(5) C01E 0.062(6) 0.079(6) 0.056(6) -0.004(5) 0.029(5) 0.006(5) C01F 0.043(5) 0.051(5) 0.058(5) -0.010(5) 0.000(5) -0.004(5) C01G 0.041(7) 0.046(7) 0.047(7) 0.000 0.010(6) 0.000 C01H 0.054(5) 0.075(6) 0.051(5) 0.008(5) 0.012(5) 0.005(5) C01I 0.059(7) 0.038(7) 0.051(7) 0.000 0.008(6) 0.000 C01J 0.040(5) 0.069(6) 0.064(6) 0.002(5) 0.008(5) -0.008(5) C01L 0.057(6) 0.070(6) 0.075(6) 0.010(6) 0.023(5) 0.011(5) C01M 0.041(5) 0.061(6) 0.065(6) 0.002(5) 0.010(5) -0.003(5) C01N 0.063(6) 0.089(8) 0.060(6) 0.001(6) 0.011(5) 0.005(6) C01O 0.043(5) 0.070(6) 0.060(6) 0.009(5) 0.021(5) 0.001(5) C01P 0.059(5) 0.075(6) 0.051(5) 0.010(5) 0.011(5) 0.007(5) C01Q 0.037(5) 0.078(6) 0.063(6) -0.005(5) 0.009(5) 0.004(5) C01R 0.064(6) 0.092(7) 0.057(6) -0.005(6) 0.007(5) 0.009(6) C01S 0.059(6) 0.068(6) 0.053(5) 0.000(5) 0.016(5) -0.012(5) C01T 0.048(5) 0.058(6) 0.045(5) -0.007(5) 0.019(4) -0.015(5) O01U 0.104(6) 0.093(6) 0.050(4) -0.012(4) 0.021(4) -0.038(5) C01V 0.044(5) 0.067(6) 0.066(6) 0.002(5) 0.024(5) -0.007(5) C01W 0.046(5) 0.108(7) 0.049(5) 0.001(5) 0.015(5) -0.005(5) C01X 0.060(6) 0.082(7) 0.080(7) 0.006(6) 0.024(5) 0.004(6) C01Y 0.046(5) 0.086(6) 0.046(5) -0.001(5) 0.012(4) 0.003(5) C01Z 0.056(5) 0.093(7) 0.045(5) -0.002(5) 0.022(5) -0.001(5) C020 0.061(6) 0.069(6) 0.067(6) -0.003(5) 0.008(5) -0.013(5) C021 0.052(5) 0.071(6) 0.058(6) -0.004(5) 0.015(5) 0.001(5) C022 0.046(5) 0.106(7) 0.055(6) 0.010(6) 0.018(5) 0.022(5) C023 0.047(7) 0.034(7) 0.054(7) 0.000 0.008(6) 0.000 C024 0.048(5) 0.062(6) 0.064(6) -0.003(5) 0.004(5) 0.003(5) C025 0.050(5) 0.061(6) 0.043(5) -0.006(5) 0.020(4) -0.010(5) C026 0.079(7) 0.076(7) 0.079(7) -0.006(6) 0.019(6) -0.005(6) C027 0.054(5) 0.095(7) 0.063(6) 0.013(6) 0.016(5) 0.000(5) C028 0.053(5) 0.075(6) 0.055(6) 0.002(5) 0.011(5) 0.005(5) C029 0.064(6) 0.073(7) 0.063(6) 0.024(6) 0.022(5) 0.008(6) C02A 0.075(6) 0.061(6) 0.064(6) -0.006(5) 0.019(5) 0.004(5) C02B 0.046(5) 0.097(6) 0.043(5) 0.001(5) 0.009(4) -0.008(5) C02C 0.043(5) 0.075(6) 0.054(5) -0.004(5) 0.000(5) 0.002(5) C02D 0.062(6) 0.076(6) 0.049(5) -0.004(5) 0.014(5) -0.012(5) C02E 0.061(6) 0.073(7) 0.061(6) -0.005(6) 0.001(5) -0.005(6) C02F 0.067(7) 0.087(8) 0.069(7) 0.006(6) 0.017(6) 0.012(6) C02G 0.054(5) 0.082(7) 0.060(6) 0.018(5) 0.009(5) 0.009(5) C02H 0.065(6) 0.091(7) 0.063(6) -0.002(6) 0.030(5) 0.004(5) C02I 0.078(6) 0.072(6) 0.060(6) 0.001(5) 0.016(5) -0.013(6) C02J 0.053(5) 0.090(6) 0.045(5) 0.008(5) 0.007(5) -0.004(5) C02K 0.044(6) 0.105(8) 0.050(6) 0.016(6) 0.011(5) -0.003(6) C02M 0.054(6) 0.085(7) 0.071(7) 0.006(6) 0.018(5) -0.012(6) C02N 0.061(6) 0.070(7) 0.056(6) 0.001(6) -0.002(5) 0.007(6) C02O 0.093(8) 0.066(7) 0.087(8) -0.014(6) 0.010(7) 0.013(6) C02P 0.057(6) 0.072(7) 0.064(6) -0.001(6) 0.022(5) -0.007(5) C02Q 0.068(6) 0.082(6) 0.041(5) -0.002(5) 0.011(5) -0.010(5) O02R 0.060(5) 0.117(7) 0.116(6) 0.054(6) 0.016(5) 0.006(5) C02S 0.069(6) 0.078(6) 0.063(6) -0.006(5) 0.023(5) 0.004(5) C02T 0.053(5) 0.072(6) 0.071(6) -0.003(5) 0.016(5) 0.003(5) C02U 0.068(7) 0.082(7) 0.070(7) -0.016(6) 0.004(6) -0.012(6) C02V 0.085(6) 0.066(6) 0.073(6) -0.009(6) 0.011(6) 0.002(6) C02W 0.066(6) 0.074(7) 0.081(7) 0.003(6) 0.026(6) -0.011(6) C02X 0.060(6) 0.084(7) 0.050(6) 0.001(6) 0.014(5) -0.013(6) C02Y 0.055(6) 0.090(7) 0.056(6) 0.005(6) 0.013(5) -0.007(6) C02Z 0.026(6) 0.103(12) 0.144(14) -0.007(11) 0.006(8) -0.005(7) C030 0.076(7) 0.072(7) 0.089(7) 0.019(6) 0.027(6) 0.003(6) C031 0.064(6) 0.089(7) 0.088(7) 0.014(6) 0.008(6) 0.002(6) C032 0.071(6) 0.074(6) 0.057(6) 0.003(5) 0.023(5) -0.005(5) C034 0.057(5) 0.057(6) 0.059(6) 0.002(5) 0.012(5) -0.003(5) C035 0.054(5) 0.092(7) 0.048(5) 0.008(5) 0.009(5) -0.014(5) C036 0.062(7) 0.095(8) 0.079(7) 0.015(7) -0.006(6) -0.005(6) C037 0.053(6) 0.100(8) 0.055(6) -0.012(6) 0.017(5) -0.007(6) C038 0.080(7) 0.074(7) 0.093(7) 0.013(6) 0.031(6) -0.002(6) C039 0.067(6) 0.084(7) 0.057(6) 0.003(6) 0.013(5) -0.006(6) C03A 0.055(6) 0.122(8) 0.070(6) 0.009(6) 0.009(5) 0.004(6) C03B 0.039(5) 0.081(7) 0.088(7) -0.007(6) 0.013(5) 0.008(5) C03D 0.055(6) 0.076(7) 0.081(6) 0.015(6) 0.008(5) 0.004(5) C03E 0.049(6) 0.108(8) 0.060(6) 0.003(6) 0.013(5) 0.008(6) C03F 0.049(6) 0.082(7) 0.051(6) 0.011(6) 0.014(5) -0.006(5) C03G 0.067(6) 0.082(7) 0.066(6) 0.004(6) 0.023(5) -0.004(5) C03H 0.050(5) 0.097(7) 0.064(6) 0.019(6) 0.013(5) 0.002(5) C03I 0.057(6) 0.120(8) 0.053(6) 0.009(6) 0.010(5) -0.013(6) C03J 0.055(5) 0.083(7) 0.053(6) 0.001(5) 0.017(5) -0.003(5) C03K 0.055(6) 0.077(6) 0.056(6) 0.004(5) -0.008(5) 0.006(5) C03L 0.042(6) 0.160(9) 0.058(6) 0.005(7) 0.013(5) 0.004(6) C03M 0.047(6) 0.064(7) 0.076(7) 0.008(6) 0.007(5) 0.006(5) C03N 0.072(7) 0.101(8) 0.071(7) 0.021(7) 0.016(6) 0.024(7) C03O 0.064(6) 0.106(7) 0.049(6) 0.014(6) 0.010(5) -0.004(6) C03P 0.085(7) 0.082(7) 0.077(7) -0.005(6) 0.032(6) 0.013(6) C03Q 0.087(7) 0.102(8) 0.065(7) 0.009(6) 0.040(6) -0.001(7) C03R 0.085(6) 0.056(6) 0.082(6) -0.005(6) 0.010(6) -0.001(6) C03S 0.074(7) 0.065(7) 0.084(7) -0.003(6) 0.009(6) -0.009(6) C03T 0.043(5) 0.118(7) 0.051(5) -0.005(6) 0.006(5) -0.016(5) C03U 0.052(6) 0.125(8) 0.047(6) 0.021(6) 0.006(5) -0.006(6) C03V 0.073(7) 0.071(7) 0.072(7) -0.009(6) 0.022(6) -0.004(6) C03X 0.097(7) 0.095(7) 0.085(7) -0.002(6) 0.045(6) 0.009(6) C03Y 0.048(6) 0.114(8) 0.060(6) -0.006(6) 0.015(5) -0.015(6) C03Z 0.077(7) 0.102(8) 0.068(7) 0.003(6) 0.035(6) 0.002(6) C040 0.075(7) 0.078(7) 0.062(6) 0.001(6) 0.013(6) -0.018(6) C041 0.093(8) 0.105(9) 0.062(7) -0.007(7) 0.006(6) 0.029(7) C042 0.070(7) 0.094(8) 0.062(7) -0.002(6) -0.004(6) -0.004(7) O043 0.088(9) 0.101(10) 0.26(2) 0.053(11) 0.063(11) 0.008(7) C044 0.060(6) 0.111(8) 0.072(7) 0.024(7) 0.020(6) 0.033(6) C045 0.065(6) 0.096(8) 0.061(6) 0.004(6) 0.027(6) -0.009(6) C46 0.115(12) 0.118(12) 0.086(10) -0.027(10) -0.033(9) 0.034(10) C047 0.096(8) 0.090(8) 0.042(6) 0.004(6) 0.012(6) -0.006(7) C048 0.051(6) 0.064(6) 0.061(6) 0.007(6) 0.008(5) 0.004(5) C049 0.076(7) 0.087(8) 0.081(7) 0.004(7) 0.027(6) 0.010(6) C04B 0.071(6) 0.097(7) 0.059(6) 0.005(6) 0.028(5) 0.003(6) C04C 0.053(6) 0.104(8) 0.066(7) 0.007(6) 0.023(5) -0.003(6) C04D 0.083(6) 0.120(8) 0.067(6) 0.003(6) 0.043(5) -0.006(6) C04E 0.064(6) 0.071(7) 0.081(7) 0.012(6) -0.005(6) 0.004(6) C04F 0.050(6) 0.085(7) 0.092(7) -0.003(6) 0.017(5) -0.002(5) C04G 0.076(7) 0.114(8) 0.081(7) 0.019(7) -0.012(6) -0.005(7) C04H 0.102(8) 0.057(7) 0.090(8) 0.002(6) -0.005(7) -0.007(6) C04I 0.079(8) 0.156(10) 0.069(7) 0.035(8) 0.008(7) 0.001(8) C04J 0.054(6) 0.094(8) 0.118(9) -0.001(7) 0.023(7) -0.003(6) C04L 0.047(6) 0.182(9) 0.062(6) 0.014(7) 0.012(5) 0.016(6) C04N 0.063(6) 0.147(8) 0.062(6) 0.028(7) 0.000(6) 0.002(7) C04O 0.048(6) 0.104(8) 0.060(6) 0.013(6) 0.008(5) 0.016(6) C04P 0.081(6) 0.120(8) 0.087(7) 0.027(7) 0.023(6) 0.043(7) C04Q 0.060(6) 0.097(8) 0.046(6) 0.006(6) 0.012(5) -0.002(6) C04R 0.070(6) 0.088(7) 0.062(6) -0.015(6) 0.000(5) -0.003(6) C04S 0.054(6) 0.153(9) 0.051(6) 0.017(7) 0.007(5) 0.012(7) C45 0.094(12) 0.218(19) 0.072(11) 0.005(12) 0.013(10) -0.043(13) C04U 0.071(7) 0.076(7) 0.082(7) 0.002(7) -0.023(6) 0.001(6) C04W 0.065(7) 0.141(9) 0.062(7) 0.021(7) 0.015(6) 0.002(7) C04X 0.121(8) 0.112(8) 0.051(6) 0.005(6) 0.030(6) 0.014(7) C04Y 0.104(8) 0.096(8) 0.053(6) -0.001(6) 0.030(6) 0.005(7) C050 0.073(7) 0.082(7) 0.106(8) -0.004(7) -0.023(6) 0.003(6) C051 0.062(8) 0.092(9) 0.102(9) 0.012(8) 0.016(7) 0.000(7) C054 0.086(7) 0.097(7) 0.087(7) 0.020(7) 0.024(6) 0.017(6) C055 0.107(12) 0.114(13) 0.083(11) -0.034(10) -0.031(10) 0.019(11) C41 0.116(9) 0.075(7) 0.115(9) 0.002(7) 0.030(8) -0.006(7) C10 0.138(14) 0.148(15) 0.072(10) -0.006(11) -0.002(10) 0.071(12) C059 0.108(13) 0.177(17) 0.102(13) -0.027(13) 0.050(11) -0.008(13) C60 0.115(13) 0.115(13) 0.080(11) 0.003(10) -0.022(10) 0.007(11) C05B 0.101(12) 0.182(17) 0.081(11) 0.013(12) 0.022(10) 0.003(12) C05C 0.113(12) 0.129(14) 0.057(9) 0.016(9) -0.002(9) 0.038(11) C12 0.129(14) 0.073(12) 0.124(15) 0.006(12) 0.035(13) -0.005(12) C05E 0.067(9) 0.127(13) 0.109(12) -0.041(11) 0.019(9) -0.021(9) C05G 0.101(12) 0.159(16) 0.075(10) 0.039(11) -0.002(9) -0.006(12) C40 0.070(8) 0.161(10) 0.066(7) 0.009(8) 0.006(6) -0.037(8) C05J 0.081(8) 0.102(9) 0.073(7) -0.020(7) -0.007(7) -0.011(7) C13 0.081(12) 0.134(16) 0.182(18) 0.018(15) -0.038(13) -0.009(12) C20 0.099(13) 0.213(19) 0.096(13) -0.009(14) -0.011(11) -0.020(14) C05P 0.095(8) 0.151(10) 0.085(8) -0.001(8) 0.050(7) -0.018(8) C7 0.100(8) 0.130(10) 0.112(9) 0.048(8) 0.024(8) 0.053(8) C14 0.138(15) 0.079(13) 0.127(15) 0.011(12) 0.027(13) -0.005(13) C05W 0.139(14) 0.179(18) 0.114(13) 0.008(13) 0.070(12) -0.043(14) C28 0.26(2) 0.153(18) 0.106(14) 0.006(14) 0.057(15) 0.024(18) C05Y 0.096(8) 0.131(10) 0.074(8) 0.015(8) 0.014(7) 0.004(8) C060 0.118(9) 0.116(9) 0.110(9) 0.006(8) 0.067(8) -0.001(8) C42 0.137(16) 0.20(2) 0.119(15) -0.001(16) -0.015(14) -0.018(16) C56 0.134(15) 0.155(17) 0.112(14) 0.038(13) -0.050(13) -0.040(14) C59 0.100(12) 0.177(17) 0.085(12) 0.044(12) -0.012(10) 0.001(13) C16 0.071(10) 0.115(12) 0.178(15) 0.011(12) 0.004(10) -0.011(9) C11 0.163(17) 0.152(17) 0.092(13) -0.002(13) 0.000(13) 0.055(14) C06C 0.129(14) 0.145(16) 0.160(16) 0.010(14) 0.089(12) 0.007(12) C38 0.072(8) 0.231(12) 0.094(9) 0.016(9) 0.003(8) 0.037(9) C06E 0.088(10) 0.116(13) 0.109(12) 0.000(10) 0.045(10) 0.022(10) C27 0.087(8) 0.099(9) 0.140(10) 0.005(9) -0.033(8) -0.005(8) C06G 0.132(15) 0.197(19) 0.066(11) 0.047(12) -0.016(11) -0.008(14) C37 0.189(11) 0.140(10) 0.083(8) 0.014(9) 0.040(8) 0.027(10) C17 0.101(13) 0.29(2) 0.090(13) 0.044(15) 0.005(11) 0.073(15) C50 0.170(15) 0.166(15) 0.163(15) 0.079(13) -0.009(12) -0.026(13) C57 0.141(16) 0.151(17) 0.130(16) 0.024(15) -0.040(14) 0.016(14) C15 0.112(14) 0.062(11) 0.139(14) -0.003(11) 0.055(12) 0.007(12) C9 0.220(19) 0.164(17) 0.091(12) -0.033(12) 0.071(13) 0.040(16) C23 0.129(15) 0.128(15) 0.149(17) -0.035(14) -0.063(14) 0.001(13) C49 0.22(2) 0.21(2) 0.095(14) 0.003(16) 0.012(15) 0.016(19) C58 0.130(10) 0.117(10) 0.123(9) 0.038(9) 0.024(9) 0.037(8) C30 0.185(19) 0.169(19) 0.167(18) 0.062(16) 0.042(16) 0.036(16) C8 0.171(18) 0.168(19) 0.178(18) 0.026(16) 0.049(16) 0.059(16) C44 0.212(19) 0.120(15) 0.140(16) 0.078(13) 0.034(15) 0.076(14) C21 0.173(16) 0.163(17) 0.176(16) 0.021(15) 0.124(14) -0.004(15) C29 0.124(14) 0.174(17) 0.102(12) -0.044(12) 0.061(11) -0.019(13) C19 0.092(14) 0.131(17) 0.117(16) 0.045(14) 0.040(13) 0.084(13) C51 0.119(15) 0.141(17) 0.133(16) 0.050(16) 0.021(14) 0.057(15) C43 0.129(16) 0.070(15) 0.132(16) 0.002(14) 0.048(15) 0.003(15) C39 0.142(16) 0.070(15) 0.129(16) 0.007(15) 0.030(15) -0.003(15) C33 0.121(17) 0.057(14) 0.136(16) -0.002(14) 0.031(15) -0.006(16) C34 0.066(10) 0.26(2) 0.092(12) 0.031(14) 0.010(9) 0.054(13) C54 0.107(15) 0.127(17) 0.131(17) 0.033(15) 0.014(15) 0.079(14) C69 0.153(15) 0.161(17) 0.123(14) -0.024(13) 0.083(12) -0.023(14) O2 0.062(8) 0.118(10) 0.084(8) 0.006(8) 0.021(7) -0.009(7) C53 0.104(14) 0.126(17) 0.122(17) 0.052(14) 0.026(14) 0.066(14) C52 0.113(15) 0.128(17) 0.129(17) 0.033(15) 0.032(14) 0.072(14) C26 0.111(15) 0.139(18) 0.125(16) 0.054(15) 0.011(15) 0.066(15) C04 0.119(8) 0.063(7) 0.103(8) -0.011(6) 0.001(7) 0.012(6) C48 0.150(11) 0.078(8) 0.137(11) -0.006(8) -0.006(9) 0.006(8) C25 0.165(17) 0.081(13) 0.162(17) -0.017(13) -0.003(15) 0.024(13) C18 0.155(16) 0.076(12) 0.151(17) 0.010(13) -0.022(14) 0.010(13) C62 0.164(17) 0.085(13) 0.164(17) -0.006(14) -0.029(15) 0.003(13) C24 0.155(18) 0.078(16) 0.150(19) -0.010(17) -0.011(17) 0.016(16) C6 0.162(18) 0.088(16) 0.159(18) -0.005(16) -0.018(17) 0.003(16) C32 0.157(18) 0.079(16) 0.149(18) -0.008(16) -0.012(17) 0.012(16) C47 0.103(9) 0.134(10) 0.104(9) 0.044(8) -0.030(8) -0.024(8) C35 0.065(7) 0.152(10) 0.078(7) 0.013(8) -0.002(6) 0.005(7) C36 0.066(10) 0.125(14) 0.167(16) 0.022(13) 0.016(11) -0.020(10) C31 0.061(12) 0.166(17) 0.068(13) 0.012(14) -0.010(11) 0.002(13) C61 0.061(11) 0.146(14) 0.085(12) 0.005(12) 0.010(10) 0.003(11) C22 0.058(11) 0.153(17) 0.068(12) 0.027(14) 0.001(10) 0.015(14) C63 0.142(17) 0.24(2) 0.147(18) -0.010(18) -0.020(15) -0.004(18) C5 0.094(12) 0.151(14) 0.127(13) 0.004(12) 0.006(12) -0.016(11) C1 0.14(2) 0.19(3) 0.21(3) -0.03(2) 0.01(2) -0.02(2) C3 0.11(2) 0.20(3) 0.18(2) 0.03(2) -0.03(2) -0.04(2) O1A 0.107(10) 0.120(11) 0.089(10) -0.005(9) 0.050(8) 0.007(10) C2A 0.116(12) 0.119(13) 0.101(12) -0.011(11) 0.046(11) 0.009(12) C1A 0.099(16) 0.099(17) 0.107(17) -0.011(14) 0.051(13) 0.001(14) C3A 0.096(16) 0.111(17) 0.090(16) -0.003(14) 0.044(13) -0.006(14) C61A 0.058(12) 0.164(17) 0.074(14) 0.014(14) -0.008(10) 0.001(14) C31A 0.073(13) 0.168(17) 0.077(14) 0.027(14) -0.013(12) 0.007(14) C22A 0.059(12) 0.152(17) 0.079(13) 0.012(14) 0.014(11) 0.010(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 Ti2 3.206(3) . ? Ti1 O00B 1.917(8) . ? Ti1 O00E 2.109(8) 2_656 ? Ti1 O00G 2.108(8) . ? Ti1 O00O 2.116(8) . ? Ti1 O00T 1.835(8) . ? Ti1 O00X 1.791(9) . ? Ti13 Ti7 3.189(3) . ? Ti13 O00C 2.105(8) . ? Ti13 O00D 2.098(8) . ? Ti13 O00F 1.886(8) . ? Ti13 O00J 2.097(8) . ? Ti13 O00L 1.831(8) . ? Ti13 O00U 1.780(9) . ? Ti4 Ti3 3.135(3) . ? Ti4 O00I 2.093(8) . ? Ti4 O00N 1.911(8) . ? Ti4 O00Q 2.116(8) . ? Ti4 O00R 1.788(8) . ? Ti4 O00S 2.119(8) . ? Ti4 O010 1.840(8) . ? Ti11 Ti6 3.173(3) . ? Ti11 O00H 2.072(8) . ? Ti11 O00K 2.146(9) . ? Ti11 O00M 2.106(8) . ? Ti11 O00W 1.870(8) . ? Ti11 O00Y 1.829(8) . ? Ti11 O00Z 1.796(9) . ? Ti2 Ti3 3.079(3) . ? Ti2 O00B 2.083(8) . ? Ti2 O00G 1.954(9) . ? Ti2 O00N 1.947(8) . ? Ti2 O00P 2.201(10) . ? Ti2 O011 1.863(9) . ? Ti2 O014 1.761(9) . ? Ti3 O00B 1.870(8) . ? Ti3 O00N 1.986(8) . ? Ti3 O00Q 1.992(8) . ? Ti3 O012 1.976(10) . ? Ti3 O013 2.112(10) . ? Ti3 O018 1.762(9) . ? Ti6 Ti7 3.053(4) . ? Ti6 O00F 1.901(8) . ? Ti6 O00K 1.979(8) . ? Ti6 O00W 2.039(8) . ? Ti6 O3 1.776(14) . ? Ti6 C2 2.619(19) . ? Ti6 O02R 1.675(10) . ? Ti6 O043 2.328(18) . ? Ti6 O1A 2.024(19) . ? Ti7 O00F 2.045(8) . ? Ti7 O00J 2.003(9) . ? Ti7 O00W 1.928(8) . ? Ti7 O1 2.196(17) . ? Ti7 O01U 1.713(10) . ? Ti7 O2 1.957(18) . ? Br2 C051 2.022(18) . ? Br2A C051 2.055(19) . ? O00C C015 1.257(11) . ? O00D C01G 1.242(11) . ? O00E Ti1 2.109(8) 2_656 ? O00E C01I 1.271(10) . ? O00G C017 1.415(16) . ? O00H C01T 1.269(14) . ? O00I C01T 1.265(15) . ? O00J C01J 1.392(16) . ? O00K C01S 1.427(16) . ? O00L C01F 1.331(14) . ? O00M C025 1.238(14) . ? O00O C023 1.233(10) . ? O00P C01X 1.282(17) . ? O00Q C01M 1.406(14) . ? O00R C032 1.360(16) . ? O00S C025 1.228(14) . ? O00T C02C 1.387(14) . ? O00U C02A 1.370(17) . ? O00X C01V 1.354(16) . ? O00Y C02B 1.439(15) . ? O00Z C01E 1.390(15) . ? O3 C2 1.372(14) . ? Br5 C4 1.71(2) . ? C2 C4 1.574(12) . ? C2 O1 1.382(14) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? O010 C02J 1.360(15) . ? O011 C027 1.364(16) . ? O012 C01X 1.227(17) . ? O014 C05Y 1.42(2) . ? C015 O00C 1.257(11) 2_656 ? C015 C01G 1.55(3) . ? C017 C022 1.465(18) . ? C017 C02G 1.34(2) . ? O018 C01P 1.343(15) . ? C019 H019 0.9500 . ? C019 C01H 1.468(18) . ? C019 C01R 1.397(19) . ? O01A C01H 1.534(18) . ? O01A C01Q 1.550(18) . ? C01B C01J 1.42(2) . ? C01B C026 1.56(2) . ? C01B C049 1.42(2) . ? C01E C02H 1.36(2) . ? C01E C02S 1.286(18) . ? C01F C020 1.412(19) . ? C01F C024 1.512(18) . ? C01G O00D 1.242(11) 2_656 ? C01H C01P 1.375(19) . ? C01I O00E 1.271(10) 2_656 ? C01I C023 1.56(2) . ? C01J C01O 1.357(18) . ? C01L C01V 1.349(18) . ? C01L C029 1.58(2) . ? C01L C030 1.36(2) . ? C01M C01Q 1.349(18) . ? C01M C021 1.401(19) . ? C01N H01N 0.9500 . ? C01N C01R 1.37(2) . ? C01N C028 1.434(19) . ? C01O C02F 1.398(19) . ? C01O C03F 1.520(19) . ? C01P C028 1.393(19) . ? C01Q C03B 1.420(17) . ? C01R C041 1.540(11) . ? C01S C02D 1.362(19) . ? C01S C02I 1.34(2) . ? C01T C025 1.544(17) . ? O01U C02Q 1.481(15) . ? C01V C02T 1.391(19) . ? C01W C02B 1.317(18) . ? C01W C02Y 1.485(18) . ? C01W C04S 1.49(2) . ? C01X C051 1.56(2) . ? C01Y C02K 1.435(18) . ? C01Y C02Q 1.278(18) . ? C01Y C03F 1.566(18) . ? C01Z C02Q 1.356(19) . ? C01Z C02Y 1.529(19) . ? C01Z C03Y 1.407(18) . ? C020 C02U 1.413(19) . ? C020 C03S 1.52(2) . ? C021 C02M 1.407(19) . ? C021 C02P 1.489(19) . ? C022 C044 1.368(19) . ? C022 C04O 1.56(2) . ? C023 O00O 1.233(10) 2_656 ? C024 C02E 1.406(18) . ? C024 C03M 1.476(19) . ? C026 H02A 0.9900 . ? C026 H02B 0.9900 . ? C026 C02V 1.58(2) . ? C027 C03H 1.40(2) . ? C027 C03J 1.41(2) . ? C028 C048 1.489(18) . ? C029 H02C 0.9900 . ? C029 H02D 0.9900 . ? C029 C02G 1.574(19) . ? C02A C02V 1.36(2) . ? C02A C03R 1.44(2) . ? C02B C03T 1.360(19) . ? C02C C034 1.399(18) . ? C02C C03K 1.38(2) . ? C02D C040 1.52(2) . ? C02D C047 1.489(19) . ? C02E H02E 0.9500 . ? C02E C04R 1.41(2) . ? C02F H02F 0.9500 . ? C02F C054 1.35(2) . ? C02G C03N 1.45(2) . ? C02H C037 1.61(2) . ? C02H C03Z 1.39(2) . ? C02I C03V 1.52(2) . ? C02I C04Y 1.44(2) . ? C02J C035 1.483(19) . ? C02J C03O 1.386(19) . ? C02K H02K 0.9500 . ? C02K C03I 1.39(2) . ? C02M H02M 0.9500 . ? C02M C04F 1.40(2) . ? C02N H02G 0.9900 . ? C02N H02H 0.9900 . ? C02N C02T 1.52(2) . ? C02N C03K 1.549(19) . ? C02O H02O 0.9500 . ? C02O C02V 1.39(2) . ? C02O C04 1.37(2) . ? C02P H02I 0.9900 . ? C02P H02J 0.9900 . ? C02P C03G 1.58(2) . ? O02R C031 1.348(18) . ? C02S C03P 1.42(2) . ? C02S C03V 1.56(2) . ? C02T C02W 1.34(2) . ? C02U H02U 0.9500 . ? C02U C04R 1.39(2) . ? C02W H02W 0.9500 . ? C02W C038 1.34(2) . ? C02X H02L 0.9900 . ? C02X H02N 0.9900 . ? C02X C035 1.488(19) . ? C02X C03J 1.48(2) . ? C02Y H02P 0.9900 . ? C02Y H02Q 0.9900 . ? C02Z H02R 0.9800 . ? C02Z H02S 0.9800 . ? C02Z H02T 0.9800 . ? C02Z C04J 1.56(2) . ? C030 H030 0.9500 . ? C030 C038 1.40(2) . ? C031 C039 1.49(2) . ? C031 C03D 1.39(2) . ? C032 C03G 1.39(2) . ? C032 C04B 1.42(2) . ? C034 C048 1.504(19) . ? C034 C04E 1.385(19) . ? C035 C03U 1.380(18) . ? C036 H036 0.9500 . ? C036 C03D 1.38(2) . ? C036 C04G 1.50(2) . ? C037 H03A 0.9900 . ? C037 H03B 0.9900 . ? C037 C03T 1.57(2) . ? C038 C41 1.53(2) . ? C039 C040 1.49(2) . ? C039 C042 1.36(2) . ? C03A C03E 1.34(2) . ? C03A C04C 1.41(2) . ? C03A C35 1.527(10) . ? C03B H03C 0.9500 . ? C03B C04F 1.43(2) . ? C03D C03M 1.46(2) . ? C03E H03E 0.9500 . ? C03E C03H 1.377(19) . ? C03F H03D 0.9900 . ? C03F H03F 0.9900 . ? C03G C045 1.326(19) . ? C03H C04O 1.42(2) . ? C03I C03Y 1.43(2) . ? C03I C40 1.51(2) . ? C03J C04C 1.363(19) . ? C03K C04U 1.319(19) . ? C03L H03L 0.9500 . ? C03L C03T 1.44(2) . ? C03L C04L 1.38(2) . ? C03M H03G 0.9900 . ? C03M H03H 0.9900 . ? C03N H03N 0.9500 . ? C03N C04P 1.39(2) . ? C03O C04Q 1.52(2) . ? C03O C04W 1.38(2) . ? C03P H03P 0.9500 . ? C03P C03X 1.32(2) . ? C03Q H03Q 0.9500 . ? C03Q C04B 1.31(2) . ? C03Q C04D 1.45(2) . ? C03R C03S 1.50(2) . ? C03R C04H 1.39(2) . ? C03S H03I 0.9900 . ? C03S H03J 0.9900 . ? C03U H03U 0.9500 . ? C03U C04N 1.39(2) . ? C03V H03K 0.9900 . ? C03V H03M 0.9900 . ? C03X C03Z 1.47(2) . ? C03X C060 1.49(2) . ? C03Y H03Y 0.9500 . ? C03Z H03Z 0.9500 . ? C040 H04A 0.9900 . ? C040 H04B 0.9900 . ? C041 C46 1.535(11) . ? C041 C10 1.530(11) . ? C041 C11 1.551(12) . ? C042 H042 0.9500 . ? C042 C04G 1.24(2) . ? C044 H044 0.9500 . ? C044 C04P 1.45(3) . ? C045 H045 0.9500 . ? C045 C04D 1.38(2) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C047 H047 0.9500 . ? C047 C04X 1.35(2) . ? C048 H04C 0.9900 . ? C048 H04D 0.9900 . ? C049 H049 0.9500 . ? C049 C054 1.31(2) . ? C04B C04Q 1.52(2) . ? C04C H04E 0.9500 . ? C04D C05P 1.64(2) . ? C04E H04F 0.9500 . ? C04E C050 1.38(2) . ? C04F C04J 1.55(2) . ? C04G C47 1.60(2) . ? C04H H04H 0.9500 . ? C04H C04 1.39(2) . ? C04I C04N 1.60(2) . ? C04I C05G 1.54(3) . ? C04I C59 1.51(3) . ? C04I C06G 1.59(3) . ? C04J C06E 1.53(2) . ? C04J C36 1.554(11) . ? C04L C04S 1.37(2) . ? C04L C38 1.50(2) . ? C04N C04W 1.42(2) . ? C04O H04G 0.9900 . ? C04O H04I 0.9900 . ? C04P C7 1.46(2) . ? C04Q H04J 0.9900 . ? C04Q H04K 0.9900 . ? C04R C05J 1.55(2) . ? C04S H04S 0.9500 . ? C45 H45A 0.9804 . ? C45 H45B 0.9800 . ? C45 H45C 0.9803 . ? C45 C40 1.46(2) . ? C04U H04U 0.9500 . ? C04U C050 1.53(2) . ? C04W H04W 0.9500 . ? C04X C04Y 1.43(2) . ? C04X C37 1.45(3) . ? C04Y H04Y 0.9500 . ? C050 C27 1.53(2) . ? C051 H05A 0.9900 . ? C051 H05B 0.9900 . ? C051 H05C 0.9900 . ? C051 H05D 0.9900 . ? C054 C58 1.508(11) . ? C055 H05E 0.9800 . ? C055 H05F 0.9800 . ? C055 H05G 0.9800 . ? C055 C05J 1.55(3) . ? C41 C12 1.545(11) . ? C41 C14 1.533(11) . ? C41 C15 1.521(11) . ? C41 C43 1.56(2) . ? C41 C39 1.51(2) . ? C41 C33 1.52(2) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C059 H05H 0.9800 . ? C059 H05I 0.9800 . ? C059 H05J 0.9800 . ? C059 C05P 1.37(3) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C60 C05J 1.51(3) . ? C05B H05K 0.9800 . ? C05B H05L 0.9800 . ? C05B H05M 0.9800 . ? C05B C05Y 1.52(3) . ? C05C H05N 0.9800 . ? C05C H05O 0.9800 . ? C05C H05P 0.9800 . ? C05C C05Y 1.52(2) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C05E H05Q 0.9804 . ? C05E H05R 0.9806 . ? C05E H05S 0.9801 . ? C05E C05J 1.57(2) . ? C05G H05T 0.9800 . ? C05G H05U 0.9800 . ? C05G H05V 0.9800 . ? C40 C20 1.64(3) . ? C40 C42 1.62(3) . ? C13 H13A 0.9805 . ? C13 H13B 0.9803 . ? C13 H13C 0.9797 . ? C13 C27 1.39(3) . ? C20 H20A 0.9798 . ? C20 H20B 0.9803 . ? C20 H20C 0.9803 . ? C05P C05W 1.58(3) . ? C05P C29 1.43(3) . ? C7 C19 1.33(3) . ? C7 C51 1.56(3) . ? C7 C54 1.39(3) . ? C7 C53 1.55(3) . ? C7 C52 1.35(3) . ? C7 C26 1.36(3) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C05W H05W 0.9800 . ? C05W H05X 0.9800 . ? C05W H05Y 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C28 C37 1.483(11) . ? C05Y H05Z 1.0000 . ? C060 C06C 1.62(3) . ? C060 C21 1.45(3) . ? C060 C69 1.51(3) . ? C42 H42A 0.9800 . ? C42 H42B 0.9797 . ? C42 H42C 0.9802 . ? C56 H56A 0.9798 . ? C56 H56B 0.9797 . ? C56 H56C 0.9799 . ? C56 C47 1.44(3) . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C16 H16A 0.9793 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C16 C27 1.55(3) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C06C H06A 0.9800 . ? C06C H06B 0.9800 . ? C06C H06C 0.9800 . ? C38 C17 1.525(12) . ? C38 C34 1.45(3) . ? C38 C63 1.69(4) . ? C06E H06D 0.9800 . ? C06E H06E 0.9800 . ? C06E H06F 0.9800 . ? C27 C23 1.57(3) . ? C06G H06G 0.9800 . ? C06G H06H 0.9800 . ? C06G H06I 0.9800 . ? C37 C9 1.39(3) . ? C37 C49 1.478(12) . ? C17 H17A 0.9801 . ? C17 H17B 0.9799 . ? C17 H17C 0.9807 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C50 C47 1.40(3) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C57 C47 1.74(4) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C49 H49A 0.9799 . ? C49 H49B 0.9804 . ? C49 H49C 0.9797 . ? C58 C30 1.517(11) . ? C58 C8 1.492(11) . ? C58 C44 1.496(11) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C8 H8A 0.9798 . ? C8 H8B 0.9797 . ? C8 H8C 0.9804 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C29 H29A 0.9799 . ? C29 H29B 0.9804 . ? C29 H29C 0.9798 . ? C19 H19A 0.9803 . ? C19 H19B 0.9794 . ? C19 H19C 0.9797 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9796 . ? C39 H39C 0.9797 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C54 H54A 0.9797 . ? C54 H54B 0.9796 . ? C54 H54C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? O2 C5 1.506(12) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C26 H26A 0.9802 . ? C26 H26B 0.9800 . ? C26 H26C 0.9799 . ? C04 C48 1.49(3) . ? C48 C25 1.43(3) . ? C48 C18 1.45(2) . ? C48 C62 1.45(2) . ? C48 C24 1.43(3) . ? C48 C6 1.45(2) . ? C48 C32 1.44(2) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C24 H24A 0.9797 . ? C24 H24B 0.9798 . ? C24 H24C 0.9803 . ? C6 H6A 0.9799 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C32 H32A 0.9796 . ? C32 H32B 0.9797 . ? C32 H32C 0.9804 . ? C35 C31 1.514(10) . ? C35 C61 1.539(10) . ? C35 C22 1.485(10) . ? C35 C61A 1.487(12) . ? C35 C31A 1.94(5) . ? C35 C22A 1.40(4) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9801 . ? C31 H31C 0.9799 . ? C61 H61A 0.9800 . ? C61 H61B 0.9795 . ? C61 H61C 0.9798 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9799 . ? C63 H63C 0.9805 . ? C5 H5 1.0000 . ? C5 C1 1.501(12) . ? C5 C3 1.502(12) . ? C1 H1A 0.9798 . ? C1 H1B 0.9796 . ? C1 H1C 0.9800 . ? C3 H3A 0.9797 . ? C3 H3B 0.9801 . ? C3 H3C 0.9802 . ? O1A C2A 1.487(12) . ? C2A H2A 1.0000 . ? C2A C1A 1.497(12) . ? C2A C3A 1.494(12) . ? C1A H1AA 0.9800 . ? C1A H1AB 0.9800 . ? C1A H1AC 0.9800 . ? C3A H3AA 0.9800 . ? C3A H3AB 0.9796 . ? C3A H3AC 0.9799 . ? C61A H61D 0.9798 . ? C61A H61E 0.9800 . ? C61A H61F 0.9805 . ? C31A H31D 0.9799 . ? C31A H31E 0.9797 . ? C31A H31F 0.9800 . ? C22A H22D 0.9804 . ? C22A H22E 0.9800 . ? C22A H22F 0.9796 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O00B Ti1 Ti2 38.5(2) . . ? O00B Ti1 O00E 87.0(3) . 2_656 ? O00B Ti1 O00G 74.7(3) . . ? O00B Ti1 O00O 156.0(3) . . ? O00E Ti1 Ti2 87.8(2) 2_656 . ? O00E Ti1 O00O 77.9(3) 2_656 . ? O00G Ti1 Ti2 36.2(2) . . ? O00G Ti1 O00E 91.0(3) . 2_656 ? O00G Ti1 O00O 86.8(3) . . ? O00O Ti1 Ti2 121.3(2) . . ? O00T Ti1 Ti2 141.2(3) . . ? O00T Ti1 O00B 102.8(4) . . ? O00T Ti1 O00E 87.8(3) . 2_656 ? O00T Ti1 O00G 177.3(4) . . ? O00T Ti1 O00O 95.3(3) . . ? O00X Ti1 Ti2 99.1(3) . . ? O00X Ti1 O00B 105.7(4) . . ? O00X Ti1 O00E 166.5(4) . 2_656 ? O00X Ti1 O00G 87.9(4) . . ? O00X Ti1 O00O 88.6(4) . . ? O00X Ti1 O00T 93.9(4) . . ? O00C Ti13 Ti7 121.1(2) . . ? O00D Ti13 Ti7 86.9(2) . . ? O00D Ti13 O00C 77.8(3) . . ? O00F Ti13 Ti7 37.5(3) . . ? O00F Ti13 O00C 156.5(4) . . ? O00F Ti13 O00D 89.4(4) . . ? O00F Ti13 O00J 75.1(3) . . ? O00J Ti13 Ti7 37.9(2) . . ? O00J Ti13 O00C 85.4(3) . . ? O00J Ti13 O00D 90.8(3) . . ? O00L Ti13 Ti7 140.5(3) . . ? O00L Ti13 O00C 95.1(4) . . ? O00L Ti13 O00D 85.9(4) . . ? O00L Ti13 O00F 103.6(4) . . ? O00L Ti13 O00J 176.5(4) . . ? O00U Ti13 Ti7 101.7(3) . . ? O00U Ti13 O00C 87.8(4) . . ? O00U Ti13 O00D 165.6(4) . . ? O00U Ti13 O00F 104.5(4) . . ? O00U Ti13 O00J 89.0(4) . . ? O00U Ti13 O00L 94.4(4) . . ? O00I Ti4 Ti3 81.4(2) . . ? O00I Ti4 O00Q 87.8(3) . . ? O00I Ti4 O00S 77.3(3) . . ? O00N Ti4 Ti3 37.3(2) . . ? O00N Ti4 O00I 90.1(3) . . ? O00N Ti4 O00Q 74.9(3) . . ? O00N Ti4 O00S 155.2(3) . . ? O00Q Ti4 Ti3 38.8(2) . . ? O00Q Ti4 O00S 83.3(3) . . ? O00R Ti4 Ti3 106.1(3) . . ? O00R Ti4 O00I 166.1(4) . . ? O00R Ti4 O00N 103.0(4) . . ? O00R Ti4 O00Q 91.0(3) . . ? O00R Ti4 O00S 88.8(3) . . ? O00R Ti4 O010 95.2(4) . . ? O00S Ti4 Ti3 118.6(2) . . ? O010 Ti4 Ti3 139.1(3) . . ? O010 Ti4 O00I 85.9(3) . . ? O010 Ti4 O00N 104.6(4) . . ? O010 Ti4 O00Q 173.7(4) . . ? O010 Ti4 O00S 95.9(4) . . ? O00H Ti11 Ti6 83.4(3) . . ? O00H Ti11 O00K 89.2(4) . . ? O00H Ti11 O00M 77.6(3) . . ? O00K Ti11 Ti6 37.8(2) . . ? O00M Ti11 Ti6 118.2(2) . . ? O00M Ti11 O00K 83.4(3) . . ? O00W Ti11 Ti6 37.5(2) . . ? O00W Ti11 O00H 89.0(4) . . ? O00W Ti11 O00K 74.6(3) . . ? O00W Ti11 O00M 154.4(3) . . ? O00Y Ti11 Ti6 139.4(3) . . ? O00Y Ti11 O00H 86.1(4) . . ? O00Y Ti11 O00K 175.0(4) . . ? O00Y Ti11 O00M 97.3(3) . . ? O00Y Ti11 O00W 103.4(4) . . ? O00Z Ti11 Ti6 104.2(3) . . ? O00Z Ti11 O00H 166.2(4) . . ? O00Z Ti11 O00K 90.0(4) . . ? O00Z Ti11 O00M 88.7(4) . . ? O00Z Ti11 O00W 104.0(4) . . ? O00Z Ti11 O00Y 94.9(4) . . ? Ti3 Ti2 Ti1 70.91(8) . . ? O00B Ti2 Ti1 35.0(2) . . ? O00B Ti2 Ti3 36.4(2) . . ? O00B Ti2 O00P 78.8(3) . . ? O00G Ti2 Ti1 39.6(2) . . ? O00G Ti2 Ti3 109.9(2) . . ? O00G Ti2 O00B 74.5(3) . . ? O00G Ti2 O00P 88.5(4) . . ? O00N Ti2 Ti1 108.7(2) . . ? O00N Ti2 Ti3 38.9(2) . . ? O00N Ti2 O00B 73.7(3) . . ? O00N Ti2 O00G 148.3(3) . . ? O00N Ti2 O00P 85.6(4) . . ? O00P Ti2 Ti1 82.7(3) . . ? O00P Ti2 Ti3 71.8(3) . . ? O011 Ti2 Ti1 103.2(3) . . ? O011 Ti2 Ti3 113.5(3) . . ? O011 Ti2 O00B 108.2(4) . . ? O011 Ti2 O00G 93.7(4) . . ? O011 Ti2 O00N 95.9(4) . . ? O011 Ti2 O00P 173.0(4) . . ? O014 Ti2 Ti1 135.1(4) . . ? O014 Ti2 Ti3 138.4(3) . . ? O014 Ti2 O00B 157.7(4) . . ? O014 Ti2 O00G 98.7(4) . . ? O014 Ti2 O00N 110.7(4) . . ? O014 Ti2 O00P 79.8(4) . . ? O014 Ti2 O011 93.3(4) . . ? Ti2 Ti3 Ti4 72.69(8) . . ? O00B Ti3 Ti4 113.3(3) . . ? O00B Ti3 Ti2 41.4(2) . . ? O00B Ti3 O00N 77.7(3) . . ? O00B Ti3 O00Q 149.6(4) . . ? O00B Ti3 O012 84.2(4) . . ? O00B Ti3 O013 90.0(4) . . ? O00N Ti3 Ti4 35.7(2) . . ? O00N Ti3 Ti2 38.0(2) . . ? O00N Ti3 O00Q 76.2(3) . . ? O00N Ti3 O013 82.7(4) . . ? O00Q Ti3 Ti4 41.7(2) . . ? O00Q Ti3 Ti2 109.1(2) . . ? O00Q Ti3 O013 101.7(4) . . ? O012 Ti3 Ti4 102.6(3) . . ? O012 Ti3 Ti2 85.2(3) . . ? O012 Ti3 O00N 101.4(4) . . ? O012 Ti3 O00Q 86.0(4) . . ? O012 Ti3 O013 171.9(4) . . ? O013 Ti3 Ti4 84.8(3) . . ? O013 Ti3 Ti2 94.0(3) . . ? O018 Ti3 Ti4 132.2(3) . . ? O018 Ti3 Ti2 153.4(3) . . ? O018 Ti3 O00B 112.1(4) . . ? O018 Ti3 O00N 160.9(4) . . ? O018 Ti3 O00Q 97.5(4) . . ? O018 Ti3 O012 96.0(4) . . ? O018 Ti3 O013 81.1(4) . . ? Ti7 Ti6 Ti11 71.59(8) . . ? O00F Ti6 Ti11 111.4(3) . . ? O00F Ti6 Ti7 41.1(2) . . ? O00F Ti6 O00K 150.7(4) . . ? O00F Ti6 O00W 77.4(3) . . ? O00F Ti6 C2 77.6(5) . . ? O00F Ti6 O043 82.5(5) . . ? O00F Ti6 O1A 101.6(8) . . ? O00K Ti6 Ti11 41.7(3) . . ? O00K Ti6 Ti7 109.7(3) . . ? O00K Ti6 O00W 74.9(3) . . ? O00K Ti6 C2 88.8(5) . . ? O00K Ti6 O043 99.4(5) . . ? O00K Ti6 O1A 97.8(8) . . ? O00W Ti6 Ti11 34.0(2) . . ? O00W Ti6 Ti7 38.4(2) . . ? O00W Ti6 C2 81.4(5) . . ? O00W Ti6 O043 75.1(5) . . ? O3 Ti6 Ti11 107.2(4) . . ? O3 Ti6 Ti7 94.4(4) . . ? O3 Ti6 O00F 92.0(5) . . ? O3 Ti6 O00K 88.2(5) . . ? O3 Ti6 O00W 109.3(5) . . ? O3 Ti6 C2 29.1(5) . . ? O3 Ti6 O043 172.1(5) . . ? C2 Ti6 Ti11 88.9(5) . . ? C2 Ti6 Ti7 67.0(4) . . ? O02R Ti6 Ti11 125.2(4) . . ? O02R Ti6 Ti7 143.1(5) . . ? O02R Ti6 O00F 107.7(5) . . ? O02R Ti6 O00K 100.0(5) . . ? O02R Ti6 O00W 141.9(6) . . ? O02R Ti6 O3 108.3(7) . . ? O02R Ti6 C2 136.6(7) . . ? O02R Ti6 O043 68.4(6) . . ? O02R Ti6 O1A 66.8(9) . . ? O043 Ti6 Ti11 80.1(3) . . ? O043 Ti6 Ti7 85.2(4) . . ? O043 Ti6 C2 152.1(6) . . ? O1A Ti6 Ti11 135.8(8) . . ? O1A Ti6 Ti7 127.5(8) . . ? O1A Ti6 O00W 150.7(8) . . ? O1A Ti6 O043 134.1(9) . . ? Ti6 Ti7 Ti13 71.13(8) . . ? O00F Ti7 Ti13 34.1(2) . . ? O00F Ti7 Ti6 37.6(2) . . ? O00F Ti7 O1 82.8(5) . . ? O00J Ti7 Ti13 40.0(2) . . ? O00J Ti7 Ti6 109.4(3) . . ? O00J Ti7 O00F 73.9(3) . . ? O00J Ti7 O1 89.0(5) . . ? O00W Ti7 Ti13 110.8(3) . . ? O00W Ti7 Ti6 41.0(2) . . ? O00W Ti7 O00F 76.7(3) . . ? O00W Ti7 O00J 150.3(4) . . ? O00W Ti7 O1 83.1(5) . . ? O00W Ti7 O2 104.3(6) . . ? O1 Ti7 Ti13 87.8(4) . . ? O1 Ti7 Ti6 71.4(4) . . ? O01U Ti7 Ti13 112.3(4) . . ? O01U Ti7 Ti6 128.6(4) . . ? O01U Ti7 O00F 122.6(5) . . ? O01U Ti7 O00J 96.6(4) . . ? O01U Ti7 O00W 102.7(4) . . ? O01U Ti7 O1 154.6(6) . . ? O01U Ti7 O2 84.8(7) . . ? O2 Ti7 Ti13 135.5(6) . . ? O2 Ti7 Ti6 130.4(6) . . ? O2 Ti7 O00F 152.1(7) . . ? O2 Ti7 O00J 99.7(6) . . ? O2 Ti7 O1 69.8(7) . . ? Ti1 O00B Ti2 106.5(4) . . ? Ti3 O00B Ti1 148.8(5) . . ? Ti3 O00B Ti2 102.2(4) . . ? C015 O00C Ti13 114.9(9) . . ? C01G O00D Ti13 115.8(9) . . ? C01I O00E Ti1 114.2(8) . 2_656 ? Ti13 O00F Ti6 147.1(5) . . ? Ti13 O00F Ti7 108.4(4) . . ? Ti6 O00F Ti7 101.3(4) . . ? Ti2 O00G Ti1 104.2(4) . . ? C017 O00G Ti1 126.3(8) . . ? C017 O00G Ti2 129.3(8) . . ? C01T O00H Ti11 115.7(7) . . ? C01T O00I Ti4 114.9(7) . . ? Ti7 O00J Ti13 102.1(4) . . ? C01J O00J Ti13 128.8(7) . . ? C01J O00J Ti7 129.1(7) . . ? Ti6 O00K Ti11 100.5(4) . . ? C01S O00K Ti11 131.1(7) . . ? C01S O00K Ti6 128.2(7) . . ? C01F O00L Ti13 135.9(8) . . ? C025 O00M Ti11 116.1(7) . . ? Ti4 O00N Ti2 145.3(4) . . ? Ti4 O00N Ti3 107.1(4) . . ? Ti2 O00N Ti3 103.0(4) . . ? C023 O00O Ti1 116.1(8) . . ? C01X O00P Ti2 129.3(10) . . ? Ti3 O00Q Ti4 99.4(3) . . ? C01M O00Q Ti4 132.4(7) . . ? C01M O00Q Ti3 128.1(7) . . ? C032 O00R Ti4 139.1(9) . . ? C025 O00S Ti4 116.0(7) . . ? C02C O00T Ti1 137.0(8) . . ? C02A O00U Ti13 137.2(9) . . ? Ti11 O00W Ti6 108.5(4) . . ? Ti11 O00W Ti7 147.1(5) . . ? Ti7 O00W Ti6 100.6(4) . . ? C01V O00X Ti1 141.7(8) . . ? C02B O00Y Ti11 133.1(8) . . ? C01E O00Z Ti11 137.3(9) . . ? C2 O3 Ti6 112.0(12) . . ? O3 C2 Ti6 39.0(8) . . ? O3 C2 C4 109.0(16) . . ? O3 C2 O1 136.5(17) . . ? C4 C2 Ti6 146.8(13) . . ? O1 C2 Ti6 98.8(12) . . ? O1 C2 C4 109.4(17) . . ? Br5 C4 H4A 107.1 . . ? Br5 C4 H4B 107.1 . . ? C2 C4 Br5 121.1(18) . . ? C2 C4 H4A 107.1 . . ? C2 C4 H4B 107.1 . . ? H4A C4 H4B 106.8 . . ? C2 O1 Ti7 121.7(11) . . ? C02J O010 Ti4 130.0(8) . . ? C027 O011 Ti2 134.4(9) . . ? C01X O012 Ti3 123.6(9) . . ? C05Y O014 Ti2 152.0(11) . . ? O00C C015 O00C 128.5(17) 2_656 . ? O00C C015 C01G 115.8(8) . . ? O00C C015 C01G 115.8(8) 2_656 . ? O00G C017 C022 116.6(13) . . ? C02G C017 O00G 124.4(11) . . ? C02G C017 C022 119.0(12) . . ? C01P O018 Ti3 159.4(10) . . ? C01H C019 H019 121.2 . . ? C01R C019 H019 121.2 . . ? C01R C019 C01H 117.5(12) . . ? C01H O01A C01Q 111.2(10) . . ? C01J C01B C026 124.7(13) . . ? C01J C01B C049 117.1(13) . . ? C049 C01B C026 118.2(14) . . ? C02H C01E O00Z 119.3(12) . . ? C02S C01E O00Z 118.6(13) . . ? C02S C01E C02H 122.1(13) . . ? O00L C01F C020 126.1(12) . . ? O00L C01F C024 115.1(10) . . ? C020 C01F C024 118.8(11) . . ? O00D C01G O00D 128.6(16) 2_656 . ? O00D C01G C015 115.7(8) 2_656 . ? O00D C01G C015 115.7(8) . . ? C019 C01H O01A 116.7(12) . . ? C01P C01H C019 118.6(12) . . ? C01P C01H O01A 124.1(11) . . ? O00E C01I O00E 127.1(15) . 2_656 ? O00E C01I C023 116.4(8) 2_656 . ? O00E C01I C023 116.4(8) . . ? O00J C01J C01B 120.0(12) . . ? C01O C01J O00J 119.9(12) . . ? C01O C01J C01B 119.8(13) . . ? C01V C01L C029 117.2(13) . . ? C01V C01L C030 120.9(15) . . ? C030 C01L C029 121.9(14) . . ? C01Q C01M O00Q 120.0(11) . . ? C01Q C01M C021 122.5(12) . . ? C021 C01M O00Q 117.3(11) . . ? C01R C01N H01N 119.8 . . ? C01R C01N C028 120.4(13) . . ? C028 C01N H01N 119.8 . . ? C01J C01O C02F 120.3(14) . . ? C01J C01O C03F 122.7(12) . . ? C02F C01O C03F 116.9(12) . . ? O018 C01P C01H 118.9(12) . . ? O018 C01P C028 117.8(13) . . ? C01H C01P C028 123.1(12) . . ? C01M C01Q O01A 123.6(10) . . ? C01M C01Q C03B 122.3(13) . . ? C03B C01Q O01A 114.1(12) . . ? C019 C01R C041 120.5(13) . . ? C01N C01R C019 122.4(12) . . ? C01N C01R C041 117.1(13) . . ? C02D C01S O00K 114.4(12) . . ? C02I C01S O00K 118.2(12) . . ? C02I C01S C02D 127.4(13) . . ? O00H C01T C025 115.6(11) . . ? O00I C01T O00H 128.0(11) . . ? O00I C01T C025 116.2(11) . . ? C02Q O01U Ti7 147.5(10) . . ? O00X C01V C02T 119.0(12) . . ? C01L C01V O00X 121.5(13) . . ? C01L C01V C02T 119.5(14) . . ? C02B C01W C02Y 125.9(13) . . ? C02B C01W C04S 114.2(12) . . ? C02Y C01W C04S 119.9(12) . . ? O00P C01X C051 114.5(14) . . ? O012 C01X O00P 128.0(14) . . ? O012 C01X C051 116.3(14) . . ? C02K C01Y C03F 115.3(12) . . ? C02Q C01Y C02K 119.9(13) . . ? C02Q C01Y C03F 124.7(12) . . ? C02Q C01Z C02Y 124.7(12) . . ? C02Q C01Z C03Y 115.1(13) . . ? C03Y C01Z C02Y 119.9(13) . . ? C01F C020 C02U 120.7(14) . . ? C01F C020 C03S 120.7(13) . . ? C02U C020 C03S 117.8(13) . . ? C01M C021 C02M 115.2(12) . . ? C01M C021 C02P 128.2(12) . . ? C02M C021 C02P 116.1(12) . . ? C017 C022 C04O 120.0(12) . . ? C044 C022 C017 122.1(15) . . ? C044 C022 C04O 117.9(13) . . ? O00O C023 O00O 129.5(15) 2_656 . ? O00O C023 C01I 115.3(8) 2_656 . ? O00O C023 C01I 115.3(8) . . ? C02E C024 C01F 117.8(12) . . ? C02E C024 C03M 124.0(13) . . ? C03M C024 C01F 118.0(11) . . ? O00M C025 C01T 115.0(11) . . ? O00S C025 O00M 129.5(11) . . ? O00S C025 C01T 115.5(12) . . ? C01B C026 H02A 109.6 . . ? C01B C026 H02B 109.6 . . ? C01B C026 C02V 110.4(13) . . ? H02A C026 H02B 108.1 . . ? C02V C026 H02A 109.6 . . ? C02V C026 H02B 109.6 . . ? O011 C027 C03H 118.2(14) . . ? O011 C027 C03J 120.4(13) . . ? C03H C027 C03J 121.3(13) . . ? C01N C028 C048 122.4(13) . . ? C01P C028 C01N 117.4(13) . . ? C01P C028 C048 120.1(12) . . ? C01L C029 H02C 109.8 . . ? C01L C029 H02D 109.8 . . ? H02C C029 H02D 108.2 . . ? C02G C029 C01L 109.5(11) . . ? C02G C029 H02C 109.8 . . ? C02G C029 H02D 109.8 . . ? O00U C02A C03R 118.4(12) . . ? C02V C02A O00U 120.1(13) . . ? C02V C02A C03R 121.3(14) . . ? C01W C02B O00Y 113.4(11) . . ? C01W C02B C03T 126.9(13) . . ? C03T C02B O00Y 119.6(11) . . ? O00T C02C C034 114.5(12) . . ? C03K C02C O00T 122.1(12) . . ? C03K C02C C034 123.2(12) . . ? C01S C02D C040 126.8(13) . . ? C01S C02D C047 114.2(14) . . ? C047 C02D C040 118.9(13) . . ? C024 C02E H02E 119.8 . . ? C024 C02E C04R 120.4(14) . . ? C04R C02E H02E 119.8 . . ? C01O C02F H02F 120.3 . . ? C054 C02F C01O 119.4(14) . . ? C054 C02F H02F 120.3 . . ? C017 C02G C029 121.2(12) . . ? C017 C02G C03N 119.7(13) . . ? C03N C02G C029 118.5(13) . . ? C01E C02H C037 122.5(12) . . ? C01E C02H C03Z 119.9(14) . . ? C03Z C02H C037 116.4(13) . . ? C01S C02I C03V 128.5(14) . . ? C01S C02I C04Y 115.2(14) . . ? C04Y C02I C03V 116.3(15) . . ? O010 C02J C035 114.3(11) . . ? O010 C02J C03O 124.2(12) . . ? C03O C02J C035 121.3(12) . . ? C01Y C02K H02K 120.2 . . ? C03I C02K C01Y 119.5(13) . . ? C03I C02K H02K 120.2 . . ? C021 C02M H02M 117.4 . . ? C04F C02M C021 125.1(13) . . ? C04F C02M H02M 117.4 . . ? H02G C02N H02H 106.4 . . ? C02T C02N H02G 106.3 . . ? C02T C02N H02H 106.3 . . ? C02T C02N C03K 124.1(13) . . ? C03K C02N H02G 106.3 . . ? C03K C02N H02H 106.3 . . ? C02V C02O H02O 119.6 . . ? C04 C02O H02O 119.6 . . ? C04 C02O C02V 120.9(15) . . ? C021 C02P H02I 109.4 . . ? C021 C02P H02J 109.4 . . ? C021 C02P C03G 111.4(12) . . ? H02I C02P H02J 108.0 . . ? C03G C02P H02I 109.4 . . ? C03G C02P H02J 109.4 . . ? C01Y C02Q O01U 117.8(12) . . ? C01Y C02Q C01Z 126.3(13) . . ? C01Z C02Q O01U 115.7(12) . . ? C031 O02R Ti6 164.3(12) . . ? C01E C02S C03P 120.4(15) . . ? C01E C02S C03V 119.9(13) . . ? C03P C02S C03V 119.7(13) . . ? C01V C02T C02N 122.3(13) . . ? C02W C02T C01V 116.9(14) . . ? C02W C02T C02N 120.2(14) . . ? C020 C02U H02U 120.0 . . ? C04R C02U C020 120.1(15) . . ? C04R C02U H02U 120.0 . . ? C02A C02V C026 119.3(14) . . ? C02A C02V C02O 120.2(15) . . ? C02O C02V C026 120.2(14) . . ? C02T C02W H02W 116.5 . . ? C038 C02W C02T 126.9(16) . . ? C038 C02W H02W 116.5 . . ? H02L C02X H02N 107.2 . . ? C035 C02X H02L 108.0 . . ? C035 C02X H02N 108.0 . . ? C03J C02X H02L 108.0 . . ? C03J C02X H02N 108.0 . . ? C03J C02X C035 117.4(13) . . ? C01W C02Y C01Z 121.7(13) . . ? C01W C02Y H02P 106.9 . . ? C01W C02Y H02Q 106.9 . . ? C01Z C02Y H02P 106.9 . . ? C01Z C02Y H02Q 106.9 . . ? H02P C02Y H02Q 106.7 . . ? H02R C02Z H02S 109.5 . . ? H02R C02Z H02T 109.5 . . ? H02S C02Z H02T 109.5 . . ? C04J C02Z H02R 109.5 . . ? C04J C02Z H02S 109.5 . . ? C04J C02Z H02T 109.5 . . ? C01L C030 H030 119.5 . . ? C01L C030 C038 121.1(15) . . ? C038 C030 H030 119.5 . . ? O02R C031 C039 118.9(13) . . ? O02R C031 C03D 118.8(15) . . ? C03D C031 C039 122.3(14) . . ? O00R C032 C03G 116.4(13) . . ? O00R C032 C04B 121.8(12) . . ? C03G C032 C04B 121.6(13) . . ? C02C C034 C048 123.1(11) . . ? C04E C034 C02C 118.7(13) . . ? C04E C034 C048 118.0(12) . . ? C02J C035 C02X 119.6(12) . . ? C03U C035 C02J 117.1(12) . . ? C03U C035 C02X 123.3(13) . . ? C03D C036 H036 119.8 . . ? C03D C036 C04G 120.3(14) . . ? C04G C036 H036 119.8 . . ? C02H C037 H03A 108.1 . . ? C02H C037 H03B 108.1 . . ? H03A C037 H03B 107.3 . . ? C03T C037 C02H 116.8(13) . . ? C03T C037 H03A 108.1 . . ? C03T C037 H03B 108.1 . . ? C02W C038 C030 114.6(15) . . ? C02W C038 C41 123.3(16) . . ? C030 C038 C41 122.0(15) . . ? C031 C039 C040 119.3(13) . . ? C042 C039 C031 113.7(14) . . ? C042 C039 C040 126.6(15) . . ? C03E C03A C04C 115.9(12) . . ? C03E C03A C35 125.0(14) . . ? C04C C03A C35 118.6(14) . . ? C01Q C03B H03C 121.1 . . ? C01Q C03B C04F 117.8(14) . . ? C04F C03B H03C 121.1 . . ? C031 C03D C03M 119.9(13) . . ? C036 C03D C031 116.3(15) . . ? C036 C03D C03M 123.8(14) . . ? C03A C03E H03E 116.9 . . ? C03A C03E C03H 126.2(15) . . ? C03H C03E H03E 116.9 . . ? C01O C03F C01Y 116.3(10) . . ? C01O C03F H03D 108.2 . . ? C01O C03F H03F 108.2 . . ? C01Y C03F H03D 108.2 . . ? C01Y C03F H03F 108.2 . . ? H03D C03F H03F 107.4 . . ? C032 C03G C02P 117.6(13) . . ? C045 C03G C02P 124.9(13) . . ? C045 C03G C032 117.5(14) . . ? C027 C03H C04O 120.5(13) . . ? C03E C03H C027 115.9(15) . . ? C03E C03H C04O 123.5(15) . . ? C02K C03I C03Y 115.9(13) . . ? C02K C03I C40 119.1(14) . . ? C03Y C03I C40 124.8(14) . . ? C027 C03J C02X 122.2(12) . . ? C04C C03J C027 118.0(14) . . ? C04C C03J C02X 119.8(14) . . ? C02C C03K C02N 124.6(12) . . ? C04U C03K C02C 117.8(13) . . ? C04U C03K C02N 117.5(14) . . ? C03T C03L H03L 120.7 . . ? C04L C03L H03L 120.7 . . ? C04L C03L C03T 118.6(13) . . ? C024 C03M H03G 107.7 . . ? C024 C03M H03H 107.7 . . ? C03D C03M C024 118.6(14) . . ? C03D C03M H03G 107.7 . . ? C03D C03M H03H 107.7 . . ? H03G C03M H03H 107.1 . . ? C02G C03N H03N 119.0 . . ? C04P C03N C02G 122.0(16) . . ? C04P C03N H03N 119.0 . . ? C02J C03O C04Q 121.8(12) . . ? C04W C03O C02J 116.8(14) . . ? C04W C03O C04Q 121.1(13) . . ? C02S C03P H03P 118.9 . . ? C03X C03P C02S 122.2(16) . . ? C03X C03P H03P 118.9 . . ? C04B C03Q H03Q 118.7 . . ? C04B C03Q C04D 122.6(15) . . ? C04D C03Q H03Q 118.7 . . ? C02A C03R C03S 122.3(13) . . ? C04H C03R C02A 116.2(14) . . ? C04H C03R C03S 121.0(15) . . ? C020 C03S H03I 106.1 . . ? C020 C03S H03J 106.1 . . ? C03R C03S C020 125.0(14) . . ? C03R C03S H03I 106.1 . . ? C03R C03S H03J 106.1 . . ? H03I C03S H03J 106.3 . . ? C02B C03T C037 123.5(13) . . ? C02B C03T C03L 118.4(13) . . ? C03L C03T C037 116.6(12) . . ? C035 C03U H03U 119.0 . . ? C035 C03U C04N 122.1(14) . . ? C04N C03U H03U 119.0 . . ? C02I C03V C02S 111.9(12) . . ? C02I C03V H03K 109.2 . . ? C02I C03V H03M 109.2 . . ? C02S C03V H03K 109.2 . . ? C02S C03V H03M 109.2 . . ? H03K C03V H03M 107.9 . . ? C03P C03X C03Z 116.6(15) . . ? C03P C03X C060 126.2(17) . . ? C03Z C03X C060 117.0(17) . . ? C01Z C03Y C03I 123.0(13) . . ? C01Z C03Y H03Y 118.5 . . ? C03I C03Y H03Y 118.5 . . ? C02H C03Z C03X 118.7(15) . . ? C02H C03Z H03Z 120.7 . . ? C03X C03Z H03Z 120.7 . . ? C02D C040 H04A 109.5 . . ? C02D C040 H04B 109.5 . . ? C039 C040 C02D 110.9(12) . . ? C039 C040 H04A 109.5 . . ? C039 C040 H04B 109.5 . . ? H04A C040 H04B 108.0 . . ? C01R C041 C11 105.3(13) . . ? C46 C041 C01R 112.7(13) . . ? C46 C041 C11 110.1(16) . . ? C10 C041 C01R 111.9(12) . . ? C10 C041 C46 112.0(15) . . ? C10 C041 C11 104.3(17) . . ? C039 C042 H042 115.8 . . ? C04G C042 C039 128.4(18) . . ? C04G C042 H042 115.8 . . ? C022 C044 H044 120.4 . . ? C022 C044 C04P 119.2(15) . . ? C04P C044 H044 120.4 . . ? C03G C045 H045 117.8 . . ? C03G C045 C04D 124.4(15) . . ? C04D C045 H045 117.8 . . ? C041 C46 H46A 109.5 . . ? C041 C46 H46B 109.5 . . ? C041 C46 H46C 109.5 . . ? H46A C46 H46B 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C02D C047 H047 117.9 . . ? C04X C047 C02D 124.1(15) . . ? C04X C047 H047 117.9 . . ? C028 C048 C034 118.8(11) . . ? C028 C048 H04C 107.6 . . ? C028 C048 H04D 107.6 . . ? C034 C048 H04C 107.6 . . ? C034 C048 H04D 107.6 . . ? H04C C048 H04D 107.1 . . ? C01B C049 H049 119.4 . . ? C054 C049 C01B 121.1(15) . . ? C054 C049 H049 119.4 . . ? C032 C04B C04Q 120.9(12) . . ? C03Q C04B C032 117.6(15) . . ? C03Q C04B C04Q 120.9(14) . . ? C03A C04C H04E 118.7 . . ? C03J C04C C03A 122.5(15) . . ? C03J C04C H04E 118.7 . . ? C03Q C04D C05P 122.0(14) . . ? C045 C04D C03Q 115.1(13) . . ? C045 C04D C05P 122.5(15) . . ? C034 C04E H04F 118.9 . . ? C050 C04E C034 122.2(14) . . ? C050 C04E H04F 118.9 . . ? C02M C04F C03B 117.0(12) . . ? C02M C04F C04J 122.7(14) . . ? C03B C04F C04J 120.4(14) . . ? C036 C04G C47 114.9(16) . . ? C042 C04G C036 118.1(16) . . ? C042 C04G C47 126.2(19) . . ? C03R C04H H04H 118.8 . . ? C03R C04H C04 122.4(16) . . ? C04 C04H H04H 118.8 . . ? C05G C04I C04N 110.0(14) . . ? C05G C04I C06G 106.4(17) . . ? C59 C04I C04N 110.3(15) . . ? C59 C04I C05G 110(2) . . ? C59 C04I C06G 116.5(18) . . ? C06G C04I C04N 103.7(17) . . ? C04F C04J C02Z 110.6(13) . . ? C04F C04J C36 105.5(13) . . ? C06E C04J C02Z 106.3(14) . . ? C06E C04J C04F 110.8(14) . . ? C06E C04J C36 115.2(17) . . ? C36 C04J C02Z 108.4(15) . . ? C03L C04L C38 115.0(15) . . ? C04S C04L C03L 120.1(14) . . ? C04S C04L C38 124.9(16) . . ? C03U C04N C04I 121.3(15) . . ? C03U C04N C04W 117.8(14) . . ? C04W C04N C04I 120.8(16) . . ? C022 C04O H04G 108.3 . . ? C022 C04O H04I 108.3 . . ? C03H C04O C022 115.9(12) . . ? C03H C04O H04G 108.3 . . ? C03H C04O H04I 108.3 . . ? H04G C04O H04I 107.4 . . ? C03N C04P C044 118.0(14) . . ? C03N C04P C7 121.0(19) . . ? C044 C04P C7 121.1(17) . . ? C03O C04Q C04B 121.9(14) . . ? C03O C04Q H04J 106.9 . . ? C03O C04Q H04K 106.9 . . ? C04B C04Q H04J 106.9 . . ? C04B C04Q H04K 106.9 . . ? H04J C04Q H04K 106.7 . . ? C02E C04R C05J 120.7(15) . . ? C02U C04R C02E 122.2(14) . . ? C02U C04R C05J 117.0(15) . . ? C01W C04S H04S 119.5 . . ? C04L C04S C01W 121.1(14) . . ? C04L C04S H04S 119.5 . . ? H45A C45 H45B 109.4 . . ? H45A C45 H45C 109.4 . . ? H45B C45 H45C 109.5 . . ? C40 C45 H45A 110.1 . . ? C40 C45 H45B 105.3 . . ? C40 C45 H45C 113.0 . . ? C03K C04U H04U 118.7 . . ? C03K C04U C050 122.6(15) . . ? C050 C04U H04U 118.7 . . ? C03O C04W C04N 123.9(15) . . ? C03O C04W H04W 118.1 . . ? C04N C04W H04W 118.1 . . ? C047 C04X C04Y 115.2(14) . . ? C047 C04X C37 119.0(17) . . ? C04Y C04X C37 123.6(17) . . ? C02I C04Y H04Y 118.2 . . ? C04X C04Y C02I 123.7(16) . . ? C04X C04Y H04Y 118.2 . . ? C04E C050 C04U 114.7(13) . . ? C04E C050 C27 125.4(16) . . ? C04U C050 C27 119.9(15) . . ? Br2 C051 H05A 110.2 . . ? Br2 C051 H05B 110.2 . . ? Br2A C051 H05C 109.2 . . ? Br2A C051 H05D 109.2 . . ? C01X C051 Br2 107.7(11) . . ? C01X C051 Br2A 112.2(12) . . ? C01X C051 H05A 110.2 . . ? C01X C051 H05B 110.2 . . ? C01X C051 H05C 109.2 . . ? C01X C051 H05D 109.2 . . ? H05A C051 H05B 108.5 . . ? H05C C051 H05D 107.9 . . ? C02F C054 C58 119.7(16) . . ? C049 C054 C02F 122.1(14) . . ? C049 C054 C58 117.9(17) . . ? H05E C055 H05F 109.5 . . ? H05E C055 H05G 109.5 . . ? H05F C055 H05G 109.5 . . ? C05J C055 H05E 109.5 . . ? C05J C055 H05F 109.5 . . ? C05J C055 H05G 109.5 . . ? C038 C41 C12 107.3(16) . . ? C038 C41 C14 116.8(17) . . ? C038 C41 C43 95(2) . . ? C14 C41 C12 104.2(13) . . ? C15 C41 C038 113.7(17) . . ? C15 C41 C12 105.4(14) . . ? C15 C41 C14 108.4(14) . . ? C39 C41 C038 111(3) . . ? C39 C41 C43 111.3(18) . . ? C39 C41 C33 114.1(19) . . ? C33 C41 C038 114(2) . . ? C33 C41 C43 110.1(19) . . ? C041 C10 H10A 109.5 . . ? C041 C10 H10B 109.5 . . ? C041 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? H05H C059 H05I 109.5 . . ? H05H C059 H05J 109.5 . . ? H05I C059 H05J 109.5 . . ? C05P C059 H05H 109.5 . . ? C05P C059 H05I 109.5 . . ? C05P C059 H05J 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C05J C60 H60A 109.5 . . ? C05J C60 H60B 109.5 . . ? C05J C60 H60C 109.5 . . ? H05K C05B H05L 109.5 . . ? H05K C05B H05M 109.5 . . ? H05L C05B H05M 109.5 . . ? C05Y C05B H05K 109.5 . . ? C05Y C05B H05L 109.5 . . ? C05Y C05B H05M 109.5 . . ? H05N C05C H05O 109.5 . . ? H05N C05C H05P 109.5 . . ? H05O C05C H05P 109.5 . . ? C05Y C05C H05N 109.5 . . ? C05Y C05C H05O 109.5 . . ? C05Y C05C H05P 109.5 . . ? C41 C12 H12A 109.5 . . ? C41 C12 H12B 109.5 . . ? C41 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? H05Q C05E H05R 109.4 . . ? H05Q C05E H05S 109.4 . . ? H05R C05E H05S 109.5 . . ? C05J C05E H05Q 110.0 . . ? C05J C05E H05R 110.1 . . ? C05J C05E H05S 108.3 . . ? C04I C05G H05T 109.5 . . ? C04I C05G H05U 109.5 . . ? C04I C05G H05V 109.5 . . ? H05T C05G H05U 109.5 . . ? H05T C05G H05V 109.5 . . ? H05U C05G H05V 109.5 . . ? C03I C40 C20 111.1(15) . . ? C03I C40 C42 105.5(18) . . ? C45 C40 C03I 114.3(14) . . ? C45 C40 C20 112.8(19) . . ? C45 C40 C42 110.5(17) . . ? C42 C40 C20 101.6(16) . . ? C04R C05J C055 108.1(13) . . ? C04R C05J C05E 109.8(16) . . ? C055 C05J C05E 109.9(16) . . ? C60 C05J C04R 113.0(15) . . ? C60 C05J C055 113.5(18) . . ? C60 C05J C05E 102.4(16) . . ? H13A C13 H13B 109.4 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C27 C13 H13A 113.8 . . ? C27 C13 H13B 112.0 . . ? C27 C13 H13C 102.4 . . ? C40 C20 H20A 109.7 . . ? C40 C20 H20B 109.5 . . ? C40 C20 H20C 109.2 . . ? H20A C20 H20B 109.4 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C059 C05P C04D 107.9(16) . . ? C059 C05P C05W 118(2) . . ? C059 C05P C29 111(2) . . ? C05W C05P C04D 103.2(17) . . ? C29 C05P C04D 110.7(16) . . ? C29 C05P C05W 106.1(18) . . ? C04P C7 C51 101(2) . . ? C04P C7 C53 113(2) . . ? C19 C7 C04P 123(2) . . ? C19 C7 C51 103(2) . . ? C19 C7 C54 109.5(19) . . ? C54 C7 C04P 117(2) . . ? C54 C7 C51 99(2) . . ? C52 C7 C04P 110(2) . . ? C52 C7 C53 101.5(19) . . ? C52 C7 C26 110(2) . . ? C26 C7 C04P 117(2) . . ? C26 C7 C53 103.4(19) . . ? C41 C14 H14A 109.5 . . ? C41 C14 H14B 109.5 . . ? C41 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C05P C05W H05W 109.5 . . ? C05P C05W H05X 109.5 . . ? C05P C05W H05Y 109.5 . . ? H05W C05W H05X 109.5 . . ? H05W C05W H05Y 109.5 . . ? H05X C05W H05Y 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C37 C28 H28A 109.5 . . ? C37 C28 H28B 109.5 . . ? C37 C28 H28C 109.5 . . ? O014 C05Y C05B 109.2(17) . . ? O014 C05Y C05C 110.9(16) . . ? O014 C05Y H05Z 106.3 . . ? C05B C05Y H05Z 106.3 . . ? C05C C05Y C05B 117.2(16) . . ? C05C C05Y H05Z 106.3 . . ? C03X C060 C06C 106.2(16) . . ? C03X C060 C69 109.3(17) . . ? C21 C060 C03X 114.9(18) . . ? C21 C060 C06C 106(2) . . ? C21 C060 C69 122.1(19) . . ? C69 C060 C06C 95.3(18) . . ? C40 C42 H42A 108.6 . . ? C40 C42 H42B 112.3 . . ? C40 C42 H42C 107.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.4 . . ? H42B C42 H42C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C47 C56 H56A 103.4 . . ? C47 C56 H56B 110.8 . . ? C47 C56 H56C 114.0 . . ? C04I C59 H59A 109.5 . . ? C04I C59 H59B 109.5 . . ? C04I C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C27 C16 H16A 108.7 . . ? C27 C16 H16B 106.2 . . ? C27 C16 H16C 113.4 . . ? C041 C11 H11A 109.5 . . ? C041 C11 H11B 109.5 . . ? C041 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C060 C06C H06A 109.5 . . ? C060 C06C H06B 109.5 . . ? C060 C06C H06C 109.5 . . ? H06A C06C H06B 109.5 . . ? H06A C06C H06C 109.5 . . ? H06B C06C H06C 109.5 . . ? C04L C38 C17 111.8(16) . . ? C04L C38 C63 107(2) . . ? C17 C38 C63 105(2) . . ? C34 C38 C04L 118.6(17) . . ? C34 C38 C17 120(2) . . ? C34 C38 C63 89(2) . . ? C04J C06E H06D 109.5 . . ? C04J C06E H06E 109.5 . . ? C04J C06E H06F 109.5 . . ? H06D C06E H06E 109.5 . . ? H06D C06E H06F 109.5 . . ? H06E C06E H06F 109.5 . . ? C050 C27 C16 109.3(18) . . ? C050 C27 C23 108(2) . . ? C13 C27 C050 109.5(18) . . ? C13 C27 C16 119(2) . . ? C13 C27 C23 105(2) . . ? C16 C27 C23 105.9(15) . . ? C04I C06G H06G 109.5 . . ? C04I C06G H06H 109.5 . . ? C04I C06G H06I 109.5 . . ? H06G C06G H06H 109.5 . . ? H06G C06G H06I 109.5 . . ? H06H C06G H06I 109.5 . . ? C04X C37 C28 110(2) . . ? C04X C37 C49 115(2) . . ? C9 C37 C04X 125.2(17) . . ? C9 C37 C28 105.8(17) . . ? C9 C37 C49 100.1(14) . . ? C49 C37 C28 96.6(9) . . ? C38 C17 H17A 114.9 . . ? C38 C17 H17B 103.3 . . ? C38 C17 H17C 110.1 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.4 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C47 C57 H57A 109.5 . . ? C47 C57 H57B 109.5 . . ? C47 C57 H57C 109.5 . . ? C41 C15 H15A 109.5 . . ? C41 C15 H15B 109.5 . . ? C41 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C37 C9 H9A 109.5 . . ? C37 C9 H9B 109.5 . . ? C37 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C27 C23 H23A 109.5 . . ? C27 C23 H23B 109.5 . . ? C27 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C37 C49 H49A 105.4 . . ? C37 C49 H49B 110.9 . . ? C37 C49 H49C 112.1 . . ? H49A C49 H49B 109.5 . . ? H49A C49 H49C 109.4 . . ? H49B C49 H49C 109.5 . . ? C054 C58 C30 118.8(17) . . ? C8 C58 C054 121.4(17) . . ? C8 C58 C30 96.0(8) . . ? C8 C58 C44 97.7(9) . . ? C44 C58 C054 120.8(15) . . ? C44 C58 C30 96.5(9) . . ? C58 C30 H30A 109.5 . . ? C58 C30 H30B 109.5 . . ? C58 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C58 C8 H8A 103.2 . . ? C58 C8 H8B 109.4 . . ? C58 C8 H8C 115.6 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.4 . . ? H8B C8 H8C 109.4 . . ? C58 C44 H44A 109.5 . . ? C58 C44 H44B 109.5 . . ? C58 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C060 C21 H21A 109.5 . . ? C060 C21 H21B 109.5 . . ? C060 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C05P C29 H29A 106.3 . . ? C05P C29 H29B 112.8 . . ? C05P C29 H29C 109.3 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C7 C19 H19A 110.0 . . ? C7 C19 H19B 110.0 . . ? C7 C19 H19C 108.3 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C7 C51 H51A 109.5 . . ? C7 C51 H51B 109.5 . . ? C7 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C39 H39A 104.0 . . ? C41 C39 H39B 111.4 . . ? C41 C39 H39C 112.8 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C41 C33 H33A 109.5 . . ? C41 C33 H33B 109.5 . . ? C41 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C38 C34 H34A 109.5 . . ? C38 C34 H34B 109.5 . . ? C38 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C7 C54 H54A 113.5 . . ? C7 C54 H54B 105.2 . . ? C7 C54 H54C 109.6 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C060 C69 H69A 109.5 . . ? C060 C69 H69B 109.5 . . ? C060 C69 H69C 109.5 . . ? H69A C69 H69B 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C5 O2 Ti7 140.0(19) . . ? C7 C53 H53A 109.5 . . ? C7 C53 H53B 109.5 . . ? C7 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C7 C52 H52A 109.5 . . ? C7 C52 H52B 109.5 . . ? C7 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C7 C26 H26A 111.9 . . ? C7 C26 H26B 102.7 . . ? C7 C26 H26C 113.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C02O C04 C04H 119.0(16) . . ? C02O C04 C48 119.4(14) . . ? C04H C04 C48 121.6(14) . . ? C25 C48 C04 114.6(19) . . ? C25 C48 C18 104.9(15) . . ? C25 C48 C62 104.3(16) . . ? C18 C48 C04 113.5(14) . . ? C18 C48 C62 105.2(19) . . ? C62 C48 C04 113.4(13) . . ? C24 C48 C04 119(3) . . ? C24 C48 C6 100.8(15) . . ? C24 C48 C32 100.9(16) . . ? C6 C48 C04 114(2) . . ? C32 C48 C04 118(2) . . ? C32 C48 C6 102(2) . . ? C48 C25 H25A 109.5 . . ? C48 C25 H25B 109.5 . . ? C48 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C48 C18 H18A 109.5 . . ? C48 C18 H18B 109.5 . . ? C48 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C48 C62 H62A 109.5 . . ? C48 C62 H62B 109.5 . . ? C48 C62 H62C 109.5 . . ? H62A C62 H62B 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C48 C24 H24A 108.1 . . ? C48 C24 H24B 106.3 . . ? C48 C24 H24C 114.0 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.4 . . ? C48 C6 H6A 108.4 . . ? C48 C6 H6B 108.7 . . ? C48 C6 H6C 111.3 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C48 C32 H32A 111.6 . . ? C48 C32 H32B 107.5 . . ? C48 C32 H32C 109.3 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C04G C47 C57 106.1(18) . . ? C56 C47 C04G 113.7(19) . . ? C56 C47 C57 101.3(18) . . ? C50 C47 C04G 110.5(19) . . ? C50 C47 C56 121(2) . . ? C50 C47 C57 101.8(19) . . ? C03A C35 C61 113.3(10) . . ? C03A C35 C31A 98.5(14) . . ? C31 C35 C03A 109.9(9) . . ? C31 C35 C61 105.3(6) . . ? C22 C35 C03A 113.0(9) . . ? C22 C35 C31 108.1(6) . . ? C22 C35 C61 106.8(6) . . ? C61A C35 C03A 109.6(17) . . ? C61A C35 C31A 99(3) . . ? C22A C35 C03A 120.9(18) . . ? C22A C35 C61A 126(2) . . ? C22A C35 C31A 93(2) . . ? C04J C36 H36A 109.5 . . ? C04J C36 H36B 109.5 . . ? C04J C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C31 H31A 109.2 . . ? C35 C31 H31B 109.5 . . ? C35 C31 H31C 109.8 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C35 C61 H61A 109.1 . . ? C35 C61 H61B 108.1 . . ? C35 C61 H61C 111.2 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C35 C22 H22A 109.5 . . ? C35 C22 H22B 109.5 . . ? C35 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C38 C63 H63A 106.8 . . ? C38 C63 H63B 110.6 . . ? C38 C63 H63C 110.8 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? O2 C5 H5 98.2 . . ? C1 C5 O2 114(2) . . ? C1 C5 H5 98.2 . . ? C1 C5 C3 113.0(12) . . ? C3 C5 O2 126(3) . . ? C3 C5 H5 98.2 . . ? C5 C1 H1A 122.7 . . ? C5 C1 H1B 83.5 . . ? C5 C1 H1C 118.1 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C5 C3 H3A 113.5 . . ? C5 C3 H3B 108.6 . . ? C5 C3 H3C 106.3 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.4 . . ? C2A O1A Ti6 160.8(18) . . ? O1A C2A H2A 102.5 . . ? O1A C2A C1A 94.9(10) . . ? O1A C2A C3A 123(3) . . ? C1A C2A H2A 102.5 . . ? C3A C2A H2A 102.5 . . ? C3A C2A C1A 128(3) . . ? C2A C1A H1AA 109.5 . . ? C2A C1A H1AB 109.5 . . ? C2A C1A H1AC 109.5 . . ? H1AA C1A H1AB 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? C2A C3A H3AA 98.6 . . ? C2A C3A H3AB 114.2 . . ? C2A C3A H3AC 115.0 . . ? H3AA C3A H3AB 109.5 . . ? H3AA C3A H3AC 109.5 . . ? H3AB C3A H3AC 109.5 . . ? C35 C61A H61D 107.6 . . ? C35 C61A H61E 105.7 . . ? C35 C61A H61F 115.0 . . ? H61D C61A H61E 109.5 . . ? H61D C61A H61F 109.5 . . ? H61E C61A H61F 109.4 . . ? C35 C31A H31D 105.1 . . ? C35 C31A H31E 115.4 . . ? C35 C31A H31F 107.7 . . ? H31D C31A H31E 109.5 . . ? H31D C31A H31F 109.5 . . ? H31E C31A H31F 109.5 . . ? C35 C22A H22D 107.0 . . ? C35 C22A H22E 113.9 . . ? C35 C22A H22F 107.4 . . ? H22D C22A H22E 109.4 . . ? H22D C22A H22F 109.5 . . ? H22E C22A H22F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti1 Ti2 O011 C027 120.4(13) . . . . ? Ti1 Ti2 O014 C05Y 40(3) . . . . ? Ti1 O00E C01I O00E -179.9(6) 2_656 . . 2_656 ? Ti1 O00E C01I C023 0.1(6) 2_656 . . . ? Ti1 O00G C017 C022 -106.9(12) . . . . ? Ti1 O00G C017 C02G 76.0(16) . . . . ? Ti1 O00O C023 O00O -177.0(6) . . . 2_656 ? Ti1 O00O C023 C01I 3.0(6) . . . . ? Ti1 O00T C02C C034 -124.4(12) . . . . ? Ti1 O00T C02C C03K 60.3(19) . . . . ? Ti1 O00X C01V C01L -101.2(15) . . . . ? Ti1 O00X C01V C02T 79.4(16) . . . . ? Ti13 Ti7 O01U C02Q 106.4(16) . . . . ? Ti13 O00C C015 O00C 178.6(6) . . . 2_656 ? Ti13 O00C C015 C01G -1.4(6) . . . . ? Ti13 O00D C01G O00D -177.9(6) . . . 2_656 ? Ti13 O00D C01G C015 2.1(6) . . . . ? Ti13 O00J C01J C01B 80.2(14) . . . . ? Ti13 O00J C01J C01O -106.2(12) . . . . ? Ti13 O00L C01F C020 57.4(19) . . . . ? Ti13 O00L C01F C024 -124.3(11) . . . . ? Ti13 O00U C02A C02V -105.1(16) . . . . ? Ti13 O00U C02A C03R 80.2(17) . . . . ? Ti4 Ti3 O00B Ti1 -168.6(8) . . . . ? Ti4 Ti3 O00B Ti2 -11.8(4) . . . . ? Ti4 Ti3 O018 C01P -33(3) . . . . ? Ti4 O00I C01T O00H -178.9(10) . . . . ? Ti4 O00I C01T C025 -3.9(12) . . . . ? Ti4 O00Q C01M C01Q -110.3(13) . . . . ? Ti4 O00Q C01M C021 65.4(15) . . . . ? Ti4 O00R C032 C03G -101.1(15) . . . . ? Ti4 O00R C032 C04B 75.4(18) . . . . ? Ti4 O00S C025 O00M -178.7(10) . . . . ? Ti4 O00S C025 C01T 0.1(12) . . . . ? Ti4 O010 C02J C035 -115.5(12) . . . . ? Ti4 O010 C02J C03O 69.5(19) . . . . ? Ti11 Ti6 O3 C2 53.4(13) . . . . ? Ti11 Ti6 O02R C031 57(5) . . . . ? Ti11 O00H C01T O00I 177.2(9) . . . . ? Ti11 O00H C01T C025 2.1(12) . . . . ? Ti11 O00K C01S C02D -108.7(12) . . . . ? Ti11 O00K C01S C02I 70.5(16) . . . . ? Ti11 O00M C025 O00S -179.3(10) . . . . ? Ti11 O00M C025 C01T 1.9(12) . . . . ? Ti11 O00Y C02B C01W -117.1(13) . . . . ? Ti11 O00Y C02B C03T 60.6(18) . . . . ? Ti11 O00Z C01E C02H 77.6(17) . . . . ? Ti11 O00Z C01E C02S -100.1(16) . . . . ? Ti2 Ti1 O00T C02C 91.4(12) . . . . ? Ti2 Ti1 O00X C01V 122.1(13) . . . . ? Ti2 Ti3 O00B Ti1 -156.8(11) . . . . ? Ti2 Ti3 O018 C01P 122(2) . . . . ? Ti2 O00G C017 C022 79.8(13) . . . . ? Ti2 O00G C017 C02G -97.2(16) . . . . ? Ti2 O00P C01X O012 9(2) . . . . ? Ti2 O00P C01X C051 -157.7(11) . . . . ? Ti2 O011 C027 C03H -85.2(16) . . . . ? Ti2 O011 C027 C03J 98.4(16) . . . . ? Ti2 O014 C05Y C05B 102(3) . . . . ? Ti2 O014 C05Y C05C -128(2) . . . . ? Ti3 Ti4 O00R C032 127.0(12) . . . . ? Ti3 Ti4 O010 C02J 97.4(10) . . . . ? Ti3 Ti2 O011 C027 -165.0(12) . . . . ? Ti3 Ti2 O014 C05Y -76(2) . . . . ? Ti3 O00Q C01M C01Q 72.9(15) . . . . ? Ti3 O00Q C01M C021 -111.4(12) . . . . ? Ti3 O012 C01X O00P 6(2) . . . . ? Ti3 O012 C01X C051 172.8(10) . . . . ? Ti3 O018 C01P C01H 45(3) . . . . ? Ti3 O018 C01P C028 -132(2) . . . . ? Ti6 Ti11 O00W Ti7 150.9(12) . . . . ? Ti6 Ti11 O00Y C02B 99.2(10) . . . . ? Ti6 Ti11 O00Z C01E 121.3(12) . . . . ? Ti6 Ti7 O01U C02Q -170.5(14) . . . . ? Ti6 O00K C01S C02D 75.8(14) . . . . ? Ti6 O00K C01S C02I -104.9(13) . . . . ? Ti6 O3 C2 C4 169.2(13) . . . . ? Ti6 O3 C2 O1 19(3) . . . . ? Ti6 C2 C4 Br5 160.5(16) . . . . ? Ti6 C2 O1 Ti7 11.3(15) . . . . ? Ti6 O02R C031 C039 -31(6) . . . . ? Ti6 O02R C031 C03D 153(4) . . . . ? Ti6 O1A C2A C1A -148(6) . . . . ? Ti6 O1A C2A C3A 70(9) . . . . ? Ti7 Ti13 O00F Ti6 153.2(12) . . . . ? Ti7 Ti13 O00L C01F 99.7(12) . . . . ? Ti7 Ti13 O00U C02A 120.8(12) . . . . ? Ti7 Ti6 O3 C2 -18.7(13) . . . . ? Ti7 Ti6 O02R C031 164(4) . . . . ? Ti7 O00J C01J C01B -97.4(13) . . . . ? Ti7 O00J C01J C01O 76.2(14) . . . . ? Ti7 O01U C02Q C01Y -78(2) . . . . ? Ti7 O01U C02Q C01Z 106.1(18) . . . . ? Ti7 O2 C5 C1 33(5) . . . . ? Ti7 O2 C5 C3 -117(4) . . . . ? O00B Ti1 O00T C02C 88.7(12) . . . . ? O00B Ti1 O00X C01V 161.0(13) . . . . ? O00B Ti2 O011 C027 156.4(13) . . . . ? O00B Ti2 O014 C05Y -12(3) . . . . ? O00B Ti3 O018 C01P 127(3) . . . . ? O00C Ti13 O00F Ti6 -177.3(7) . . . . ? O00C Ti13 O00F Ti7 29.4(11) . . . . ? O00C Ti13 O00L C01F -102.9(12) . . . . ? O00C Ti13 O00U C02A -0.5(12) . . . . ? O00C C015 C01G O00D -0.4(5) . . . . ? O00C C015 C01G O00D -0.4(6) 2_656 . . 2_656 ? O00C C015 C01G O00D 179.6(6) . . . 2_656 ? O00C C015 C01G O00D 179.6(5) 2_656 . . . ? O00D Ti13 O00F Ti6 -121.1(9) . . . . ? O00D Ti13 O00F Ti7 85.6(4) . . . . ? O00D Ti13 O00L C01F 179.8(12) . . . . ? O00D Ti13 O00U C02A -5(2) . . . . ? O00E Ti1 O00T C02C 175.1(12) 2_656 . . . ? O00E Ti1 O00X C01V 2(2) 2_656 . . . ? O00E C01I C023 O00O 177.9(6) 2_656 . . 2_656 ? O00E C01I C023 O00O 177.9(6) . . . . ? O00E C01I C023 O00O -2.1(6) . . . 2_656 ? O00E C01I C023 O00O -2.1(6) 2_656 . . . ? O00F Ti13 O00L C01F 91.4(12) . . . . ? O00F Ti13 O00U C02A 159.2(12) . . . . ? O00F Ti6 O3 C2 -59.8(13) . . . . ? O00F Ti6 O02R C031 -169(5) . . . . ? O00F Ti7 O01U C02Q 143.3(15) . . . . ? O00G Ti1 O00X C01V 87.5(13) . . . . ? O00G Ti2 O011 C027 81.4(13) . . . . ? O00G Ti2 O014 C05Y 58(2) . . . . ? O00G C017 C022 C044 -177.8(13) . . . . ? O00G C017 C022 C04O 1.5(18) . . . . ? O00G C017 C02G C029 5(2) . . . . ? O00G C017 C02G C03N 175.8(13) . . . . ? O00H Ti11 O00W Ti6 80.4(4) . . . . ? O00H Ti11 O00W Ti7 -128.7(9) . . . . ? O00H Ti11 O00Y C02B 174.3(10) . . . . ? O00H Ti11 O00Z C01E -1(2) . . . . ? O00H C01T C025 O00M -2.8(15) . . . . ? O00H C01T C025 O00S 178.3(10) . . . . ? O00I Ti4 O00R C032 6(2) . . . . ? O00I Ti4 O010 C02J 169.2(11) . . . . ? O00I C01T C025 O00M -178.4(10) . . . . ? O00I C01T C025 O00S 2.6(15) . . . . ? O00J Ti13 O00F Ti6 147.9(10) . . . . ? O00J Ti13 O00F Ti7 -5.3(4) . . . . ? O00J Ti13 O00U C02A 84.9(12) . . . . ? O00J Ti7 O01U C02Q 68.2(17) . . . . ? O00J C01J C01O C02F -176.6(11) . . . . ? O00J C01J C01O C03F 1.5(18) . . . . ? O00K Ti11 O00W Ti6 -9.1(4) . . . . ? O00K Ti11 O00W Ti7 141.8(9) . . . . ? O00K Ti11 O00Z C01E 85.9(12) . . . . ? O00K Ti6 O3 C2 90.9(13) . . . . ? O00K Ti6 O02R C031 21(5) . . . . ? O00K C01S C02D C040 2.0(19) . . . . ? O00K C01S C02D C047 178.0(11) . . . . ? O00K C01S C02I C03V 1(2) . . . . ? O00K C01S C02I C04Y 179.4(12) . . . . ? O00L Ti13 O00F Ti6 -35.5(10) . . . . ? O00L Ti13 O00F Ti7 171.3(4) . . . . ? O00L Ti13 O00U C02A -95.4(12) . . . . ? O00L C01F C020 C02U 178.6(13) . . . . ? O00L C01F C020 C03S 9(2) . . . . ? O00L C01F C024 C02E -179.0(12) . . . . ? O00L C01F C024 C03M -4.3(17) . . . . ? O00M Ti11 O00W Ti6 22.7(10) . . . . ? O00M Ti11 O00W Ti7 173.6(6) . . . . ? O00M Ti11 O00Y C02B -108.8(10) . . . . ? O00M Ti11 O00Z C01E 2.5(12) . . . . ? O00N Ti4 O00R C032 165.4(12) . . . . ? O00N Ti4 O010 C02J 80.2(11) . . . . ? O00N Ti2 O011 C027 -128.8(13) . . . . ? O00N Ti2 O014 C05Y -110(2) . . . . ? O00N Ti3 O00B Ti1 -170.4(9) . . . . ? O00N Ti3 O00B Ti2 -13.6(3) . . . . ? O00N Ti3 O018 C01P 9(3) . . . . ? O00O Ti1 O00T C02C -107.3(12) . . . . ? O00O Ti1 O00X C01V 0.6(13) . . . . ? O00P Ti2 O014 C05Y -29(2) . . . . ? O00P C01X C051 Br2 -43.5(16) . . . . ? O00P C01X C051 Br2A 135.4(12) . . . . ? O00Q Ti4 O00R C032 90.7(12) . . . . ? O00Q Ti3 O00B Ti1 -139.2(8) . . . . ? O00Q Ti3 O00B Ti2 17.6(9) . . . . ? O00Q Ti3 O018 C01P -60(3) . . . . ? O00Q C01M C01Q O01A -1(2) . . . . ? O00Q C01M C01Q C03B 179.2(12) . . . . ? O00Q C01M C021 C02M -179.2(12) . . . . ? O00Q C01M C021 C02P 10(2) . . . . ? O00R Ti4 O010 C02J -24.7(11) . . . . ? O00R C032 C03G C02P 1(2) . . . . ? O00R C032 C03G C045 -176.9(14) . . . . ? O00R C032 C04B C03Q 178.7(14) . . . . ? O00R C032 C04B C04Q -10(2) . . . . ? O00S Ti4 O00R C032 7.5(12) . . . . ? O00S Ti4 O010 C02J -114.0(11) . . . . ? O00T Ti1 O00X C01V -94.5(13) . . . . ? O00T C02C C034 C048 -6(2) . . . . ? O00T C02C C034 C04E 178.7(13) . . . . ? O00T C02C C03K C02N 6(2) . . . . ? O00T C02C C03K C04U -177.8(15) . . . . ? O00U Ti13 O00F Ti6 62.9(10) . . . . ? O00U Ti13 O00F Ti7 -90.4(5) . . . . ? O00U Ti13 O00L C01F -14.7(12) . . . . ? O00U C02A C02V C026 11(2) . . . . ? O00U C02A C02V C02O -174.9(14) . . . . ? O00U C02A C03R C03S -13(2) . . . . ? O00U C02A C03R C04H 174.8(15) . . . . ? O00W Ti11 O00Y C02B 86.2(10) . . . . ? O00W Ti11 O00Z C01E 160.0(12) . . . . ? O00W Ti6 O3 C2 17.6(13) . . . . ? O00W Ti6 O02R C031 99(5) . . . . ? O00W Ti7 O01U C02Q -134.5(16) . . . . ? O00X Ti1 O00T C02C -18.4(12) . . . . ? O00X C01V C02T C02N -13.3(18) . . . . ? O00X C01V C02T C02W 175.6(12) . . . . ? O00Y Ti11 O00W Ti6 166.2(4) . . . . ? O00Y Ti11 O00W Ti7 -43.0(9) . . . . ? O00Y Ti11 O00Z C01E -94.8(12) . . . . ? O00Y C02B C03T C037 16(2) . . . . ? O00Y C02B C03T C03L -178.5(14) . . . . ? O00Z Ti11 O00W Ti6 -95.1(5) . . . . ? O00Z Ti11 O00W Ti7 55.7(9) . . . . ? O00Z Ti11 O00Y C02B -19.5(11) . . . . ? O00Z C01E C02H C037 -12(2) . . . . ? O00Z C01E C02H C03Z -178.5(13) . . . . ? O00Z C01E C02S C03P -179.5(13) . . . . ? O00Z C01E C02S C03V 3(2) . . . . ? O3 Ti6 O02R C031 -70(5) . . . . ? O3 C2 C4 Br5 148.1(17) . . . . ? O3 C2 O1 Ti7 0(3) . . . . ? C2 Ti6 O02R C031 -78(5) . . . . ? C4 C2 O1 Ti7 -150.9(14) . . . . ? O1 Ti7 O01U C02Q -34(2) . . . . ? O1 C2 C4 Br5 -53(2) . . . . ? O010 Ti4 O00R C032 -88.3(13) . . . . ? O010 C02J C035 C02X -3(2) . . . . ? O010 C02J C035 C03U 175.2(13) . . . . ? O010 C02J C03O C04Q 6(2) . . . . ? O010 C02J C03O C04W -179.3(15) . . . . ? O011 Ti2 O014 C05Y 153(2) . . . . ? O011 C027 C03H C03E -175.1(13) . . . . ? O011 C027 C03H C04O 2(2) . . . . ? O011 C027 C03J C02X -5(2) . . . . ? O011 C027 C03J C04C 175.7(13) . . . . ? O012 Ti3 O00B Ti1 -67.4(9) . . . . ? O012 Ti3 O00B Ti2 89.4(4) . . . . ? O012 Ti3 O018 C01P -146(3) . . . . ? O012 C01X C051 Br2 148.1(12) . . . . ? O012 C01X C051 Br2A -33.1(18) . . . . ? O013 Ti3 O00B Ti1 107.1(9) . . . . ? O013 Ti3 O00B Ti2 -96.1(4) . . . . ? O013 Ti3 O018 C01P 41(3) . . . . ? O014 Ti2 O011 C027 -17.6(14) . . . . ? C017 C022 C044 C04P 1(2) . . . . ? C017 C022 C04O C03H -99.3(15) . . . . ? C017 C02G C03N C04P 3(2) . . . . ? O018 Ti3 O00B Ti1 26.7(10) . . . . ? O018 Ti3 O00B Ti2 -176.5(4) . . . . ? O018 C01P C028 C01N -175.6(12) . . . . ? O018 C01P C028 C048 7(2) . . . . ? C019 C01H C01P O018 175.6(12) . . . . ? C019 C01H C01P C028 -8(2) . . . . ? C019 C01R C041 C46 126.0(17) . . . . ? C019 C01R C041 C10 -1(2) . . . . ? C019 C01R C041 C11 -113.9(17) . . . . ? O01A C01H C01P O018 -13(2) . . . . ? O01A C01H C01P C028 162.8(13) . . . . ? O01A C01Q C03B C04F 177.2(12) . . . . ? C01B C01J C01O C02F -2.9(19) . . . . ? C01B C01J C01O C03F 175.1(11) . . . . ? C01B C026 C02V C02A 80.8(19) . . . . ? C01B C026 C02V C02O -93.3(19) . . . . ? C01B C049 C054 C02F 2(3) . . . . ? C01B C049 C054 C58 175.9(15) . . . . ? C01E C02H C037 C03T 57.8(19) . . . . ? C01E C02H C03Z C03X -1(2) . . . . ? C01E C02S C03P C03X -3(3) . . . . ? C01E C02S C03V C02I 88.6(18) . . . . ? C01F C020 C02U C04R -1(2) . . . . ? C01F C020 C03S C03R -93.6(19) . . . . ? C01F C024 C02E C04R 1(2) . . . . ? C01F C024 C03M C03D 141.9(13) . . . . ? C01H C019 C01R C01N 2(2) . . . . ? C01H C019 C01R C041 -174.5(13) . . . . ? C01H O01A C01Q C01M -100.3(14) . . . . ? C01H O01A C01Q C03B 79.6(14) . . . . ? C01H C01P C028 C01N 8(2) . . . . ? C01H C01P C028 C048 -168.9(13) . . . . ? C01J C01B C026 C02V -91.5(17) . . . . ? C01J C01B C049 C054 -4(2) . . . . ? C01J C01O C02F C054 1(2) . . . . ? C01J C01O C03F C01Y -96.7(15) . . . . ? C01L C01V C02T C02N 167.3(12) . . . . ? C01L C01V C02T C02W -3.8(19) . . . . ? C01L C029 C02G C017 -100.0(16) . . . . ? C01L C029 C02G C03N 88.8(16) . . . . ? C01L C030 C038 C02W 1(2) . . . . ? C01L C030 C038 C41 178.4(14) . . . . ? C01M C01Q C03B C04F -3(2) . . . . ? C01M C021 C02M C04F 3(2) . . . . ? C01M C021 C02P C03G -101.6(16) . . . . ? C01N C01R C041 C46 -51(2) . . . . ? C01N C01R C041 C10 -178.3(18) . . . . ? C01N C01R C041 C11 69.0(18) . . . . ? C01N C028 C048 C034 94.9(17) . . . . ? C01O C02F C054 C049 -1(3) . . . . ? C01O C02F C054 C58 -174.4(15) . . . . ? C01P C028 C048 C034 -88.1(17) . . . . ? C01Q O01A C01H C019 -110.4(12) . . . . ? C01Q O01A C01H C01P 78.3(15) . . . . ? C01Q C01M C021 C02M -4(2) . . . . ? C01Q C01M C021 C02P -174.8(13) . . . . ? C01Q C03B C04F C02M 2(2) . . . . ? C01Q C03B C04F C04J -175.9(14) . . . . ? C01R C019 C01H O01A -169.0(12) . . . . ? C01R C019 C01H C01P 2.7(19) . . . . ? C01R C01N C028 C01P -3(2) . . . . ? C01R C01N C028 C048 174.3(14) . . . . ? C01S C02D C040 C039 -105.0(16) . . . . ? C01S C02D C047 C04X 3(2) . . . . ? C01S C02I C03V C02S -94.3(18) . . . . ? C01S C02I C04Y C04X 3(2) . . . . ? C01V C01L C029 C02G 83.7(14) . . . . ? C01V C01L C030 C038 -3(2) . . . . ? C01V C02T C02W C038 2(2) . . . . ? C01W C02B C03T C037 -166.4(15) . . . . ? C01W C02B C03T C03L -1(3) . . . . ? C01Y C02K C03I C03Y -1(2) . . . . ? C01Y C02K C03I C40 -177.8(16) . . . . ? C020 C01F C024 C02E -0.5(19) . . . . ? C020 C01F C024 C03M 174.2(13) . . . . ? C020 C02U C04R C02E 2(3) . . . . ? C020 C02U C04R C05J -178.0(15) . . . . ? C021 C01M C01Q O01A -176.4(12) . . . . ? C021 C01M C01Q C03B 4(2) . . . . ? C021 C02M C04F C03B -3(2) . . . . ? C021 C02M C04F C04J 175.4(14) . . . . ? C021 C02P C03G C032 89.0(16) . . . . ? C021 C02P C03G C045 -93.6(18) . . . . ? C022 C017 C02G C029 -172.4(12) . . . . ? C022 C017 C02G C03N -1(2) . . . . ? C022 C044 C04P C03N 1(2) . . . . ? C022 C044 C04P C7 178.6(17) . . . . ? C024 C01F C020 C02U 0(2) . . . . ? C024 C01F C020 C03S -169.3(13) . . . . ? C024 C02E C04R C02U -2(2) . . . . ? C024 C02E C04R C05J 177.8(15) . . . . ? C026 C01B C01J O00J -2.8(19) . . . . ? C026 C01B C01J C01O -176.4(12) . . . . ? C026 C01B C049 C054 176.8(15) . . . . ? C027 C03H C04O C022 94.1(16) . . . . ? C027 C03J C04C C03A 1(2) . . . . ? C028 C01N C01R C019 -2(2) . . . . ? C028 C01N C01R C041 174.6(14) . . . . ? C029 C01L C01V O00X 5.5(18) . . . . ? C029 C01L C01V C02T -175.1(11) . . . . ? C029 C01L C030 C038 176.6(13) . . . . ? C029 C02G C03N C04P 174.1(15) . . . . ? C02A C03R C03S C020 59(2) . . . . ? C02A C03R C04H C04 1(2) . . . . ? C02B C01W C02Y C01Z 143.4(16) . . . . ? C02B C01W C04S C04L 9(3) . . . . ? C02C C034 C048 C028 141.9(14) . . . . ? C02C C034 C04E C050 6(3) . . . . ? C02C C03K C04U C050 -8(3) . . . . ? C02D C01S C02I C03V 179.9(14) . . . . ? C02D C01S C02I C04Y -1(2) . . . . ? C02D C047 C04X C04Y -1(3) . . . . ? C02D C047 C04X C37 162.7(16) . . . . ? C02E C024 C03M C03D -43.7(19) . . . . ? C02E C04R C05J C055 122.1(18) . . . . ? C02E C04R C05J C60 -4(3) . . . . ? C02E C04R C05J C05E -118.0(18) . . . . ? C02F C01O C03F C01Y 81.4(15) . . . . ? C02F C054 C58 C30 110.3(19) . . . . ? C02F C054 C58 C8 -131.4(17) . . . . ? C02F C054 C58 C44 -8(2) . . . . ? C02G C017 C022 C044 -1(2) . . . . ? C02G C017 C022 C04O 178.7(13) . . . . ? C02G C03N C04P C044 -2(3) . . . . ? C02G C03N C04P C7 179.6(17) . . . . ? C02H C01E C02S C03P 3(2) . . . . ? C02H C01E C02S C03V -175.1(14) . . . . ? C02H C037 C03T C02B -102.1(17) . . . . ? C02H C037 C03T C03L 92.3(17) . . . . ? C02I C01S C02D C040 -177.2(14) . . . . ? C02I C01S C02D C047 -1(2) . . . . ? C02J C035 C03U C04N 4(2) . . . . ? C02J C03O C04Q C04B -95.0(18) . . . . ? C02J C03O C04W C04N 3(3) . . . . ? C02K C01Y C02Q O01U -178.5(13) . . . . ? C02K C01Y C02Q C01Z -4(2) . . . . ? C02K C01Y C03F C01O -95.1(14) . . . . ? C02K C03I C03Y C01Z -1(2) . . . . ? C02K C03I C40 C45 -51(3) . . . . ? C02K C03I C40 C20 179.8(17) . . . . ? C02K C03I C40 C42 70(2) . . . . ? C02M C021 C02P C03G 87.4(15) . . . . ? C02M C04F C04J C02Z 178.2(15) . . . . ? C02M C04F C04J C06E -64(2) . . . . ? C02M C04F C04J C36 61(2) . . . . ? C02N C02T C02W C038 -169.3(15) . . . . ? C02N C03K C04U C050 167.9(17) . . . . ? C02O C04 C48 C25 -65.8(14) . . . . ? C02O C04 C48 C18 174(2) . . . . ? C02O C04 C48 C62 53.7(19) . . . . ? C02O C04 C48 C24 -9(2) . . . . ? C02O C04 C48 C6 109.6(11) . . . . ? C02O C04 C48 C32 -131(3) . . . . ? C02P C021 C02M C04F 175.4(14) . . . . ? C02P C03G C045 C04D 172.2(15) . . . . ? C02Q C01Y C02K C03I 4(2) . . . . ? C02Q C01Y C03F C01O 82.3(18) . . . . ? C02Q C01Z C02Y C01W -98.3(17) . . . . ? C02Q C01Z C03Y C03I 2(2) . . . . ? O02R Ti6 O3 C2 -169.1(12) . . . . ? O02R C031 C039 C040 -9(2) . . . . ? O02R C031 C039 C042 177.6(16) . . . . ? O02R C031 C03D C036 -175.6(16) . . . . ? O02R C031 C03D C03M 3(3) . . . . ? C02S C01E C02H C037 165.9(14) . . . . ? C02S C01E C02H C03Z -1(2) . . . . ? C02S C03P C03X C03Z 0(3) . . . . ? C02S C03P C03X C060 -176.1(17) . . . . ? C02T C02N C03K C02C -92(2) . . . . ? C02T C02N C03K C04U 92.3(19) . . . . ? C02T C02W C038 C030 0(2) . . . . ? C02T C02W C038 C41 -178.1(15) . . . . ? C02U C020 C03S C03R 96.5(18) . . . . ? C02U C04R C05J C055 -58(2) . . . . ? C02U C04R C05J C60 175.4(17) . . . . ? C02U C04R C05J C05E 62(2) . . . . ? C02V C02A C03R C03S 172.4(16) . . . . ? C02V C02A C03R C04H 0(2) . . . . ? C02V C02O C04 C04H 0.8(16) . . . . ? C02V C02O C04 C48 -179.1(16) . . . . ? C02W C038 C41 C12 69(2) . . . . ? C02W C038 C41 C14 -174.3(17) . . . . ? C02W C038 C41 C15 -47(2) . . . . ? C02W C038 C41 C43 -122(2) . . . . ? C02W C038 C41 C39 123(3) . . . . ? C02W C038 C41 C33 -7(3) . . . . ? C02X C035 C03U C04N -177.4(16) . . . . ? C02X C03J C04C C03A -178.2(14) . . . . ? C02Y C01W C02B O00Y -9(2) . . . . ? C02Y C01W C02B C03T 173.3(16) . . . . ? C02Y C01W C04S C04L -168.1(18) . . . . ? C02Y C01Z C02Q O01U 2(2) . . . . ? C02Y C01Z C02Q C01Y -172.7(14) . . . . ? C02Y C01Z C03Y C03I 175.6(14) . . . . ? C030 C01L C01V O00X -175.1(12) . . . . ? C030 C01L C01V C02T 4(2) . . . . ? C030 C01L C029 C02G -95.6(15) . . . . ? C030 C038 C41 C12 -108.4(18) . . . . ? C030 C038 C41 C14 8(2) . . . . ? C030 C038 C41 C15 135.5(17) . . . . ? C030 C038 C41 C43 60(2) . . . . ? C030 C038 C41 C39 -55(3) . . . . ? C030 C038 C41 C33 175(2) . . . . ? C031 C039 C040 C02D 85.1(17) . . . . ? C031 C039 C042 C04G -3(3) . . . . ? C031 C03D C03M C024 -97.1(18) . . . . ? C032 C03G C045 C04D -10(3) . . . . ? C032 C04B C04Q C03O 56(2) . . . . ? C034 C02C C03K C02N -168.6(14) . . . . ? C034 C02C C03K C04U 7(2) . . . . ? C034 C04E C050 C04U -7(3) . . . . ? C034 C04E C050 C27 176(2) . . . . ? C035 C02J C03O C04Q -168.5(14) . . . . ? C035 C02J C03O C04W 6(2) . . . . ? C035 C02X C03J C027 -100.6(16) . . . . ? C035 C02X C03J C04C 79.0(17) . . . . ? C035 C03U C04N C04I -177.3(17) . . . . ? C035 C03U C04N C04W 4(3) . . . . ? C036 C03D C03M C024 82(2) . . . . ? C036 C04G C47 C56 -47(3) . . . . ? C036 C04G C47 C50 173(2) . . . . ? C036 C04G C47 C57 64(2) . . . . ? C037 C02H C03Z C03X -168.9(14) . . . . ? C039 C031 C03D C036 8(3) . . . . ? C039 C031 C03D C03M -172.8(15) . . . . ? C039 C042 C04G C036 9(3) . . . . ? C039 C042 C04G C47 179(2) . . . . ? C03A C03E C03H C027 -3(2) . . . . ? C03A C03E C03H C04O -179.7(16) . . . . ? C03B C04F C04J C02Z -4(2) . . . . ? C03B C04F C04J C06E 113.9(17) . . . . ? C03B C04F C04J C36 -120.8(18) . . . . ? C03D C031 C039 C040 167.0(16) . . . . ? C03D C031 C039 C042 -6(2) . . . . ? C03D C036 C04G C042 -6(3) . . . . ? C03D C036 C04G C47 -177.0(19) . . . . ? C03E C03A C04C C03J -3(2) . . . . ? C03E C03A C35 C31 7(2) . . . . ? C03E C03A C35 C61 -110.5(17) . . . . ? C03E C03A C35 C22 127.9(15) . . . . ? C03E C03A C35 C61A -30(3) . . . . ? C03E C03A C35 C31A 72(2) . . . . ? C03E C03A C35 C22A 170(3) . . . . ? C03E C03H C04O C022 -89.6(17) . . . . ? C03F C01O C02F C054 -177.0(14) . . . . ? C03F C01Y C02K C03I -178.8(13) . . . . ? C03F C01Y C02Q O01U 4(2) . . . . ? C03F C01Y C02Q C01Z 179.2(14) . . . . ? C03G C032 C04B C03Q -5(2) . . . . ? C03G C032 C04B C04Q 166.5(14) . . . . ? C03G C045 C04D C03Q 12(3) . . . . ? C03G C045 C04D C05P -174.5(17) . . . . ? C03H C027 C03J C02X 179.0(13) . . . . ? C03H C027 C03J C04C -1(2) . . . . ? C03J C027 C03H C03E 1(2) . . . . ? C03J C027 C03H C04O 177.9(14) . . . . ? C03J C02X C035 C02J 144.7(14) . . . . ? C03J C02X C035 C03U -34(2) . . . . ? C03K C02C C034 C048 169.7(14) . . . . ? C03K C02C C034 C04E -6(2) . . . . ? C03K C02N C02T C01V 60.1(19) . . . . ? C03K C02N C02T C02W -129.1(15) . . . . ? C03K C04U C050 C04E 8(3) . . . . ? C03K C04U C050 C27 -175(2) . . . . ? C03L C04L C04S C01W -10(3) . . . . ? C03L C04L C38 C17 -177(2) . . . . ? C03L C04L C38 C34 -30(4) . . . . ? C03L C04L C38 C63 69(3) . . . . ? C03M C024 C02E C04R -173.1(14) . . . . ? C03N C04P C7 C19 -149(3) . . . . ? C03N C04P C7 C51 98(3) . . . . ? C03N C04P C7 C54 -8(4) . . . . ? C03N C04P C7 C53 171(2) . . . . ? C03N C04P C7 C52 -77(3) . . . . ? C03N C04P C7 C26 51(4) . . . . ? C03O C02J C035 C02X 171.9(15) . . . . ? C03O C02J C035 C03U -10(2) . . . . ? C03P C02S C03V C02I -89.4(17) . . . . ? C03P C03X C03Z C02H 1(2) . . . . ? C03P C03X C060 C06C -112(2) . . . . ? C03P C03X C060 C21 131(2) . . . . ? C03P C03X C060 C69 -10(3) . . . . ? C03Q C04B C04Q C03O -133.1(16) . . . . ? C03Q C04D C05P C059 -120(2) . . . . ? C03Q C04D C05P C05W 114.8(19) . . . . ? C03Q C04D C05P C29 2(3) . . . . ? C03R C02A C02V C026 -174.3(15) . . . . ? C03R C02A C02V C02O 0(3) . . . . ? C03R C04H C04 C02O -1.0(18) . . . . ? C03R C04H C04 C48 178.9(18) . . . . ? C03S C020 C02U C04R 169.0(15) . . . . ? C03S C03R C04H C04 -171.8(14) . . . . ? C03T C03L C04L C04S 4(3) . . . . ? C03T C03L C04L C38 -176(2) . . . . ? C03U C04N C04W C03O -8(3) . . . . ? C03V C02I C04Y C04X -178.2(16) . . . . ? C03V C02S C03P C03X 175.3(15) . . . . ? C03Y C01Z C02Q O01U 176.0(13) . . . . ? C03Y C01Z C02Q C01Y 1(2) . . . . ? C03Y C01Z C02Y C01W 88.3(17) . . . . ? C03Y C03I C40 C45 133(2) . . . . ? C03Y C03I C40 C20 4(3) . . . . ? C03Y C03I C40 C42 -106(2) . . . . ? C03Z C02H C037 C03T -135.0(14) . . . . ? C03Z C03X C060 C06C 71(2) . . . . ? C03Z C03X C060 C21 -45(3) . . . . ? C03Z C03X C060 C69 173.1(17) . . . . ? C040 C02D C047 C04X 179.1(16) . . . . ? C040 C039 C042 C04G -176(2) . . . . ? C042 C039 C040 C02D -102.6(19) . . . . ? C042 C04G C47 C56 143(2) . . . . ? C042 C04G C47 C50 3(4) . . . . ? C042 C04G C47 C57 -106(3) . . . . ? O043 Ti6 O02R C031 117(5) . . . . ? C044 C022 C04O C03H 80.0(17) . . . . ? C044 C04P C7 C19 33(4) . . . . ? C044 C04P C7 C51 -80(3) . . . . ? C044 C04P C7 C54 174(3) . . . . ? C044 C04P C7 C53 -7(3) . . . . ? C044 C04P C7 C52 105(3) . . . . ? C044 C04P C7 C26 -127(3) . . . . ? C045 C04D C05P C059 67(3) . . . . ? C045 C04D C05P C05W -59(2) . . . . ? C045 C04D C05P C29 -171.7(19) . . . . ? C047 C02D C040 C039 79.2(16) . . . . ? C047 C04X C04Y C02I -2(3) . . . . ? C047 C04X C37 C28 60(2) . . . . ? C047 C04X C37 C9 -172.1(18) . . . . ? C047 C04X C37 C49 -47(3) . . . . ? C048 C034 C04E C050 -169.8(18) . . . . ? C049 C01B C01J O00J 177.8(12) . . . . ? C049 C01B C01J C01O 4.2(19) . . . . ? C049 C01B C026 C02V 87.9(16) . . . . ? C049 C054 C58 C30 -64(2) . . . . ? C049 C054 C58 C8 55(2) . . . . ? C049 C054 C58 C44 177.8(17) . . . . ? C04B C032 C03G C02P -175.9(13) . . . . ? C04B C032 C03G C045 7(2) . . . . ? C04B C03Q C04D C045 -10(3) . . . . ? C04B C03Q C04D C05P 176.4(18) . . . . ? C04C C03A C03E C03H 4(3) . . . . ? C04C C03A C35 C31 178.6(12) . . . . ? C04C C03A C35 C61 61.1(16) . . . . ? C04C C03A C35 C22 -60.5(16) . . . . ? C04C C03A C35 C61A 141(2) . . . . ? C04C C03A C35 C31A -116(2) . . . . ? C04C C03A C35 C22A -18(3) . . . . ? C04D C03Q C04B C032 7(2) . . . . ? C04D C03Q C04B C04Q -164.8(15) . . . . ? C04E C034 C048 C028 -42(2) . . . . ? C04E C050 C27 C13 -1(4) . . . . ? C04E C050 C27 C16 130(2) . . . . ? C04E C050 C27 C23 -115(2) . . . . ? C04G C036 C03D C031 -2(3) . . . . ? C04G C036 C03D C03M 178.8(17) . . . . ? C04H C03R C03S C020 -129.3(18) . . . . ? C04H C04 C48 C25 114.2(14) . . . . ? C04H C04 C48 C18 -6(2) . . . . ? C04H C04 C48 C62 -126.2(19) . . . . ? C04H C04 C48 C24 171(2) . . . . ? C04H C04 C48 C6 -70.4(11) . . . . ? C04H C04 C48 C32 49(3) . . . . ? C04I C04N C04W C03O 173.2(18) . . . . ? C04L C03L C03T C02B 1(3) . . . . ? C04L C03L C03T C037 167.8(17) . . . . ? C04O C022 C044 C04P -178.4(14) . . . . ? C04Q C03O C04W C04N 177.6(17) . . . . ? C04S C01W C02B O00Y 173.4(13) . . . . ? C04S C01W C02B C03T -4(2) . . . . ? C04S C01W C02Y C01Z -39(2) . . . . ? C04S C04L C38 C17 3(4) . . . . ? C04S C04L C38 C34 149(3) . . . . ? C04S C04L C38 C63 -112(3) . . . . ? C04U C050 C27 C13 -178(2) . . . . ? C04U C050 C27 C16 -47(3) . . . . ? C04U C050 C27 C23 68(3) . . . . ? C04W C03O C04Q C04B 90.6(19) . . . . ? C04Y C02I C03V C02S 87.1(16) . . . . ? C04Y C04X C37 C28 -137(2) . . . . ? C04Y C04X C37 C9 -9(3) . . . . ? C04Y C04X C37 C49 115(2) . . . . ? C05G C04I C04N C03U 117(2) . . . . ? C05G C04I C04N C04W -65(3) . . . . ? C40 C03I C03Y C01Z 175.0(17) . . . . ? C060 C03X C03Z C02H 178.3(16) . . . . ? C59 C04I C04N C03U -4(3) . . . . ? C59 C04I C04N C04W 174(2) . . . . ? C38 C04L C04S C01W 171(2) . . . . ? C06G C04I C04N C03U -130(2) . . . . ? C06G C04I C04N C04W 49(2) . . . . ? C37 C04X C04Y C02I -164.8(18) . . . . ? O2 Ti7 O01U C02Q -31.0(17) . . . . ? C04 C02O C02V C026 173.8(12) . . . . ? C04 C02O C02V C02A 0(2) . . . . ? C35 C03A C03E C03H 175.8(14) . . . . ? C35 C03A C04C C03J -175.3(13) . . . . ? O1A Ti6 O3 C2 -165(2) . . . . ? O1A Ti6 O02R C031 -73(5) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.631 0.250 0.119 4551.6 662.5 ? 2 0.000 0.258 0.250 666.1 55.8 ? 3 -0.517 0.750 -0.267 4551.6 662.5 ? 4 0.000 0.742 0.750 666.1 55.5 ? 5 0.500 0.242 0.750 666.1 55.5 ? 6 0.500 0.758 0.250 666.1 55.8 ? _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 20220426_3_0m_4_a.res in C2/c REM Old TITL 20220426_3_0m_4 in C2/c REM SHELXT solution in C2/c: R1 0.361, Rweak 0.052, Alpha 0.124 REM 1.411 for 594 systematic absences, Orientation as input REM Formula found by SHELXT: C309 Br8 N75 O68 Ti10 CELL 1.34139 39.2778 32.8383 37.8005 90 115.147 90 ZERR 2 0.0068 0.0055 0.0062 0 0.005 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Br O Ti DISP BR -0.9338 1.0006 7840.1 DISP C 0.0137 0.0067 57.1 DISP H 0 0 0.6 DISP O 0.0389 0.0241 193.4 DISP TI 0.3343 1.4243 10857.6 UNIT 1512 1792 16 296 64 ISOR 0.01 0.02 C3A C1A C46 C50 C61 C16 DFIX 1.54 0.01 C041 C01R C041 C46 C041 C10 C041 C11 DFIX 1.54 0.01 C58 C054 C58 C44 C58 C8 C58 C30 SADI 0.01 C44 C8 C8 C30 C44 C30 FLAT 0.01 C04 C04H C02O C48 RIGU C12 C14 C15 SADI C41 C15 C41 C33 RIGU C39 C43 C33 SADI C41 C12 C41 C39 SADI C41 C14 C41 C43 DFIX 1.45 0.01 C37 C49 DFIX 2.2 0.01 C9 C49 DFIX 2.2 0.01 C28 C49 SADI C7 C19 C7 C52 RIGU C52 C53 C26 RIGU C19 C51 C54 SADI C7 C51 C7 C53 SADI C7 C54 C7 C26 DFIX 2.2 0.01 C52 C26 SADI C48 C62 C48 C6 RIGU C24 C32 C6 SADI C48 C18 C48 C32 SADI C48 C25 C48 C24 DFIX 2.2 0.01 C24 C6 DFIX 2.2 0.01 C32 C24 DFIX 2.2 0.01 C30 C8 DFIX 2.2 0.01 C19 C54 SADI C18 C62 C62 C25 C25 C18 SADI C14 C12 C12 C15 C15 C14 SADI C32 C6 C6 C24 C24 C32 SADI C19 C54 C54 C51 C51 C19 SADI C56 C57 C57 C50 C50 C56 SADI C8 C30 C30 C44 C44 C8 SADI C49 C9 C9 C28 C28 C49 SADI C39 C43 C43 C33 C33 C39 SADI C53 C26 C26 C52 C52 C53 SIMU 0.01 0.02 2 DFIX 1.54 0.01 C36 C04J DFIX 1.54 0.01 C61 C35 C35 C03A C31 C35 C22 C35 DFIX 1.54 0.01 C2 C4 SADI 0.01 C2 O3 C2 O1 DFIX 1.54 0.01 C41 C12 C41 C14 C41 C15 DFIX 1.54 0.01 C17 C38 SADI 0.01 C04 C18 C04 C62 C04 C25 SADI 0 C31 C22 C22 C61 C31 C61 DFIX 1.5 0.01 C1 C5 DFIX 1.5 0.01 C5 C3 DFIX 2.5 0.01 C1 C3 DFIX 1.5 0.01 O2 C5 DFIX 1.5 0.01 C3A C2A DFIX 2.2 0.01 O3 C2A DFIX 1.5 0.01 C1A C2A DFIX 2.2 0.01 O1 C1 DFIX 2.2 0.01 O1A C1A DFIX 1.5 0.01 O1A C2A DFIX 1.5 0.01 C28 C37 DFIX 2.5 0.01 C16 C23 DFIX 1.5 0.01 C61A C35 DFIX 2 0.01 H042 H50a DFIX 2 0.01 H30b H44b DFIX 2 0.01 H03P H69a DFIX 2 0.01 H42c H45b DELU 0.01 0.02 C61A C35 L.S. 20 0 347 PLAN 20 SIZE 0.5 0.4 0.3 TEMP -123.15 CONF LIST 4 MORE -1 BOND $H ABIN fmap 2 acta MERG 0 SHEL 999 0.9 OMIT 7 1 8 OMIT -8 2 4 OMIT -6 12 12 OMIT -1 7 3 OMIT 13 5 0 OMIT 2 10 0 OMIT 2 6 5 OMIT 3 3 0 OMIT -1 7 2 OMIT 2 4 4 OMIT -7 7 19 OMIT 10 0 0 OMIT -6 4 1 OMIT -1 3 7 OMIT -11 3 9 OMIT 1 3 2 OMIT -3 3 8 OMIT 7 11 1 OMIT -3 1 2 OMIT 3 1 2 OMIT 2 0 6 OMIT 0 2 3 OMIT 12 6 1 OMIT -1 3 6 OMIT -1 1 4 OMIT 7 15 7 OMIT -15 3 7 OMIT -12 2 2 OMIT 11 3 1 OMIT -9 21 3 OMIT 7 3 0 OMIT 7 11 2 OMIT 2 20 2 REM REM REM WGHT 0.200000 150.000000 BASF 0.36358 FVAR 0.13358 0.66544 0.66276 0.49234 0.76511 0.56161 0.55015 TI1 5 0.564505 0.451172 0.737442 11.00000 0.03945 0.06055 = 0.04686 0.00136 0.00967 0.00188 TI13 5 0.528894 0.039366 0.694975 11.00000 0.04684 0.05265 = 0.05216 0.00011 0.01288 -0.00596 TI4 5 0.594739 0.322930 0.636863 11.00000 0.05006 0.06225 = 0.04115 0.00694 0.01508 -0.00004 TI11 5 0.640058 0.166396 0.689470 11.00000 0.04462 0.06227 = 0.05303 0.00084 0.01570 -0.00436 TI2 5 0.544028 0.409363 0.654202 11.00000 0.04345 0.07616 = 0.04908 -0.00097 0.00520 0.00381 TI3 5 0.615809 0.369703 0.715688 11.00000 0.05343 0.07801 = 0.04480 0.00055 0.00867 0.01142 TI6 5 0.564641 0.115287 0.649501 11.00000 0.04578 0.10346 = 0.07718 0.04024 0.00775 -0.00688 TI7 5 0.608745 0.083528 0.732546 11.00000 0.08874 0.09382 = 0.04780 0.00394 0.00826 -0.04356 PART 1 BR2 3 0.637530 0.500758 0.629581 21.00000 0.13825 0.15604 = 0.16987 0.04886 0.05540 -0.03844 PART 2 BR2A 3 0.682309 0.500383 0.741570 -21.00000 0.13692 0.11428 = 0.13678 -0.01881 0.02402 -0.04659 PART 0 O00B 4 0.578991 0.406861 0.713787 11.00000 0.04115 0.06478 = 0.05173 0.00642 0.01691 0.00743 O00C 4 0.512359 -0.001237 0.727858 11.00000 0.05070 0.04256 = 0.05580 0.00216 0.01677 -0.00229 O00D 4 0.512441 0.079118 0.728299 11.00000 0.05357 0.05130 = 0.04469 -0.00125 0.01077 -0.00077 O00E 4 0.473520 0.410468 0.755204 11.00000 0.04122 0.04466 = 0.05580 -0.00564 0.01349 -0.00521 O00F 4 0.556754 0.081995 0.686490 11.00000 0.04944 0.06078 = 0.06542 0.01214 0.01554 -0.00438 O00G 4 0.529590 0.455828 0.677132 11.00000 0.03952 0.08179 = 0.04507 0.00520 0.00418 0.00537 O00H 4 0.604095 0.211881 0.690878 11.00000 0.05160 0.07216 = 0.05494 0.01060 0.02623 0.00832 O00I 4 0.584712 0.276103 0.668782 11.00000 0.04653 0.05880 = 0.04863 -0.00085 0.02298 -0.00171 O00J 4 0.582827 0.034357 0.740788 11.00000 0.05477 0.07211 = 0.05519 0.00085 0.01277 -0.01818 O00K 4 0.598195 0.147692 0.633475 11.00000 0.04899 0.07458 = 0.06259 0.01540 0.01536 -0.01234 O00L 4 0.481410 0.046612 0.656328 11.00000 0.04379 0.06304 = 0.05798 -0.00487 0.00622 -0.00603 O00M 4 0.649803 0.213205 0.656824 11.00000 0.04754 0.05160 = 0.04558 -0.00022 0.01907 -0.00220 O00N 4 0.576085 0.361884 0.661854 11.00000 0.04468 0.06325 = 0.04070 0.00510 0.01145 -0.00159 O00O 4 0.526600 0.491330 0.746107 11.00000 0.04500 0.05310 = 0.06051 0.00760 0.01014 0.00119 O00P 4 0.592735 0.444822 0.657181 11.00000 0.06750 0.09035 = 0.07541 0.00264 0.02843 -0.00872 O00Q 4 0.641902 0.339587 0.688595 11.00000 0.04318 0.06514 = 0.04923 0.00010 0.01086 -0.00459 O00R 4 0.610725 0.354048 0.608145 11.00000 0.06150 0.06113 = 0.04837 0.00369 0.02730 -0.00971 O00S 4 0.630987 0.276071 0.634890 11.00000 0.04020 0.06334 = 0.05085 0.01077 0.01887 -0.00393 O00T 4 0.595165 0.444505 0.789609 11.00000 0.04011 0.07053 = 0.04022 -0.00445 0.00379 -0.00310 O00U 4 0.538767 -0.003848 0.672480 11.00000 0.06055 0.05375 = 0.06771 -0.00767 0.01313 0.00340 O00W 4 0.610384 0.128222 0.700214 11.00000 0.06076 0.06030 = 0.03906 0.00059 0.01809 -0.01447 O00X 4 0.589679 0.494652 0.732493 11.00000 0.05281 0.06590 = 0.05908 0.00407 0.02093 -0.00662 O00Y 4 0.672458 0.184454 0.737919 11.00000 0.04406 0.07050 = 0.05043 -0.00277 0.01365 -0.00437 O00Z 4 0.674511 0.136038 0.682067 11.00000 0.05094 0.06888 = 0.05932 -0.00211 0.01444 0.00097 PART 1 O3 4 0.574676 0.072347 0.626979 11.00000 0.10030 0.13054 = 0.11128 0.01711 0.04583 0.00722 BR5 3 0.649875 -0.013611 0.643583 11.00000 0.26164 0.25881 = 0.25750 -0.03048 0.15339 0.07295 C2 1 0.605012 0.050764 0.652662 11.00000 0.10695 0.14510 = 0.14337 0.03111 0.07564 0.03162 C4 1 0.607395 0.009100 0.633229 11.00000 0.15372 0.18188 = 0.17716 0.04211 0.09232 0.03549 AFIX 23 H4A 2 0.594803 0.013130 0.604574 11.00000 -1.20000 H4B 2 0.592038 -0.010802 0.639803 11.00000 -1.20000 AFIX 0 O1 4 0.624499 0.047607 0.692789 11.00000 0.10170 0.11984 = 0.17518 0.04297 0.06213 0.03005 PART 0 O010 4 0.552573 0.304309 0.595138 11.00000 0.05696 0.07286 = 0.03866 0.00377 0.01187 -0.00328 O011 4 0.500366 0.380238 0.645085 11.00000 0.04414 0.08847 = 0.05763 0.00377 0.00362 0.00311 O012 4 0.641814 0.418587 0.709007 11.00000 0.05218 0.07973 = 0.07025 -0.00119 0.01920 0.00177 O013 4 0.586421 0.322368 0.728532 11.00000 0.08329 0.08038 = 0.07926 0.01358 0.04158 0.00866 O014 4 0.526761 0.426846 0.605642 11.00000 0.07165 0.09261 = 0.05562 0.01103 0.01338 -0.00305 C015 1 0.500000 0.015397 0.750000 10.50000 0.04692 0.05590 = 0.05203 0.00000 0.01003 0.00000 C017 1 0.504398 0.487988 0.658335 11.00000 0.04469 0.09307 = 0.05066 0.01673 0.01151 0.01549 O018 4 0.648377 0.359211 0.763986 11.00000 0.06791 0.08302 = 0.05239 0.00445 0.01255 0.00959 C019 1 0.713589 0.282193 0.827590 11.00000 0.04512 0.06847 = 0.05542 -0.00470 0.00694 0.00006 AFIX 43 H019 2 0.727969 0.259464 0.826272 11.00000 -1.20000 AFIX 0 O01A 4 0.680891 0.283631 0.752961 11.00000 0.06921 0.09773 = 0.08504 0.00744 -0.00006 -0.00515 C01B 1 0.609728 -0.033259 0.759474 11.00000 0.05678 0.07673 = 0.06497 -0.00138 0.01969 -0.00094 C01E 1 0.698891 0.140542 0.664337 11.00000 0.06235 0.07860 = 0.05606 -0.00442 0.02927 0.00570 C01F 1 0.462222 0.033164 0.619985 11.00000 0.04258 0.05114 = 0.05765 -0.00976 0.00040 -0.00433 C01G 1 0.500000 0.062714 0.750000 10.50000 0.04111 0.04645 = 0.04740 0.00000 0.01040 0.00000 C01H 1 0.688401 0.303888 0.792158 11.00000 0.05352 0.07532 = 0.05139 0.00752 0.01163 0.00467 C01I 1 0.500000 0.427696 0.750000 10.50000 0.05899 0.03801 = 0.05079 0.00000 0.00769 0.00000 C01J 1 0.597194 0.003870 0.768856 11.00000 0.03961 0.06865 = 0.06362 0.00221 0.00823 -0.00810 C01L 1 0.575972 0.558075 0.700162 11.00000 0.05706 0.06951 = 0.07519 0.01011 0.02273 0.01052 C01M 1 0.680752 0.333718 0.701115 11.00000 0.04115 0.06067 = 0.06473 0.00180 0.01049 -0.00256 C01N 1 0.694100 0.328030 0.865883 11.00000 0.06292 0.08947 = 0.05958 0.00076 0.01097 0.00450 AFIX 43 H01N 2 0.695593 0.335979 0.890666 11.00000 -1.20000 AFIX 0 C01O 1 0.602566 0.011208 0.806181 11.00000 0.04340 0.06966 = 0.06041 0.00926 0.02072 0.00072 C01P 1 0.669521 0.337639 0.796027 11.00000 0.05896 0.07527 = 0.05080 0.00968 0.01101 0.00702 C01Q 1 0.699583 0.307761 0.730678 11.00000 0.03739 0.07798 = 0.06284 -0.00462 0.00919 0.00413 C01R 1 0.715625 0.296220 0.863323 11.00000 0.06446 0.09152 = 0.05733 -0.00451 0.00712 0.00901 C01S 1 0.595513 0.153926 0.595007 11.00000 0.05858 0.06781 = 0.05284 0.00034 0.01607 -0.01206 C01T 1 0.604729 0.244633 0.673374 11.00000 0.04843 0.05790 = 0.04516 -0.00730 0.01894 -0.01484 O01U 4 0.616879 0.106998 0.775879 11.00000 0.10413 0.09301 = 0.04987 -0.01181 0.02056 -0.03754 C01V 1 0.589419 0.535882 0.733323 11.00000 0.04415 0.06658 = 0.06645 0.00199 0.02402 -0.00663 C01W 1 0.707419 0.158799 0.799608 11.00000 0.04567 0.10779 = 0.04903 0.00096 0.01489 -0.00468 C01X 1 0.627071 0.443417 0.682600 11.00000 0.05998 0.08205 = 0.08004 0.00592 0.02354 0.00360 C01Y 1 0.625652 0.082779 0.838107 11.00000 0.04629 0.08598 = 0.04598 -0.00075 0.01238 0.00270 C01Z 1 0.665591 0.134335 0.834506 11.00000 0.05627 0.09280 = 0.04479 -0.00178 0.02245 -0.00061 C020 1 0.455297 -0.008011 0.608356 11.00000 0.06134 0.06922 = 0.06703 -0.00337 0.00823 -0.01320 C021 1 0.697855 0.353463 0.680009 11.00000 0.05208 0.07139 = 0.05778 -0.00401 0.01496 0.00073 C022 1 0.464242 0.479145 0.644690 11.00000 0.04591 0.10561 = 0.05522 0.01006 0.01827 0.02174 C023 1 0.500000 0.475302 0.750000 10.50000 0.04741 0.03374 = 0.05449 0.00000 0.00808 0.00000 C024 1 0.445955 0.065985 0.589308 11.00000 0.04768 0.06155 = 0.06433 -0.00333 0.00425 0.00257 C025 1 0.631138 0.244691 0.652621 11.00000 0.04967 0.06059 = 0.04279 -0.00559 0.02018 -0.01038 C026 1 0.607249 -0.044267 0.718421 11.00000 0.07885 0.07575 = 0.07871 -0.00593 0.01895 -0.00496 AFIX 23 H02A 2 0.628753 -0.061868 0.721358 11.00000 -1.20000 H02B 2 0.608669 -0.019093 0.704699 11.00000 -1.20000 AFIX 0 C027 1 0.464442 0.380952 0.616580 11.00000 0.05440 0.09523 = 0.06344 0.01310 0.01617 -0.00005 C028 1 0.669378 0.349338 0.831389 11.00000 0.05281 0.07458 = 0.05503 0.00163 0.01140 0.00469 C029 1 0.557086 0.534021 0.660278 11.00000 0.06394 0.07339 = 0.06267 0.02435 0.02191 0.00757 AFIX 23 H02C 2 0.558332 0.550514 0.638937 11.00000 -1.20000 H02D 2 0.570811 0.508233 0.662169 11.00000 -1.20000 AFIX 0 C02A 1 0.537051 -0.045369 0.674979 11.00000 0.07548 0.06139 = 0.06420 -0.00627 0.01937 0.00421 C02B 1 0.708125 0.169858 0.766432 11.00000 0.04630 0.09711 = 0.04295 0.00064 0.00917 -0.00754 C02C 1 0.630781 0.457007 0.815673 11.00000 0.04314 0.07505 = 0.05374 -0.00388 -0.00026 0.00209 C02D 1 0.568232 0.180678 0.573012 11.00000 0.06225 0.07637 = 0.04895 -0.00377 0.01401 -0.01157 C02E 1 0.424860 0.053688 0.550397 11.00000 0.06116 0.07324 = 0.06107 -0.00537 0.00093 -0.00467 AFIX 43 H02E 2 0.414721 0.073584 0.530366 11.00000 -1.20000 AFIX 0 C02F 1 0.618845 -0.018448 0.835036 11.00000 0.06694 0.08717 = 0.06895 0.00620 0.01749 0.01173 AFIX 43 H02F 2 0.622190 -0.013467 0.861069 11.00000 -1.20000 AFIX 0 C02G 1 0.514847 0.524612 0.650999 11.00000 0.05369 0.08186 = 0.05962 0.01829 0.00863 0.00916 C02H 1 0.731285 0.161984 0.683009 11.00000 0.06516 0.09132 = 0.06259 -0.00211 0.02992 0.00412 C02I 1 0.619558 0.133911 0.584634 11.00000 0.07817 0.07216 = 0.06009 0.00066 0.01601 -0.01251 C02J 1 0.532666 0.321351 0.559438 11.00000 0.05302 0.09013 = 0.04461 0.00819 0.00743 -0.00427 C02K 1 0.644079 0.082077 0.880022 11.00000 0.04429 0.10498 = 0.05002 0.01627 0.01077 -0.00255 AFIX 43 H02K 2 0.636383 0.063234 0.894266 11.00000 -1.20000 AFIX 0 C02M 1 0.736653 0.346210 0.693391 11.00000 0.05353 0.08490 = 0.07107 0.00584 0.01796 -0.01209 AFIX 43 H02M 2 0.749443 0.360238 0.680642 11.00000 -1.20000 AFIX 0 C02N 1 0.611881 0.533333 0.807270 11.00000 0.06093 0.07039 = 0.05617 0.00096 -0.00157 0.00661 AFIX 23 H02G 2 0.587416 0.522964 0.805141 11.00000 -1.20000 H02H 2 0.620112 0.554323 0.828035 11.00000 -1.20000 AFIX 0 C02O 1 0.567711 -0.109529 0.693277 11.00000 0.09348 0.06553 = 0.08689 -0.01371 0.00985 0.01336 AFIX 43 H02O 2 0.590301 -0.124607 0.706182 11.00000 -1.20000 AFIX 0 C02P 1 0.681489 0.385013 0.649061 11.00000 0.05713 0.07161 = 0.06396 -0.00068 0.02227 -0.00722 AFIX 23 H02I 2 0.700365 0.406635 0.653167 11.00000 -1.20000 H02J 2 0.659454 0.397613 0.651018 11.00000 -1.20000 AFIX 0 C02Q 1 0.637435 0.106708 0.819045 11.00000 0.06764 0.08176 = 0.04063 -0.00203 0.01122 -0.00957 O02R 4 0.522852 0.134133 0.618814 11.00000 0.06024 0.11656 = 0.11585 0.05399 0.01576 0.00643 C02S 1 0.689365 0.125315 0.630083 11.00000 0.06935 0.07836 = 0.06267 -0.00601 0.02254 0.00379 C02T 1 0.603691 0.555628 0.769271 11.00000 0.05314 0.07193 = 0.07053 -0.00279 0.01606 0.00290 C02U 1 0.433749 -0.018403 0.568774 11.00000 0.06790 0.08212 = 0.07032 -0.01640 0.00358 -0.01216 AFIX 43 H02U 2 0.429596 -0.046215 0.561233 11.00000 -1.20000 AFIX 0 C02V 1 0.569043 -0.067266 0.693387 11.00000 0.08459 0.06625 = 0.07256 -0.00939 0.01096 0.00182 C02W 1 0.605210 0.596470 0.768683 11.00000 0.06616 0.07407 = 0.08085 0.00323 0.02602 -0.01118 AFIX 43 H02W 2 0.615738 0.609769 0.793333 11.00000 -1.20000 AFIX 0 C02X 1 0.478957 0.323099 0.581097 11.00000 0.06045 0.08436 = 0.05048 0.00138 0.01392 -0.01342 AFIX 23 H02L 2 0.466148 0.296366 0.574249 11.00000 -1.20000 H02N 2 0.500761 0.319968 0.606784 11.00000 -1.20000 AFIX 0 C02Y 1 0.675948 0.165713 0.810832 11.00000 0.05459 0.08998 = 0.05621 0.00512 0.01339 -0.00715 AFIX 23 H02P 2 0.653092 0.170401 0.786347 11.00000 -1.20000 H02Q 2 0.681320 0.191558 0.825706 11.00000 -1.20000 AFIX 0 C02Z 1 0.816129 0.281515 0.771497 11.00000 0.02556 0.10342 = 0.14404 -0.00746 0.00558 -0.00517 AFIX 137 H02R 2 0.819146 0.296411 0.795115 11.00000 -1.50000 H02S 2 0.840609 0.271065 0.774593 11.00000 -1.50000 H02T 2 0.798740 0.258719 0.767348 11.00000 -1.50000 AFIX 0 C030 1 0.578388 0.599462 0.701373 11.00000 0.07620 0.07190 = 0.08856 0.01922 0.02695 0.00328 AFIX 43 H030 2 0.569709 0.614409 0.677632 11.00000 -1.20000 AFIX 0 C031 1 0.494582 0.152310 0.588572 11.00000 0.06387 0.08921 = 0.08751 0.01441 0.00774 0.00223 C032 1 0.632471 0.350859 0.588279 11.00000 0.07090 0.07393 = 0.05738 0.00277 0.02251 -0.00529 C034 1 0.655142 0.425278 0.835594 11.00000 0.05713 0.05685 = 0.05859 0.00197 0.01152 -0.00279 C035 1 0.493569 0.332761 0.551638 11.00000 0.05443 0.09167 = 0.04751 0.00757 0.00916 -0.01411 C036 1 0.430199 0.157282 0.545833 11.00000 0.06250 0.09471 = 0.07927 0.01541 -0.00577 -0.00537 AFIX 43 H036 2 0.404749 0.149014 0.537242 11.00000 -1.20000 AFIX 0 C037 1 0.739211 0.189446 0.720908 11.00000 0.05274 0.10019 = 0.05453 -0.01241 0.01714 -0.00740 AFIX 23 H03A 2 0.764368 0.202005 0.729376 11.00000 -1.20000 H03B 2 0.720561 0.211829 0.713044 11.00000 -1.20000 AFIX 0 C038 1 0.593494 0.620386 0.737129 11.00000 0.08042 0.07416 = 0.09349 0.01283 0.03128 -0.00226 C039 1 0.503509 0.186851 0.568489 11.00000 0.06749 0.08421 = 0.05692 0.00335 0.01254 -0.00581 C03A 1 0.389637 0.380886 0.561642 11.00000 0.05520 0.12170 = 0.07027 0.00931 0.00935 0.00430 C03B 1 0.738717 0.300334 0.744134 11.00000 0.03928 0.08090 = 0.08779 -0.00662 0.01254 0.00752 AFIX 43 H03C 2 0.751729 0.282917 0.765781 11.00000 -1.20000 AFIX 0 C03D 1 0.457831 0.139683 0.578752 11.00000 0.05512 0.07637 = 0.08135 0.01481 0.00774 0.00353 C03E 1 0.402681 0.406313 0.592303 11.00000 0.04894 0.10785 = 0.06020 0.00260 0.01305 0.00807 AFIX 43 H03E 2 0.384977 0.424211 0.595095 11.00000 -1.20000 AFIX 0 C03F 1 0.592644 0.051613 0.819035 11.00000 0.04853 0.08232 = 0.05140 0.01094 0.01389 -0.00649 AFIX 23 H03D 2 0.581946 0.045945 0.837984 11.00000 -1.20000 H03F 2 0.572671 0.064716 0.795953 11.00000 -1.20000 AFIX 0 C03G 1 0.668948 0.366124 0.606923 11.00000 0.06723 0.08243 = 0.06564 0.00449 0.02297 -0.00398 C03H 1 0.439280 0.408949 0.620115 11.00000 0.04982 0.09672 = 0.06434 0.01875 0.01296 0.00185 C03I 1 0.673247 0.109143 0.899620 11.00000 0.05656 0.12016 = 0.05334 0.00850 0.01034 -0.01297 C03J 1 0.452724 0.352498 0.585725 11.00000 0.05456 0.08323 = 0.05348 0.00092 0.01705 -0.00250 C03K 1 0.640096 0.497607 0.823192 11.00000 0.05524 0.07687 = 0.05581 0.00419 -0.00783 0.00648 C03L 1 0.772846 0.151683 0.785722 11.00000 0.04188 0.16027 = 0.05775 0.00453 0.01292 0.00411 AFIX 43 H03L 2 0.794337 0.150062 0.780345 11.00000 -1.20000 AFIX 0 C03M 1 0.450357 0.108779 0.602471 11.00000 0.04679 0.06385 = 0.07612 0.00759 0.00651 0.00644 AFIX 23 H03G 2 0.427118 0.116803 0.604841 11.00000 -1.20000 H03H 2 0.471150 0.109838 0.629047 11.00000 -1.20000 AFIX 0 C03N 1 0.486348 0.554514 0.629078 11.00000 0.07205 0.10145 = 0.07072 0.02080 0.01627 0.02392 AFIX 43 H03N 2 0.494057 0.579992 0.623040 11.00000 -1.20000 AFIX 0 C03O 1 0.545847 0.325172 0.530901 11.00000 0.06436 0.10609 = 0.04863 0.01366 0.00994 -0.00404 C03P 1 0.713598 0.128938 0.611036 11.00000 0.08519 0.08168 = 0.07732 -0.00518 0.03218 0.01304 AFIX 43 H03P 2 0.706452 0.116448 0.586231 11.00000 -1.20000 AFIX 0 C03Q 1 0.642141 0.330082 0.534144 11.00000 0.08707 0.10166 = 0.06463 0.00863 0.03993 -0.00108 AFIX 43 H03Q 2 0.632934 0.319546 0.508334 11.00000 -1.20000 AFIX 0 C03R 1 0.501186 -0.065006 0.654874 11.00000 0.08471 0.05582 = 0.08207 -0.00531 0.00977 -0.00089 C03S 1 0.465038 -0.041748 0.638569 11.00000 0.07358 0.06478 = 0.08438 -0.00330 0.00909 -0.00904 AFIX 23 H03I 2 0.462404 -0.029752 0.661306 11.00000 -1.20000 H03J 2 0.444815 -0.062310 0.627398 11.00000 -1.20000 AFIX 0 C03T 1 0.737832 0.167338 0.756995 11.00000 0.04313 0.11790 = 0.05113 -0.00533 0.00638 -0.01607 C03U 1 0.472795 0.353044 0.517147 11.00000 0.05213 0.12464 = 0.04704 0.02062 0.00625 -0.00583 AFIX 43 H03U 2 0.448279 0.362349 0.512198 11.00000 -1.20000 AFIX 0 C03V 1 0.650295 0.103942 0.608620 11.00000 0.07333 0.07074 = 0.07224 -0.00887 0.02213 -0.00444 AFIX 23 H03K 2 0.652218 0.082472 0.591172 11.00000 -1.20000 H03M 2 0.643394 0.090700 0.628188 11.00000 -1.20000 AFIX 0 C03X 1 0.745629 0.149032 0.626625 11.00000 0.09684 0.09530 = 0.08481 -0.00250 0.04511 0.00856 C03Y 1 0.683258 0.135556 0.875602 11.00000 0.04799 0.11404 = 0.05952 -0.00582 0.01505 -0.01460 AFIX 43 H03Y 2 0.702757 0.154868 0.887922 11.00000 -1.20000 AFIX 0 C03Z 1 0.755488 0.167511 0.665259 11.00000 0.07742 0.10187 = 0.06803 0.00315 0.03500 0.00199 AFIX 43 H03Z 2 0.777945 0.182896 0.677778 11.00000 -1.20000 AFIX 0 C040 1 0.542250 0.204521 0.585788 11.00000 0.07534 0.07789 = 0.06159 0.00128 0.01339 -0.01840 AFIX 23 H04A 2 0.552362 0.204035 0.614651 11.00000 -1.20000 H04B 2 0.541178 0.233247 0.577432 11.00000 -1.20000 AFIX 0 C041 1 0.743991 0.277526 0.901995 11.00000 0.09283 0.10507 = 0.06238 -0.00677 0.00590 0.02948 C042 1 0.472984 0.201774 0.537482 11.00000 0.07008 0.09357 = 0.06158 -0.00206 -0.00393 -0.00403 AFIX 43 H042 2 0.477481 0.224765 0.524812 11.00000 -1.20000 AFIX 0 O043 4 0.544522 0.166437 0.678841 11.00000 0.08822 0.10083 = 0.25728 0.05295 0.06277 0.00767 C044 1 0.437098 0.507306 0.624945 11.00000 0.05960 0.11146 = 0.07214 0.02403 0.02042 0.03256 AFIX 43 H044 2 0.411258 0.500929 0.616731 11.00000 -1.20000 AFIX 0 C045 1 0.690072 0.365067 0.587359 11.00000 0.06520 0.09647 = 0.06052 0.00376 0.02737 -0.00894 AFIX 43 H045 2 0.713249 0.379454 0.597953 11.00000 -1.20000 AFIX 0 C46 1 0.769225 0.309670 0.930631 11.00000 0.11491 0.11828 = 0.08564 -0.02717 -0.03348 0.03418 AFIX 137 H46A 2 0.760622 0.314558 0.951094 11.00000 -1.50000 H46B 2 0.767905 0.335097 0.916533 11.00000 -1.50000 H46C 2 0.795257 0.299876 0.942547 11.00000 -1.50000 AFIX 0 C047 1 0.566396 0.188182 0.533385 11.00000 0.09555 0.08994 = 0.04164 0.00448 0.01164 -0.00557 AFIX 43 H047 2 0.548620 0.207504 0.517151 11.00000 -1.20000 AFIX 0 C048 1 0.642973 0.381473 0.832172 11.00000 0.05063 0.06358 = 0.06125 0.00673 0.00838 0.00352 AFIX 23 H04C 2 0.636659 0.375459 0.854351 11.00000 -1.20000 H04D 2 0.619447 0.378775 0.807973 11.00000 -1.20000 AFIX 0 C049 1 0.625284 -0.062430 0.789820 11.00000 0.07584 0.08742 = 0.08073 0.00379 0.02692 0.00975 AFIX 43 H049 2 0.632588 -0.088336 0.784215 11.00000 -1.20000 AFIX 0 C04B 1 0.619517 0.330995 0.551572 11.00000 0.07079 0.09677 = 0.05948 0.00501 0.02752 0.00265 C04C 1 0.415883 0.352796 0.559464 11.00000 0.05281 0.10372 = 0.06644 0.00715 0.02257 -0.00344 AFIX 43 H04E 2 0.407554 0.333351 0.538909 11.00000 -1.20000 AFIX 0 C04D 1 0.680676 0.344538 0.552758 11.00000 0.08266 0.12021 = 0.06720 0.00320 0.04306 -0.00644 C04E 1 0.691608 0.434730 0.861670 11.00000 0.06356 0.07096 = 0.08126 0.01224 -0.00519 0.00419 AFIX 43 H04F 2 0.708937 0.413194 0.873313 11.00000 -1.20000 AFIX 0 C04F 1 0.757899 0.319916 0.724050 11.00000 0.04951 0.08491 = 0.09155 -0.00325 0.01747 -0.00218 C04G 1 0.440186 0.189259 0.523703 11.00000 0.07611 0.11446 = 0.08051 0.01902 -0.01194 -0.00524 C04H 1 0.501378 -0.107325 0.655542 11.00000 0.10219 0.05653 = 0.09042 0.00173 -0.00530 -0.00703 AFIX 43 H04H 2 0.478268 -0.121445 0.642396 11.00000 -1.20000 AFIX 0 C04I 1 0.462756 0.385594 0.450489 11.00000 0.07872 0.15614 = 0.06947 0.03492 0.00758 0.00139 C04J 1 0.799997 0.310799 0.735491 11.00000 0.05361 0.09354 = 0.11784 -0.00104 0.02343 -0.00265 C04L 1 0.774603 0.139044 0.821311 11.00000 0.04707 0.18227 = 0.06196 0.01432 0.01193 0.01647 C04N 1 0.486578 0.360274 0.489477 11.00000 0.06262 0.14705 = 0.06180 0.02803 -0.00030 0.00172 C04O 1 0.451270 0.436429 0.652051 11.00000 0.04809 0.10407 = 0.05981 0.01299 0.00829 0.01627 AFIX 23 H04G 2 0.472343 0.423724 0.674440 11.00000 -1.20000 H04I 2 0.430335 0.440249 0.659754 11.00000 -1.20000 AFIX 0 C04P 1 0.448226 0.546963 0.616711 11.00000 0.08061 0.12031 = 0.08698 0.02695 0.02312 0.04263 C04Q 1 0.583108 0.306528 0.535757 11.00000 0.05952 0.09725 = 0.04558 0.00615 0.01228 -0.00176 AFIX 23 H04J 2 0.579386 0.296104 0.509790 11.00000 -1.20000 H04K 2 0.587506 0.282499 0.552965 11.00000 -1.20000 AFIX 0 C04R 1 0.418662 0.011909 0.540932 11.00000 0.06988 0.08832 = 0.06209 -0.01522 0.00002 -0.00331 C04S 1 0.742856 0.139233 0.827852 11.00000 0.05375 0.15297 = 0.05081 0.01730 0.00687 0.01217 AFIX 43 H04S 2 0.743416 0.126701 0.850744 11.00000 -1.20000 AFIX 0 C45 1 0.668532 0.107679 0.963372 11.00000 0.09415 0.21792 = 0.07243 0.00498 0.01334 -0.04262 AFIX 3 H45A 2 0.680532 0.122269 0.988282 11.00000 -1.50000 H45B 2 0.665122 0.079029 0.968382 11.00000 -1.50000 H45C 2 0.643972 0.119959 0.947522 11.00000 -1.50000 AFIX 0 C04U 1 0.675005 0.506612 0.847416 11.00000 0.07058 0.07595 = 0.08250 0.00234 -0.02342 0.00144 AFIX 43 H04U 2 0.682729 0.534296 0.850166 11.00000 -1.20000 AFIX 0 C04W 1 0.522157 0.343704 0.496329 11.00000 0.06514 0.14122 = 0.06244 0.02068 0.01514 0.00165 AFIX 43 H04W 2 0.530198 0.345435 0.475960 11.00000 -1.20000 AFIX 0 C04X 1 0.588339 0.169311 0.519107 11.00000 0.12053 0.11171 = 0.05091 0.00455 0.02959 0.01418 C04Y 1 0.615009 0.141330 0.545215 11.00000 0.10372 0.09594 = 0.05320 -0.00130 0.02965 0.00524 AFIX 43 H04Y 2 0.630651 0.126766 0.536150 11.00000 -1.20000 AFIX 0 C050 1 0.703556 0.474260 0.871263 11.00000 0.07269 0.08235 = 0.10646 -0.00425 -0.02318 0.00254 C051 1 0.650166 0.482704 0.684891 11.00000 0.06206 0.09200 = 0.10245 0.01163 0.01589 0.00029 PART 1 AFIX 23 H05A 2 0.677425 0.477012 0.698951 21.00000 -1.20000 H05B 2 0.643577 0.504367 0.699109 21.00000 -1.20000 AFIX 23 PART 2 H05C 2 0.632693 0.505021 0.670856 -21.00000 -1.20000 H05D 2 0.666782 0.477729 0.671661 -21.00000 -1.20000 AFIX 0 PART 0 C054 1 0.629769 -0.054221 0.825586 11.00000 0.08587 0.09719 = 0.08672 0.02015 0.02393 0.01664 C055 1 0.418628 -0.029939 0.485337 11.00000 0.10676 0.11441 = 0.08306 -0.03441 -0.03075 0.01925 AFIX 137 H05E 2 0.440723 -0.014864 0.486803 11.00000 -1.50000 H05F 2 0.403753 -0.038924 0.458387 11.00000 -1.50000 H05G 2 0.426796 -0.053732 0.502578 11.00000 -1.50000 AFIX 0 C41 1 0.597414 0.666822 0.739281 11.00000 0.11619 0.07468 = 0.11509 0.00242 0.02998 -0.00601 C10 1 0.766940 0.243290 0.895160 11.00000 0.13790 0.14830 = 0.07235 -0.00649 -0.00199 0.07148 AFIX 137 H10A 2 0.776718 0.252468 0.876587 11.00000 -1.50000 H10B 2 0.750838 0.219411 0.884527 11.00000 -1.50000 H10C 2 0.787964 0.236063 0.919989 11.00000 -1.50000 AFIX 0 C059 1 0.739332 0.317680 0.555172 11.00000 0.10784 0.17699 = 0.10198 -0.02736 0.05032 -0.00768 AFIX 137 H05H 2 0.744125 0.321884 0.582556 11.00000 -1.50000 H05I 2 0.761596 0.325690 0.551394 11.00000 -1.50000 H05J 2 0.733814 0.288867 0.548413 11.00000 -1.50000 AFIX 0 C60 1 0.376656 0.033177 0.470951 11.00000 0.11505 0.11469 = 0.08046 0.00298 -0.02168 0.00685 AFIX 137 H60A 2 0.363508 0.050923 0.481924 11.00000 -1.50000 H60B 2 0.358698 0.022681 0.445595 11.00000 -1.50000 H60C 2 0.396317 0.048737 0.467490 11.00000 -1.50000 AFIX 0 C05B 1 0.548424 0.439968 0.556112 11.00000 0.10069 0.18244 = 0.08052 0.01319 0.02244 0.00336 AFIX 137 H05K 2 0.571767 0.427732 0.575198 11.00000 -1.50000 H05L 2 0.554461 0.462610 0.542872 11.00000 -1.50000 H05M 2 0.533863 0.419419 0.536803 11.00000 -1.50000 AFIX 0 C05C 1 0.485001 0.468609 0.551728 11.00000 0.11281 0.12890 = 0.05725 0.01578 -0.00202 0.03837 AFIX 137 H05N 2 0.470836 0.445278 0.536319 11.00000 -1.50000 H05O 2 0.484908 0.490540 0.534105 11.00000 -1.50000 H05P 2 0.473280 0.478285 0.568460 11.00000 -1.50000 AFIX 0 PART 1 C12 1 0.639737 0.676724 0.754682 31.00000 0.12876 0.07324 = 0.12442 0.00609 0.03474 -0.00535 AFIX 137 H12A 2 0.647047 0.676353 0.732915 31.00000 -1.50000 H12B 2 0.654377 0.656326 0.774127 31.00000 -1.50000 H12C 2 0.644640 0.703776 0.766777 31.00000 -1.50000 AFIX 0 PART 0 C05E 1 0.358978 -0.025856 0.496503 11.00000 0.06652 0.12713 = 0.10947 -0.04132 0.01853 -0.02085 AFIX 3 H05Q 2 0.366938 -0.050646 0.512383 11.00000 -1.50000 H05R 2 0.344278 -0.008746 0.506163 11.00000 -1.50000 H05S 2 0.343478 -0.033246 0.469203 11.00000 -1.50000 AFIX 0 C05G 1 0.483861 0.424949 0.449868 11.00000 0.10101 0.15872 = 0.07531 0.03908 -0.00243 -0.00629 AFIX 137 H05T 2 0.488913 0.440810 0.473539 11.00000 -1.50000 H05U 2 0.468396 0.441098 0.426799 11.00000 -1.50000 H05V 2 0.507696 0.417970 0.448870 11.00000 -1.50000 AFIX 0 C40 1 0.693392 0.107139 0.943631 11.00000 0.07005 0.16075 = 0.06587 0.00888 0.00575 -0.03657 C05J 1 0.394260 -0.001903 0.498393 11.00000 0.08115 0.10163 = 0.07290 -0.02047 -0.00731 -0.01110 C13 1 0.763818 0.452624 0.918517 11.00000 0.08131 0.13353 = 0.18241 0.01824 -0.03848 -0.00944 AFIX 3 H13A 2 0.749038 0.429904 0.921477 11.00000 -1.50000 H13B 2 0.784678 0.458684 0.943848 11.00000 -1.50000 H13C 2 0.773828 0.445204 0.899667 11.00000 -1.50000 AFIX 0 C20 1 0.726828 0.141580 0.960728 11.00000 0.09855 0.21340 = 0.09620 -0.00872 -0.01124 -0.02014 AFIX 3 H20A 2 0.716558 0.167020 0.965688 11.00000 -1.50000 H20B 2 0.737098 0.146500 0.941578 11.00000 -1.50000 H20C 2 0.746858 0.131670 0.985178 11.00000 -1.50000 AFIX 0 C05P 1 0.709300 0.340824 0.531681 11.00000 0.09520 0.15097 = 0.08499 -0.00123 0.05036 -0.01768 C7 1 0.420089 0.577685 0.594872 11.00000 0.10008 0.12969 = 0.11239 0.04752 0.02429 0.05327 PART 1 C14 1 0.579201 0.690160 0.700584 31.00000 0.13778 0.07925 = 0.12676 0.01072 0.02704 -0.00515 AFIX 137 H14A 2 0.585950 0.719035 0.705175 31.00000 -1.50000 H14B 2 0.551802 0.687289 0.689807 31.00000 -1.50000 H14C 2 0.588206 0.679077 0.682028 31.00000 -1.50000 AFIX 0 PART 0 C05W 1 0.717102 0.386569 0.524944 11.00000 0.13925 0.17869 = 0.11421 0.00752 0.06994 -0.04288 AFIX 137 H05W 2 0.693170 0.400502 0.510028 11.00000 -1.50000 H05X 2 0.732590 0.387585 0.510356 11.00000 -1.50000 H05Y 2 0.730398 0.400077 0.550258 11.00000 -1.50000 AFIX 0 C28 1 0.575508 0.212633 0.463765 11.00000 0.25581 0.15347 = 0.10649 0.00649 0.05714 0.02415 AFIX 137 H28A 2 0.555798 0.227268 0.467978 11.00000 -1.50000 H28B 2 0.569693 0.212800 0.435856 11.00000 -1.50000 H28C 2 0.599779 0.226013 0.478463 11.00000 -1.50000 AFIX 0 C05Y 1 0.525368 0.455747 0.577057 11.00000 0.09623 0.13132 = 0.07426 0.01462 0.01351 0.00439 AFIX 13 H05Z 2 0.538646 0.480601 0.591733 11.00000 -1.20000 AFIX 0 C060 1 0.771794 0.156644 0.608031 11.00000 0.11842 0.11612 = 0.10996 0.00586 0.06654 -0.00055 C42 1 0.717606 0.065212 0.953307 11.00000 0.13713 0.19502 = 0.11860 -0.00112 -0.01547 -0.01816 AFIX 3 H42A 2 0.744136 0.071832 0.969056 11.00000 -1.50000 H42B 2 0.715006 0.050822 0.929586 11.00000 -1.50000 H42C 2 0.708466 0.047812 0.968507 11.00000 -1.50000 AFIX 0 C56 1 0.379158 0.178743 0.462950 11.00000 0.13358 0.15503 = 0.11177 0.03802 -0.05000 -0.04003 AFIX 3 H56A 2 0.395468 0.157763 0.459940 11.00000 -1.50000 H56B 2 0.363268 0.190423 0.437350 11.00000 -1.50000 H56C 2 0.363228 0.166553 0.474230 11.00000 -1.50000 AFIX 0 C59 1 0.424609 0.396086 0.448328 11.00000 0.09950 0.17653 = 0.08525 0.04388 -0.01157 0.00100 AFIX 137 H59A 2 0.409624 0.371193 0.444134 11.00000 -1.50000 H59B 2 0.411834 0.414952 0.426589 11.00000 -1.50000 H59C 2 0.427535 0.408942 0.472854 11.00000 -1.50000 AFIX 0 C16 1 0.759030 0.519414 0.883265 11.00000 0.07104 0.11511 = 0.17800 0.01108 0.00433 -0.01126 AFIX 3 H16A 2 0.774690 0.505534 0.872605 11.00000 -1.50000 H16B 2 0.774790 0.537344 0.904705 11.00000 -1.50000 H16C 2 0.739780 0.535614 0.862675 11.00000 -1.50000 AFIX 0 C11 1 0.719784 0.255720 0.919689 11.00000 0.16250 0.15210 = 0.09205 -0.00181 -0.00018 0.05505 AFIX 137 H11A 2 0.735815 0.247583 0.946637 11.00000 -1.50000 H11B 2 0.708064 0.231503 0.904120 11.00000 -1.50000 H11C 2 0.700174 0.274292 0.919493 11.00000 -1.50000 AFIX 0 C06C 1 0.809436 0.130375 0.632898 11.00000 0.12890 0.14499 = 0.16008 0.01050 0.08930 0.00735 AFIX 137 H06A 2 0.814754 0.131173 0.660675 11.00000 -1.50000 H06B 2 0.830716 0.141995 0.629271 11.00000 -1.50000 H06C 2 0.805575 0.102089 0.623767 11.00000 -1.50000 AFIX 0 C38 1 0.812677 0.125572 0.850268 11.00000 0.07216 0.23100 = 0.09381 0.01622 0.00266 0.03684 C06E 1 0.805022 0.288985 0.702228 11.00000 0.08798 0.11580 = 0.10890 0.00003 0.04461 0.02163 AFIX 137 H06D 2 0.790313 0.263747 0.695735 11.00000 -1.50000 H06E 2 0.831671 0.282539 0.710459 11.00000 -1.50000 H06F 2 0.796300 0.306705 0.679197 11.00000 -1.50000 AFIX 0 C27 1 0.742506 0.487143 0.901526 11.00000 0.08653 0.09892 = 0.13951 0.00478 -0.03321 -0.00549 C06G 1 0.463394 0.357428 0.416560 11.00000 0.13245 0.19745 = 0.06597 0.04722 -0.01647 -0.00793 AFIX 137 H06G 2 0.488776 0.346471 0.424368 11.00000 -1.50000 H06H 2 0.456207 0.373535 0.392634 11.00000 -1.50000 H06I 2 0.445592 0.334919 0.411765 11.00000 -1.50000 AFIX 0 C37 1 0.577404 0.169989 0.477383 11.00000 0.18887 0.14042 = 0.08300 0.01439 0.03999 0.02728 C17 1 0.811891 0.109871 0.887886 11.00000 0.10061 0.29433 = 0.08980 0.04421 0.00466 0.07294 AFIX 3 H17A 2 0.800111 0.128291 0.899816 11.00000 -1.50000 H17B 2 0.797051 0.084811 0.879556 11.00000 -1.50000 H17C 2 0.837451 0.103221 0.907026 11.00000 -1.50000 AFIX 0 C50 1 0.417099 0.241245 0.471702 11.00000 0.17019 0.16611 = 0.16293 0.07850 -0.00915 -0.02554 AFIX 137 H50A 2 0.440288 0.233781 0.469519 11.00000 -1.50000 H50B 2 0.421781 0.265088 0.488726 11.00000 -1.50000 H50C 2 0.397468 0.247702 0.445722 11.00000 -1.50000 AFIX 0 C57 1 0.378176 0.233066 0.507423 11.00000 0.14085 0.15080 = 0.12982 0.02379 -0.03991 0.01606 AFIX 137 H57A 2 0.380891 0.219054 0.531370 11.00000 -1.50000 H57B 2 0.351714 0.232651 0.488492 11.00000 -1.50000 H57C 2 0.386624 0.261338 0.513555 11.00000 -1.50000 AFIX 0 PART 1 C15 1 0.584895 0.686323 0.768303 31.00000 0.11172 0.06172 = 0.13944 -0.00318 0.05524 0.00689 AFIX 137 H15A 2 0.604360 0.682300 0.794917 31.00000 -1.50000 H15B 2 0.561382 0.673689 0.765830 31.00000 -1.50000 H15C 2 0.580877 0.715544 0.762859 31.00000 -1.50000 AFIX 0 PART 0 C9 1 0.594801 0.147971 0.458170 11.00000 0.21989 0.16387 = 0.09137 -0.03276 0.07141 0.04049 AFIX 137 H9A 2 0.622161 0.150373 0.472589 11.00000 -1.50000 H9B 2 0.586957 0.158787 0.431698 11.00000 -1.50000 H9C 2 0.587527 0.119255 0.456702 11.00000 -1.50000 AFIX 0 C23 1 0.737661 0.509341 0.936018 11.00000 0.12931 0.12812 = 0.14920 -0.03498 -0.06345 0.00120 AFIX 137 H23A 2 0.714240 0.500331 0.936882 11.00000 -1.50000 H23B 2 0.736748 0.538849 0.931838 11.00000 -1.50000 H23C 2 0.758979 0.502662 0.960806 11.00000 -1.50000 AFIX 0 C49 1 0.537632 0.159636 0.452847 11.00000 0.22500 0.20524 = 0.09539 0.00333 0.01197 0.01577 AFIX 3 H49A 2 0.534902 0.131126 0.458847 11.00000 -1.50000 H49B 2 0.520752 0.176696 0.459567 11.00000 -1.50000 H49C 2 0.531162 0.162356 0.424907 11.00000 -1.50000 AFIX 0 C58 1 0.644045 -0.087773 0.855610 11.00000 0.13000 0.11698 = 0.12255 0.03845 0.02434 0.03702 C30 1 0.620110 -0.125602 0.849912 11.00000 0.18473 0.16883 = 0.16741 0.06189 0.04232 0.03642 AFIX 137 H30A 2 0.594129 -0.119666 0.831487 11.00000 -1.50000 H30B 2 0.620702 -0.133943 0.875060 11.00000 -1.50000 H30C 2 0.630036 -0.147635 0.839510 11.00000 -1.50000 AFIX 0 C8 1 0.679724 -0.109837 0.863402 11.00000 0.17071 0.16795 = 0.17806 0.02637 0.04905 0.05900 AFIX 3 H8A 2 0.674604 -0.122577 0.838202 11.00000 -1.50000 H8B 2 0.700244 -0.090137 0.869942 11.00000 -1.50000 H8C 2 0.686974 -0.130837 0.883732 11.00000 -1.50000 AFIX 0 C44 1 0.651093 -0.080178 0.897185 11.00000 0.21188 0.11994 = 0.13983 0.07769 0.03405 0.07625 AFIX 137 H44A 2 0.665958 -0.055251 0.906518 11.00000 -1.50000 H44B 2 0.664917 -0.103237 0.913377 11.00000 -1.50000 H44C 2 0.627019 -0.077074 0.898889 11.00000 -1.50000 AFIX 0 C21 1 0.784141 0.198583 0.609734 11.00000 0.17287 0.16349 = 0.17632 0.02090 0.12388 -0.00351 AFIX 137 H21A 2 0.762218 0.216235 0.596625 11.00000 -1.50000 H21B 2 0.800885 0.200867 0.596629 11.00000 -1.50000 H21C 2 0.797652 0.206945 0.637098 11.00000 -1.50000 AFIX 0 C29 1 0.690598 0.323112 0.493681 11.00000 0.12408 0.17389 = 0.10226 -0.04409 0.06110 -0.01942 AFIX 3 H29A 2 0.683988 0.295272 0.497721 11.00000 -1.50000 H29B 2 0.667738 0.337912 0.476871 11.00000 -1.50000 H29C 2 0.707918 0.322282 0.481181 11.00000 -1.50000 AFIX 0 PART 1 C19 1 0.387456 0.581269 0.597186 41.00000 0.09203 0.13069 = 0.11737 0.04545 0.04037 0.08365 AFIX 3 H19A 2 0.371676 0.601539 0.578296 41.00000 -1.50000 H19B 2 0.374436 0.554989 0.591816 41.00000 -1.50000 H19C 2 0.392486 0.590139 0.623696 41.00000 -1.50000 AFIX 0 C51 1 0.408263 0.562799 0.551961 41.00000 0.11898 0.14069 = 0.13316 0.04957 0.02052 0.05672 AFIX 137 H51A 2 0.427550 0.570711 0.543279 41.00000 -1.50000 H51B 2 0.384199 0.575265 0.534814 41.00000 -1.50000 H51C 2 0.405629 0.533093 0.550898 41.00000 -1.50000 AFIX 0 PART 2 C43 1 0.554380 0.675381 0.715920 -31.00000 0.12947 0.07033 = 0.13231 0.00167 0.04826 0.00321 AFIX 137 H43A 2 0.546199 0.694771 0.730451 -31.00000 -1.50000 H43B 2 0.540357 0.649868 0.712362 -31.00000 -1.50000 H43C 2 0.549626 0.686865 0.690314 -31.00000 -1.50000 AFIX 0 C39 1 0.619342 0.681250 0.717017 -31.00000 0.14216 0.06981 = 0.12904 0.00682 0.03034 -0.00317 AFIX 3 H39A 2 0.630612 0.706980 0.729747 -31.00000 -1.50000 H39B 2 0.639282 0.661980 0.719527 -31.00000 -1.50000 H39C 2 0.603322 0.686180 0.689297 -31.00000 -1.50000 AFIX 0 C33 1 0.611390 0.684116 0.780457 -31.00000 0.12059 0.05653 = 0.13590 -0.00213 0.03093 -0.00592 AFIX 137 H33A 2 0.637570 0.675860 0.795796 -31.00000 -1.50000 H33B 2 0.595761 0.673713 0.792904 -31.00000 -1.50000 H33C 2 0.609829 0.713904 0.779161 -31.00000 -1.50000 AFIX 0 PART 0 C34 1 0.838106 0.107577 0.835828 11.00000 0.06582 0.25658 = 0.09161 0.03091 0.01041 0.05380 AFIX 137 H34A 2 0.824723 0.103194 0.807576 11.00000 -1.50000 H34B 2 0.847349 0.081439 0.848908 11.00000 -1.50000 H34C 2 0.859409 0.125950 0.841253 11.00000 -1.50000 AFIX 0 PART 1 C54 1 0.433392 0.616129 0.591652 41.00000 0.10711 0.12712 = 0.13096 0.03267 0.01397 0.07947 AFIX 3 H54A 2 0.449012 0.628649 0.616922 41.00000 -1.50000 H54B 2 0.448482 0.611919 0.576942 41.00000 -1.50000 H54C 2 0.412142 0.634069 0.576812 41.00000 -1.50000 AFIX 0 PART 0 C69 1 0.759742 0.131323 0.571384 11.00000 0.15306 0.16119 = 0.12269 -0.02436 0.08313 -0.02340 AFIX 137 H69A 2 0.751239 0.104555 0.575840 11.00000 -1.50000 H69B 2 0.781047 0.127905 0.564612 11.00000 -1.50000 H69C 2 0.739114 0.145066 0.549901 11.00000 -1.50000 AFIX 0 PART 1 O2 4 0.661115 0.065678 0.759452 61.00000 0.06172 0.11770 = 0.08429 0.00554 0.02114 -0.00910 PART 2 C53 1 0.379334 0.560902 0.578158 -41.00000 0.10426 0.12612 = 0.12218 0.05160 0.02559 0.06582 AFIX 137 H53A 2 0.373989 0.545913 0.553950 -41.00000 -1.50000 H53B 2 0.361611 0.583598 0.572673 -41.00000 -1.50000 H53C 2 0.376654 0.542591 0.597291 -41.00000 -1.50000 AFIX 0 C52 1 0.418726 0.607063 0.619221 -41.00000 0.11320 0.12828 = 0.12912 0.03338 0.03243 0.07201 AFIX 137 H52A 2 0.404193 0.630243 0.603873 -41.00000 -1.50000 H52B 2 0.444327 0.615975 0.636213 -41.00000 -1.50000 H52C 2 0.406669 0.596296 0.635252 -41.00000 -1.50000 AFIX 0 C26 1 0.422466 0.594649 0.563182 -41.00000 0.11072 0.13881 = 0.12473 0.05351 0.01140 0.06598 AFIX 3 H26A 2 0.447005 0.607419 0.569942 -41.00000 -1.50000 H26B 2 0.419656 0.571059 0.546282 -41.00000 -1.50000 H26C 2 0.402465 0.614379 0.549422 -41.00000 -1.50000 AFIX 0 SAME 0.01 0.04 C04 C48 C24 > C32 PART 0 C04 1 0.534215 -0.129774 0.674784 11.00000 0.11907 0.06311 = 0.10251 -0.01078 0.00127 0.01242 C48 1 0.533762 -0.175266 0.675753 11.00000 0.15011 0.07785 = 0.13672 -0.00606 -0.00627 0.00645 PART 1 C25 1 0.552912 -0.194644 0.655420 51.00000 0.16459 0.08093 = 0.16226 -0.01724 -0.00350 0.02404 AFIX 137 H25A 2 0.548306 -0.179371 0.631538 51.00000 -1.50000 H25B 2 0.543553 -0.222539 0.648571 51.00000 -1.50000 H25C 2 0.579978 -0.195276 0.672243 51.00000 -1.50000 AFIX 0 C18 1 0.496239 -0.192422 0.658811 51.00000 0.15540 0.07646 = 0.15075 0.00961 -0.02165 0.01043 AFIX 137 H18A 2 0.484449 -0.188432 0.676781 51.00000 -1.50000 H18B 2 0.497709 -0.221612 0.654247 51.00000 -1.50000 H18C 2 0.481170 -0.178830 0.633941 51.00000 -1.50000 AFIX 0 C62 1 0.551510 -0.191930 0.714986 51.00000 0.16404 0.08516 = 0.16398 -0.00561 -0.02917 0.00307 AFIX 137 H62A 2 0.572687 -0.209267 0.717368 51.00000 -1.50000 H62B 2 0.533155 -0.208147 0.720133 51.00000 -1.50000 H62C 2 0.560673 -0.169629 0.733949 51.00000 -1.50000 AFIX 0 PART 2 C24 1 0.568694 -0.196569 0.690965 -51.00000 0.15479 0.07773 = 0.14982 -0.01046 -0.01109 0.01605 AFIX 3 H24A 2 0.582354 -0.188909 0.675495 -51.00000 -1.50000 H24B 2 0.582624 -0.187109 0.717915 -51.00000 -1.50000 H24C 2 0.566104 -0.226269 0.690795 -51.00000 -1.50000 AFIX 0 C6 1 10.516540 -0.191908 10.699690 -51.00000 0.16189 0.08751 = 0.15879 -0.00545 -0.01796 0.00257 AFIX 3 H6A 2 0.534380 -0.210778 0.718600 -51.00000 -1.50000 H6B 2 0.493740 -0.206728 0.682800 -51.00000 -1.50000 H6C 2 0.510000 -0.170368 0.713660 -51.00000 -1.50000 AFIX 0 C32 1 0.513611 -0.196622 0.639349 -51.00000 0.15661 0.07907 = 0.14916 -0.00805 -0.01156 0.01249 AFIX 3 H32A 2 0.505081 -0.223452 0.643579 -51.00000 -1.50000 H32B 2 0.530821 -0.199902 0.626909 -51.00000 -1.50000 H32C 2 0.491851 -0.180352 0.622389 -51.00000 -1.50000 AFIX 0 PART 0 C47 1 0.405291 0.208524 0.487664 11.00000 0.10336 0.13365 = 0.10370 0.04417 -0.02982 -0.02420 C35 1 0.348383 0.376726 0.532768 11.00000 0.06524 0.15240 = 0.07765 0.01339 -0.00165 0.00485 C36 1 0.820416 0.352467 0.747700 11.00000 0.06632 0.12531 = 0.16665 0.02198 0.01625 -0.02035 AFIX 137 H36A 2 0.809570 0.371718 0.725929 11.00000 -1.50000 H36B 2 0.847245 0.348862 0.754496 11.00000 -1.50000 H36C 2 0.817313 0.363103 0.770377 11.00000 -1.50000 AFIX 0 PART 1 C31 1 10.325130 10.409060 10.540830 71.00000 0.06091 0.16648 = 0.06773 0.01238 -0.01043 0.00172 AFIX 3 H31A 2 0.336680 0.415610 0.568770 71.00000 -1.50000 H31B 2 0.299570 0.398800 0.533390 71.00000 -1.50000 H31C 2 0.324130 0.433630 0.525710 71.00000 -1.50000 AFIX 0 C61 1 0.330835 0.335870 0.536195 71.00000 0.06120 0.14554 = 0.08472 0.00521 0.01045 0.00260 AFIX 3 H61A 2 0.325015 0.336760 0.558955 71.00000 -1.50000 H61B 2 0.349285 0.314340 0.539825 71.00000 -1.50000 H61C 2 0.307805 0.330250 0.512655 71.00000 -1.50000 AFIX 0 C22 1 10.342330 10.380700 10.491381 71.00000 0.05838 0.15304 = 0.06782 0.02700 0.00114 0.01475 AFIX 137 H22A 2 0.360465 0.400157 0.489618 71.00000 -1.50000 H22B 2 0.316718 0.390453 0.475601 71.00000 -1.50000 H22C 2 0.345812 0.354112 0.481608 71.00000 -1.50000 AFIX 0 PART 0 C63 1 0.840292 0.167281 0.863708 11.00000 0.14199 0.24065 = 0.14697 -0.01000 -0.01971 -0.00394 AFIX 3 H63A 2 0.842462 0.177161 0.840288 11.00000 -1.50000 H63B 2 0.828922 0.188461 0.873488 11.00000 -1.50000 H63C 2 0.865342 0.160541 0.883898 11.00000 -1.50000 AFIX 0 PART 1 C5 1 0.685650 0.030036 0.760473 61.00000 0.09439 0.15149 = 0.12719 0.00429 0.00573 -0.01596 AFIX 13 H5 2 0.707721 0.045620 0.760967 61.00000 -1.20000 AFIX 0 C1 1 0.674605 0.009077 0.721870 61.00000 0.14201 0.18745 = 0.20892 -0.02614 0.00835 -0.02010 AFIX 3 H1A 2 0.648335 0.005057 0.703260 61.00000 -1.50000 H1B 2 0.684315 0.033947 0.715140 61.00000 -1.50000 H1C 2 0.689635 -0.014293 0.720750 61.00000 -1.50000 AFIX 0 C3 1 0.706374 0.002603 0.794727 61.00000 0.10823 0.20198 = 0.18236 0.02798 -0.02997 -0.03735 AFIX 3 H3A 2 0.695024 0.001363 0.813307 61.00000 -1.50000 H3B 2 0.732404 0.012163 0.808188 61.00000 -1.50000 H3C 2 0.706084 -0.024577 0.783888 61.00000 -1.50000 AFIX 0 PART 3 O1A 4 0.539306 0.082172 0.599961 -61.00000 0.10721 0.11950 = 0.08870 -0.00478 0.04981 0.00708 C2A 1 0.532543 0.050045 0.569990 -61.00000 0.11589 0.11930 = 0.10146 -0.01086 0.04568 0.00887 AFIX 13 H2A 2 0.557219 0.048719 0.568245 -61.00000 -1.20000 AFIX 0 C1A 1 0.509571 0.076675 0.536035 -61.00000 0.09917 0.09854 = 0.10676 -0.01084 0.05121 0.00057 AFIX 137 H1AA 2 0.496837 0.059823 0.512682 -61.00000 -1.50000 H1AB 2 0.526056 0.096280 0.531414 -61.00000 -1.50000 H1AC 2 0.490783 0.091351 0.541786 -61.00000 -1.50000 AFIX 0 C3A 1 0.525648 0.006523 0.576410 -61.00000 0.09591 0.11074 = 0.09048 -0.00292 0.04381 -0.00570 AFIX 3 H3AA 2 0.548608 0.001523 0.600220 -61.00000 -1.50000 H3AB 2 0.524878 -0.011957 0.555740 -61.00000 -1.50000 H3AC 2 0.503618 0.001753 0.581700 -61.00000 -1.50000 AFIX 0 PART 2 C61A 1 0.323983 0.385863 0.552947 -71.00000 0.05784 0.16432 = 0.07408 0.01383 -0.00769 0.00143 AFIX 3 H61D 2 0.334003 0.370803 0.577668 -71.00000 -1.50000 H61E 2 0.299053 0.375243 0.535847 -71.00000 -1.50000 H61F 2 0.321943 0.414813 0.558098 -71.00000 -1.50000 AFIX 0 C31A 1 0.342844 0.428021 0.505319 -71.00000 0.07320 0.16765 = 0.07673 0.02707 -0.01331 0.00680 AFIX 3 H31D 2 0.318124 0.426511 0.483019 -71.00000 -1.50000 H31E 2 0.362094 0.433641 0.495929 -71.00000 -1.50000 H31F 2 0.342774 0.449891 0.522928 -71.00000 -1.50000 AFIX 0 C22A 1 0.337929 0.353855 0.498328 -71.00000 0.05912 0.15164 = 0.07943 0.01161 0.01444 0.01024 AFIX 3 H22D 2 0.361129 0.347005 0.495878 -71.00000 -1.50000 H22E 2 0.320719 0.368125 0.474719 -71.00000 -1.50000 H22F 2 0.325989 0.328825 0.501578 -71.00000 -1.50000 AFIX 0 HKLF 5 REM 20220426_3_0m_4_a.res in C2/c REM R1 = 0.1388 for 25585 Fo > 4sig(Fo) and 0.1732 for all 42512 data REM 2318 parameters refined using 1936 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.210, deepest hole -0.893, 1-sigma level 0.133 Q1 1 0.7705 0.3776 0.8314 11.00000 0.05 1.21 Q2 1 0.4915 0.5920 0.7194 11.00000 0.05 1.09 Q3 1 0.6897 0.5687 0.7715 11.00000 0.05 1.03 Q4 1 0.6667 0.0229 0.6829 11.00000 0.05 1.02 Q5 1 0.6383 0.0569 0.7246 11.00000 0.05 0.92 Q6 1 0.6013 0.2614 0.7911 11.00000 0.05 0.89 Q7 1 0.3892 0.1963 0.6307 11.00000 0.05 0.87 Q8 1 0.5925 0.0925 0.7295 11.00000 0.05 0.75 Q9 1 0.6718 0.2322 0.5881 11.00000 0.05 0.74 Q10 1 0.3954 0.2905 0.6201 11.00000 0.05 0.70 Q11 1 0.5695 0.1257 0.7409 11.00000 0.05 0.65 Q12 1 0.3868 0.5023 0.4914 11.00000 0.05 0.65 Q13 1 0.6287 0.3883 0.7152 11.00000 0.05 0.64 Q14 1 0.6020 0.1802 0.4879 11.00000 0.05 0.64 Q15 1 0.7360 -0.0374 0.8093 11.00000 0.05 0.64 Q16 1 0.5280 -0.0947 0.7691 11.00000 0.05 0.62 Q17 1 0.4837 0.2263 0.6454 11.00000 0.05 0.62 Q18 1 0.5964 -0.0983 0.6198 11.00000 0.05 0.60 Q19 1 0.5168 0.3096 0.6899 11.00000 0.05 0.60 Q20 1 0.7011 0.0223 0.8217 11.00000 0.05 0.59 ; _shelx_res_checksum 46827 _shelx_fab_file ; -45 1 12 7.0691 0.0998 -45 1 13 5.4270 0.8990 -45 1 14 -5.0201 -0.4528 -45 1 15 -5.2315 -0.4175 -45 1 16 8.4958 0.4690 -45 1 17 -5.6796 0.5280 -45 1 18 1.1457 -0.4566 -45 1 19 5.1848 -0.2266 -45 1 20 -1.2886 -0.3907 -45 1 21 2.3971 0.1095 -45 1 22 -1.3969 1.4902 -45 1 23 -4.6078 -0.1240 -45 1 24 -1.0067 -1.4540 -45 1 25 -6.2248 0.2343 -45 3 13 12.1024 0.0226 -45 3 14 -1.8767 0.3124 -45 3 15 -10.4194 0.7886 -45 3 16 -0.4447 0.1275 -45 3 17 3.1173 -0.8856 -45 3 18 2.3936 0.1409 -45 3 19 -6.2841 -0.1893 -45 3 20 3.2395 -0.1589 -45 3 21 -2.3636 0.7502 -45 3 22 -3.6404 -0.5096 -45 3 23 2.1452 -0.2018 -45 3 24 -0.6236 0.7619 -45 5 15 -2.7305 -0.0425 -45 5 16 -3.9257 -0.3930 -45 5 17 3.3067 -0.4148 -45 5 18 -6.2129 0.0704 -45 5 19 -9.6016 0.8055 -45 5 20 4.6143 0.1246 -45 5 21 9.5723 -0.5655 -45 5 22 -9.1783 0.4082 -44 0 8 16.7023 0.7738 -44 0 10 -14.2603 0.3284 -44 0 12 12.6540 -1.5962 -44 0 14 -26.4554 2.4022 -44 0 16 -1.0994 -2.1549 -44 0 18 -14.2842 0.8137 -44 0 20 -3.8198 0.2935 -44 0 22 2.0836 0.0522 -44 0 24 4.0075 -0.7511 -44 0 26 9.8300 0.6892 -44 0 28 6.4419 -0.1438 -44 2 8 12.3661 0.0387 -44 2 9 15.7499 0.7491 -44 2 10 6.1059 0.1664 -44 2 11 -9.2458 0.1977 -44 2 12 -1.1706 -0.0117 -44 2 13 -7.8628 -0.1811 -44 2 14 3.4840 -0.4714 -44 2 15 0.3191 -0.3541 -44 2 16 8.8794 0.2661 -44 2 17 -4.6121 0.1593 -44 2 18 -3.4701 -0.0875 -44 2 19 9.8791 0.2870 -44 2 20 -3.9332 0.0338 -44 2 21 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-6.3191 -0.0178 34 14 4 -2.0952 -0.1492 34 14 5 5.5346 0.0735 34 14 6 11.5601 0.4203 34 14 7 -12.5005 0.4386 34 14 8 -12.0142 -1.1019 34 16 0 -0.4242 0.0742 34 16 1 -2.7374 -0.1606 34 16 2 -8.3141 0.1388 34 16 3 10.7281 0.2884 34 16 4 -0.4724 -0.6493 34 16 5 -4.5948 -0.1214 34 16 6 -9.2344 0.1749 34 18 0 -1.9907 0.0407 34 18 1 -1.2598 -0.4501 34 18 2 0.0695 0.0271 34 18 3 -6.2995 -0.3517 34 18 4 -0.5165 0.0885 34 20 0 -8.7415 0.0412 34 20 1 10.4450 -0.2317 34 20 2 5.9880 0.0164 35 1 0 0.8118 1.0772 35 1 1 -12.3323 0.1854 35 1 2 -17.9335 -0.9760 35 1 3 -15.2734 0.8428 35 1 4 -6.1797 0.0057 35 1 5 3.7891 -0.1524 35 1 6 -0.5846 1.5408 35 1 7 8.9714 -0.3575 35 1 8 -14.0725 -1.1438 35 1 9 1.4769 -0.2196 35 1 10 5.2728 0.7873 35 1 11 8.9606 0.2042 35 3 0 7.4737 -0.8054 35 3 1 10.6334 -0.8536 35 3 2 9.6506 0.3538 35 3 3 4.6441 1.0714 35 3 4 -5.0998 0.1945 35 3 5 5.8723 -0.3400 35 3 6 -11.0165 -0.3175 35 3 7 -2.7448 0.0756 35 3 8 8.1911 -0.1608 35 3 9 -0.6063 -0.0134 35 3 10 -3.5158 -0.7520 35 3 11 6.4196 0.1284 35 5 0 -6.6364 0.4647 35 5 1 -12.7055 -0.2105 35 5 2 9.4584 0.4237 35 5 3 -18.6678 0.1824 35 5 4 7.3309 -0.9459 35 5 5 -16.5876 0.2032 35 5 6 5.8475 0.6595 35 5 7 -0.2520 -0.5088 35 5 8 8.6256 0.2731 35 5 9 3.3440 -0.3392 35 5 10 -7.7270 0.0193 35 7 0 -6.6809 -0.4103 35 7 1 -4.3275 0.6325 35 7 2 8.2102 0.4736 35 7 3 13.1830 -0.3111 35 7 4 -14.3995 0.2466 35 7 5 -0.7255 0.1249 35 7 6 2.0603 -0.1397 35 7 7 -9.6267 -0.5683 35 7 8 -9.9855 0.3878 35 7 9 -5.1479 -0.5752 35 7 10 -1.5167 0.6041 35 9 0 -7.9295 0.8148 35 9 1 -22.2674 0.0192 35 9 2 8.5541 -0.0102 35 9 3 7.6083 0.3441 35 9 4 7.2607 -0.2036 35 9 5 -9.0066 0.3870 35 9 6 8.6413 -0.3943 35 9 7 -0.0586 -0.2778 35 9 8 6.6267 0.1940 35 9 9 -7.7370 0.2756 35 11 0 -0.1150 -0.5970 35 11 1 26.5099 0.3802 35 11 2 10.3383 0.3387 35 11 3 0.7720 -0.2415 35 11 4 -14.9481 0.0130 35 11 5 10.9705 0.3309 35 11 6 -2.6954 -0.0148 35 11 7 -11.7341 0.3036 35 11 8 -7.8569 0.6530 35 13 0 3.7350 0.5786 35 13 1 -28.8954 0.0545 35 13 2 5.9443 -0.5568 35 13 3 0.5700 0.0494 35 13 4 -7.7671 0.4704 35 13 5 -15.6467 -0.3284 35 13 6 2.4098 -0.0764 35 13 7 2.6753 0.7749 35 15 0 2.4382 0.2271 35 15 1 -1.5369 -0.3885 35 15 2 0.3777 0.1047 35 15 3 0.7945 1.0790 35 15 4 -5.9127 -0.4049 35 15 5 9.6809 0.7360 35 17 0 2.3376 -0.1868 35 17 1 10.1844 0.1087 35 17 2 -7.5400 -0.0534 35 17 3 -25.4953 -0.3294 35 17 4 6.9013 -0.0604 35 19 0 8.7525 0.2887 35 19 1 -13.9482 0.1601 36 0 0 18.0139 -1.0757 36 0 2 -0.5281 1.4587 36 0 4 -7.6864 -1.6224 36 0 6 13.6713 0.0871 36 0 8 -5.9129 1.7428 36 2 0 4.3569 0.6345 36 2 1 0.5419 -0.5652 36 2 2 -13.5006 0.2042 36 2 3 2.2628 -1.1690 36 2 4 7.1777 0.6193 36 2 5 -14.8091 0.9224 36 2 6 -21.4193 1.0031 36 2 7 5.3328 -1.1931 36 2 8 -3.3888 -0.6949 36 2 9 0.8075 1.1073 36 4 0 -16.2954 0.2155 36 4 1 -0.9590 0.3421 36 4 2 2.0140 0.3922 36 4 3 6.4175 -0.1376 36 4 4 -6.7973 -0.5472 36 4 5 2.8481 0.1559 36 4 6 10.7805 0.4650 36 4 7 6.1869 0.1025 36 4 8 -7.3356 1.0930 36 4 9 1.6986 0.3125 36 6 0 10.9776 0.0582 36 6 1 14.2004 -0.0638 36 6 2 -5.5384 -0.4136 36 6 3 -6.3838 -0.0154 36 6 4 -4.9619 0.7321 36 6 5 -6.8156 -0.3494 36 6 6 -12.8446 -0.0033 36 6 7 -8.4554 0.8144 36 6 8 6.6801 0.9006 36 8 0 11.2977 0.6362 36 8 1 -4.4796 0.1289 36 8 2 15.0198 -0.3458 36 8 3 6.9104 -0.0398 36 8 4 5.0566 0.2264 36 8 5 14.4423 -0.5338 36 8 6 -2.7853 1.0012 36 8 7 -7.2374 0.6241 36 8 8 -2.1422 -1.2283 36 10 0 -6.4966 -0.4951 36 10 1 -8.7765 -0.6578 36 10 2 -5.8676 0.3719 36 10 3 -13.2708 0.1835 36 10 4 -5.4977 0.1501 36 10 5 -12.9265 -0.0155 36 10 6 -0.7397 0.1502 36 10 7 -13.1247 -0.7192 36 12 0 0.7861 0.3512 36 12 1 4.0031 0.6129 36 12 2 5.6249 -0.0920 36 12 3 0.9803 0.1645 36 12 4 -1.9703 0.5970 36 12 5 -1.0946 -0.4755 36 12 6 4.6652 0.7456 36 14 0 -19.9595 0.0368 36 14 1 0.7964 -0.5236 36 14 2 5.9349 -0.1469 36 14 3 5.6386 0.3062 36 14 4 0.0470 -0.1449 36 16 0 6.1358 -0.0975 36 16 1 0.4310 0.6315 36 16 2 -2.6565 0.1760 36 16 3 -0.2655 -0.5326 36 18 0 2.3994 0.0340 36 18 1 2.2110 0.8516 37 1 0 -8.8309 1.2226 37 1 1 8.9849 2.2000 37 1 2 -3.5208 -1.1118 37 1 3 -8.0660 -0.4430 37 1 4 -4.9737 0.6917 37 1 5 1.1851 0.5772 37 1 6 13.4596 1.3650 37 1 7 7.9562 -0.7186 37 1 8 -5.9878 -1.5080 37 3 0 1.4968 -0.5244 37 3 1 17.6619 -0.3645 37 3 2 -13.2813 0.9876 37 3 3 1.1144 0.3691 37 3 4 3.2918 -0.0133 37 3 5 2.0113 0.7399 37 3 6 -0.8906 -0.6331 37 3 7 -0.3444 -0.0774 37 5 0 6.8699 0.6156 37 5 1 -8.3541 -0.1916 37 5 2 -5.2418 -0.0760 37 5 3 -4.4048 0.1817 37 5 4 4.3295 -0.3391 37 5 5 14.0231 -0.4214 37 5 6 -15.7958 0.1298 37 5 7 7.3762 0.7952 37 7 0 4.2490 -0.1103 37 7 1 1.5573 -0.1619 37 7 2 -0.9205 0.3532 37 7 3 -3.2849 0.0424 37 7 4 3.9561 0.4794 37 7 5 -10.0917 -0.9794 37 7 6 13.5401 -0.3338 37 7 7 6.3534 0.9810 37 9 0 -6.9179 0.5466 37 9 1 -5.0938 -0.5612 37 9 2 -1.9950 -0.3791 37 9 3 -5.3688 0.3551 37 9 4 3.3374 -0.3707 37 9 5 0.6529 -0.4142 37 9 6 -9.5239 0.9156 37 11 0 5.4023 -0.3521 37 11 1 23.0528 -0.3509 37 11 2 6.9041 0.3097 37 11 3 -13.2388 -0.4617 37 11 4 -13.1897 -0.4515 37 11 5 7.0018 0.2722 37 13 0 1.0596 0.3971 37 13 1 -4.1711 0.3253 37 13 2 -8.6691 -0.0418 37 13 3 3.4934 -0.8732 37 15 0 14.4479 -0.4536 37 15 1 -14.8940 -0.0347 37 15 2 -11.0062 0.5411 37 17 0 -2.5975 0.5429 38 0 0 -0.3815 2.2420 38 0 2 8.9711 -1.7432 38 0 4 -20.2493 -0.8663 38 0 6 0.2803 1.5381 38 2 0 1.0783 -0.5912 38 2 1 -5.1695 -1.9368 38 2 2 -11.2551 0.9432 38 2 3 0.2715 1.0169 38 2 4 20.3451 0.0132 38 2 5 5.0467 0.6764 38 2 6 1.2306 -0.5024 38 4 0 -14.7842 0.5006 38 4 1 -3.4510 0.7916 38 4 2 23.6200 0.0247 38 4 3 0.2207 -0.5830 38 4 4 -8.1540 -0.0892 38 4 5 -0.4943 -0.0538 38 4 6 11.4028 -0.3719 38 6 0 -2.5178 -0.4490 38 6 1 23.8485 0.1752 38 6 2 -3.2179 -0.3840 38 6 3 -1.2869 0.4761 38 6 4 9.0831 -0.1888 38 6 5 0.1783 0.2711 38 8 0 -13.6471 0.2009 38 8 1 -13.6080 0.2607 38 8 2 -6.1064 -0.3992 38 8 3 -8.6831 0.0750 38 8 4 -5.5078 0.0093 38 10 0 8.7560 -0.1061 38 10 1 -6.7972 -0.3659 38 10 2 2.7746 0.5052 38 10 3 1.4736 0.3799 38 12 0 -0.1576 -0.4581 38 12 1 -13.7361 0.1375 38 12 2 -6.7179 0.3586 38 14 0 8.1236 0.1454 38 14 1 -3.6496 0.4161 39 1 0 7.1588 2.0820 39 1 1 11.9074 -0.7568 39 1 2 16.6430 -1.6012 39 1 3 1.1744 -1.1332 39 1 4 3.3042 0.9318 39 3 0 4.1451 -1.0501 39 3 1 9.4211 -0.0564 39 3 2 0.3960 0.2074 39 3 3 8.7727 -0.0360 39 3 4 2.7637 0.0535 39 5 0 -9.4349 0.0375 39 5 1 -6.0529 0.7178 39 5 2 8.8101 -0.4229 39 5 3 -7.0240 -0.0384 39 5 4 -1.9253 -0.7149 39 7 0 0.6378 -0.1742 39 7 1 -2.9561 0.2887 39 7 2 6.0005 0.1024 39 7 3 21.9946 -0.5453 39 9 0 6.3597 0.0226 39 9 1 -1.7102 -0.0750 39 9 2 6.4540 0.3070 39 11 0 -10.3769 -0.7593 39 11 1 -0.6570 0.7778 40 0 0 12.3481 0.9458 40 0 2 1.2477 -2.8189 40 2 0 13.1729 -0.3824 40 2 1 -1.9920 -1.6560 40 2 2 -7.1177 0.5862 40 4 0 5.8394 0.3183 40 4 1 -7.7275 0.1242 40 4 2 13.8001 0.8113 40 6 0 10.0276 0.6331 40 6 1 7.5878 -1.1777 40 8 0 -2.0713 0.0343 41 1 0 2.0366 1.1599 41 3 0 5.5842 -0.8001 0 0 0 0.0 0.0 ; _shelx_fab_checksum 42205 _olex2_submission_special_instructions 'No special instructions were received' loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.636(2) 2 0.364(2) ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-1-HAma _database_code_depnum_ccdc_archive 'CCDC 2240528' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2023-08-09 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; # start Validation Reply Form _vrf_PLAT220_Ti16L4-1-HAma ; PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 6.1 Ratio RESPONSE: This error is due to the presence of many disordered isopropyl groups and solvent molecules in the structure. ; _vrf_PLAT416_Ti16L4-1-HAma ; PROBLEM: Short Intra D-H..H-D H05C ..H4 . 1.88 Ang. RESPONSE: Two free water molecules are close together. ; _vrf_PLAT420_Ti16L4-1-HAma ; PROBLEM: D-H Bond Without Acceptor O1 --H1D . Please Check . RESPONSE: Free water molecules cannot find hydrogen receptors. ; # end Validation Reply Form _audit_creation_date 2023-03-30 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C376 H448 N8 Na4 O84 Ti16, 78[H2O]' _chemical_formula_sum 'C376 H454 N8 Na4 O84 Ti16' _chemical_formula_weight 7287.81 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.1104 0.0938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 39.187(3) _cell_length_b 33.088(2) _cell_length_c 37.420(3) _cell_angle_alpha 90 _cell_angle_beta 115.189(3) _cell_angle_gamma 90 _cell_volume 43905(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9863 _cell_measurement_temperature 150 _cell_measurement_theta_max 50.75 _cell_measurement_theta_min 3.13 _shelx_estimated_absorpt_T_max 0.590 _shelx_estimated_absorpt_T_min 0.440 _exptl_absorpt_coefficient_mu 1.964 _exptl_absorpt_correction_T_max 0.6937 _exptl_absorpt_correction_T_min 0.4972 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1665 before and 0.1191 after correction. The Ratio of minimum to maximum transmission is 0.7167. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.103 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 15336 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1539 _diffrn_reflns_av_unetI/netI 0.1396 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 46 _diffrn_reflns_limit_h_min -44 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_number 192150 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 52.340 _diffrn_reflns_theta_max 52.340 _diffrn_reflns_theta_min 3.049 _diffrn_ambient_temperature 150 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 5.6 _diffrn_detector_type 'Bruker SMART CCD 6000 area detector' _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 2.85 _diffrn_source_power 0.199101 _diffrn_source_target Mo _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 69.86 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 24858 _reflns_number_total 37451 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 1.621 _refine_diff_density_min -0.872 _refine_diff_density_rms 0.111 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.205 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2445 _refine_ls_number_reflns 37451 _refine_ls_number_restraints 388 _refine_ls_R_factor_all 0.1470 _refine_ls_R_factor_gt 0.1148 _refine_ls_restrained_S_all 1.220 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3252 _refine_ls_wR_factor_ref 0.3510 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups, All N(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Restrained distances C129-C115 1.45 with sigma of 0.01 H13F-H86 2 with sigma of 0.01 C49-C47 1.45 with sigma of 0.01 C124-C136 1.55 with sigma of 0.01 C116-C129 1.45 with sigma of 0.01 C49-C50 1.55 with sigma of 0.01 C132-C133 2.2 with sigma of 0.01 C52-C49 1.45 with sigma of 0.01 C50-C48 2.2 with sigma of 0.01 C132-C131 2.5 with sigma of 0.01 C145-C123 1.45 with sigma of 0.01 C145-O17 1.45 with sigma of 0.01 C141-N5 1.45 with sigma of 0.01 N2-C33 1.45 with sigma of 0.01 C1-C2 1.45 with sigma of 0.01 N4-C123 1.45 with sigma of 0.01 3. Uiso/Uaniso restraints and constraints C123 \\sim N4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C109 \\sim C133: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C123 \\sim C145: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O17 \\sim C145: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C141 \\sim N5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C134 \\sim C122 \\sim C135 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N4 \\sim C123 \\sim C145: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.002 within 2A C33 \\sim N2 \\sim N3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C145 \\sim C123 \\sim N4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C79) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Others Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C78)=Sof(H78A)=Sof(H78B)= Sof(H78C)=1-FVAR(1) Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)= FVAR(1) Sof(C110)=Sof(H11M)=Sof(H11N)=Sof(H11O)=Sof(C120)=Sof(H12Q)=Sof(H12R)= Sof(H12S)=1-FVAR(2) Sof(C118)=Sof(H11J)=Sof(H11K)=Sof(H11L)=Sof(C138)=Sof(H13R)=Sof(H13S)= Sof(H13T)=FVAR(2) Sof(C115)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C125)=Sof(H12K)=Sof(H12L)= Sof(H12M)=Sof(C128)=Sof(H12N)=Sof(H12O)=Sof(H12P)=1-FVAR(3) Sof(C116)=Sof(H11S)=Sof(H11T)=Sof(H11U)=Sof(C126)=Sof(H12W)=Sof(H12X)= Sof(H12Y)=Sof(C127)=Sof(H12Z)=Sof(H)=Sof(HA)=FVAR(3) Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C144)=Sof(H14F)=Sof(H14G)= Sof(H14H)=1-FVAR(4) Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)= FVAR(4) Sof(C109)=Sof(C132)=Sof(H13L)=Sof(H13M)=Sof(H13N)=Sof(C133)=Sof(H13O)= Sof(H13P)=Sof(H13Q)=1-FVAR(5) Sof(C113)=Sof(H11P)=Sof(H11Q)=Sof(H11R)=Sof(C124)=Sof(H12T)=Sof(H12U)= Sof(H12V)=Sof(C136)=FVAR(5) Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C80)=Sof(H80A)=Sof(H80B)= Sof(H80C)=1-FVAR(6) Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C130)=Sof(H13I)=Sof(H13J)= Sof(H13K)=FVAR(6) Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)= 1-FVAR(7) Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)= FVAR(7) Sof(Ti8A)=1-FVAR(8) Sof(Ti8)=FVAR(8) Sof(O1A)=1-FVAR(9) Sof(O1)=FVAR(9) Sof(H33C)=Sof(H33D)=Sof(N3)=Sof(H3A)=Sof(H3B)=1-FVAR(10) Sof(H33A)=Sof(H33B)=Sof(N2)=Sof(H2D)=Sof(H2E)=FVAR(10) 5.a Riding coordinates: C134(H13A,H13B,H13C), C2(H2A,H2B,H2C), C128(H12N,H12O,H12P), C132(H13L,H13M, H13N), C133(H13O,H13P,H13Q) 5.b Rotating group: O05F(H05A,H05B), O05S(H05C,H05D), N4(H4), N5(H5A,H5B), N1(H1A,H1B), N2(H2D, H2E), N3(H3A,H3B) 5.c Secondary CH2 refined with riding coordinates: C01Z(H01A,H01B), C02N(H02A,H02B), C03F(H03A,H03B), C03N(H03D,H03E), C04K(H04D, H04E), C33(H33A,H33B), C33(H33C,H33D), C12(H12A,H12B), C36(H36A,H36B), C036(H03F,H03H), C58(H58A,H58B), C059(H05W,H05X), C68(H68A,H68B), C85(H85A, H85B), C88(H88A,H88B), C95(H95A,H95B), C102(H10A,H10B), C108(H10C,H10D), C123(H12F,H12G), C137(H13G,H13H), C141(H14A,H14B) 5.d Aromatic/amide H refined with riding coordinates: C02G(H02G), C03C(H03C), C03G(H03G), C03K(H03K), C03L(H03L), C03P(H03P), C03S(H03S), C04X(H04X), C7(H7), C11(H11), C14(H14), C16(H16), C25(H25), C025(H025), C27(H27), C033(H033), C38(H38), C44(H44), C047(H047), C55(H55), C56(H56), C70(H70), C72(H72), C83(H83), C86(H86), C87(H87), C90(H90), C92(H92), C97(H97), C99(H99), C106(H106), C112(H112) 5.e Idealised Me refined as rotating group: C04J(H04A,H04B,H04C), C04P(H04F,H04G,H04H), C05G(H05E,H05F,H05G), C05K(H05H, H05I,H05J), C05N(H05K,H05L,H05M), C05W(H05N,H05O,H05P), C05Z(H05Q,H05R,H05S), C06J(H06A,H06B,H06C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B, H23C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C41(H41A, H41B,H41C), C43(H43A,H43B,H43C), C48(H48A,H48B,H48C), C052(H05T,H05U,H05V), C60(H60A,H60B,H60C), C4(H4A,H4B,H4C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C117(H11A,H11B,H11C), C119(H11D,H11E,H11F), C121(H12C, H12D,H12E), C131(H13D,H13E,H13F), C142(H14C,H14D,H14E), C122(H12H,H12I,H12J), C61(H61A,H61B,H61C), C144(H14F,H14G,H14H), C17(H17A,H17B,H17C), C51(H51A,H51B, H51C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C115(H11G,H11H,H11I), C118(H11J,H11K,H11L), C125(H12K,H12L,H12M), C130(H13I,H13J,H13K), C138(H13R, H13S,H13T), C63(H63A,H63B,H63C), C62(H62A,H62B,H62C), C19A(H19A,H19B,H19C), C24A(H24A,H24B,H24C), C35(H35A,H35B,H35C), C47(H47A,H47B,H47C), C50(H50A,H50B, H50C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C110(H11M,H11N,H11O), C113(H11P,H11Q,H11R), C116(H11S,H11T,H11U), C120(H12Q,H12R,H12S), C124(H12T, H12U,H12V), C126(H12W,H12X,H12Y), C127(H12Z,H,HA), C52(H52A,H52B,H52C), C75(H75A,H75B,H75C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti 0.53248(2) 0.53491(3) 0.69673(3) 0.0343(2) Uani 1 1 d . . . . . Ti2 Ti 0.63911(3) 0.66485(3) 0.69053(3) 0.0384(3) Uani 1 1 d . . . . . Ti3 Ti 0.56420(3) 0.95180(3) 0.73565(3) 0.0393(3) Uani 1 1 d . . . . . Ti4 Ti 0.59427(3) 0.82161(3) 0.63741(3) 0.0399(3) Uani 1 1 d . . . . . Ti5 Ti 0.61403(3) 0.57746(3) 0.73441(3) 0.0407(3) Uani 1 1 d . . . . . Ti6 Ti 0.54386(3) 0.90944(3) 0.65146(3) 0.0464(3) Uani 1 1 d . . . . . Ti7 Ti 0.61352(3) 0.86666(4) 0.71691(3) 0.0474(3) Uani 1 1 d . . . . . Na00 Na 0.47893(11) 0.84406(12) 0.78549(11) 0.0924(10) Uani 1 1 d . . . . . Na01 Na 0.54349(11) 0.64210(12) 0.74172(12) 0.0981(11) Uani 1 1 d . . . . . O0A O 0.51552(9) 0.57489(11) 0.73069(10) 0.0356(8) Uani 1 1 d . . . . . O00B O 0.58643(10) 0.52920(12) 0.74289(10) 0.0402(9) Uani 1 1 d . . . . . O00C O 0.58537(10) 0.77477(12) 0.67021(11) 0.0393(9) Uani 1 1 d . . . . . O00D O 0.47491(10) 0.91227(11) 0.75709(11) 0.0389(8) Uani 1 1 d . . . . . O00E O 0.60875(10) 0.60671(12) 0.77490(11) 0.0443(9) Uani 1 1 d . . . . . O00F O 0.55223(10) 0.80010(12) 0.59612(11) 0.0434(9) Uani 1 1 d . . . . . O00G O 0.52523(10) 0.99150(12) 0.74314(10) 0.0400(9) Uani 1 1 d . . . . . O00H O 0.59845(10) 0.64630(13) 0.63567(10) 0.0447(9) Uani 1 1 d . . . . . O00I O 0.48455(9) 0.54004(11) 0.65706(11) 0.0392(9) Uani 1 1 d . . . . . O00J O 0.64872(10) 0.71130(12) 0.65643(11) 0.0408(9) Uani 1 1 d . . . . . O00K O 0.55669(10) 0.57922(11) 0.68847(11) 0.0388(8) Uani 1 1 d . . . . . O00L O 0.67159(10) 0.68678(12) 0.73891(11) 0.0426(9) Uani 1 1 d . . . . . O00M O 0.59416(10) 0.94645(12) 0.78855(11) 0.0412(9) Uani 1 1 d . . . . . O00N O 0.67605(10) 0.63625(12) 0.68589(11) 0.0430(9) Uani 1 1 d . . . . . O00O O 0.60257(10) 0.71123(12) 0.69048(11) 0.0420(9) Uani 1 1 d . . . . . O00P O 0.57468(10) 0.86054(12) 0.65872(11) 0.0411(9) Uani 1 1 d . . . . . O00Q O 0.54339(10) 0.49216(11) 0.67388(11) 0.0403(9) Uani 1 1 d . . . . . O00R O 0.52921(10) 0.95773(12) 0.67467(11) 0.0443(9) Uani 1 1 d . . . . . O00S O 0.63108(10) 0.77505(12) 0.63556(11) 0.0419(9) Uani 1 1 d . . . . . O00T O 0.57800(10) 0.90786(12) 0.71468(11) 0.0435(9) Uani 1 1 d . . . . . O00U O 0.61333(10) 0.62668(12) 0.70434(11) 0.0420(9) Uani 1 1 d . . . . . O00V O 0.59006(10) 0.99489(12) 0.73090(11) 0.0444(9) Uani 1 1 d . . . . . O00W O 0.64115(10) 0.83765(12) 0.68814(11) 0.0431(9) Uani 1 1 d . . . . . O00Y O 0.60725(11) 0.85141(12) 0.60489(11) 0.0464(9) Uani 1 1 d . . . . . O00Z O 0.64122(12) 0.91916(14) 0.70701(14) 0.0549(11) Uani 1 1 d . . . . . O01A O 0.59042(13) 0.82636(14) 0.73153(13) 0.0572(11) Uani 1 1 d . . . . . O1 O 0.52211(16) 0.6205(3) 0.6067(4) 0.052(4) Uani 0.76(3) 1 d . . P A 1 O02W O 0.54212(14) 0.66100(16) 0.67433(16) 0.0734(14) Uani 1 1 d . . . . . O05A O 0.5380(2) 0.8310(3) 0.7841(2) 0.120(3) Uani 1 1 d . . . . . O05F O 0.4795(3) 0.7796(3) 0.8094(3) 0.140(3) Uani 1 1 d . . . . . H05A H 0.459163 0.763278 0.792353 0.209 Uiso 1 1 d R U . . . H05B H 0.500273 0.764052 0.810712 0.209 Uiso 1 1 d R U . . . O05S O 0.5669(3) 0.7072(3) 0.7457(3) 0.146(3) Uani 1 1 d . . . . . H05C H 0.564972 0.715610 0.722041 0.219 Uiso 1 1 d R U . . . H05D H 0.552473 0.724989 0.751152 0.219 Uiso 1 1 d R U . . . O06B O 0.5216(2) 0.6897(4) 0.8458(3) 0.179(5) Uani 1 1 d . . . . . O09 O 0.51523(10) 0.49550(11) 0.73050(11) 0.0366(8) Uani 1 1 d . . . . . O011 O 0.59205(11) 0.94267(14) 0.65417(13) 0.0532(10) Uani 1 1 d . . . . . O012 O 0.50121(11) 0.87988(14) 0.64785(12) 0.0537(11) Uani 1 1 d . . . . . O013 O 0.66033(11) 0.56316(14) 0.76317(13) 0.0561(11) Uani 1 1 d . . . . . O014 O 0.62122(13) 0.54574(15) 0.68898(16) 0.0644(13) Uani 1 1 d . . . . . O015 O 0.52441(13) 0.92325(15) 0.60135(13) 0.0624(12) Uani 1 1 d . . . . . O17 O 0.5821(5) 0.8038(5) 0.8498(5) 0.259(6) Uani 1 1 d D U . . . O018 O 0.65448(14) 0.86568(15) 0.76525(13) 0.0621(12) Uani 1 1 d . . . . . O019 O 0.57909(14) 0.56731(18) 0.63188(15) 0.0702(14) Uani 1 1 d . . . . . O056 O 0.5250(3) 0.6574(3) 0.7942(3) 0.137(3) Uani 1 1 d . . . . . C01G C 0.500000 0.9290(2) 0.750000 0.0376(18) Uani 1 2 d S T P . . C01J C 0.500000 0.9755(3) 0.750000 0.0421(19) Uani 1 2 d S T P . . C01K C 0.68766(15) 0.80443(19) 0.79446(17) 0.0449(14) Uani 1 1 d . . . . . C01M C 0.60361(14) 0.74284(19) 0.67335(15) 0.0388(13) Uani 1 1 d . . . . . C01S C 0.73195(16) 0.6660(2) 0.68667(17) 0.0494(15) Uani 1 1 d . . . . . C01T C 0.69000(16) 0.62515(19) 0.63124(18) 0.0456(14) Uani 1 1 d . . . . . C01U C 0.69957(15) 0.64160(19) 0.66751(17) 0.0437(14) Uani 1 1 d . . . . . C01Z C 0.68098(17) 0.78640(19) 0.75445(17) 0.0467(14) Uani 1 1 d . . . . . H01A H 0.689748 0.757994 0.758610 0.056 Uiso 1 1 calc R U . . . H01B H 0.653478 0.786019 0.737653 0.056 Uiso 1 1 calc R U . . . C02G C 0.70949(17) 0.7832(2) 0.82940(18) 0.0543(16) Uani 1 1 d . . . . . H02G H 0.722062 0.759101 0.828072 0.065 Uiso 1 1 calc R U . . . C02H C 0.53087(16) 0.8163(2) 0.56037(16) 0.0487(15) Uani 1 1 d . . . . . C02K C 0.69816(16) 0.85215(19) 0.67924(18) 0.0465(14) Uani 1 1 d . . . . . C02L C 0.56778(16) 0.67817(17) 0.57243(17) 0.0417(13) Uani 1 1 d . . . . . C02N C 0.73802(17) 0.6905(2) 0.72353(17) 0.0525(16) Uani 1 1 d . . . . . H02A H 0.763026 0.703543 0.732497 0.063 Uiso 1 1 calc R U . . . H02B H 0.719077 0.712454 0.714927 0.063 Uiso 1 1 calc R U . . . C02P C 0.69979(16) 0.80769(19) 0.73233(18) 0.0468(14) Uani 1 1 d . . . . . C02Q C 0.75722(16) 0.8184(2) 0.7225(2) 0.0557(16) Uani 1 1 d . . . . . C02Y C 0.7129(2) 0.7971(2) 0.86577(19) 0.0628(18) Uani 1 1 d . . . . . C03A C 0.66673(16) 0.86216(19) 0.60483(18) 0.0482(14) Uani 1 1 d . . . . . C03B C 0.63027(17) 0.8463(2) 0.58586(17) 0.0486(15) Uani 1 1 d . . . . . C03C C 0.71305(17) 0.6312(2) 0.6121(2) 0.0540(16) Uani 1 1 d . . . . . H03C H 0.706479 0.619880 0.586698 0.065 Uiso 1 1 calc R U . . . C03D C 0.67948(16) 0.83230(19) 0.69940(18) 0.0476(14) Uani 1 1 d . . . . . C03F C 0.65224(17) 0.60493(19) 0.61043(19) 0.0501(15) Uani 1 1 d . . . . . H03A H 0.645346 0.592311 0.630445 0.060 Uiso 1 1 calc R U . . . H03B H 0.654473 0.583056 0.593498 0.060 Uiso 1 1 calc R U . . . C03G C 0.56605(19) 0.6857(2) 0.53488(18) 0.0534(16) Uani 1 1 d . . . . . H03G H 0.546926 0.703239 0.517650 0.064 Uiso 1 1 calc R U . . . C03I C 0.62553(17) 0.9444(2) 0.68040(19) 0.0491(15) Uani 1 1 d . . . . . C03K C 0.69158(19) 0.8308(2) 0.86596(18) 0.0542(16) Uani 1 1 d . . . . . H03K H 0.691915 0.839435 0.890309 0.065 Uiso 1 1 calc R U . . . C03L C 0.75420(17) 0.6718(2) 0.6670(2) 0.0600(18) Uani 1 1 d . . . . . H03L H 0.775862 0.688542 0.678758 0.072 Uiso 1 1 calc R U . . . C03M C 0.46550(16) 0.8808(2) 0.61870(19) 0.0571(17) Uani 1 1 d . . . . . C03N C 0.54008(18) 0.6983(2) 0.58437(18) 0.0519(15) Uani 1 1 d . . . . . H03D H 0.550863 0.698417 0.613578 0.062 Uiso 1 1 calc R U . . . H03E H 0.537609 0.726846 0.575658 0.062 Uiso 1 1 calc R U . . . C03P C 0.61719(18) 0.6419(2) 0.54708(18) 0.0520(15) Uani 1 1 d . . . . . H03P H 0.633704 0.628544 0.538274 0.062 Uiso 1 1 calc R U . . . C03S C 0.67545(17) 1.0085(2) 0.84925(19) 0.0535(16) Uani 1 1 d . . . . . H03S H 0.682373 1.036088 0.854587 0.064 Uiso 1 1 calc R U . . . C03T C 0.5908(2) 0.6689(2) 0.52183(17) 0.0579(17) Uani 1 1 d . . . . . C03U C 0.7351(3) 0.7732(3) 0.9050(2) 0.094(3) Uani 1 1 d . . . . . C03Y C 0.74638(19) 0.6543(2) 0.63056(19) 0.0555(16) Uani 1 1 d . . . . . C04C C 0.5449(2) 0.8180(3) 0.5318(2) 0.073(2) Uani 1 1 d . . . . . C04H C 0.6043(2) 0.5426(2) 0.6534(2) 0.0634(19) Uani 1 1 d . . . . . C04J C 0.82052(18) 0.8494(2) 0.7403(3) 0.074(2) Uani 1 1 d . . . . . H04A H 0.845661 0.844604 0.741463 0.111 Uiso 1 1 calc R U . . . H04B H 0.822941 0.860442 0.765533 0.111 Uiso 1 1 calc R U . . . H04C H 0.806913 0.868718 0.719085 0.111 Uiso 1 1 calc R U . . . C04K C 0.6091(2) 0.5053(2) 0.6317(2) 0.070(2) Uani 1 1 d . . . . . H04D H 0.600734 0.511452 0.603333 0.084 Uiso 1 1 calc R U . . . H04E H 0.593638 0.482731 0.634115 0.084 Uiso 1 1 calc R U . . . C04O C 0.6788(2) 0.8376(2) 0.5501(2) 0.0666(19) Uani 1 1 d . . . . . C04P C 0.8006(2) 0.7880(3) 0.6974(3) 0.085(3) Uani 1 1 d . . . . . H04F H 0.791576 0.806130 0.674497 0.127 Uiso 1 1 calc R U . . . H04G H 0.784698 0.763816 0.691094 0.127 Uiso 1 1 calc R U . . . H04H H 0.826723 0.780228 0.704131 0.127 Uiso 1 1 calc R U . . . C33 C 0.6494(2) 0.9804(3) 0.6781(3) 0.079(2) Uani 1 1 d D U . . . H33A H 0.645040 1.003806 0.692197 0.095 Uiso 0.674(16) 1 calc R U P B 1 H33B H 0.676444 0.973241 0.691536 0.095 Uiso 0.674(16) 1 calc R U P B 1 H33C H 0.632780 1.002478 0.662195 0.095 Uiso 0.326(16) 1 calc R U P B 2 H33D H 0.665964 0.972043 0.665566 0.095 Uiso 0.326(16) 1 calc R U P B 2 C04T C 0.7415(2) 0.9912(3) 0.9003(3) 0.080(3) Uani 1 1 d . . . . . C04X C 0.6412(2) 0.8210(2) 0.5328(2) 0.0602(18) Uani 1 1 d . . . . . H04X H 0.632523 0.807366 0.508097 0.072 Uiso 1 1 calc R U . . . C04Z C 0.34864(19) 0.8797(3) 0.5313(2) 0.088(3) Uani 1 1 d . . . . . C5 C 0.39539(16) 0.4924(2) 0.49784(18) 0.0543(16) Uani 1 1 d . . . . . C05G C 0.7597(3) 0.8041(3) 0.9365(2) 0.098(3) Uani 1 1 d . . . . . H05E H 0.771938 0.822395 0.924920 0.148 Uiso 1 1 calc R U . . . H05F H 0.778977 0.789757 0.958906 0.148 Uiso 1 1 calc R U . . . H05G H 0.743729 0.819833 0.945653 0.148 Uiso 1 1 calc R U . . . C05K C 0.7668(3) 0.9552(3) 0.9187(4) 0.118(4) Uani 1 1 d . . . . . H05H H 0.791408 0.964592 0.938083 0.177 Uiso 1 1 calc R U . . . H05I H 0.770029 0.939681 0.898003 0.177 Uiso 1 1 calc R U . . . H05J H 0.755215 0.937917 0.931768 0.177 Uiso 1 1 calc R U . . . C05N C 0.7172(3) 0.8749(3) 0.5212(3) 0.103(3) Uani 1 1 d . . . . . H05K H 0.694683 0.890977 0.505727 0.155 Uiso 1 1 calc R U . . . H05L H 0.732413 0.871881 0.506248 0.155 Uiso 1 1 calc R U . . . H05M H 0.732091 0.888609 0.546232 0.155 Uiso 1 1 calc R U . . . C05W C 0.7357(3) 1.0140(4) 0.9343(3) 0.112(4) Uani 1 1 d . . . . . H05N H 0.724240 0.995555 0.946612 0.169 Uiso 1 1 calc R U . . . H05O H 0.719074 1.037307 0.923284 0.169 Uiso 1 1 calc R U . . . H05P H 0.760148 1.023280 0.954244 0.169 Uiso 1 1 calc R U . . . C05Z C 0.7083(4) 0.7503(3) 0.9181(3) 0.115(4) Uani 1 1 d . . . . . H05Q H 0.696868 0.769305 0.929854 0.172 Uiso 1 1 calc R U . . . H05R H 0.722530 0.729734 0.937635 0.172 Uiso 1 1 calc R U . . . H05S H 0.688516 0.737187 0.895150 0.172 Uiso 1 1 calc R U . . . C6 C 0.42180(15) 0.50576(19) 0.53998(17) 0.0446(14) Uani 1 1 d . . . . . C06J C 0.7395(4) 0.8103(5) 0.5585(4) 0.155(6) Uani 1 1 d . . . . . H06A H 0.751937 0.826648 0.582484 0.233 Uiso 1 1 calc R U . . . H06B H 0.757009 0.805496 0.546585 0.233 Uiso 1 1 calc R U . . . H06C H 0.731641 0.784429 0.565346 0.233 Uiso 1 1 calc R U . . . C7 C 0.42745(14) 0.54552(19) 0.55089(17) 0.0439(14) Uani 1 1 d . . . . . H7 H 0.416724 0.565767 0.531259 0.053 Uiso 1 1 calc R U . . . C8 C 0.44874(14) 0.55736(19) 0.59050(17) 0.0448(14) Uani 1 1 d . . . . . C9 C 0.46483(14) 0.52768(17) 0.61844(15) 0.0360(12) Uani 1 1 d . . . . . C10 C 0.45975(14) 0.48654(19) 0.60894(16) 0.0419(13) Uani 1 1 d . . . . . C11 C 0.43783(16) 0.4770(2) 0.56914(17) 0.0461(14) Uani 1 1 d . . . . . H11 H 0.433785 0.449329 0.561851 0.055 Uiso 1 1 calc R U . . . C12 C 0.47140(15) 0.45310(18) 0.63986(17) 0.0444(13) Uani 1 1 d . . . . . H12A H 0.470350 0.464721 0.663748 0.053 Uiso 1 1 calc R U . . . H12B H 0.451558 0.432088 0.629847 0.053 Uiso 1 1 calc R U . . . C13 C 0.50892(17) 0.43151(19) 0.65335(16) 0.0468(14) Uani 1 1 d . . . . . C14 C 0.5101(2) 0.3891(2) 0.6515(2) 0.066(2) Uani 1 1 d . . . . . H14 H 0.487280 0.374784 0.637244 0.079 Uiso 1 1 calc R U . . . C15 C 0.5433(2) 0.3675(2) 0.6699(2) 0.072(2) Uani 1 1 d . . . . . C016 C 0.500000 0.5115(2) 0.750000 0.0344(17) Uani 1 2 d S T P . . C16 C 0.57659(19) 0.3894(2) 0.69217(19) 0.0542(16) Uani 1 1 d . . . . . H16 H 0.599536 0.375051 0.705589 0.065 Uiso 1 1 calc R U . . . C017 C 0.500000 0.5585(2) 0.750000 0.0327(16) Uani 1 2 d S T P . . C18 C 0.54316(16) 0.45092(17) 0.67363(16) 0.0402(13) Uani 1 1 d . . . . . C19 C 0.57688(17) 0.43081(19) 0.69509(17) 0.0469(14) Uani 1 1 d . . . . . C20 C 0.5443(3) 0.3215(3) 0.6679(4) 0.104(3) Uani 1 1 d . . . . . C21 C 0.5051(3) 0.3021(3) 0.6521(4) 0.123(4) Uani 1 1 d . . . . . H21A H 0.493752 0.307474 0.670426 0.184 Uiso 1 1 calc R U . . . H21B H 0.507432 0.272801 0.649671 0.184 Uiso 1 1 calc R U . . . H21C H 0.489145 0.313464 0.626160 0.184 Uiso 1 1 calc R U . . . C22 C 0.5633(3) 0.3042(3) 0.7120(4) 0.115(4) Uani 1 1 d . . . . . H22A H 0.590842 0.305434 0.722074 0.173 Uiso 1 1 calc R U . . . H22B H 0.555497 0.276081 0.712106 0.173 Uiso 1 1 calc R U . . . H22C H 0.555283 0.320493 0.728946 0.173 Uiso 1 1 calc R U . . . C022 C 0.63045(14) 0.74308(18) 0.65297(16) 0.0375(13) Uani 1 1 d . . . . . C023 C 0.59569(15) 0.65220(19) 0.59756(16) 0.0442(14) Uani 1 1 d . . . . . C23 C 0.5687(5) 0.3104(4) 0.6475(5) 0.171(6) Uani 1 1 d . U . . . H23A H 0.555594 0.317258 0.619449 0.257 Uiso 1 1 calc R U . . . H23B H 0.573963 0.281381 0.650431 0.257 Uiso 1 1 calc R U . . . H23C H 0.592462 0.325489 0.659449 0.257 Uiso 1 1 calc R U . . . C24 C 0.61285(15) 0.46286(19) 0.76276(17) 0.0444(14) Uani 1 1 d . . . . . C024 C 0.67109(16) 0.8399(2) 0.79726(17) 0.0463(14) Uani 1 1 d . . . . . C25 C 0.62706(17) 0.4340(2) 0.7927(2) 0.0552(16) Uani 1 1 d . . . . . H25 H 0.635262 0.408808 0.786877 0.066 Uiso 1 1 calc R U . . . C025 C 0.73831(15) 0.8006(2) 0.74279(18) 0.0503(15) Uani 1 1 d . . . . . H025 H 0.751891 0.783184 0.764375 0.060 Uiso 1 1 calc R U . . . C26 C 0.62977(16) 0.4403(2) 0.83051(18) 0.0539(16) Uani 1 1 d . . . . . C27 C 0.61611(15) 0.4776(2) 0.83705(17) 0.0487(15) Uani 1 1 d . . . . . H27 H 0.616503 0.482603 0.862227 0.058 Uiso 1 1 calc R U . . . C027 C 0.66996(15) 0.85206(19) 0.83190(17) 0.0460(14) Uani 1 1 d . . . . . C28 C 0.60243(14) 0.50682(18) 0.80908(16) 0.0401(13) Uani 1 1 d . . . . . C29 C 0.60067(14) 0.49949(19) 0.77154(16) 0.0402(13) Uani 1 1 d . . . . . C30 C 0.41601(18) 0.4638(2) 0.4820(2) 0.0606(18) Uani 1 1 d . . . . . H30A H 0.438732 0.477089 0.482959 0.091 Uiso 1 1 calc R U . . . H30B H 0.399459 0.456638 0.454641 0.091 Uiso 1 1 calc R U . . . H30C H 0.423140 0.439275 0.498207 0.091 Uiso 1 1 calc R U . . . C32 C 0.3815(2) 0.5278(2) 0.4692(2) 0.0652(19) Uani 1 1 d . . . . . H32A H 0.366784 0.546191 0.477701 0.098 Uiso 1 1 calc R U . . . H32B H 0.365599 0.517676 0.442647 0.098 Uiso 1 1 calc R U . . . H32C H 0.403161 0.542262 0.468841 0.098 Uiso 1 1 calc R U . . . C033 C 0.73644(17) 0.8433(2) 0.6913(2) 0.0538(16) Uani 1 1 d . . . . . H033 H 0.748869 0.855245 0.676997 0.065 Uiso 1 1 calc R U . . . C34 C 0.6484(2) 0.4096(3) 0.8646(2) 0.073(2) Uani 1 1 d . . . . . C36 C 0.58969(15) 0.54737(18) 0.81877(17) 0.0423(13) Uani 1 1 d . . . . . H36A H 0.570554 0.559359 0.794159 0.051 Uiso 1 1 calc R U . . . H36B H 0.577602 0.542712 0.836875 0.051 Uiso 1 1 calc R U . . . C036 C 0.67908(17) 0.8812(2) 0.64523(18) 0.0500(15) Uani 1 1 d . . . . . H03F H 0.696673 0.903609 0.647763 0.060 Uiso 1 1 calc R U . . . H03H H 0.656702 0.892856 0.647228 0.060 Uiso 1 1 calc R U . . . C37 C 0.62144(14) 0.57671(18) 0.83749(16) 0.0386(12) Uani 1 1 d . . . . . C38 C 0.64254(15) 0.5769(2) 0.87876(17) 0.0471(14) Uani 1 1 d . . . . . H38 H 0.636586 0.558037 0.894386 0.057 Uiso 1 1 calc R U . . . C038 C 0.62027(17) 0.63362(19) 0.58474(18) 0.0478(14) Uani 1 1 d . . . . . C39 C 0.67207(15) 0.6043(2) 0.89729(17) 0.0470(15) Uani 1 1 d . . . . . C40 C 0.7184(4) 0.5639(4) 0.9536(3) 0.135(5) Uani 1 1 d . . . . . H40A H 0.729980 0.560334 0.982358 0.203 Uiso 1 1 calc R U . . . H40B H 0.738272 0.566485 0.944368 0.203 Uiso 1 1 calc R U . . . H40C H 0.702589 0.540506 0.941031 0.203 Uiso 1 1 calc R U . . . C041 C 0.49405(18) 0.8290(2) 0.55278(18) 0.0573(17) Uani 1 1 d . . . . . C41 C 0.6684(2) 0.6028(4) 0.9626(2) 0.114(4) Uani 1 1 d . . . . . H41A H 0.682986 0.605895 0.991132 0.171 Uiso 1 1 calc R U . . . H41B H 0.653942 0.577587 0.957093 0.171 Uiso 1 1 calc R U . . . H41C H 0.651102 0.625685 0.952225 0.171 Uiso 1 1 calc R U . . . C42 C 0.69462(16) 0.6016(2) 0.94310(16) 0.0518(16) Uani 1 1 d . . . . . C43 C 0.7227(3) 0.6359(3) 0.9589(2) 0.088(3) Uani 1 1 d . . . . . H43A H 0.709550 0.661757 0.950707 0.132 Uiso 1 1 calc R U . . . H43B H 0.741744 0.633474 0.948539 0.132 Uiso 1 1 calc R U . . . H43C H 0.735072 0.634521 0.987852 0.132 Uiso 1 1 calc R U . . . C044 C 0.61798(18) 0.8245(2) 0.5512(2) 0.0548(16) Uani 1 1 d . . . . . C44 C 0.67975(15) 0.6311(2) 0.87390(17) 0.0473(15) Uani 1 1 d . . . . . H44 H 0.699529 0.649943 0.886479 0.057 Uiso 1 1 calc R U . . . C45 C 0.63062(16) 0.6052(2) 0.81510(16) 0.0487(15) Uani 1 1 d . . . . . C46 C 0.66039(14) 0.63263(18) 0.83239(16) 0.0405(13) Uani 1 1 d . . . . . C047 C 0.6899(2) 0.8579(2) 0.5852(2) 0.0593(17) Uani 1 1 d . . . . . H047 H 0.714399 0.869515 0.596717 0.071 Uiso 1 1 calc R U . . . C48 C 0.8332(2) 0.6032(3) 0.8398(3) 0.098(3) Uani 1 1 d D . . . . H48A H 0.820052 0.590111 0.813986 0.147 Uiso 1 1 calc R U . . . H48B H 0.850584 0.583827 0.858595 0.147 Uiso 1 1 calc R U . . . H48C H 0.847452 0.626463 0.837227 0.147 Uiso 1 1 calc R U . . . C49 C 0.8047(2) 0.6172(4) 0.8545(3) 0.099(3) Uani 1 1 d D U . . . C049 C 0.79864(18) 0.8094(2) 0.7319(2) 0.0653(19) Uani 1 1 d . . . . . C052 C 0.8171(2) 0.7826(3) 0.7704(3) 0.083(3) Uani 1 1 d . . . . . H05T H 0.843259 0.776327 0.775461 0.125 Uiso 1 1 calc R U . . . H05U H 0.802844 0.757446 0.766584 0.125 Uiso 1 1 calc R U . . . H05V H 0.816830 0.797433 0.792897 0.125 Uiso 1 1 calc R U . . . C53 C 0.76979(19) 0.6379(3) 0.8232(2) 0.086(3) Uani 1 1 d . . . . . C54 C 0.70418(16) 0.6569(2) 0.80154(17) 0.0474(15) Uani 1 1 d . . . . . C55 C 0.73630(17) 0.6390(3) 0.82836(19) 0.067(2) Uani 1 1 d . . . . . H55 H 0.736005 0.626912 0.851265 0.081 Uiso 1 1 calc R U . . . C56 C 0.76908(18) 0.6534(3) 0.7887(2) 0.077(2) Uani 1 1 d . . . . . H56 H 0.791323 0.651929 0.784577 0.093 Uiso 1 1 calc R U . . . C1 C 0.7052(2) 0.8327(3) 0.5295(2) 0.080(2) Uani 1 1 d D . . . . C57 C 0.70413(16) 0.67089(18) 0.76577(16) 0.0419(13) Uani 1 1 d . . . . . C58 C 0.66909(15) 0.6634(2) 0.80905(17) 0.0468(15) Uani 1 1 d . . . . . H58A H 0.671819 0.689713 0.822572 0.056 Uiso 1 1 calc R U . . . H58B H 0.647053 0.665596 0.783109 0.056 Uiso 1 1 calc R U . . . C59 C 0.73653(16) 0.6715(2) 0.75933(17) 0.0514(16) Uani 1 1 d . . . . . C059 C 0.5815(2) 0.7990(3) 0.5372(2) 0.074(2) Uani 1 1 d . . . . . H05W H 0.577561 0.786678 0.511543 0.089 Uiso 1 1 calc R U . . . H05X H 0.586527 0.776472 0.556183 0.089 Uiso 1 1 calc R U . . . C60 C 0.36052(18) 0.4715(3) 0.4981(2) 0.066(2) Uani 1 1 d . . . . . H60A H 0.368154 0.446410 0.513394 0.099 Uiso 1 1 calc R U . . . H60B H 0.342626 0.465305 0.470957 0.099 Uiso 1 1 calc R U . . . H60C H 0.348521 0.489506 0.510189 0.099 Uiso 1 1 calc R U . . . C134 C 0.7550(4) 0.6458(5) 0.5691(4) 0.149(5) Uani 1 1 d . U . . . H13A H 0.733339 0.662468 0.552606 0.224 Uiso 1 1 d R U . . . H13B H 0.746759 0.617948 0.569456 0.224 Uiso 1 1 d R U . . . H13C H 0.773789 0.646318 0.558186 0.224 Uiso 1 1 d R U . . . C4 C 0.7877(3) 0.7031(3) 0.6160(4) 0.119(4) Uani 1 1 d . U . . . H4A H 0.815123 0.701426 0.631487 0.178 Uiso 1 1 calc R U . . . H4B H 0.776681 0.718688 0.630752 0.178 Uiso 1 1 calc R U . . . H4C H 0.782140 0.716418 0.590779 0.178 Uiso 1 1 calc R U . . . C135 C 0.7715(3) 0.6616(3) 0.6086(3) 0.082(2) Uani 1 1 d . U . . . C64 C 0.6276(3) 0.6997(4) 0.4888(3) 0.121(5) Uani 1 1 d . . . . . H64A H 0.648389 0.681138 0.503446 0.181 Uiso 1 1 calc R U . . . H64B H 0.630476 0.724388 0.504312 0.181 Uiso 1 1 calc R U . . . H64C H 0.627956 0.706528 0.463516 0.181 Uiso 1 1 calc R U . . . C65 C 0.5821(3) 0.6417(3) 0.4560(2) 0.079(2) Uani 1 1 d . . . . . H65A H 0.579301 0.648793 0.429502 0.119 Uiso 1 1 calc R U . . . H65B H 0.558613 0.629433 0.454216 0.119 Uiso 1 1 calc R U . . . H65C H 0.602813 0.622324 0.467996 0.119 Uiso 1 1 calc R U . . . C66 C 0.5906(2) 0.6797(2) 0.4815(2) 0.068(2) Uani 1 1 d . . . . . C67 C 0.5595(3) 0.7101(3) 0.4581(2) 0.091(3) Uani 1 1 d . . . . . H67A H 0.563514 0.735230 0.473205 0.137 Uiso 1 1 calc R U . . . H67B H 0.534877 0.698709 0.453389 0.137 Uiso 1 1 calc R U . . . H67C H 0.560278 0.715755 0.432735 0.137 Uiso 1 1 calc R U . . . C68 C 0.45029(17) 0.60157(18) 0.60193(19) 0.0479(14) Uani 1 1 d . . . . . H68A H 0.426105 0.608246 0.602984 0.057 Uiso 1 1 calc R U . . . H68B H 0.470354 0.604487 0.629087 0.057 Uiso 1 1 calc R U . . . C69 C 0.45714(17) 0.63278(19) 0.57670(19) 0.0496(15) Uani 1 1 d . . . . . C70 C 0.42841(18) 0.6532(2) 0.5474(2) 0.0599(18) Uani 1 1 d . . . . . H70 H 0.403195 0.645076 0.540902 0.072 Uiso 1 1 calc R U . . . C71 C 0.4346(2) 0.6858(3) 0.5264(2) 0.080(2) Uani 1 1 d . . . . . C72 C 0.47008(19) 0.7002(2) 0.53960(19) 0.0623(19) Uani 1 1 d . . . . . H72 H 0.474195 0.724493 0.528515 0.075 Uiso 1 1 calc R U . . . C73 C 0.50139(17) 0.6806(2) 0.56920(18) 0.0492(15) Uani 1 1 d . . . . . C31 C 0.49416(17) 0.6456(2) 0.5858(2) 0.0528(15) Uani 1 1 d . . . . . C76 C 0.4006(3) 0.7083(4) 0.4931(3) 0.108(4) Uani 1 1 d . . . . . C81 C 0.43950(17) 0.9093(2) 0.6208(2) 0.0566(16) Uani 1 1 d . . . . . C82 C 0.38921(18) 0.8804(3) 0.5627(2) 0.069(2) Uani 1 1 d . . . . . C83 C 0.41529(18) 0.8525(2) 0.5607(2) 0.0623(18) Uani 1 1 d . . . . . H83 H 0.406969 0.832921 0.540203 0.075 Uiso 1 1 calc R U . . . C84 C 0.45334(16) 0.8526(2) 0.5882(2) 0.0544(16) Uani 1 1 d . . . . . C85 C 0.48033(16) 0.8216(2) 0.58453(18) 0.0515(15) Uani 1 1 d . . . . . H85A H 0.502664 0.819959 0.610289 0.062 Uiso 1 1 calc R U . . . H85B H 0.467775 0.794885 0.579540 0.062 Uiso 1 1 calc R U . . . C86 C 0.4726(2) 0.8467(3) 0.5181(2) 0.090(3) Uani 1 1 d . U . . . H86 H 0.448960 0.857937 0.514249 0.108 Uiso 1 1 calc DR U . . . C87 C 0.40238(18) 0.9085(3) 0.5928(2) 0.0646(19) Uani 1 1 d . . . . . H87 H 0.385297 0.927986 0.594382 0.077 Uiso 1 1 calc R U . . . C88 C 0.45180(17) 0.9399(2) 0.65386(19) 0.0568(17) Uani 1 1 d . . . . . H88A H 0.430525 0.945031 0.660910 0.068 Uiso 1 1 calc R U . . . H88B H 0.472720 0.928281 0.677345 0.068 Uiso 1 1 calc R U . . . C89 C 0.46447(17) 0.9794(2) 0.64414(18) 0.0523(16) Uani 1 1 d . . . . . C90 C 0.4388(2) 1.0096(3) 0.62399(19) 0.075(2) Uani 1 1 d . . . . . H90 H 0.412693 1.004508 0.616106 0.090 Uiso 1 1 calc R U . . . C91 C 0.4495(2) 1.0476(3) 0.6147(2) 0.071(2) Uani 1 1 d . . . . . C92 C 0.4869(2) 1.0539(2) 0.6261(2) 0.0638(19) Uani 1 1 d . . . . . H92 H 0.494704 1.079098 0.619955 0.077 Uiso 1 1 calc R U . . . C93 C 0.51500(18) 1.0247(2) 0.64681(18) 0.0512(15) Uani 1 1 d . . . . . C94 C 0.50331(16) 0.9881(2) 0.65455(17) 0.0477(15) Uani 1 1 d . . . . . C95 C 0.55573(18) 1.0339(2) 0.65706(19) 0.0534(16) Uani 1 1 d . . . . . H95A H 0.557129 1.050091 0.635453 0.064 Uiso 1 1 calc R U . . . H95B H 0.569237 1.008204 0.658782 0.064 Uiso 1 1 calc R U . . . C96 C 0.57576(17) 1.0570(2) 0.69588(19) 0.0489(15) Uani 1 1 d . . . . . C97 C 0.57882(19) 1.0982(2) 0.6975(2) 0.0554(16) Uani 1 1 d . . . . . H97 H 0.570093 1.112793 0.673413 0.067 Uiso 1 1 calc R U . . . C98 C 0.5940(2) 1.1198(2) 0.7327(2) 0.0578(16) Uani 1 1 d . . . . . C99 C 0.60565(18) 1.0976(2) 0.7676(2) 0.0579(17) Uani 1 1 d . . . . . H99 H 0.615208 1.111819 0.791945 0.069 Uiso 1 1 calc R U . . . C100 C 0.60386(16) 1.0557(2) 0.76822(19) 0.0488(15) Uani 1 1 d . . . . . C101 C 0.58997(16) 1.0349(2) 0.73166(19) 0.0467(14) Uani 1 1 d . . . . . C102 C 0.60939(17) 1.03320(19) 0.80563(19) 0.0487(14) Uani 1 1 d . . . . . H10A H 0.584729 1.021361 0.801273 0.058 Uiso 1 1 calc R U . . . H10B H 0.615568 1.053587 0.826836 0.058 Uiso 1 1 calc R U . . . C103 C 0.63897(17) 0.99932(19) 0.82174(18) 0.0480(14) Uani 1 1 d . . . . . C104 C 0.62977(15) 0.95832(18) 0.81489(16) 0.0403(13) Uani 1 1 d . . . . . C105 C 0.65511(16) 0.9278(2) 0.83479(17) 0.0478(14) Uani 1 1 d . . . . . C106 C 0.69170(16) 0.9393(2) 0.86160(19) 0.0534(16) Uani 1 1 d . . . . . H106 H 0.709869 0.919010 0.874941 0.064 Uiso 1 1 calc R U . . . C107 C 0.70166(19) 0.9798(2) 0.8689(2) 0.0620(18) Uani 1 1 d . . . . . C108 C 0.64268(16) 0.88502(18) 0.83204(17) 0.0449(14) Uani 1 1 d . . . . . H10C H 0.619133 0.882123 0.807564 0.054 Uiso 1 1 calc R U . . . H10D H 0.636281 0.879673 0.854497 0.054 Uiso 1 1 calc R U . . . C111 C 0.5992(3) 1.1660(3) 0.7331(3) 0.088(3) Uani 1 1 d . U . . . C112 C 0.5206(3) 0.8339(4) 0.4949(2) 0.100(3) Uani 1 1 d . U . . . H112 H 0.528791 0.834546 0.474453 0.120 Uiso 1 1 calc R U . . . C114 C 0.4840(3) 0.8491(4) 0.4869(3) 0.117(3) Uani 1 1 d . U . . . C117 C 0.5978(4) 1.1860(3) 0.7686(3) 0.118(4) Uani 1 1 d . . . . . H11A H 0.572159 1.195552 0.761899 0.176 Uiso 1 1 calc R U . . . H11B H 0.615285 1.208939 0.776794 0.176 Uiso 1 1 calc R U . . . H11C H 0.605172 1.166435 0.790306 0.176 Uiso 1 1 calc R U . . . C119 C 0.3241(2) 0.9081(4) 0.5436(3) 0.121(4) Uani 1 1 d . U . . . H11D H 0.320898 0.896269 0.566001 0.181 Uiso 1 1 calc R U . . . H11E H 0.299365 0.911668 0.521372 0.181 Uiso 1 1 calc R U . . . H11F H 0.336565 0.934470 0.551360 0.181 Uiso 1 1 calc R U . . . C121 C 0.7619(3) 0.7435(3) 0.8994(3) 0.118(4) Uani 1 1 d . U . . . H12C H 0.747634 0.725020 0.877747 0.177 Uiso 1 1 calc R U . . . H12D H 0.775122 0.728051 0.923811 0.177 Uiso 1 1 calc R U . . . H12E H 0.780329 0.758346 0.893161 0.177 Uiso 1 1 calc R U . . . C123 C 0.5922(5) 0.7957(6) 0.7943(6) 0.189(5) Uani 1 1 d D U . . . H12F H 0.585657 0.811607 0.769805 0.226 Uiso 1 1 calc R U . . . H12G H 0.615098 0.808961 0.814077 0.226 Uiso 1 1 calc R U . . . C2 C 0.6877(3) 0.8104(4) 0.4923(3) 0.140(5) Uani 1 1 d D U . . . H2A H 0.680440 0.783341 0.497197 0.210 Uiso 1 1 d R U . . . H2B H 0.665200 0.825031 0.474267 0.210 Uiso 1 1 d R U . . . H2C H 0.705550 0.808051 0.480377 0.210 Uiso 1 1 d R U . . . C129 C 0.4187(3) 1.0776(3) 0.5898(3) 0.096(3) Uani 1 1 d D . . . . C131 C 0.4244(5) 0.8989(4) 0.4522(4) 0.169(6) Uani 1 1 d D U . . . H13D H 0.407018 0.875971 0.442381 0.253 Uiso 1 1 calc R U . C 2 H13E H 0.413842 0.922245 0.434793 0.253 Uiso 1 1 calc R U . C 2 H13F H 0.427879 0.905735 0.478984 0.253 Uiso 1 1 calc DR U . C 2 N4 N 0.6076(4) 0.7597(5) 0.7857(5) 0.193(5) Uani 1 1 d D U . . . H4 H 0.596155 0.753046 0.759368 0.232 Uiso 1 1 d R U . . . C145 C 0.5637(5) 0.8091(6) 0.8067(5) 0.191(5) Uani 1 1 d D U . . . C137 C 0.61156(16) 0.45341(19) 0.72171(18) 0.0447(14) Uani 1 1 d . . . . . H13G H 0.612808 0.479124 0.708789 0.054 Uiso 1 1 calc R U . . . H13H H 0.634049 0.437245 0.725294 0.054 Uiso 1 1 calc R U . . . N5 N 0.6012(5) 0.7008(6) 0.8814(4) 0.222(6) Uani 1 1 d D U . . . H5A H 0.596783 0.727956 0.882139 0.266 Uiso 1 1 d R U . . . H5B H 0.626584 0.696886 0.889609 0.266 Uiso 1 1 d R U . . . C140 C 0.5408(4) 0.6766(5) 0.8254(5) 0.131(4) Uani 1 1 d . U . . . C141 C 0.5811(4) 0.6860(5) 0.8415(5) 0.152(5) Uani 1 1 d D U . . . H14A H 0.594186 0.661175 0.839261 0.183 Uiso 1 1 calc R U . . . H14B H 0.584399 0.706336 0.823761 0.183 Uiso 1 1 calc R U . . . C142 C 0.7597(2) 1.0199(3) 0.8813(3) 0.110(4) Uani 1 1 d . U . . . H14C H 0.784083 1.029137 0.901403 0.166 Uiso 1 1 calc R U . . . H14D H 0.743159 1.043270 0.870168 0.166 Uiso 1 1 calc R U . . . H14E H 0.763429 1.005709 0.860310 0.166 Uiso 1 1 calc R U . . . N1 N 0.6522(4) 0.4932(4) 0.6510(4) 0.154(4) Uani 1 1 d . U . . . H1A H 0.665793 0.511769 0.644050 0.185 Uiso 1 1 d R U . . . H1B H 0.655393 0.468170 0.642233 0.185 Uiso 1 1 d R U . . . C122 C 0.8065(3) 0.6369(4) 0.6282(4) 0.130(4) Uani 1 1 d . U . . . H12H H 0.800441 0.608332 0.621925 0.195 Uiso 1 1 calc R U . . . H12I H 0.816828 0.640767 0.656893 0.195 Uiso 1 1 calc R U . . . H12J H 0.825075 0.645554 0.618735 0.195 Uiso 1 1 calc R U . . . Ti8 Ti 0.56291(4) 0.61947(12) 0.65525(8) 0.0436(10) Uani 0.797(11) 1 d . . P A 1 C61 C 0.6465(10) 0.4269(10) 0.9059(9) 0.078(10) Uani 0.269(16) 1 d . U P D 1 H61A H 0.664712 0.448916 0.917079 0.117 Uiso 0.269(16) 1 calc R U P D 1 H61B H 0.652494 0.404958 0.925203 0.117 Uiso 0.269(16) 1 calc R U P D 1 H61C H 0.621015 0.437034 0.899566 0.117 Uiso 0.269(16) 1 calc R U P D 1 C144 C 0.6096(13) 0.3769(11) 0.8516(12) 0.103(14) Uani 0.269(16) 1 d . . P D 1 H14F H 0.587337 0.392418 0.848904 0.154 Uiso 0.269(16) 1 calc R U P D 1 H14G H 0.615139 0.356358 0.872168 0.154 Uiso 0.269(16) 1 calc R U P D 1 H14H H 0.604691 0.363694 0.826415 0.154 Uiso 0.269(16) 1 calc R U P D 1 C17 C 0.3457(4) 0.8870(7) 0.4919(4) 0.069(6) Uani 0.48(2) 1 d . U P E 1 H17A H 0.358026 0.912695 0.491488 0.103 Uiso 0.48(2) 1 calc R U P E 1 H17B H 0.319077 0.888288 0.473146 0.103 Uiso 0.48(2) 1 calc R U P E 1 H17C H 0.358097 0.865010 0.484367 0.103 Uiso 0.48(2) 1 calc R U P E 1 N2 N 0.6399(4) 0.9922(5) 0.6365(4) 0.132(6) Uani 0.674(16) 1 d D U P B 1 H2D H 0.616719 1.004179 0.626005 0.159 Uiso 0.674(16) 1 d R U P B 1 H2E H 0.639219 0.969665 0.622123 0.159 Uiso 0.674(16) 1 d R U P B 1 C51 C 0.8207(6) 0.6505(8) 0.8904(6) 0.124(8) Uani 0.61(3) 1 d . U P F 1 H51A H 0.839455 0.637751 0.914329 0.186 Uiso 0.61(3) 1 calc R U P F 1 H51B H 0.799762 0.660740 0.895654 0.186 Uiso 0.61(3) 1 calc R U P F 1 H51C H 0.832384 0.673051 0.882719 0.186 Uiso 0.61(3) 1 calc R U P F 1 C77 C 0.3734(5) 0.7286(6) 0.5177(6) 0.103(7) Uani 0.56(2) 1 d . U P G 1 H77A H 0.358281 0.706986 0.521680 0.154 Uiso 0.56(2) 1 calc R U P G 1 H77B H 0.356703 0.749926 0.501351 0.154 Uiso 0.56(2) 1 calc R U P G 1 H77C H 0.390522 0.739822 0.543297 0.154 Uiso 0.56(2) 1 calc R U P G 1 C79 C 0.4104(7) 0.7441(8) 0.4776(8) 0.125(9) Uani 0.56(2) 1 d . U P G 1 H79A H 0.419659 0.764909 0.498226 0.187 Uiso 0.56(2) 1 calc R U P G 1 H79B H 0.388028 0.754262 0.455112 0.187 Uiso 0.56(2) 1 calc R U P G 1 H79C H 0.430077 0.737582 0.468991 0.187 Uiso 0.56(2) 1 calc R U P G 1 C109 C 0.4576(8) 0.8507(10) 0.4426(9) 0.124(8) Uani 0.477(15) 1 d . U P H 1 C115 C 0.4212(7) 1.0896(9) 0.5543(6) 0.121(8) Uani 0.527(17) 1 d D U P I 1 H11G H 0.445325 1.103281 0.560963 0.182 Uiso 0.527(17) 1 calc R U P I 1 H11H H 0.400448 1.108096 0.539461 0.182 Uiso 0.527(17) 1 calc R U P I 1 H11I H 0.419541 1.065682 0.538218 0.182 Uiso 0.527(17) 1 calc R U P I 1 C118 C 0.6213(7) 1.1790(7) 0.7129(9) 0.115(9) Uani 0.495(18) 1 d . U P J 1 H11J H 0.646058 1.165831 0.724613 0.173 Uiso 0.495(18) 1 calc R U P J 1 H11K H 0.624666 1.208417 0.715346 0.173 Uiso 0.495(18) 1 calc R U P J 1 H11L H 0.608352 1.171726 0.684892 0.173 Uiso 0.495(18) 1 calc R U P J 1 C125 C 0.4200(8) 1.1106(8) 0.6250(8) 0.133(9) Uani 0.527(17) 1 d . U P I 1 H12K H 0.421706 1.095673 0.648317 0.200 Uiso 0.527(17) 1 calc R U P I 1 H12L H 0.397005 1.127053 0.614698 0.200 Uiso 0.527(17) 1 calc R U P I 1 H12M H 0.442048 1.128275 0.632356 0.200 Uiso 0.527(17) 1 calc R U P I 1 C128 C 0.3764(5) 1.0591(8) 0.5827(7) 0.112(9) Uani 0.527(17) 1 d . . P I 1 H12N H 0.373074 1.032228 0.570676 0.168 Uiso 0.527(17) 1 d R U P I 1 H12O H 0.356484 1.077168 0.565126 0.168 Uiso 0.527(17) 1 d R U P I 1 H12P H 0.374794 1.057067 0.608106 0.168 Uiso 0.527(17) 1 d R U P I 1 C130 C 0.3324(4) 0.8374(5) 0.5319(6) 0.080(7) Uani 0.48(2) 1 d . U P E 1 H13I H 0.339586 0.818807 0.515813 0.120 Uiso 0.48(2) 1 calc R U P E 1 H13J H 0.304875 0.838970 0.521058 0.120 Uiso 0.48(2) 1 calc R U P E 1 H13K H 0.342523 0.827447 0.559109 0.120 Uiso 0.48(2) 1 calc R U P E 1 C132 C 0.4225(5) 0.8284(5) 0.4286(6) 0.123(9) Uani 0.477(15) 1 d D U P H 1 H13L H 0.423637 0.799809 0.422352 0.185 Uiso 0.477(15) 1 d R U P H 1 H13M H 0.404837 0.842589 0.404922 0.185 Uiso 0.477(15) 1 d R U P H 1 H13N H 0.413937 0.830809 0.449552 0.185 Uiso 0.477(15) 1 d R U P H 1 C133 C 0.4686(8) 0.8369(12) 0.4108(11) 0.164(11) Uani 0.477(15) 1 d D U P H 1 H13O H 0.475430 0.859966 0.398614 0.245 Uiso 0.477(15) 1 d R U P H 1 H13P H 0.447060 0.822716 0.390664 0.245 Uiso 0.477(15) 1 d R U P H 1 H13Q H 0.490120 0.818396 0.422054 0.245 Uiso 0.477(15) 1 d R U P H 1 C138 C 0.5558(5) 1.1845(5) 0.7016(6) 0.075(6) Uani 0.495(18) 1 d . U P J 1 H13R H 0.551932 1.180348 0.674228 0.112 Uiso 0.495(18) 1 calc R U P J 1 H13S H 0.554557 1.213485 0.706452 0.112 Uiso 0.495(18) 1 calc R U P J 1 H13T H 0.536049 1.170306 0.706183 0.112 Uiso 0.495(18) 1 calc R U P J 1 Ti8A Ti 0.56704(13) 0.5989(3) 0.6428(2) 0.028(3) Uani 0.203(11) 1 d . . P A 2 C63 C 0.6223(4) 0.4000(4) 0.8829(4) 0.083(5) Uani 0.731(16) 1 d . U P D 2 H63A H 0.617879 0.424329 0.895167 0.125 Uiso 0.731(16) 1 calc R U P D 2 H63B H 0.633611 0.379006 0.903032 0.125 Uiso 0.731(16) 1 calc R U P D 2 H63C H 0.598345 0.390157 0.862516 0.125 Uiso 0.731(16) 1 calc R U P D 2 C62 C 0.6622(4) 0.3728(4) 0.8523(4) 0.099(5) Uani 0.731(16) 1 d . . P D 2 H62A H 0.640687 0.357793 0.833040 0.148 Uiso 0.731(16) 1 calc R U P D 2 H62B H 0.675903 0.355806 0.875424 0.148 Uiso 0.731(16) 1 calc R U P D 2 H62C H 0.679080 0.380617 0.840252 0.148 Uiso 0.731(16) 1 calc R U P D 2 C19A C 0.3484(9) 0.9191(11) 0.5002(10) 0.150(12) Uani 0.52(2) 1 d . U P E 2 H19A H 0.360864 0.942784 0.516051 0.226 Uiso 0.52(2) 1 calc R U P E 2 H19B H 0.322357 0.925878 0.482335 0.226 Uiso 0.52(2) 1 calc R U P E 2 H19C H 0.361993 0.910615 0.484636 0.226 Uiso 0.52(2) 1 calc R U P E 2 C24A C 0.4096(8) 0.7088(9) 0.4534(7) 0.116(10) Uani 0.44(2) 1 d . U P G 2 H24A H 0.433922 0.722095 0.459978 0.174 Uiso 0.44(2) 1 calc R U P G 2 H24B H 0.389659 0.723629 0.432018 0.174 Uiso 0.44(2) 1 calc R U P G 2 H24C H 0.410648 0.680999 0.444902 0.174 Uiso 0.44(2) 1 calc R U P G 2 C35 C 0.6849(3) 0.4261(4) 0.8941(4) 0.149(5) Uani 1 1 d . U . K 2 H35A H 0.705301 0.417713 0.887259 0.224 Uiso 1 1 calc R U . K 2 H35B H 0.689721 0.415860 0.920419 0.224 Uiso 1 1 calc R U . K 2 H35C H 0.683563 0.455719 0.894163 0.224 Uiso 1 1 calc R U . K 2 C47 C 0.7979(5) 0.5812(6) 0.8738(7) 0.121(8) Uani 0.61(3) 1 d D U P F 2 H47A H 0.795957 0.557296 0.857662 0.181 Uiso 0.61(3) 1 calc R U P F 2 H47B H 0.774275 0.584717 0.876615 0.181 Uiso 0.61(3) 1 calc R U P F 2 H47C H 0.818789 0.577812 0.899960 0.181 Uiso 0.61(3) 1 calc R U P F 2 C50 C 0.8246(11) 0.6594(7) 0.8656(16) 0.176(18) Uani 0.39(3) 1 d D U P F 2 H50A H 0.851241 0.655626 0.883586 0.263 Uiso 0.39(3) 1 calc R U P F 2 H50B H 0.812369 0.675936 0.878490 0.263 Uiso 0.39(3) 1 calc R U P F 2 H50C H 0.822690 0.673037 0.841535 0.263 Uiso 0.39(3) 1 calc R U P F 2 C78 C 0.3990(7) 0.7510(8) 0.5005(8) 0.102(9) Uani 0.44(2) 1 d . U P G 2 H78A H 0.391490 0.754742 0.522155 0.153 Uiso 0.44(2) 1 calc R U P G 2 H78B H 0.380518 0.764109 0.476616 0.153 Uiso 0.44(2) 1 calc R U P G 2 H78C H 0.423886 0.763084 0.507747 0.153 Uiso 0.44(2) 1 calc R U P G 2 C80 C 0.3397(7) 0.8496(9) 0.4999(7) 0.128(10) Uani 0.52(2) 1 d . U P E 2 H80A H 0.361938 0.845065 0.494714 0.192 Uiso 0.52(2) 1 calc R U P E 2 H80B H 0.318841 0.859417 0.475763 0.192 Uiso 0.52(2) 1 calc R U P E 2 H80C H 0.332426 0.824170 0.508123 0.192 Uiso 0.52(2) 1 calc R U P E 2 C110 C 0.6487(5) 1.1704(6) 0.7510(6) 0.089(6) Uani 0.505(18) 1 d . U P J 2 H11M H 0.660942 1.157207 0.776833 0.133 Uiso 0.505(18) 1 calc R U P J 2 H11N H 0.655753 1.199043 0.753630 0.133 Uiso 0.505(18) 1 calc R U P J 2 H11O H 0.656919 1.157388 0.732443 0.133 Uiso 0.505(18) 1 calc R U P J 2 C113 C 0.4803(7) 0.9182(8) 0.4510(6) 0.126(8) Uani 0.523(15) 1 d . U P H 2 H11P H 0.490797 0.932577 0.476287 0.189 Uiso 0.523(15) 1 calc R U P H 2 H11Q H 0.465115 0.936954 0.429887 0.189 Uiso 0.523(15) 1 calc R U P H 2 H11R H 0.500909 0.907499 0.445502 0.189 Uiso 0.523(15) 1 calc R U P H 2 C116 C 0.3928(5) 1.0891(6) 0.6061(5) 0.070(6) Uani 0.473(17) 1 d D U P I 2 H11S H 0.380189 1.064934 0.609816 0.105 Uiso 0.473(17) 1 calc R U P I 2 H11T H 0.373924 1.107697 0.587943 0.105 Uiso 0.473(17) 1 calc R U P I 2 H11U H 0.406661 1.102442 0.631604 0.105 Uiso 0.473(17) 1 calc R U P I 2 C120 C 0.5842(7) 1.1860(6) 0.6960(5) 0.095(7) Uani 0.505(18) 1 d . U P J 2 H12Q H 0.594915 1.174042 0.679082 0.142 Uiso 0.505(18) 1 calc R U P J 2 H12R H 0.590684 1.214742 0.699953 0.142 Uiso 0.505(18) 1 calc R U P J 2 H12S H 0.556742 1.182901 0.683494 0.142 Uiso 0.505(18) 1 calc R U P J 2 C124 C 0.4601(8) 0.8652(7) 0.4177(5) 0.138(9) Uani 0.523(15) 1 d D U P H 2 H12T H 0.485171 0.867792 0.418029 0.207 Uiso 0.523(15) 1 calc R U P H 2 H12U H 0.441131 0.876352 0.392922 0.207 Uiso 0.523(15) 1 calc R U P H 2 H12V H 0.454655 0.836669 0.419771 0.207 Uiso 0.523(15) 1 calc R U P H 2 C126 C 0.4372(5) 1.1187(6) 0.5848(7) 0.084(6) Uani 0.473(17) 1 d . U P I 2 H12W H 0.456800 1.127035 0.610506 0.125 Uiso 0.473(17) 1 calc R U P I 2 H12X H 0.417763 1.139670 0.574784 0.125 Uiso 0.473(17) 1 calc R U P I 2 H12Y H 0.448446 1.114689 0.566197 0.125 Uiso 0.473(17) 1 calc R U P I 2 C127 C 0.4004(7) 1.0590(8) 0.5471(6) 0.104(8) Uani 0.473(17) 1 d . U P I 2 H12Z H 0.420111 1.053169 0.538341 0.156 Uiso 0.473(17) 1 calc R U P I 2 H H 0.382411 1.078397 0.528953 0.156 Uiso 0.473(17) 1 calc R U P I 2 HA H 0.387141 1.034000 0.547426 0.156 Uiso 0.473(17) 1 calc R U P I 2 C136 C 0.4592(5) 0.8886(6) 0.4526(4) 0.075(5) Uani 0.523(15) 1 d D U P H 2 C52 C 0.8098(7) 0.6156(10) 0.8951(4) 0.086(9) Uani 0.39(3) 1 d D U P F 3 H52A H 0.798312 0.590883 0.899348 0.129 Uiso 0.39(3) 1 calc R U P F 3 H52B H 0.797849 0.639212 0.900775 0.129 Uiso 0.39(3) 1 calc R U P F 3 H52C H 0.836846 0.615677 0.912656 0.129 Uiso 0.39(3) 1 calc R U P F 3 C75 C 0.3706(4) 0.6791(5) 0.4703(4) 0.179(7) Uani 1 1 d . U . L 3 H75A H 0.382184 0.653444 0.468186 0.268 Uiso 1 1 calc R U . L 3 H75B H 0.355596 0.689875 0.443824 0.268 Uiso 1 1 calc R U . L 3 H75C H 0.354339 0.674519 0.483802 0.268 Uiso 1 1 calc R U . L 3 O1A O 0.5267(5) 0.6367(9) 0.6294(10) 0.040(9) Uani 0.24(3) 1 d . . P A 2 N3 N 0.6756(7) 0.9965(9) 0.7248(9) 0.112(8) Uani 0.326(16) 1 d . U P B 2 H3A H 0.696895 1.008920 0.725946 0.135 Uiso 0.326(16) 1 d R U P B 2 H3B H 0.682374 0.974910 0.741576 0.135 Uiso 0.326(16) 1 d R U P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti1 0.0282(4) 0.0414(6) 0.0338(5) -0.0015(4) 0.0136(4) -0.0034(4) Ti2 0.0324(5) 0.0470(6) 0.0374(5) 0.0013(4) 0.0164(4) -0.0009(4) Ti3 0.0305(5) 0.0469(6) 0.0389(5) -0.0009(4) 0.0131(4) 0.0001(4) Ti4 0.0366(5) 0.0471(6) 0.0375(5) 0.0006(4) 0.0172(4) -0.0015(4) Ti5 0.0386(5) 0.0487(6) 0.0378(5) -0.0024(4) 0.0192(4) -0.0073(4) Ti6 0.0362(5) 0.0536(7) 0.0477(6) -0.0005(5) 0.0161(5) 0.0024(5) Ti7 0.0395(6) 0.0558(7) 0.0420(6) -0.0022(5) 0.0128(5) 0.0072(5) Na00 0.093(2) 0.103(3) 0.093(2) -0.001(2) 0.050(2) 0.004(2) Na01 0.088(2) 0.098(3) 0.111(3) -0.003(2) 0.045(2) -0.004(2) O0A 0.0337(18) 0.039(2) 0.0341(18) -0.0015(16) 0.0143(16) -0.0038(16) O00B 0.0342(19) 0.051(2) 0.0336(19) 0.0054(17) 0.0129(16) -0.0039(16) O00C 0.0355(19) 0.046(2) 0.043(2) 0.0010(17) 0.0228(17) 0.0016(17) O00D 0.0317(18) 0.043(2) 0.040(2) 0.0002(16) 0.0126(16) 0.0014(16) O00E 0.044(2) 0.052(2) 0.038(2) 0.0007(17) 0.0179(17) -0.0001(18) O00F 0.039(2) 0.047(2) 0.044(2) 0.0010(18) 0.0176(17) -0.0010(17) O00G 0.0331(18) 0.049(2) 0.036(2) 0.0007(17) 0.0133(16) -0.0043(17) O00H 0.0359(19) 0.064(3) 0.032(2) 0.0071(18) 0.0124(16) -0.0068(18) O00I 0.0294(18) 0.045(2) 0.040(2) -0.0067(17) 0.0117(16) -0.0058(15) O00J 0.0328(19) 0.047(2) 0.048(2) 0.0004(18) 0.0230(17) 0.0003(17) O00K 0.0337(18) 0.046(2) 0.039(2) 0.0050(16) 0.0174(16) -0.0022(16) O00L 0.0349(19) 0.050(2) 0.040(2) -0.0033(17) 0.0140(17) -0.0041(17) O00M 0.0339(19) 0.046(2) 0.043(2) 0.0021(17) 0.0153(17) -0.0043(16) O00N 0.0342(19) 0.058(3) 0.039(2) -0.0017(18) 0.0170(16) -0.0020(17) O00O 0.040(2) 0.045(2) 0.048(2) 0.0044(18) 0.0251(18) -0.0028(17) O00P 0.0373(19) 0.046(2) 0.039(2) -0.0013(17) 0.0154(16) -0.0004(17) O00Q 0.0349(19) 0.042(2) 0.047(2) 0.0019(17) 0.0207(17) -0.0009(16) O00R 0.0334(19) 0.051(2) 0.040(2) 0.0054(18) 0.0076(17) 0.0056(17) O00S 0.041(2) 0.050(2) 0.041(2) 0.0018(18) 0.0240(17) -0.0025(17) O00T 0.0336(19) 0.053(2) 0.040(2) 0.0012(18) 0.0119(16) 0.0015(17) O00U 0.0371(19) 0.053(2) 0.039(2) -0.0028(17) 0.0194(17) -0.0052(17) O00V 0.039(2) 0.048(3) 0.047(2) 0.0032(18) 0.0196(18) 0.0010(17) O00W 0.036(2) 0.053(2) 0.041(2) 0.0005(18) 0.0162(17) 0.0041(17) O00Y 0.048(2) 0.048(2) 0.045(2) -0.0001(18) 0.0215(18) -0.0076(18) O00Z 0.044(2) 0.058(3) 0.063(3) 0.008(2) 0.022(2) -0.003(2) O01A 0.064(3) 0.056(3) 0.059(3) 0.009(2) 0.033(2) 0.012(2) O1 0.033(3) 0.057(5) 0.057(7) 0.016(5) 0.009(3) -0.001(3) O02W 0.068(3) 0.076(4) 0.084(4) 0.012(3) 0.040(3) -0.004(3) O05A 0.105(5) 0.140(7) 0.122(6) 0.055(5) 0.054(5) 0.049(5) O05F 0.119(6) 0.171(8) 0.141(7) 0.021(6) 0.068(6) 0.031(6) O05S 0.158(8) 0.140(7) 0.188(9) -0.045(6) 0.120(7) -0.046(6) O06B 0.096(6) 0.309(15) 0.131(7) 0.068(8) 0.048(5) 0.006(7) O09 0.0332(18) 0.040(2) 0.041(2) -0.0026(17) 0.0201(16) 0.0025(16) O011 0.043(2) 0.062(3) 0.052(2) 0.002(2) 0.018(2) 0.000(2) O012 0.032(2) 0.069(3) 0.051(2) 0.007(2) 0.0088(18) 0.0028(19) O013 0.035(2) 0.062(3) 0.066(3) 0.007(2) 0.017(2) 0.0034(19) O014 0.053(3) 0.076(3) 0.072(3) -0.020(3) 0.033(3) -0.016(2) O015 0.058(3) 0.082(3) 0.044(2) 0.003(2) 0.018(2) 0.002(2) O17 0.272(12) 0.269(12) 0.249(11) 0.031(10) 0.123(10) -0.025(10) O018 0.069(3) 0.067(3) 0.046(2) 0.010(2) 0.020(2) 0.022(2) O019 0.064(3) 0.083(4) 0.065(3) 0.006(3) 0.029(3) -0.004(3) O056 0.130(7) 0.125(7) 0.172(8) -0.055(6) 0.080(6) -0.034(5) C01G 0.034(4) 0.042(5) 0.025(4) 0.000 0.002(3) 0.000 C01J 0.040(4) 0.050(5) 0.026(4) 0.000 0.004(3) 0.000 C01K 0.035(3) 0.047(4) 0.046(3) 0.005(3) 0.011(3) -0.004(3) C01M 0.029(3) 0.057(4) 0.033(3) -0.002(3) 0.016(2) -0.004(3) C01S 0.039(3) 0.067(4) 0.041(3) 0.003(3) 0.016(3) -0.004(3) C01T 0.044(3) 0.050(4) 0.049(3) 0.007(3) 0.025(3) 0.010(3) C01U 0.030(3) 0.055(4) 0.044(3) 0.011(3) 0.014(2) 0.002(2) C01Z 0.042(3) 0.046(4) 0.047(3) 0.000(3) 0.014(3) 0.002(3) C02G 0.044(3) 0.055(4) 0.047(4) -0.001(3) 0.004(3) 0.004(3) C02H 0.046(3) 0.063(4) 0.034(3) -0.010(3) 0.014(3) -0.020(3) C02K 0.042(3) 0.055(4) 0.048(3) 0.000(3) 0.024(3) 0.001(3) C02L 0.042(3) 0.040(3) 0.041(3) 0.003(2) 0.016(3) -0.014(2) C02N 0.042(3) 0.074(5) 0.045(3) -0.005(3) 0.021(3) -0.019(3) C02P 0.042(3) 0.045(4) 0.055(4) -0.004(3) 0.022(3) -0.001(3) C02Q 0.034(3) 0.063(4) 0.066(4) -0.009(3) 0.017(3) -0.003(3) C02Y 0.067(4) 0.063(5) 0.042(4) 0.007(3) 0.007(3) 0.006(4) C03A 0.042(3) 0.052(4) 0.053(4) 0.006(3) 0.023(3) 0.003(3) C03B 0.055(4) 0.056(4) 0.043(3) 0.003(3) 0.029(3) -0.006(3) C03C 0.046(3) 0.063(4) 0.053(4) 0.001(3) 0.021(3) 0.000(3) C03D 0.036(3) 0.051(4) 0.051(3) 0.003(3) 0.014(3) 0.003(3) C03F 0.048(3) 0.044(4) 0.055(4) -0.002(3) 0.019(3) -0.006(3) C03G 0.063(4) 0.048(4) 0.042(3) -0.004(3) 0.015(3) -0.015(3) C03I 0.041(3) 0.055(4) 0.054(4) 0.007(3) 0.023(3) -0.002(3) C03K 0.062(4) 0.054(4) 0.034(3) 0.003(3) 0.009(3) 0.008(3) C03L 0.034(3) 0.091(5) 0.056(4) -0.003(4) 0.020(3) -0.013(3) C03M 0.031(3) 0.085(5) 0.049(4) 0.003(3) 0.011(3) 0.000(3) C03N 0.056(4) 0.049(4) 0.041(3) 0.002(3) 0.012(3) -0.002(3) C03P 0.052(4) 0.062(4) 0.043(3) -0.009(3) 0.021(3) -0.011(3) C03S 0.042(3) 0.045(4) 0.053(4) 0.000(3) 0.001(3) -0.006(3) C03T 0.066(4) 0.068(5) 0.032(3) -0.012(3) 0.013(3) -0.017(4) C03U 0.123(8) 0.066(5) 0.054(4) 0.004(4) 0.001(5) 0.043(5) C03Y 0.057(4) 0.073(5) 0.048(4) -0.006(3) 0.034(3) -0.009(3) C04C 0.053(4) 0.121(7) 0.044(4) -0.005(4) 0.021(3) -0.034(4) C04H 0.054(4) 0.081(5) 0.060(5) 0.018(4) 0.029(4) 0.008(4) C04J 0.037(3) 0.073(5) 0.099(6) 0.004(4) 0.017(4) 0.002(3) C04K 0.093(6) 0.067(5) 0.054(4) 0.007(3) 0.036(4) 0.013(4) C04O 0.062(4) 0.082(5) 0.070(5) -0.010(4) 0.042(4) -0.019(4) C04P 0.052(4) 0.080(6) 0.129(8) -0.014(5) 0.046(5) 0.006(4) C33 0.070(5) 0.065(5) 0.105(6) 0.021(4) 0.039(4) -0.008(4) C04T 0.049(4) 0.077(6) 0.081(5) 0.011(4) -0.005(4) -0.022(4) C04X 0.069(4) 0.067(5) 0.058(4) -0.016(3) 0.040(4) -0.016(3) C04Z 0.034(4) 0.146(9) 0.062(5) -0.006(5) -0.001(3) 0.017(4) C5 0.035(3) 0.079(5) 0.045(3) -0.008(3) 0.014(3) -0.010(3) C05G 0.105(7) 0.099(7) 0.054(5) -0.006(4) -0.001(4) 0.044(6) C05K 0.072(6) 0.079(6) 0.130(9) 0.019(6) -0.027(6) 0.001(5) C05N 0.117(8) 0.125(8) 0.109(7) -0.015(6) 0.088(7) -0.028(6) C05W 0.104(7) 0.129(9) 0.061(5) -0.021(6) -0.008(5) -0.026(6) C05Z 0.183(12) 0.085(7) 0.065(6) 0.031(5) 0.042(7) 0.014(7) C6 0.036(3) 0.053(4) 0.042(3) -0.005(3) 0.014(3) -0.007(3) C06J 0.111(9) 0.226(16) 0.174(13) -0.025(12) 0.103(10) 0.028(10) C7 0.029(3) 0.060(4) 0.041(3) -0.002(3) 0.013(2) 0.000(3) C8 0.025(3) 0.062(4) 0.043(3) -0.006(3) 0.009(2) -0.004(2) C9 0.028(2) 0.047(3) 0.031(3) -0.004(2) 0.011(2) -0.005(2) C10 0.030(3) 0.058(4) 0.035(3) -0.007(3) 0.012(2) -0.005(2) C11 0.038(3) 0.053(4) 0.046(3) -0.004(3) 0.017(3) -0.004(3) C12 0.037(3) 0.052(4) 0.039(3) -0.004(3) 0.011(2) -0.007(3) C13 0.049(3) 0.048(4) 0.035(3) -0.003(3) 0.010(3) -0.002(3) C14 0.062(4) 0.045(4) 0.064(4) -0.011(3) 0.001(3) -0.004(3) C15 0.072(5) 0.057(5) 0.068(5) -0.003(4) 0.012(4) 0.012(4) C016 0.029(3) 0.038(4) 0.028(4) 0.000 0.003(3) 0.000 C16 0.064(4) 0.044(4) 0.056(4) 0.001(3) 0.027(3) 0.006(3) C017 0.025(3) 0.031(4) 0.037(4) 0.000 0.008(3) 0.000 C18 0.047(3) 0.039(3) 0.039(3) -0.002(2) 0.022(3) 0.001(2) C19 0.057(4) 0.053(4) 0.039(3) 0.002(3) 0.028(3) 0.003(3) C20 0.102(7) 0.052(5) 0.134(9) -0.012(5) 0.027(7) 0.004(5) C21 0.117(8) 0.054(5) 0.133(9) -0.009(6) -0.008(7) -0.010(5) C22 0.086(6) 0.064(6) 0.145(10) 0.020(6) 0.001(6) -0.006(5) C022 0.026(2) 0.052(4) 0.036(3) -0.003(3) 0.016(2) -0.008(2) C023 0.038(3) 0.055(4) 0.036(3) -0.004(3) 0.012(2) -0.013(3) C23 0.250(15) 0.094(8) 0.189(12) -0.042(8) 0.113(11) 0.017(9) C24 0.030(3) 0.058(4) 0.048(3) 0.008(3) 0.019(3) 0.004(3) C024 0.036(3) 0.058(4) 0.039(3) 0.007(3) 0.010(2) 0.003(3) C25 0.045(3) 0.061(4) 0.061(4) 0.002(3) 0.024(3) 0.003(3) C025 0.032(3) 0.057(4) 0.049(3) -0.003(3) 0.005(3) 0.000(3) C26 0.038(3) 0.078(5) 0.041(3) 0.017(3) 0.012(3) 0.006(3) C27 0.032(3) 0.070(4) 0.037(3) 0.010(3) 0.007(2) 0.005(3) C027 0.034(3) 0.053(4) 0.041(3) 0.001(3) 0.007(2) -0.001(3) C28 0.025(2) 0.058(4) 0.036(3) -0.004(3) 0.012(2) -0.005(2) C29 0.025(2) 0.056(4) 0.038(3) 0.007(3) 0.011(2) -0.004(2) C30 0.046(3) 0.083(5) 0.051(4) -0.014(3) 0.019(3) 0.003(3) C32 0.062(4) 0.075(5) 0.044(4) 0.001(3) 0.008(3) 0.002(4) C033 0.047(3) 0.054(4) 0.066(4) -0.008(3) 0.029(3) -0.004(3) C34 0.073(5) 0.092(6) 0.053(4) 0.027(4) 0.026(4) 0.028(4) C36 0.032(3) 0.057(4) 0.040(3) 0.004(3) 0.018(2) 0.000(2) C036 0.041(3) 0.059(4) 0.053(4) -0.001(3) 0.023(3) -0.002(3) C37 0.034(3) 0.048(3) 0.037(3) 0.001(2) 0.018(2) 0.001(2) C38 0.035(3) 0.070(4) 0.038(3) 0.002(3) 0.017(2) 0.001(3) C038 0.046(3) 0.051(4) 0.045(3) -0.007(3) 0.018(3) -0.013(3) C39 0.036(3) 0.069(4) 0.039(3) -0.009(3) 0.019(3) -0.001(3) C40 0.152(11) 0.110(9) 0.071(6) -0.003(6) -0.023(7) 0.035(8) C041 0.047(3) 0.077(5) 0.040(3) 0.009(3) 0.011(3) -0.011(3) C41 0.055(5) 0.248(14) 0.037(4) -0.005(6) 0.016(3) -0.019(6) C42 0.032(3) 0.084(5) 0.031(3) -0.005(3) 0.006(2) -0.002(3) C43 0.085(6) 0.118(7) 0.048(4) -0.007(4) 0.015(4) -0.039(5) C044 0.050(3) 0.062(4) 0.059(4) 0.000(3) 0.030(3) -0.015(3) C44 0.033(3) 0.069(4) 0.036(3) 0.002(3) 0.011(2) 0.001(3) C45 0.041(3) 0.070(4) 0.033(3) -0.002(3) 0.014(3) 0.003(3) C46 0.027(3) 0.054(4) 0.038(3) -0.007(3) 0.012(2) -0.003(2) C047 0.063(4) 0.069(5) 0.053(4) -0.001(3) 0.030(3) -0.007(3) C48 0.068(5) 0.145(9) 0.073(6) 0.018(6) 0.022(4) 0.025(6) C49 0.067(5) 0.150(7) 0.075(5) 0.013(5) 0.026(4) 0.030(5) C049 0.043(3) 0.063(5) 0.086(5) -0.014(4) 0.024(4) -0.008(3) C052 0.043(4) 0.064(5) 0.126(7) 0.001(5) 0.020(4) 0.005(3) C53 0.035(3) 0.173(9) 0.044(4) 0.009(5) 0.011(3) 0.014(4) C54 0.037(3) 0.071(4) 0.039(3) -0.006(3) 0.021(3) -0.014(3) C55 0.033(3) 0.129(7) 0.039(3) 0.009(4) 0.014(3) 0.006(4) C56 0.032(3) 0.152(8) 0.046(4) -0.002(4) 0.015(3) -0.013(4) C1 0.080(5) 0.103(7) 0.084(6) -0.008(5) 0.059(5) -0.011(5) C57 0.039(3) 0.047(3) 0.040(3) -0.004(3) 0.017(3) -0.005(2) C58 0.033(3) 0.071(4) 0.035(3) -0.005(3) 0.012(2) -0.013(3) C59 0.037(3) 0.080(5) 0.040(3) -0.011(3) 0.019(3) -0.020(3) C059 0.081(5) 0.095(6) 0.063(4) -0.029(4) 0.046(4) -0.039(4) C60 0.038(3) 0.095(6) 0.055(4) -0.001(4) 0.011(3) -0.017(3) C134 0.134(8) 0.232(11) 0.119(8) -0.015(8) 0.089(7) -0.057(8) C4 0.149(9) 0.121(8) 0.145(8) 0.028(7) 0.119(7) -0.008(7) C135 0.089(5) 0.106(6) 0.082(5) -0.013(4) 0.067(4) -0.022(5) C64 0.116(8) 0.186(12) 0.054(5) 0.023(6) 0.030(5) -0.071(8) C65 0.119(7) 0.080(6) 0.049(4) -0.015(4) 0.045(4) -0.009(5) C66 0.101(6) 0.063(5) 0.047(4) 0.000(3) 0.038(4) -0.004(4) C67 0.129(8) 0.093(7) 0.045(4) 0.005(4) 0.030(5) 0.012(6) C68 0.041(3) 0.048(4) 0.056(4) -0.003(3) 0.022(3) 0.004(3) C69 0.043(3) 0.051(4) 0.059(4) 0.000(3) 0.026(3) -0.001(3) C70 0.042(3) 0.060(4) 0.061(4) 0.005(3) 0.006(3) -0.011(3) C71 0.065(5) 0.083(6) 0.060(5) 0.012(4) -0.005(4) -0.017(4) C72 0.058(4) 0.067(5) 0.043(3) 0.012(3) 0.004(3) -0.018(3) C73 0.047(3) 0.056(4) 0.042(3) 0.001(3) 0.017(3) -0.003(3) C31 0.046(3) 0.053(4) 0.059(4) 0.007(3) 0.023(3) 0.011(3) C76 0.073(6) 0.116(9) 0.081(6) 0.033(6) -0.021(5) -0.037(6) C81 0.040(3) 0.067(5) 0.056(4) 0.001(3) 0.014(3) 0.003(3) C82 0.039(3) 0.094(6) 0.055(4) 0.001(4) 0.004(3) 0.018(4) C83 0.043(3) 0.081(5) 0.050(4) -0.002(3) 0.008(3) 0.005(3) C84 0.034(3) 0.064(4) 0.059(4) 0.006(3) 0.014(3) 0.000(3) C85 0.037(3) 0.067(4) 0.044(3) 0.009(3) 0.011(3) -0.007(3) C86 0.054(4) 0.139(7) 0.071(5) 0.035(5) 0.021(4) -0.011(4) C87 0.035(3) 0.094(6) 0.049(4) 0.000(4) 0.003(3) 0.006(3) C88 0.033(3) 0.086(5) 0.046(3) -0.002(3) 0.010(3) 0.009(3) C89 0.040(3) 0.064(4) 0.044(3) 0.003(3) 0.009(3) 0.014(3) C90 0.048(4) 0.124(8) 0.039(4) 0.000(4) 0.006(3) 0.034(4) C91 0.070(5) 0.080(6) 0.058(4) 0.018(4) 0.023(4) 0.035(4) C92 0.071(5) 0.069(5) 0.051(4) 0.017(3) 0.026(3) 0.023(4) C93 0.055(4) 0.055(4) 0.040(3) 0.004(3) 0.016(3) 0.008(3) C94 0.040(3) 0.060(4) 0.036(3) 0.006(3) 0.009(3) 0.008(3) C95 0.059(4) 0.054(4) 0.053(4) 0.008(3) 0.030(3) 0.013(3) C96 0.047(3) 0.052(4) 0.054(4) 0.001(3) 0.028(3) 0.003(3) C97 0.061(4) 0.055(4) 0.055(4) 0.010(3) 0.029(3) 0.008(3) C98 0.065(4) 0.051(4) 0.063(4) 0.005(3) 0.033(4) 0.001(3) C99 0.050(4) 0.061(5) 0.059(4) -0.002(3) 0.019(3) -0.004(3) C100 0.041(3) 0.052(4) 0.054(4) 0.004(3) 0.021(3) -0.003(3) C101 0.039(3) 0.051(4) 0.055(4) 0.007(3) 0.025(3) 0.007(3) C102 0.044(3) 0.049(4) 0.054(4) 0.005(3) 0.021(3) 0.001(3) C103 0.046(3) 0.046(4) 0.047(3) 0.001(3) 0.015(3) -0.002(3) C104 0.034(3) 0.052(4) 0.033(3) 0.002(2) 0.012(2) -0.004(2) C105 0.040(3) 0.058(4) 0.039(3) -0.004(3) 0.011(3) -0.005(3) C106 0.034(3) 0.059(4) 0.055(4) -0.001(3) 0.008(3) -0.002(3) C107 0.053(4) 0.058(4) 0.054(4) 0.001(3) 0.002(3) -0.013(3) C108 0.041(3) 0.052(4) 0.039(3) 0.004(3) 0.015(3) 0.003(3) C111 0.120(6) 0.061(5) 0.082(5) 0.012(4) 0.044(5) 0.014(4) C112 0.088(5) 0.163(8) 0.051(4) 0.012(5) 0.030(4) -0.016(5) C114 0.072(5) 0.179(8) 0.086(6) 0.051(6) 0.020(4) -0.008(5) C117 0.169(11) 0.053(6) 0.116(8) -0.008(5) 0.046(8) -0.005(6) C119 0.046(4) 0.209(11) 0.081(6) -0.029(7) 0.002(4) 0.036(6) C121 0.138(8) 0.112(8) 0.074(6) 0.005(5) 0.016(6) 0.065(7) C123 0.149(7) 0.203(9) 0.212(8) 0.023(8) 0.075(7) -0.036(7) C2 0.120(8) 0.206(12) 0.143(9) -0.087(8) 0.104(7) -0.070(8) C129 0.085(6) 0.097(7) 0.082(6) 0.024(5) 0.011(5) 0.046(5) C131 0.173(13) 0.173(12) 0.119(9) 0.051(9) 0.023(9) 0.006(10) N4 0.152(7) 0.205(9) 0.215(8) 0.024(8) 0.071(7) -0.036(7) C145 0.177(8) 0.203(8) 0.203(8) 0.022(7) 0.090(6) -0.023(7) C137 0.040(3) 0.046(4) 0.054(3) 0.001(3) 0.026(3) 0.007(3) N5 0.179(10) 0.281(13) 0.197(11) 0.004(11) 0.072(9) -0.023(10) C140 0.128(8) 0.137(8) 0.140(8) 0.011(7) 0.069(7) -0.008(6) C141 0.137(8) 0.164(8) 0.165(8) -0.025(7) 0.074(7) -0.016(7) C142 0.052(4) 0.097(7) 0.128(8) 0.026(6) -0.013(5) -0.034(4) N1 0.167(9) 0.167(9) 0.166(9) 0.054(8) 0.107(8) 0.074(8) C122 0.127(7) 0.145(9) 0.171(9) 0.007(7) 0.114(7) 0.030(7) Ti8 0.0344(7) 0.0521(19) 0.0407(10) 0.0051(12) 0.0126(6) -0.0078(7) C61 0.085(17) 0.073(16) 0.070(15) 0.002(12) 0.029(13) -0.001(13) C144 0.17(4) 0.07(2) 0.09(3) 0.02(2) 0.08(3) 0.03(2) C17 0.051(8) 0.097(14) 0.045(8) -0.002(8) 0.006(6) 0.010(8) N2 0.098(9) 0.132(11) 0.157(12) 0.026(9) 0.045(8) -0.004(8) C51 0.100(12) 0.161(16) 0.071(10) -0.008(10) -0.002(9) 0.032(11) C77 0.076(10) 0.087(11) 0.121(13) 0.024(9) 0.019(9) 0.015(8) C79 0.133(14) 0.117(15) 0.111(14) 0.053(12) 0.040(11) 0.012(11) C109 0.120(11) 0.138(12) 0.121(11) 0.022(8) 0.057(8) -0.006(8) C115 0.106(13) 0.122(16) 0.124(15) 0.046(13) 0.037(11) 0.027(12) C118 0.110(15) 0.097(13) 0.159(18) 0.030(12) 0.077(13) -0.027(11) C125 0.115(15) 0.099(14) 0.153(16) 0.014(12) 0.023(12) 0.037(12) C128 0.073(12) 0.15(2) 0.118(17) 0.058(16) 0.048(12) 0.065(14) C130 0.034(7) 0.081(11) 0.100(13) -0.041(9) 0.004(7) 0.004(7) C132 0.093(13) 0.148(16) 0.075(11) 0.031(11) -0.016(9) -0.034(11) C133 0.151(15) 0.161(16) 0.156(15) 0.016(13) 0.043(12) -0.001(13) C138 0.071(10) 0.039(8) 0.103(11) 0.020(7) 0.025(8) 0.017(7) Ti8A 0.025(2) 0.030(5) 0.029(3) -0.003(3) 0.0120(19) 0.001(2) C63 0.089(8) 0.105(10) 0.069(8) 0.041(7) 0.047(6) 0.048(7) C62 0.119(10) 0.107(10) 0.104(9) 0.076(8) 0.079(9) 0.077(8) C19A 0.143(18) 0.16(2) 0.139(17) 0.030(15) 0.053(13) 0.000(15) C24A 0.119(15) 0.123(17) 0.086(13) 0.022(12) 0.024(11) -0.022(13) C35 0.096(7) 0.170(11) 0.135(9) 0.076(9) 0.005(7) 0.028(7) C47 0.071(9) 0.157(16) 0.134(14) 0.074(12) 0.045(9) 0.051(10) C50 0.18(2) 0.21(3) 0.17(2) -0.012(17) 0.104(18) 0.073(17) C78 0.073(12) 0.105(15) 0.090(14) 0.038(12) -0.001(10) -0.004(10) C80 0.110(14) 0.150(17) 0.092(14) -0.013(13) 0.013(11) -0.012(13) C110 0.090(11) 0.087(11) 0.108(13) 0.002(9) 0.060(10) -0.021(9) C113 0.124(14) 0.177(17) 0.092(12) 0.073(11) 0.060(10) 0.022(12) C116 0.053(9) 0.082(12) 0.076(11) 0.035(9) 0.027(8) 0.027(9) C120 0.132(17) 0.065(10) 0.076(10) 0.006(8) 0.034(10) -0.005(10) C124 0.200(18) 0.133(15) 0.069(11) 0.069(11) 0.047(11) 0.027(13) C126 0.077(10) 0.084(12) 0.107(13) 0.053(10) 0.056(9) 0.050(9) C127 0.103(13) 0.122(15) 0.075(11) 0.044(10) 0.026(10) 0.060(12) C136 0.070(8) 0.092(9) 0.068(8) 0.008(6) 0.034(6) -0.008(7) C52 0.066(12) 0.098(17) 0.077(13) 0.010(11) 0.014(10) 0.012(11) C75 0.113(9) 0.184(12) 0.139(10) 0.050(9) -0.044(7) -0.021(9) O1A 0.033(9) 0.053(14) 0.035(16) 0.010(12) 0.015(9) -0.001(8) N3 0.079(11) 0.109(13) 0.136(13) 0.024(11) 0.034(10) -0.009(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 Ti5 3.2167(13) . ? Ti1 O0A 2.127(4) . ? Ti1 O00B 2.093(4) . ? Ti1 O00I 1.840(4) . ? Ti1 O00K 1.842(4) . ? Ti1 O00Q 1.796(4) . ? Ti1 O09 2.117(4) . ? Ti2 O00H 2.084(4) . ? Ti2 O00J 2.131(4) . ? Ti2 O00L 1.861(4) . ? Ti2 O00N 1.799(4) . ? Ti2 O00O 2.099(4) . ? Ti2 O00U 1.824(4) . ? Ti2 Ti8 3.0917(19) . ? Ti3 Ti6 3.2230(15) . ? Ti3 O00D 2.118(4) 2_656 ? Ti3 O00G 2.121(4) . ? Ti3 O00M 1.830(4) . ? Ti3 O00R 2.112(4) . ? Ti3 O00T 1.839(4) . ? Ti3 O00V 1.801(4) . ? Ti4 Ti7 3.1194(15) . ? Ti4 O00C 2.096(4) . ? Ti4 O00F 1.855(4) . ? Ti4 O00P 1.846(4) . ? Ti4 O00S 2.132(4) . ? Ti4 O00W 2.072(4) . ? Ti4 O00Y 1.800(4) . ? Ti5 Na01 3.596(4) . ? Ti5 O00B 2.028(4) . ? Ti5 O00E 1.882(4) . ? Ti5 O00K 2.172(4) . ? Ti5 O00U 1.973(4) . ? Ti5 O013 1.735(4) . ? Ti5 O014 2.116(5) . ? Ti5 Ti8 3.1092(17) . ? Ti5 Ti8A 3.206(6) . ? Ti6 Ti7 3.1244(15) . ? Ti6 Na00 3.583(4) 2_656 ? Ti6 O00P 1.967(4) . ? Ti6 O00R 2.015(4) . ? Ti6 O00T 2.167(4) . ? Ti6 O011 2.150(4) . ? Ti6 O012 1.891(4) . ? Ti6 O015 1.758(4) . ? Ti7 Na00 3.662(4) 2_656 ? Ti7 O00P 2.068(4) . ? Ti7 O00T 1.925(4) . ? Ti7 O00W 2.061(4) . ? Ti7 O00Z 2.162(4) . ? Ti7 O01A 1.822(5) . ? Ti7 O018 1.838(5) . ? Na00 Na00 3.677(7) 2_656 ? Na00 O00D 2.471(5) . ? Na00 O01A 2.581(6) 2_656 ? Na00 O05A 2.436(8) 2_656 ? Na00 O05A 2.379(8) . ? Na00 O05F 2.307(10) . ? Na00 O012 2.565(6) 2_656 ? Na01 Na01 3.715(8) 2_656 ? Na01 O0A 2.436(5) . ? Na01 O00E 2.598(5) . ? Na01 O02W 2.577(7) . ? Na01 O05S 2.323(9) . ? Na01 O056 2.419(10) . ? Na01 O056 2.488(10) 2_656 ? Na01 Ti8 3.702(6) . ? O0A C017 1.248(5) . ? O00B C29 1.385(7) . ? O00C C01M 1.253(7) . ? O00D C01G 1.252(5) . ? O00E C45 1.379(7) . ? O00F C02H 1.351(7) . ? O00G C01J 1.241(5) . ? O00H C023 1.397(7) . ? O00H Ti8 2.033(4) . ? O00H Ti8A 2.079(7) . ? O00I C9 1.379(6) . ? O00J C022 1.247(7) . ? O00K Ti8 1.907(4) . ? O00K Ti8A 2.026(7) . ? O00L C57 1.350(7) . ? O00M C104 1.379(6) . ? O00N C01U 1.376(7) . ? O00O C01M 1.236(7) . ? O00Q C18 1.364(7) . ? O00R C94 1.400(7) . ? O00S C022 1.248(7) . ? O00U Ti8 2.060(4) . ? O00U Ti8A 2.426(10) . ? O00V C101 1.325(7) . ? O00W C03D 1.388(7) . ? O00Y C03B 1.377(7) . ? O00Z C03I 1.243(7) . ? O1 C31 1.331(8) . ? O1 Ti8 1.839(10) . ? O02W Ti8 1.886(7) . ? O02W O1A 1.73(4) . ? O05A C145 1.235(19) . ? O05F H05A 0.9496 . ? O05F H05B 0.9468 . ? O05S H05C 0.8986 . ? O05S H05D 0.8978 . ? O06B C140 1.349(17) . ? O09 C016 1.241(5) . ? O011 C03I 1.261(7) . ? O012 C03M 1.360(7) . ? O014 C04H 1.214(8) . ? O17 C145 1.471(10) . ? O018 C024 1.386(7) . ? O019 C04H 1.271(9) . ? O019 Ti8 2.149(9) . ? O019 Ti8A 1.283(16) . ? O056 C140 1.239(16) . ? C01G C01J 1.538(12) . ? C01K C01Z 1.527(8) . ? C01K C02G 1.408(8) . ? C01K C024 1.367(9) . ? C01M C022 1.540(7) . ? C01S C01U 1.415(8) . ? C01S C02N 1.528(9) . ? C01S C03L 1.373(9) . ? C01T C01U 1.359(9) . ? C01T C03C 1.385(8) . ? C01T C03F 1.504(8) . ? C01Z H01A 0.9900 . ? C01Z H01B 0.9900 . ? C01Z C02P 1.498(9) . ? C02G H02G 0.9500 . ? C02G C02Y 1.388(10) . ? C02H C04C 1.396(9) . ? C02H C041 1.411(9) . ? C02K C03D 1.416(9) . ? C02K C033 1.401(8) . ? C02K C036 1.513(9) . ? C02L C03G 1.400(8) . ? C02L C03N 1.495(9) . ? C02L C023 1.394(8) . ? C02N H02A 0.9900 . ? C02N H02B 0.9900 . ? C02N C59 1.503(9) . ? C02P C03D 1.407(9) . ? C02P C025 1.408(8) . ? C02Q C025 1.397(9) . ? C02Q C033 1.376(10) . ? C02Q C049 1.536(9) . ? C02Y C03K 1.394(10) . ? C02Y C03U 1.565(10) . ? C03A C03B 1.399(9) . ? C03A C036 1.514(9) . ? C03A C047 1.396(9) . ? C03B C044 1.380(9) . ? C03C H03C 0.9500 . ? C03C C03Y 1.413(9) . ? C03F H03A 0.9900 . ? C03F H03B 0.9900 . ? C03F C038 1.539(9) . ? C03G H03G 0.9500 . ? C03G C03T 1.374(10) . ? C03I C33 1.541(10) . ? C03K H03K 0.9500 . ? C03K C027 1.385(8) . ? C03L H03L 0.9500 . ? C03L C03Y 1.390(9) . ? C03M C81 1.415(10) . ? C03M C84 1.393(10) . ? C03N H03D 0.9900 . ? C03N H03E 0.9900 . ? C03N C73 1.494(9) . ? C03P H03P 0.9500 . ? C03P C03T 1.391(10) . ? C03P C038 1.389(9) . ? C03S H03S 0.9500 . ? C03S C103 1.394(8) . ? C03S C107 1.362(9) . ? C03T C66 1.549(9) . ? C03U C05G 1.550(13) . ? C03U C05Z 1.534(16) . ? C03U C121 1.515(14) . ? C03Y C135 1.544(9) . ? C04C C059 1.501(12) . ? C04C C112 1.404(12) . ? C04H C04K 1.531(11) . ? C04H Ti8A 2.295(13) . ? C04J H04A 0.9800 . ? C04J H04B 0.9800 . ? C04J H04C 0.9800 . ? C04J C049 1.534(10) . ? C04K H04D 0.9900 . ? C04K H04E 0.9900 . ? C04K N1 1.580(13) . ? C04O C04X 1.442(10) . ? C04O C047 1.372(10) . ? C04O C1 1.538(10) . ? C04P H04F 0.9800 . ? C04P H04G 0.9800 . ? C04P H04H 0.9800 . ? C04P C049 1.503(11) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C33 H33C 0.9900 . ? C33 H33D 0.9900 . ? C33 N2 1.490(9) . ? C33 N3 1.69(3) . ? C04T C05K 1.516(12) . ? C04T C05W 1.577(15) . ? C04T C107 1.549(9) . ? C04T C142 1.530(13) . ? C04X H04X 0.9500 . ? C04X C044 1.361(9) . ? C04Z C82 1.523(9) . ? C04Z C119 1.550(13) . ? C04Z C17 1.449(18) . ? C04Z C130 1.54(2) . ? C04Z C19A 1.74(3) . ? C04Z C80 1.46(3) . ? C5 C6 1.538(8) . ? C5 C30 1.518(9) . ? C5 C32 1.524(10) . ? C5 C60 1.535(9) . ? C05G H05E 0.9800 . ? C05G H05F 0.9800 . ? C05G H05G 0.9800 . ? C05K H05H 0.9800 . ? C05K H05I 0.9800 . ? C05K H05J 0.9800 . ? C05N H05K 0.9800 . ? C05N H05L 0.9800 . ? C05N H05M 0.9800 . ? C05N C1 1.549(13) . ? C05W H05N 0.9800 . ? C05W H05O 0.9800 . ? C05W H05P 0.9800 . ? C05Z H05Q 0.9800 . ? C05Z H05R 0.9800 . ? C05Z H05S 0.9800 . ? C6 C7 1.367(9) . ? C6 C11 1.380(9) . ? C06J H06A 0.9800 . ? C06J H06B 0.9800 . ? C06J H06C 0.9800 . ? C06J C1 1.513(16) . ? C7 H7 0.9500 . ? C7 C8 1.412(8) . ? C8 C9 1.376(8) . ? C8 C68 1.518(9) . ? C9 C10 1.400(8) . ? C10 C11 1.402(8) . ? C10 C12 1.524(8) . ? C11 H11 0.9500 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.515(8) . ? C13 C14 1.407(9) . ? C13 C18 1.386(8) . ? C14 H14 0.9500 . ? C14 C15 1.383(10) . ? C15 C16 1.414(10) . ? C15 C20 1.526(12) . ? C016 C017 1.556(11) . ? C16 H16 0.9500 . ? C16 C19 1.373(9) . ? C18 C19 1.390(8) . ? C19 C137 1.499(9) . ? C20 C21 1.533(14) . ? C20 C22 1.601(16) . ? C20 C23 1.498(19) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C023 C038 1.389(9) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.395(9) . ? C24 C29 1.392(9) . ? C24 C137 1.547(8) . ? C024 C027 1.376(8) . ? C25 H25 0.9500 . ? C25 C26 1.390(9) . ? C025 H025 0.9500 . ? C26 C27 1.410(10) . ? C26 C34 1.547(9) . ? C27 H27 0.9500 . ? C27 C28 1.356(8) . ? C027 C108 1.529(8) . ? C28 C29 1.398(8) . ? C28 C36 1.528(8) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C033 H033 0.9500 . ? C34 C61 1.68(3) . ? C34 C144 1.76(5) . ? C34 C63 1.488(14) . ? C34 C62 1.482(14) . ? C34 C35 1.488(15) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C36 C37 1.496(8) . ? C036 H03F 0.9900 . ? C036 H03H 0.9900 . ? C37 C38 1.408(8) . ? C37 C45 1.406(9) . ? C38 H38 0.9500 . ? C38 C39 1.399(9) . ? C39 C42 1.561(8) . ? C39 C44 1.366(9) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C40 C42 1.505(13) . ? C041 C85 1.518(9) . ? C041 C86 1.345(10) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C41 C42 1.490(10) . ? C42 C43 1.515(10) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C044 C059 1.546(9) . ? C44 H44 0.9500 . ? C44 C46 1.410(8) . ? C45 C46 1.401(8) . ? C46 C58 1.472(9) . ? C047 H047 0.9500 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C48 C49 1.516(12) . ? C49 C53 1.532(11) . ? C49 C51 1.64(3) . ? C49 C47 1.474(9) . ? C49 C50 1.567(10) . ? C49 C52 1.444(10) . ? C049 C052 1.579(12) . ? C052 H05T 0.9800 . ? C052 H05U 0.9800 . ? C052 H05V 0.9800 . ? C53 C55 1.407(9) . ? C53 C56 1.376(11) . ? C54 C55 1.366(9) . ? C54 C57 1.416(8) . ? C54 C58 1.531(8) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C56 C59 1.415(10) . ? C1 C2 1.462(8) . ? C57 C59 1.390(8) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C059 H05W 0.9900 . ? C059 H05X 0.9900 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C134 H13A 0.9799 . ? C134 H13B 0.9802 . ? C134 H13C 0.9797 . ? C134 C135 1.438(15) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C4 C135 1.489(14) . ? C135 C122 1.493(15) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C64 C66 1.507(12) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C65 C66 1.528(11) . ? C66 C67 1.535(12) . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C68 C69 1.499(9) . ? C69 C70 1.369(9) . ? C69 C31 1.408(9) . ? C70 H70 0.9500 . ? C70 C71 1.416(11) . ? C71 C72 1.348(10) . ? C71 C76 1.572(12) . ? C72 H72 0.9500 . ? C72 C73 1.413(9) . ? C73 C31 1.397(9) . ? C31 O1A 1.61(3) . ? C76 C77 1.80(2) . ? C76 C79 1.44(2) . ? C76 C24A 1.67(3) . ? C76 C78 1.45(3) . ? C76 C75 1.479(16) . ? C81 C87 1.385(9) . ? C81 C88 1.510(10) . ? C82 C83 1.403(10) . ? C82 C87 1.379(11) . ? C83 H83 0.9500 . ? C83 C84 1.405(9) . ? C84 C85 1.520(9) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86 0.9500 . ? C86 C114 1.417(13) . ? C87 H87 0.9500 . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C88 C89 1.496(10) . ? C89 C90 1.392(10) . ? C89 C94 1.431(9) . ? C90 H90 0.9500 . ? C90 C91 1.415(12) . ? C91 C92 1.356(11) . ? C91 C129 1.534(10) . ? C92 H92 0.9500 . ? C92 C93 1.420(9) . ? C93 C94 1.369(9) . ? C93 C95 1.505(9) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C95 C96 1.528(9) . ? C96 C97 1.369(9) . ? C96 C101 1.414(9) . ? C97 H97 0.9500 . ? C97 C98 1.389(10) . ? C98 C99 1.393(10) . ? C98 C111 1.542(11) . ? C99 H99 0.9500 . ? C99 C100 1.391(10) . ? C100 C101 1.416(9) . ? C100 C102 1.517(9) . ? C102 H10A 0.9900 . ? C102 H10B 0.9900 . ? C102 C103 1.539(9) . ? C103 C104 1.399(8) . ? C104 C105 1.391(8) . ? C105 C106 1.408(8) . ? C105 C108 1.484(9) . ? C106 H106 0.9500 . ? C106 C107 1.390(10) . ? C108 H10C 0.9900 . ? C108 H10D 0.9900 . ? C111 C117 1.505(14) . ? C111 C118 1.44(2) . ? C111 C138 1.718(18) . ? C111 C110 1.77(2) . ? C111 C120 1.42(2) . ? C112 H112 0.9500 . ? C112 C114 1.423(15) . ? C114 C109 1.54(3) . ? C114 C136 1.80(2) . ? C117 H11A 0.9800 . ? C117 H11B 0.9800 . ? C117 H11C 0.9800 . ? C119 H11D 0.9800 . ? C119 H11E 0.9800 . ? C119 H11F 0.9800 . ? C121 H12C 0.9800 . ? C121 H12D 0.9800 . ? C121 H12E 0.9800 . ? C123 H12F 0.9900 . ? C123 H12G 0.9900 . ? C123 N4 1.434(9) . ? C123 C145 1.449(10) . ? C2 H2A 0.9798 . ? C2 H2B 0.9799 . ? C2 H2C 0.9798 . ? C129 C115 1.429(10) . ? C129 C125 1.70(3) . ? C129 C128 1.68(3) . ? C129 C116 1.440(9) . ? C129 C126 1.59(2) . ? C129 C127 1.57(3) . ? C131 H13D 0.9800 . ? C131 H13E 0.9800 . ? C131 H13F 0.9800 . ? C131 C136 1.40(2) . ? N4 H4 0.9179 . ? C137 H13G 0.9900 . ? C137 H13H 0.9900 . ? N5 H5A 0.9176 . ? N5 H5B 0.9172 . ? N5 C141 1.447(9) . ? C140 C141 1.467(19) . ? C141 H14A 0.9900 . ? C141 H14B 0.9900 . ? C142 H14C 0.9800 . ? C142 H14D 0.9800 . ? C142 H14E 0.9800 . ? N1 H1A 0.9200 . ? N1 H1B 0.9201 . ? C122 H12H 0.9800 . ? C122 H12I 0.9800 . ? C122 H12J 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C144 H14F 0.9800 . ? C144 H14G 0.9800 . ? C144 H14H 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? N2 H2D 0.9125 . ? N2 H2E 0.9121 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C109 C132 1.45(3) . ? C109 C133 1.50(4) . ? C115 H11G 0.9800 . ? C115 H11H 0.9800 . ? C115 H11I 0.9800 . ? C118 H11J 0.9800 . ? C118 H11K 0.9800 . ? C118 H11L 0.9800 . ? C125 H12K 0.9800 . ? C125 H12L 0.9800 . ? C125 H12M 0.9800 . ? C128 H12N 0.9798 . ? C128 H12O 0.9804 . ? C128 H12P 0.9800 . ? C130 H13I 0.9800 . ? C130 H13J 0.9800 . ? C130 H13K 0.9800 . ? C132 H13L 0.9801 . ? C132 H13M 0.9803 . ? C132 H13N 0.9806 . ? C133 H13O 0.9802 . ? C133 H13P 0.9801 . ? C133 H13Q 0.9801 . ? C138 H13R 0.9800 . ? C138 H13S 0.9800 . ? C138 H13T 0.9800 . ? Ti8A O1A 1.91(2) . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C19A H19A 0.9800 . ? C19A H19B 0.9800 . ? C19A H19C 0.9800 . ? C24A H24A 0.9800 . ? C24A H24B 0.9800 . ? C24A H24C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C110 H11M 0.9800 . ? C110 H11N 0.9800 . ? C110 H11O 0.9800 . ? C113 H11P 0.9800 . ? C113 H11Q 0.9800 . ? C113 H11R 0.9800 . ? C113 C136 1.30(3) . ? C116 H11S 0.9800 . ? C116 H11T 0.9800 . ? C116 H11U 0.9800 . ? C120 H12Q 0.9800 . ? C120 H12R 0.9800 . ? C120 H12S 0.9800 . ? C124 H12T 0.9800 . ? C124 H12U 0.9800 . ? C124 H12V 0.9800 . ? C124 C136 1.531(10) . ? C126 H12W 0.9800 . ? C126 H12X 0.9800 . ? C126 H12Y 0.9800 . ? C127 H12Z 0.9800 . ? C127 H 0.9800 . ? C127 HA 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? N3 H3A 0.9134 . ? N3 H3B 0.9133 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O0A Ti1 Ti5 88.33(10) . . ? O00B Ti1 Ti5 37.97(10) . . ? O00B Ti1 O0A 91.49(14) . . ? O00B Ti1 O09 85.34(14) . . ? O00I Ti1 Ti5 142.72(13) . . ? O00I Ti1 O0A 87.33(15) . . ? O00I Ti1 O00B 178.57(16) . . ? O00I Ti1 O00K 102.30(17) . . ? O00I Ti1 O09 93.60(15) . . ? O00K Ti1 Ti5 40.43(11) . . ? O00K Ti1 O0A 85.40(15) . . ? O00K Ti1 O00B 78.40(15) . . ? O00K Ti1 O09 155.29(16) . . ? O00Q Ti1 Ti5 99.21(12) . . ? O00Q Ti1 O0A 166.47(16) . . ? O00Q Ti1 O00B 87.71(16) . . ? O00Q Ti1 O00I 93.24(17) . . ? O00Q Ti1 O00K 107.63(17) . . ? O00Q Ti1 O09 90.00(15) . . ? O09 Ti1 Ti5 121.20(10) . . ? O09 Ti1 O0A 76.48(14) . . ? O00H Ti2 O00J 83.02(15) . . ? O00H Ti2 O00O 88.81(16) . . ? O00H Ti2 Ti8 40.71(11) . . ? O00J Ti2 Ti8 118.64(11) . . ? O00L Ti2 O00H 172.99(18) . . ? O00L Ti2 O00J 94.54(16) . . ? O00L Ti2 O00O 84.23(16) . . ? O00L Ti2 Ti8 137.83(14) . . ? O00N Ti2 O00H 93.41(17) . . ? O00N Ti2 O00J 88.10(16) . . ? O00N Ti2 O00L 93.08(17) . . ? O00N Ti2 O00O 164.07(17) . . ? O00N Ti2 O00U 103.23(18) . . ? O00N Ti2 Ti8 111.97(16) . . ? O00O Ti2 O00J 76.50(14) . . ? O00O Ti2 Ti8 79.64(14) . . ? O00U Ti2 O00H 77.99(16) . . ? O00U Ti2 O00J 158.34(16) . . ? O00U Ti2 O00L 103.08(17) . . ? O00U Ti2 O00O 92.67(16) . . ? O00U Ti2 Ti8 40.00(12) . . ? O00D Ti3 Ti6 88.02(11) 2_656 . ? O00D Ti3 O00G 76.39(14) 2_656 . ? O00G Ti3 Ti6 120.40(10) . . ? O00M Ti3 Ti6 142.47(13) . . ? O00M Ti3 O00D 88.14(15) . 2_656 ? O00M Ti3 O00G 94.78(16) . . ? O00M Ti3 O00R 179.47(18) . . ? O00M Ti3 O00T 102.43(17) . . ? O00R Ti3 Ti6 37.60(11) . . ? O00R Ti3 O00D 91.34(15) . 2_656 ? O00R Ti3 O00G 84.98(15) . . ? O00T Ti3 Ti6 40.05(12) . . ? O00T Ti3 O00D 85.79(16) . 2_656 ? O00T Ti3 O00G 154.78(16) . . ? O00T Ti3 O00R 77.64(16) . . ? O00V Ti3 Ti6 99.39(13) . . ? O00V Ti3 O00D 165.81(17) . 2_656 ? O00V Ti3 O00G 89.43(16) . . ? O00V Ti3 O00M 93.13(17) . . ? O00V Ti3 O00R 87.35(17) . . ? O00V Ti3 O00T 107.67(18) . . ? O00C Ti4 Ti7 80.08(11) . . ? O00C Ti4 O00S 76.61(14) . . ? O00F Ti4 Ti7 138.27(13) . . ? O00F Ti4 O00C 83.92(16) . . ? O00F Ti4 O00S 93.95(16) . . ? O00F Ti4 O00W 171.25(17) . . ? O00P Ti4 Ti7 39.70(11) . . ? O00P Ti4 O00C 93.40(16) . . ? O00P Ti4 O00F 104.04(17) . . ? O00P Ti4 O00S 158.46(16) . . ? O00P Ti4 O00W 78.17(16) . . ? O00S Ti4 Ti7 118.95(11) . . ? O00W Ti4 Ti7 40.85(10) . . ? O00W Ti4 O00C 87.51(15) . . ? O00W Ti4 O00S 82.32(15) . . ? O00Y Ti4 Ti7 111.09(14) . . ? O00Y Ti4 O00C 165.09(18) . . ? O00Y Ti4 O00F 93.06(18) . . ? O00Y Ti4 O00P 101.49(18) . . ? O00Y Ti4 O00S 89.08(17) . . ? O00Y Ti4 O00W 94.79(17) . . ? Ti1 Ti5 Na01 68.97(7) . . ? O00B Ti5 Ti1 39.42(10) . . ? O00B Ti5 Na01 88.74(13) . . ? O00B Ti5 O00K 72.78(14) . . ? O00B Ti5 O014 89.84(17) . . ? O00B Ti5 Ti8 109.32(11) . . ? O00B Ti5 Ti8A 103.89(16) . . ? O00E Ti5 Ti1 98.55(12) . . ? O00E Ti5 Na01 44.07(13) . . ? O00E Ti5 O00B 91.73(17) . . ? O00E Ti5 O00K 101.08(16) . . ? O00E Ti5 O00U 93.15(17) . . ? O00E Ti5 O014 178.35(18) . . ? O00E Ti5 Ti8 106.86(15) . . ? O00E Ti5 Ti8A 122.5(3) . . ? O00K Ti5 Ti1 33.37(10) . . ? O00K Ti5 Na01 58.31(12) . . ? O00K Ti5 Ti8 37.27(10) . . ? O00K Ti5 Ti8A 38.56(13) . . ? O00U Ti5 Ti1 109.95(11) . . ? O00U Ti5 Na01 74.21(13) . . ? O00U Ti5 O00B 149.35(15) . . ? O00U Ti5 O00K 76.59(15) . . ? O00U Ti5 O014 85.74(19) . . ? O00U Ti5 Ti8 40.61(12) . . ? O00U Ti5 Ti8A 49.1(2) . . ? O013 Ti5 Ti1 137.20(16) . . ? O013 Ti5 Na01 138.54(18) . . ? O013 Ti5 O00B 100.05(19) . . ? O013 Ti5 O00E 94.9(2) . . ? O013 Ti5 O00K 162.6(2) . . ? O013 Ti5 O00U 109.64(19) . . ? O013 Ti5 O014 84.3(2) . . ? O013 Ti5 Ti8 142.41(16) . . ? O013 Ti5 Ti8A 134.2(2) . . ? O014 Ti5 Ti1 82.99(12) . . ? O014 Ti5 Na01 136.51(16) . . ? O014 Ti5 O00K 79.87(17) . . ? O014 Ti5 Ti8 73.06(18) . . ? O014 Ti5 Ti8A 57.5(3) . . ? Ti8 Ti5 Ti1 70.18(4) . . ? Ti8 Ti5 Na01 66.56(11) . . ? Ti8A Ti5 Ti1 67.48(9) . . ? Ti8A Ti5 Na01 80.8(2) . . ? Ti3 Ti6 Na00 69.28(7) . 2_656 ? Ti7 Ti6 Ti3 70.17(3) . . ? Ti7 Ti6 Na00 65.78(7) . 2_656 ? O00P Ti6 Ti3 109.92(12) . . ? O00P Ti6 Ti7 40.45(11) . . ? O00P Ti6 Na00 73.91(13) . 2_656 ? O00P Ti6 O00R 149.67(16) . . ? O00P Ti6 O00T 76.81(15) . . ? O00P Ti6 O011 86.50(16) . . ? O00R Ti6 Ti3 39.75(11) . . ? O00R Ti6 Ti7 109.60(11) . . ? O00R Ti6 Na00 89.90(13) . 2_656 ? O00R Ti6 O00T 72.86(15) . . ? O00R Ti6 O011 88.84(17) . . ? O00T Ti6 Ti3 33.11(11) . . ? O00T Ti6 Ti7 37.42(10) . . ? O00T Ti6 Na00 58.50(12) . 2_656 ? O011 Ti6 Ti3 83.38(12) . . ? O011 Ti6 Ti7 74.81(12) . . ? O011 Ti6 Na00 137.55(14) . 2_656 ? O011 Ti6 O00T 80.74(16) . . ? O012 Ti6 Ti3 97.94(14) . . ? O012 Ti6 Ti7 105.81(13) . . ? O012 Ti6 Na00 43.48(14) . 2_656 ? O012 Ti6 O00P 93.23(18) . . ? O012 Ti6 O00R 92.04(18) . . ? O012 Ti6 O00T 100.47(17) . . ? O012 Ti6 O011 178.66(19) . . ? O015 Ti6 Ti3 138.10(17) . . ? O015 Ti6 Ti7 142.33(16) . . ? O015 Ti6 Na00 137.99(18) . 2_656 ? O015 Ti6 O00P 108.9(2) . . ? O015 Ti6 O00R 100.4(2) . . ? O015 Ti6 O00T 163.1(2) . . ? O015 Ti6 O011 83.7(2) . . ? O015 Ti6 O012 95.1(2) . . ? Ti4 Ti7 Ti6 72.12(4) . . ? Ti4 Ti7 Na00 92.52(7) . 2_656 ? Ti6 Ti7 Na00 63.14(7) . 2_656 ? O00P Ti7 Ti4 34.75(11) . . ? O00P Ti7 Ti6 38.11(11) . . ? O00P Ti7 Na00 71.16(12) . 2_656 ? O00P Ti7 O00Z 95.54(17) . . ? O00T Ti7 Ti4 114.85(12) . . ? O00T Ti7 Ti6 43.17(11) . . ? O00T Ti7 Na00 56.91(13) . 2_656 ? O00T Ti7 O00P 80.16(16) . . ? O00T Ti7 O00W 146.99(17) . . ? O00T Ti7 O00Z 80.21(17) . . ? O00W Ti7 Ti4 41.12(10) . . ? O00W Ti7 Ti6 106.23(11) . . ? O00W Ti7 Na00 128.79(13) . 2_656 ? O00W Ti7 O00P 73.70(15) . . ? O00W Ti7 O00Z 82.58(17) . . ? O00Z Ti7 Ti4 98.96(13) . . ? O00Z Ti7 Ti6 80.59(12) . . ? O00Z Ti7 Na00 136.32(14) . 2_656 ? O01A Ti7 Ti4 89.27(15) . . ? O01A Ti7 Ti6 100.78(15) . . ? O01A Ti7 Na00 40.99(15) . 2_656 ? O01A Ti7 O00P 90.43(18) . . ? O01A Ti7 O00T 95.10(18) . . ? O01A Ti7 O00W 104.76(18) . . ? O01A Ti7 O00Z 171.6(2) . . ? O01A Ti7 O018 91.7(2) . . ? O018 Ti7 Ti4 133.28(15) . . ? O018 Ti7 Ti6 152.26(16) . . ? O018 Ti7 Na00 117.45(17) . 2_656 ? O018 Ti7 O00P 167.83(19) . . ? O018 Ti7 O00T 111.57(19) . . ? O018 Ti7 O00W 94.19(18) . . ? O018 Ti7 O00Z 83.7(2) . . ? Ti6 Na00 Ti7 51.08(5) 2_656 2_656 ? Ti6 Na00 Na00 142.21(7) 2_656 2_656 ? Ti7 Na00 Na00 136.55(16) 2_656 2_656 ? O00D Na00 Ti6 75.15(13) . 2_656 ? O00D Na00 Ti7 85.51(13) . 2_656 ? O00D Na00 Na00 69.83(12) . 2_656 ? O00D Na00 O01A 103.50(19) . 2_656 ? O00D Na00 O012 86.19(18) . 2_656 ? O01A Na00 Ti6 76.60(13) 2_656 2_656 ? O01A Na00 Ti7 27.58(11) 2_656 2_656 ? O01A Na00 Na00 124.8(2) 2_656 2_656 ? O05A Na00 Ti6 130.0(3) . 2_656 ? O05A Na00 Ti6 141.3(3) 2_656 2_656 ? O05A Na00 Ti7 177.3(2) . 2_656 ? O05A Na00 Ti7 101.1(2) 2_656 2_656 ? O05A Na00 Na00 40.8(2) . 2_656 ? O05A Na00 Na00 39.65(19) 2_656 2_656 ? O05A Na00 O00D 76.4(2) 2_656 . ? O05A Na00 O00D 92.4(2) . . ? O05A Na00 O01A 152.4(3) . 2_656 ? O05A Na00 O01A 85.2(2) 2_656 2_656 ? O05A Na00 O05A 76.7(3) . 2_656 ? O05A Na00 O012 102.2(3) . 2_656 ? O05A Na00 O012 162.4(3) 2_656 2_656 ? O05F Na00 Ti6 105.5(2) . 2_656 ? O05F Na00 Ti7 92.6(2) . 2_656 ? O05F Na00 Na00 110.3(2) . 2_656 ? O05F Na00 O00D 176.9(3) . . ? O05F Na00 O01A 73.8(3) . 2_656 ? O05F Na00 O05A 101.7(3) . 2_656 ? O05F Na00 O05A 89.5(3) . . ? O05F Na00 O012 95.8(3) . 2_656 ? O012 Na00 Ti6 30.48(10) 2_656 2_656 ? O012 Na00 Ti7 79.46(12) 2_656 2_656 ? O012 Na00 Na00 131.22(18) 2_656 2_656 ? O012 Na00 O01A 101.34(18) 2_656 2_656 ? Ti5 Na01 Na01 143.34(7) . 2_656 ? Ti5 Na01 Ti8 50.40(7) . . ? O0A Na01 Ti5 75.47(13) . . ? O0A Na01 Na01 69.48(12) . 2_656 ? O0A Na01 O00E 87.13(17) . . ? O0A Na01 O02W 103.6(2) . . ? O0A Na01 O056 77.9(2) . 2_656 ? O0A Na01 Ti8 84.97(14) . . ? O00E Na01 Ti5 30.26(10) . . ? O00E Na01 Na01 134.97(19) . 2_656 ? O00E Na01 Ti8 78.46(13) . . ? O02W Na01 Ti5 76.48(15) . . ? O02W Na01 Na01 121.7(2) . 2_656 ? O02W Na01 O00E 100.56(19) . . ? O02W Na01 Ti8 28.36(14) . . ? O05S Na01 Ti5 105.1(3) . . ? O05S Na01 Na01 110.8(2) . 2_656 ? O05S Na01 O0A 174.4(3) . . ? O05S Na01 O00E 96.1(3) . . ? O05S Na01 O02W 71.4(3) . . ? O05S Na01 O056 98.8(4) . 2_656 ? O05S Na01 O056 90.1(3) . . ? O05S Na01 Ti8 91.2(3) . . ? O056 Na01 Ti5 133.8(3) . . ? O056 Na01 Ti5 140.0(3) 2_656 . ? O056 Na01 Na01 40.1(2) 2_656 2_656 ? O056 Na01 Na01 41.5(2) . 2_656 ? O056 Na01 O0A 93.4(3) . . ? O056 Na01 O00E 106.3(3) . . ? O056 Na01 O00E 164.9(3) 2_656 . ? O056 Na01 O02W 81.6(3) 2_656 . ? O056 Na01 O02W 148.8(3) . . ? O056 Na01 O056 76.7(4) . 2_656 ? O056 Na01 Ti8 174.9(3) . . ? O056 Na01 Ti8 98.3(3) 2_656 . ? Ti8 Na01 Na01 133.65(17) . 2_656 ? Ti1 O0A Na01 115.87(18) . . ? C017 O0A Ti1 115.4(4) . . ? C017 O0A Na01 126.3(4) . . ? Ti5 O00B Ti1 102.61(16) . . ? C29 O00B Ti1 129.5(3) . . ? C29 O00B Ti5 127.9(3) . . ? C01M O00C Ti4 116.6(3) . . ? Ti3 O00D Na00 115.21(18) 2_656 . ? C01G O00D Ti3 115.5(4) . 2_656 ? C01G O00D Na00 125.7(4) . . ? Ti5 O00E Na01 105.68(18) . . ? C45 O00E Ti5 129.0(4) . . ? C45 O00E Na01 124.5(3) . . ? C02H O00F Ti4 128.9(4) . . ? C01J O00G Ti3 116.4(4) . . ? C023 O00H Ti2 131.2(3) . . ? C023 O00H Ti8 131.4(3) . . ? C023 O00H Ti8A 116.3(4) . . ? Ti8 O00H Ti2 97.32(17) . . ? Ti8A O00H Ti2 110.0(3) . . ? C9 O00I Ti1 137.9(3) . . ? C022 O00J Ti2 115.5(3) . . ? Ti1 O00K Ti5 106.21(17) . . ? Ti1 O00K Ti8 152.0(2) . . ? Ti1 O00K Ti8A 134.4(4) . . ? Ti8 O00K Ti5 99.11(16) . . ? Ti8A O00K Ti5 99.51(19) . . ? C57 O00L Ti2 127.6(4) . . ? C104 O00M Ti3 137.2(3) . . ? C01U O00N Ti2 135.9(4) . . ? C01M O00O Ti2 116.5(3) . . ? Ti4 O00P Ti6 149.1(2) . . ? Ti4 O00P Ti7 105.56(18) . . ? Ti6 O00P Ti7 101.44(17) . . ? C18 O00Q Ti1 142.0(3) . . ? Ti6 O00R Ti3 102.65(16) . . ? C94 O00R Ti3 129.5(4) . . ? C94 O00R Ti6 127.8(3) . . ? C022 O00S Ti4 115.6(3) . . ? Ti3 O00T Ti6 106.85(18) . . ? Ti3 O00T Ti7 151.6(2) . . ? Ti7 O00T Ti6 99.41(17) . . ? Ti2 O00U Ti5 149.1(2) . . ? Ti2 O00U Ti8 105.32(18) . . ? Ti2 O00U Ti8A 105.9(2) . . ? Ti5 O00U Ti8 100.85(17) . . ? Ti5 O00U Ti8A 93.0(2) . . ? C101 O00V Ti3 141.5(4) . . ? Ti7 O00W Ti4 98.03(15) . . ? C03D O00W Ti4 132.0(4) . . ? C03D O00W Ti7 130.0(4) . . ? C03B O00Y Ti4 136.0(4) . . ? C03I O00Z Ti7 124.3(4) . . ? Ti7 O01A Na00 111.4(2) . 2_656 ? C31 O1 Ti8 138.2(11) . . ? Ti8 O02W Na01 111.2(2) . . ? O1A O02W Na01 134.0(6) . . ? Na00 O05A Na00 99.5(3) . 2_656 ? C145 O05A Na00 127.5(10) . . ? C145 O05A Na00 127.4(10) . 2_656 ? Na00 O05F H05A 113.6 . . ? Na00 O05F H05B 113.0 . . ? H05A O05F H05B 100.5 . . ? Na01 O05S H05C 110.9 . . ? Na01 O05S H05D 110.5 . . ? H05C O05S H05D 103.0 . . ? C016 O09 Ti1 116.3(4) . . ? C03I O011 Ti6 131.4(4) . . ? Ti6 O012 Na00 106.04(19) . 2_656 ? C03M O012 Ti6 128.5(4) . . ? C03M O012 Na00 125.0(4) . 2_656 ? C04H O014 Ti5 136.6(5) . . ? C024 O018 Ti7 138.9(4) . . ? C04H O019 Ti8 122.9(5) . . ? C04H O019 Ti8A 128.0(6) . . ? Na01 O056 Na01 98.4(4) . 2_656 ? C140 O056 Na01 127.2(9) . 2_656 ? C140 O056 Na01 132.1(9) . . ? O00D C01G O00D 127.4(7) . 2_656 ? O00D C01G C01J 116.3(4) 2_656 . ? O00D C01G C01J 116.3(4) . . ? O00G C01J O00G 129.5(8) . 2_656 ? O00G C01J C01G 115.2(4) 2_656 . ? O00G C01J C01G 115.2(4) . . ? C02G C01K C01Z 119.9(6) . . ? C024 C01K C01Z 121.5(5) . . ? C024 C01K C02G 118.5(6) . . ? O00C C01M C022 115.6(5) . . ? O00O C01M O00C 128.2(5) . . ? O00O C01M C022 116.2(5) . . ? C01U C01S C02N 121.4(5) . . ? C03L C01S C01U 116.5(6) . . ? C03L C01S C02N 121.3(6) . . ? C01U C01T C03C 119.7(6) . . ? C01U C01T C03F 119.2(5) . . ? C03C C01T C03F 120.7(6) . . ? O00N C01U C01S 117.9(5) . . ? C01T C01U O00N 119.3(5) . . ? C01T C01U C01S 122.8(5) . . ? C01K C01Z H01A 108.3 . . ? C01K C01Z H01B 108.3 . . ? H01A C01Z H01B 107.4 . . ? C02P C01Z C01K 116.0(5) . . ? C02P C01Z H01A 108.3 . . ? C02P C01Z H01B 108.3 . . ? C01K C02G H02G 119.6 . . ? C02Y C02G C01K 120.8(6) . . ? C02Y C02G H02G 119.6 . . ? O00F C02H C04C 119.6(6) . . ? O00F C02H C041 117.9(5) . . ? C04C C02H C041 122.5(6) . . ? C03D C02K C036 124.0(5) . . ? C033 C02K C03D 117.2(6) . . ? C033 C02K C036 118.8(5) . . ? C03G C02L C03N 119.3(6) . . ? C023 C02L C03G 118.4(6) . . ? C023 C02L C03N 122.3(5) . . ? C01S C02N H02A 106.8 . . ? C01S C02N H02B 106.8 . . ? H02A C02N H02B 106.6 . . ? C59 C02N C01S 122.2(6) . . ? C59 C02N H02A 106.8 . . ? C59 C02N H02B 106.8 . . ? C03D C02P C01Z 121.9(5) . . ? C03D C02P C025 118.7(6) . . ? C025 C02P C01Z 119.3(6) . . ? C025 C02Q C049 123.1(6) . . ? C033 C02Q C025 117.0(5) . . ? C033 C02Q C049 119.8(6) . . ? C02G C02Y C03K 117.5(6) . . ? C02G C02Y C03U 122.3(7) . . ? C03K C02Y C03U 119.7(6) . . ? C03B C03A C036 119.0(5) . . ? C047 C03A C03B 116.6(6) . . ? C047 C03A C036 124.3(6) . . ? O00Y C03B C03A 116.4(5) . . ? O00Y C03B C044 120.4(5) . . ? C044 C03B C03A 123.0(6) . . ? C01T C03C H03C 120.1 . . ? C01T C03C C03Y 119.7(6) . . ? C03Y C03C H03C 120.1 . . ? O00W C03D C02K 121.1(5) . . ? O00W C03D C02P 118.4(5) . . ? C02P C03D C02K 120.4(5) . . ? C01T C03F H03A 108.7 . . ? C01T C03F H03B 108.7 . . ? C01T C03F C038 114.1(5) . . ? H03A C03F H03B 107.6 . . ? C038 C03F H03A 108.7 . . ? C038 C03F H03B 108.7 . . ? C02L C03G H03G 118.5 . . ? C03T C03G C02L 123.0(6) . . ? C03T C03G H03G 118.5 . . ? O00Z C03I O011 126.1(6) . . ? O00Z C03I C33 117.3(6) . . ? O011 C03I C33 116.5(6) . . ? C02Y C03K H03K 118.8 . . ? C027 C03K C02Y 122.3(6) . . ? C027 C03K H03K 118.8 . . ? C01S C03L H03L 118.6 . . ? C01S C03L C03Y 122.8(6) . . ? C03Y C03L H03L 118.6 . . ? O012 C03M C81 119.4(6) . . ? O012 C03M C84 121.2(6) . . ? C84 C03M C81 119.3(6) . . ? C02L C03N H03D 108.0 . . ? C02L C03N H03E 108.0 . . ? H03D C03N H03E 107.2 . . ? C73 C03N C02L 117.4(5) . . ? C73 C03N H03D 108.0 . . ? C73 C03N H03E 108.0 . . ? C03T C03P H03P 118.9 . . ? C038 C03P H03P 118.9 . . ? C038 C03P C03T 122.2(6) . . ? C103 C03S H03S 118.4 . . ? C107 C03S H03S 118.4 . . ? C107 C03S C103 123.2(6) . . ? C03G C03T C03P 116.9(6) . . ? C03G C03T C66 122.9(7) . . ? C03P C03T C66 120.2(7) . . ? C05G C03U C02Y 107.3(7) . . ? C05Z C03U C02Y 111.5(8) . . ? C05Z C03U C05G 111.8(8) . . ? C121 C03U C02Y 109.9(8) . . ? C121 C03U C05G 106.8(9) . . ? C121 C03U C05Z 109.4(9) . . ? C03C C03Y C135 119.4(6) . . ? C03L C03Y C03C 118.5(6) . . ? C03L C03Y C135 122.0(6) . . ? C02H C04C C059 123.2(7) . . ? C02H C04C C112 116.3(7) . . ? C112 C04C C059 120.0(7) . . ? O014 C04H O019 123.7(8) . . ? O014 C04H C04K 121.1(7) . . ? O014 C04H Ti8A 97.5(6) . . ? O019 C04H C04K 114.9(7) . . ? O019 C04H Ti8A 26.1(4) . . ? C04K C04H Ti8A 140.8(6) . . ? H04A C04J H04B 109.5 . . ? H04A C04J H04C 109.5 . . ? H04B C04J H04C 109.5 . . ? C049 C04J H04A 109.5 . . ? C049 C04J H04B 109.5 . . ? C049 C04J H04C 109.5 . . ? C04H C04K H04D 110.1 . . ? C04H C04K H04E 110.1 . . ? C04H C04K N1 108.0(8) . . ? H04D C04K H04E 108.4 . . ? N1 C04K H04D 110.1 . . ? N1 C04K H04E 110.1 . . ? C04X C04O C1 120.6(6) . . ? C047 C04O C04X 117.7(6) . . ? C047 C04O C1 121.7(6) . . ? H04F C04P H04G 109.5 . . ? H04F C04P H04H 109.5 . . ? H04G C04P H04H 109.5 . . ? C049 C04P H04F 109.5 . . ? C049 C04P H04G 109.5 . . ? C049 C04P H04H 109.5 . . ? C03I C33 H33A 109.3 . . ? C03I C33 H33B 109.3 . . ? C03I C33 H33C 110.2 . . ? C03I C33 H33D 110.2 . . ? C03I C33 N3 107.6(11) . . ? H33A C33 H33B 107.9 . . ? H33C C33 H33D 108.5 . . ? N2 C33 C03I 111.8(8) . . ? N2 C33 H33A 109.3 . . ? N2 C33 H33B 109.3 . . ? N3 C33 H33C 110.2 . . ? N3 C33 H33D 110.2 . . ? C05K C04T C05W 107.5(9) . . ? C05K C04T C107 113.8(7) . . ? C05K C04T C142 110.8(9) . . ? C107 C04T C05W 106.6(7) . . ? C142 C04T C05W 109.5(8) . . ? C142 C04T C107 108.5(7) . . ? C04O C04X H04X 119.5 . . ? C044 C04X C04O 121.0(6) . . ? C044 C04X H04X 119.5 . . ? C82 C04Z C119 109.6(7) . . ? C82 C04Z C130 107.6(9) . . ? C82 C04Z C19A 102.2(12) . . ? C119 C04Z C19A 85.4(14) . . ? C17 C04Z C82 112.8(9) . . ? C17 C04Z C119 114.3(11) . . ? C17 C04Z C130 108.2(13) . . ? C130 C04Z C119 103.6(10) . . ? C80 C04Z C82 116.4(12) . . ? C80 C04Z C119 133.3(12) . . ? C80 C04Z C19A 92.3(18) . . ? C30 C5 C6 110.0(5) . . ? C30 C5 C32 107.1(6) . . ? C30 C5 C60 110.3(6) . . ? C32 C5 C6 112.5(6) . . ? C32 C5 C60 107.3(6) . . ? C60 C5 C6 109.6(5) . . ? C03U C05G H05E 109.5 . . ? C03U C05G H05F 109.5 . . ? C03U C05G H05G 109.5 . . ? H05E C05G H05F 109.5 . . ? H05E C05G H05G 109.5 . . ? H05F C05G H05G 109.5 . . ? C04T C05K H05H 109.5 . . ? C04T C05K H05I 109.5 . . ? C04T C05K H05J 109.5 . . ? H05H C05K H05I 109.5 . . ? H05H C05K H05J 109.5 . . ? H05I C05K H05J 109.5 . . ? H05K C05N H05L 109.5 . . ? H05K C05N H05M 109.5 . . ? H05L C05N H05M 109.5 . . ? C1 C05N H05K 109.5 . . ? C1 C05N H05L 109.5 . . ? C1 C05N H05M 109.5 . . ? C04T C05W H05N 109.5 . . ? C04T C05W H05O 109.5 . . ? C04T C05W H05P 109.5 . . ? H05N C05W H05O 109.5 . . ? H05N C05W H05P 109.5 . . ? H05O C05W H05P 109.5 . . ? C03U C05Z H05Q 109.5 . . ? C03U C05Z H05R 109.5 . . ? C03U C05Z H05S 109.5 . . ? H05Q C05Z H05R 109.5 . . ? H05Q C05Z H05S 109.5 . . ? H05R C05Z H05S 109.5 . . ? C7 C6 C5 122.4(6) . . ? C7 C6 C11 117.7(5) . . ? C11 C6 C5 119.5(6) . . ? H06A C06J H06B 109.5 . . ? H06A C06J H06C 109.5 . . ? H06B C06J H06C 109.5 . . ? C1 C06J H06A 109.5 . . ? C1 C06J H06B 109.5 . . ? C1 C06J H06C 109.5 . . ? C6 C7 H7 119.0 . . ? C6 C7 C8 121.9(6) . . ? C8 C7 H7 119.0 . . ? C7 C8 C68 119.9(5) . . ? C9 C8 C7 118.3(6) . . ? C9 C8 C68 121.5(5) . . ? O00I C9 C10 120.7(5) . . ? C8 C9 O00I 117.1(5) . . ? C8 C9 C10 122.1(5) . . ? C9 C10 C11 116.4(5) . . ? C9 C10 C12 123.3(5) . . ? C11 C10 C12 119.6(5) . . ? C6 C11 C10 123.5(6) . . ? C6 C11 H11 118.3 . . ? C10 C11 H11 118.3 . . ? C10 C12 H12A 106.8 . . ? C10 C12 H12B 106.8 . . ? H12A C12 H12B 106.7 . . ? C13 C12 C10 122.0(5) . . ? C13 C12 H12A 106.8 . . ? C13 C12 H12B 106.8 . . ? C14 C13 C12 120.1(6) . . ? C18 C13 C12 122.7(5) . . ? C18 C13 C14 116.4(6) . . ? C13 C14 H14 118.8 . . ? C15 C14 C13 122.3(6) . . ? C15 C14 H14 118.8 . . ? C14 C15 C16 117.7(7) . . ? C14 C15 C20 122.1(7) . . ? C16 C15 C20 120.2(7) . . ? O09 C016 O09 129.4(7) 2_656 . ? O09 C016 C017 115.3(4) . . ? O09 C016 C017 115.3(4) 2_656 . ? C15 C16 H16 118.9 . . ? C19 C16 C15 122.2(6) . . ? C19 C16 H16 118.9 . . ? O0A C017 O0A 128.7(7) 2_656 . ? O0A C017 C016 115.7(3) 2_656 . ? O0A C017 C016 115.7(3) . . ? O00Q C18 C13 118.0(5) . . ? O00Q C18 C19 118.2(5) . . ? C13 C18 C19 123.7(6) . . ? C16 C19 C18 117.2(6) . . ? C16 C19 C137 121.7(6) . . ? C18 C19 C137 121.0(6) . . ? C15 C20 C21 113.2(8) . . ? C15 C20 C22 108.5(8) . . ? C21 C20 C22 101.4(9) . . ? C23 C20 C15 107.7(10) . . ? C23 C20 C21 116.9(11) . . ? C23 C20 C22 108.7(10) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? O00J C022 O00S 129.1(5) . . ? O00J C022 C01M 115.3(5) . . ? O00S C022 C01M 115.6(5) . . ? C02L C023 O00H 118.2(5) . . ? C038 C023 O00H 121.8(5) . . ? C038 C023 C02L 120.0(5) . . ? C20 C23 H23A 109.5 . . ? C20 C23 H23B 109.5 . . ? C20 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C25 C24 C137 119.4(6) . . ? C29 C24 C25 117.8(6) . . ? C29 C24 C137 122.7(5) . . ? C01K C024 O018 121.7(5) . . ? C01K C024 C027 122.0(5) . . ? C027 C024 O018 116.3(5) . . ? C24 C25 H25 118.4 . . ? C26 C25 C24 123.1(6) . . ? C26 C25 H25 118.4 . . ? C02P C025 H025 118.9 . . ? C02Q C025 C02P 122.2(6) . . ? C02Q C025 H025 118.9 . . ? C25 C26 C27 116.0(6) . . ? C25 C26 C34 123.1(7) . . ? C27 C26 C34 120.8(6) . . ? C26 C27 H27 118.5 . . ? C28 C27 C26 123.0(6) . . ? C28 C27 H27 118.5 . . ? C03K C027 C108 121.0(6) . . ? C024 C027 C03K 117.8(6) . . ? C024 C027 C108 121.0(5) . . ? C27 C28 C29 119.1(6) . . ? C27 C28 C36 120.2(5) . . ? C29 C28 C36 120.6(5) . . ? O00B C29 C24 120.0(5) . . ? O00B C29 C28 119.1(5) . . ? C24 C29 C28 120.9(5) . . ? C5 C30 H30A 109.5 . . ? C5 C30 H30B 109.5 . . ? C5 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C5 C32 H32A 109.5 . . ? C5 C32 H32B 109.5 . . ? C5 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C02K C033 H033 117.8 . . ? C02Q C033 C02K 124.4(6) . . ? C02Q C033 H033 117.8 . . ? C26 C34 C61 110.2(12) . . ? C26 C34 C144 97.2(13) . . ? C61 C34 C144 95.2(19) . . ? C63 C34 C26 110.1(7) . . ? C63 C34 C35 111.5(10) . . ? C62 C34 C26 112.9(7) . . ? C62 C34 C63 112.2(9) . . ? C62 C34 C35 99.9(10) . . ? C35 C34 C26 109.9(8) . . ? C28 C36 H36A 109.0 . . ? C28 C36 H36B 109.0 . . ? H36A C36 H36B 107.8 . . ? C37 C36 C28 113.0(4) . . ? C37 C36 H36A 109.0 . . ? C37 C36 H36B 109.0 . . ? C02K C036 C03A 114.2(5) . . ? C02K C036 H03F 108.7 . . ? C02K C036 H03H 108.7 . . ? C03A C036 H03F 108.7 . . ? C03A C036 H03H 108.7 . . ? H03F C036 H03H 107.6 . . ? C38 C37 C36 120.0(5) . . ? C45 C37 C36 121.9(5) . . ? C45 C37 C38 118.1(5) . . ? C37 C38 H38 119.2 . . ? C39 C38 C37 121.5(6) . . ? C39 C38 H38 119.2 . . ? C03P C038 C03F 116.8(6) . . ? C023 C038 C03F 123.8(6) . . ? C023 C038 C03P 119.3(6) . . ? C38 C39 C42 118.0(6) . . ? C44 C39 C38 117.6(5) . . ? C44 C39 C42 124.4(5) . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C40 H40A 109.5 . . ? C42 C40 H40B 109.5 . . ? C42 C40 H40C 109.5 . . ? C02H C041 C85 117.8(5) . . ? C86 C041 C02H 119.3(7) . . ? C86 C041 C85 122.8(7) . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C42 C41 H41A 109.5 . . ? C42 C41 H41B 109.5 . . ? C42 C41 H41C 109.5 . . ? C40 C42 C39 109.5(6) . . ? C40 C42 C43 104.5(7) . . ? C41 C42 C39 110.4(5) . . ? C41 C42 C40 111.9(9) . . ? C41 C42 C43 109.0(7) . . ? C43 C42 C39 111.4(6) . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C03B C044 C059 120.5(5) . . ? C04X C044 C03B 118.7(6) . . ? C04X C044 C059 120.0(6) . . ? C39 C44 H44 117.7 . . ? C39 C44 C46 124.6(6) . . ? C46 C44 H44 117.7 . . ? O00E C45 C37 118.5(5) . . ? O00E C45 C46 119.3(5) . . ? C46 C45 C37 122.2(5) . . ? C44 C46 C58 121.8(5) . . ? C45 C46 C44 115.9(5) . . ? C45 C46 C58 122.1(5) . . ? C03A C047 H047 118.6 . . ? C04O C047 C03A 122.7(7) . . ? C04O C047 H047 118.6 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C49 C48 H48A 109.5 . . ? C49 C48 H48B 109.5 . . ? C49 C48 H48C 109.5 . . ? C48 C49 C53 114.4(7) . . ? C48 C49 C51 114.8(12) . . ? C48 C49 C50 90.4(8) . . ? C53 C49 C51 103.5(10) . . ? C53 C49 C50 89(2) . . ? C47 C49 C48 104.2(11) . . ? C47 C49 C53 116.5(10) . . ? C47 C49 C50 140(2) . . ? C52 C49 C48 125.2(12) . . ? C52 C49 C53 120.1(12) . . ? C02Q C049 C052 110.4(6) . . ? C04J C049 C02Q 109.0(6) . . ? C04J C049 C052 107.4(6) . . ? C04P C049 C02Q 109.1(6) . . ? C04P C049 C04J 110.6(7) . . ? C04P C049 C052 110.3(7) . . ? C049 C052 H05T 109.5 . . ? C049 C052 H05U 109.5 . . ? C049 C052 H05V 109.5 . . ? H05T C052 H05U 109.5 . . ? H05T C052 H05V 109.5 . . ? H05U C052 H05V 109.5 . . ? C55 C53 C49 119.1(7) . . ? C56 C53 C49 122.7(7) . . ? C56 C53 C55 118.1(6) . . ? C55 C54 C57 117.8(5) . . ? C55 C54 C58 123.0(5) . . ? C57 C54 C58 119.2(5) . . ? C53 C55 H55 118.9 . . ? C54 C55 C53 122.1(6) . . ? C54 C55 H55 118.9 . . ? C53 C56 H56 118.7 . . ? C53 C56 C59 122.6(6) . . ? C59 C56 H56 118.7 . . ? C04O C1 C05N 109.4(7) . . ? C06J C1 C04O 105.8(7) . . ? C06J C1 C05N 109.4(9) . . ? C2 C1 C04O 112.9(7) . . ? C2 C1 C05N 108.8(9) . . ? C2 C1 C06J 110.5(10) . . ? O00L C57 C54 116.9(5) . . ? O00L C57 C59 120.6(5) . . ? C59 C57 C54 122.3(5) . . ? C46 C58 C54 117.7(5) . . ? C46 C58 H58A 107.9 . . ? C46 C58 H58B 107.9 . . ? C54 C58 H58A 107.9 . . ? C54 C58 H58B 107.9 . . ? H58A C58 H58B 107.2 . . ? C56 C59 C02N 120.4(5) . . ? C57 C59 C02N 123.1(6) . . ? C57 C59 C56 116.5(6) . . ? C04C C059 C044 120.5(7) . . ? C04C C059 H05W 107.2 . . ? C04C C059 H05X 107.2 . . ? C044 C059 H05W 107.2 . . ? C044 C059 H05X 107.2 . . ? H05W C059 H05X 106.8 . . ? C5 C60 H60A 109.5 . . ? C5 C60 H60B 109.5 . . ? C5 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? H13A C134 H13B 109.5 . . ? H13A C134 H13C 109.5 . . ? H13B C134 H13C 109.5 . . ? C135 C134 H13A 109.3 . . ? C135 C134 H13B 109.4 . . ? C135 C134 H13C 109.6 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C135 C4 H4A 109.5 . . ? C135 C4 H4B 109.5 . . ? C135 C4 H4C 109.5 . . ? C134 C135 C03Y 112.5(7) . . ? C134 C135 C4 119.6(9) . . ? C134 C135 C122 102.8(10) . . ? C4 C135 C03Y 111.4(7) . . ? C4 C135 C122 100.4(9) . . ? C122 C135 C03Y 108.2(8) . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C66 C64 H64A 109.5 . . ? C66 C64 H64B 109.5 . . ? C66 C64 H64C 109.5 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C66 C65 H65A 109.5 . . ? C66 C65 H65B 109.5 . . ? C66 C65 H65C 109.5 . . ? C64 C66 C03T 108.6(6) . . ? C64 C66 C65 114.4(8) . . ? C64 C66 C67 106.6(8) . . ? C65 C66 C03T 109.1(6) . . ? C65 C66 C67 105.9(7) . . ? C67 C66 C03T 112.3(7) . . ? C66 C67 H67A 109.5 . . ? C66 C67 H67B 109.5 . . ? C66 C67 H67C 109.5 . . ? H67A C67 H67B 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C8 C68 H68A 107.6 . . ? C8 C68 H68B 107.6 . . ? H68A C68 H68B 107.0 . . ? C69 C68 C8 118.9(5) . . ? C69 C68 H68A 107.6 . . ? C69 C68 H68B 107.6 . . ? C70 C69 C68 122.5(6) . . ? C70 C69 C31 117.1(6) . . ? C31 C69 C68 119.9(6) . . ? C69 C70 H70 118.5 . . ? C69 C70 C71 122.9(6) . . ? C71 C70 H70 118.5 . . ? C70 C71 C76 120.8(7) . . ? C72 C71 C70 117.3(7) . . ? C72 C71 C76 121.2(7) . . ? C71 C72 H72 118.6 . . ? C71 C72 C73 122.8(7) . . ? C73 C72 H72 118.6 . . ? C72 C73 C03N 121.3(6) . . ? C31 C73 C03N 121.4(6) . . ? C31 C73 C72 117.1(6) . . ? O1 C31 C69 117.3(6) . . ? O1 C31 C73 120.4(6) . . ? C69 C31 O1A 118.6(8) . . ? C73 C31 C69 121.7(6) . . ? C73 C31 O1A 112.2(9) . . ? C71 C76 C77 105.0(9) . . ? C71 C76 C24A 106.2(13) . . ? C79 C76 C71 115.2(12) . . ? C79 C76 C77 102.4(17) . . ? C78 C76 C71 113.7(11) . . ? C78 C76 C24A 101.7(18) . . ? C75 C76 C71 110.1(9) . . ? C03M C81 C88 120.4(6) . . ? C87 C81 C03M 119.5(7) . . ? C87 C81 C88 120.0(6) . . ? C83 C82 C04Z 119.6(7) . . ? C87 C82 C04Z 123.1(7) . . ? C87 C82 C83 117.3(6) . . ? C82 C83 H83 119.0 . . ? C82 C83 C84 122.0(7) . . ? C84 C83 H83 119.0 . . ? C03M C84 C83 119.1(6) . . ? C03M C84 C85 121.2(5) . . ? C83 C84 C85 119.7(6) . . ? C041 C85 C84 116.9(6) . . ? C041 C85 H85A 108.1 . . ? C041 C85 H85B 108.1 . . ? C84 C85 H85A 108.1 . . ? C84 C85 H85B 108.1 . . ? H85A C85 H85B 107.3 . . ? C041 C86 H86 118.9 . . ? C041 C86 C114 122.1(9) . . ? C114 C86 H86 118.9 . . ? C81 C87 H87 118.7 . . ? C82 C87 C81 122.7(7) . . ? C82 C87 H87 118.7 . . ? C81 C88 H88A 108.7 . . ? C81 C88 H88B 108.7 . . ? H88A C88 H88B 107.6 . . ? C89 C88 C81 114.2(6) . . ? C89 C88 H88A 108.7 . . ? C89 C88 H88B 108.7 . . ? C90 C89 C88 121.3(6) . . ? C90 C89 C94 116.3(7) . . ? C94 C89 C88 122.3(5) . . ? C89 C90 H90 118.4 . . ? C89 C90 C91 123.2(7) . . ? C91 C90 H90 118.4 . . ? C90 C91 C129 118.9(8) . . ? C92 C91 C90 117.0(6) . . ? C92 C91 C129 123.9(8) . . ? C91 C92 H92 118.3 . . ? C91 C92 C93 123.4(7) . . ? C93 C92 H92 118.3 . . ? C92 C93 C95 119.6(6) . . ? C94 C93 C92 117.7(6) . . ? C94 C93 C95 122.6(6) . . ? O00R C94 C89 116.4(6) . . ? C93 C94 O00R 121.2(5) . . ? C93 C94 C89 122.3(6) . . ? C93 C95 H95A 108.8 . . ? C93 C95 H95B 108.8 . . ? C93 C95 C96 113.8(5) . . ? H95A C95 H95B 107.7 . . ? C96 C95 H95A 108.8 . . ? C96 C95 H95B 108.8 . . ? C97 C96 C95 122.7(6) . . ? C97 C96 C101 118.6(6) . . ? C101 C96 C95 118.6(6) . . ? C96 C97 H97 118.3 . . ? C96 C97 C98 123.4(6) . . ? C98 C97 H97 118.3 . . ? C97 C98 C99 117.0(6) . . ? C97 C98 C111 121.4(6) . . ? C99 C98 C111 121.5(7) . . ? C98 C99 H99 118.6 . . ? C100 C99 C98 122.9(7) . . ? C100 C99 H99 118.6 . . ? C99 C100 C101 117.9(6) . . ? C99 C100 C102 121.2(6) . . ? C101 C100 C102 119.9(6) . . ? O00V C101 C96 119.9(6) . . ? O00V C101 C100 120.1(5) . . ? C96 C101 C100 119.9(6) . . ? C100 C102 H10A 107.2 . . ? C100 C102 H10B 107.2 . . ? C100 C102 C103 120.4(5) . . ? H10A C102 H10B 106.8 . . ? C103 C102 H10A 107.2 . . ? C103 C102 H10B 107.2 . . ? C03S C103 C102 119.7(6) . . ? C03S C103 C104 116.7(5) . . ? C104 C103 C102 122.8(5) . . ? O00M C104 C103 120.7(5) . . ? O00M C104 C105 116.8(5) . . ? C105 C104 C103 122.5(5) . . ? C104 C105 C106 117.6(6) . . ? C104 C105 C108 121.1(5) . . ? C106 C105 C108 120.8(6) . . ? C105 C106 H106 119.5 . . ? C107 C106 C105 121.1(6) . . ? C107 C106 H106 119.5 . . ? C03S C107 C04T 121.5(6) . . ? C03S C107 C106 118.9(6) . . ? C106 C107 C04T 119.5(6) . . ? C027 C108 H10C 107.8 . . ? C027 C108 H10D 107.8 . . ? C105 C108 C027 118.1(5) . . ? C105 C108 H10C 107.8 . . ? C105 C108 H10D 107.8 . . ? H10C C108 H10D 107.1 . . ? C98 C111 C138 105.0(9) . . ? C98 C111 C110 101.7(8) . . ? C117 C111 C98 113.0(7) . . ? C117 C111 C138 93.0(10) . . ? C117 C111 C110 94.3(10) . . ? C118 C111 C98 113.4(12) . . ? C118 C111 C117 126.1(14) . . ? C118 C111 C138 100.1(14) . . ? C120 C111 C98 117.0(11) . . ? C120 C111 C117 120.3(12) . . ? C120 C111 C110 105.2(14) . . ? C04C C112 H112 118.6 . . ? C04C C112 C114 122.8(8) . . ? C114 C112 H112 118.6 . . ? C86 C114 C112 116.7(8) . . ? C86 C114 C109 125.8(13) . . ? C86 C114 C136 111.3(10) . . ? C112 C114 C109 113.1(14) . . ? C112 C114 C136 126.6(9) . . ? C111 C117 H11A 109.5 . . ? C111 C117 H11B 109.5 . . ? C111 C117 H11C 109.5 . . ? H11A C117 H11B 109.5 . . ? H11A C117 H11C 109.5 . . ? H11B C117 H11C 109.5 . . ? C04Z C119 H11D 109.5 . . ? C04Z C119 H11E 109.5 . . ? C04Z C119 H11F 109.5 . . ? H11D C119 H11E 109.5 . . ? H11D C119 H11F 109.5 . . ? H11E C119 H11F 109.5 . . ? C03U C121 H12C 109.5 . . ? C03U C121 H12D 109.5 . . ? C03U C121 H12E 109.5 . . ? H12C C121 H12D 109.5 . . ? H12C C121 H12E 109.5 . . ? H12D C121 H12E 109.5 . . ? H12F C123 H12G 104.7 . . ? N4 C123 H12F 101.7 . . ? N4 C123 H12G 101.7 . . ? N4 C123 C145 141.3(19) . . ? C145 C123 H12F 101.7 . . ? C145 C123 H12G 101.7 . . ? C1 C2 H2A 109.7 . . ? C1 C2 H2B 109.0 . . ? C1 C2 H2C 109.7 . . ? H2A C2 H2B 109.4 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C91 C129 C125 101.0(10) . . ? C91 C129 C128 109.3(10) . . ? C91 C129 C126 110.2(9) . . ? C91 C129 C127 105.4(10) . . ? C115 C129 C91 113.4(11) . . ? C115 C129 C125 123.4(18) . . ? C115 C129 C128 114.1(15) . . ? C128 C129 C125 93.3(15) . . ? C116 C129 C91 115.4(9) . . ? C116 C129 C126 105.1(12) . . ? C116 C129 C127 115.7(14) . . ? C127 C129 C126 104.4(14) . . ? H13D C131 H13E 109.5 . . ? H13D C131 H13F 109.5 . . ? H13E C131 H13F 109.5 . . ? C136 C131 H13D 109.5 . . ? C136 C131 H13E 109.5 . . ? C136 C131 H13F 109.5 . . ? C123 N4 H4 112.3 . . ? O05A C145 O17 134.1(18) . . ? O05A C145 C123 118.3(17) . . ? C123 C145 O17 103.3(17) . . ? C19 C137 C24 113.5(5) . . ? C19 C137 H13G 108.9 . . ? C19 C137 H13H 108.9 . . ? C24 C137 H13G 108.9 . . ? C24 C137 H13H 108.9 . . ? H13G C137 H13H 107.7 . . ? H5A N5 H5B 108.6 . . ? C141 N5 H5A 109.5 . . ? C141 N5 H5B 109.4 . . ? O06B C140 C141 117.6(15) . . ? O056 C140 O06B 121.5(14) . . ? O056 C140 C141 120.9(14) . . ? N5 C141 C140 120.8(14) . . ? N5 C141 H14A 107.1 . . ? N5 C141 H14B 107.1 . . ? C140 C141 H14A 107.1 . . ? C140 C141 H14B 107.1 . . ? H14A C141 H14B 106.8 . . ? C04T C142 H14C 109.5 . . ? C04T C142 H14D 109.5 . . ? C04T C142 H14E 109.5 . . ? H14C C142 H14D 109.5 . . ? H14C C142 H14E 109.5 . . ? H14D C142 H14E 109.5 . . ? C04K N1 H1A 109.7 . . ? C04K N1 H1B 110.3 . . ? H1A N1 H1B 108.4 . . ? C135 C122 H12H 109.5 . . ? C135 C122 H12I 109.5 . . ? C135 C122 H12J 109.5 . . ? H12H C122 H12I 109.5 . . ? H12H C122 H12J 109.5 . . ? H12I C122 H12J 109.5 . . ? Ti2 Ti8 Ti5 72.34(4) . . ? Ti2 Ti8 Na01 92.81(11) . . ? Ti5 Ti8 Na01 63.04(8) . . ? O00H Ti8 Ti2 41.97(11) . . ? O00H Ti8 Ti5 106.02(12) . . ? O00H Ti8 Na01 130.8(2) . . ? O00H Ti8 O00U 74.14(15) . . ? O00H Ti8 O019 80.7(2) . . ? O00K Ti8 Ti2 115.41(12) . . ? O00K Ti8 Ti5 43.62(11) . . ? O00K Ti8 Na01 56.00(16) . . ? O00K Ti8 O00H 146.8(2) . . ? O00K Ti8 O00U 80.78(16) . . ? O00K Ti8 O019 81.1(2) . . ? O00U Ti8 Ti2 34.68(11) . . ? O00U Ti8 Ti5 38.55(11) . . ? O00U Ti8 Na01 70.93(15) . . ? O00U Ti8 O019 96.8(2) . . ? O1 Ti8 Ti2 133.46(19) . . ? O1 Ti8 Ti5 152.4(3) . . ? O1 Ti8 Na01 116.3(4) . . ? O1 Ti8 O00H 94.4(3) . . ? O1 Ti8 O00K 111.0(2) . . ? O1 Ti8 O00U 168.1(2) . . ? O1 Ti8 O02W 91.5(5) . . ? O1 Ti8 O019 84.1(5) . . ? O02W Ti8 Ti2 88.8(2) . . ? O02W Ti8 Ti5 99.9(2) . . ? O02W Ti8 Na01 40.47(18) . . ? O02W Ti8 O00H 106.9(2) . . ? O02W Ti8 O00K 93.8(2) . . ? O02W Ti8 O00U 89.0(3) . . ? O02W Ti8 O019 171.5(2) . . ? O019 Ti8 Ti2 99.50(16) . . ? O019 Ti8 Ti5 81.18(17) . . ? O019 Ti8 Na01 136.41(16) . . ? C34 C61 H61A 109.5 . . ? C34 C61 H61B 109.5 . . ? C34 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C34 C144 H14F 109.5 . . ? C34 C144 H14G 109.5 . . ? C34 C144 H14H 109.5 . . ? H14F C144 H14G 109.5 . . ? H14F C144 H14H 109.5 . . ? H14G C144 H14H 109.5 . . ? C04Z C17 H17A 109.5 . . ? C04Z C17 H17B 109.5 . . ? C04Z C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C33 N2 H2D 108.9 . . ? C33 N2 H2E 109.6 . . ? H2D N2 H2E 109.2 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C76 C77 H77A 109.5 . . ? C76 C77 H77B 109.5 . . ? C76 C77 H77C 109.5 . . ? H77A C77 H77B 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C76 C79 H79A 109.5 . . ? C76 C79 H79B 109.5 . . ? C76 C79 H79C 109.5 . . ? H79A C79 H79B 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C132 C109 C114 118(2) . . ? C132 C109 C133 96(2) . . ? C133 C109 C114 124(2) . . ? C129 C115 H11G 109.5 . . ? C129 C115 H11H 109.5 . . ? C129 C115 H11I 109.5 . . ? H11G C115 H11H 109.5 . . ? H11G C115 H11I 109.5 . . ? H11H C115 H11I 109.5 . . ? C111 C118 H11J 109.5 . . ? C111 C118 H11K 109.5 . . ? C111 C118 H11L 109.5 . . ? H11J C118 H11K 109.5 . . ? H11J C118 H11L 109.5 . . ? H11K C118 H11L 109.5 . . ? C129 C125 H12K 109.5 . . ? C129 C125 H12L 109.5 . . ? C129 C125 H12M 109.5 . . ? H12K C125 H12L 109.5 . . ? H12K C125 H12M 109.5 . . ? H12L C125 H12M 109.5 . . ? C129 C128 H12N 109.3 . . ? C129 C128 H12O 109.5 . . ? C129 C128 H12P 109.7 . . ? H12N C128 H12O 109.5 . . ? H12N C128 H12P 109.5 . . ? H12O C128 H12P 109.5 . . ? C04Z C130 H13I 109.5 . . ? C04Z C130 H13J 109.5 . . ? C04Z C130 H13K 109.5 . . ? H13I C130 H13J 109.5 . . ? H13I C130 H13K 109.5 . . ? H13J C130 H13K 109.5 . . ? C109 C132 H13L 116.5 . . ? C109 C132 H13M 106.3 . . ? C109 C132 H13N 105.4 . . ? H13L C132 H13M 109.5 . . ? H13L C132 H13N 109.4 . . ? H13M C132 H13N 109.4 . . ? C109 C133 H13O 111.0 . . ? C109 C133 H13P 108.0 . . ? C109 C133 H13Q 109.4 . . ? H13O C133 H13P 109.5 . . ? H13O C133 H13Q 109.5 . . ? H13P C133 H13Q 109.4 . . ? C111 C138 H13R 109.5 . . ? C111 C138 H13S 109.5 . . ? C111 C138 H13T 109.5 . . ? H13R C138 H13S 109.5 . . ? H13R C138 H13T 109.5 . . ? H13S C138 H13T 109.5 . . ? O00H Ti8A Ti5 101.6(3) . . ? O00H Ti8A O00U 65.9(3) . . ? O00H Ti8A C04H 105.4(4) . . ? O00K Ti8A Ti5 41.93(14) . . ? O00K Ti8A O00H 133.8(6) . . ? O00K Ti8A O00U 70.0(3) . . ? O00K Ti8A C04H 86.2(3) . . ? O00U Ti8A Ti5 37.91(12) . . ? O019 Ti8A Ti5 92.2(3) . . ? O019 Ti8A O00H 104.9(5) . . ? O019 Ti8A O00K 103.8(5) . . ? O019 Ti8A O00U 112.5(4) . . ? O019 Ti8A C04H 25.9(3) . . ? O019 Ti8A O1A 145.8(13) . . ? C04H Ti8A Ti5 66.5(2) . . ? C04H Ti8A O00U 88.8(3) . . ? O1A Ti8A Ti5 117.4(12) . . ? O1A Ti8A O00H 86.6(7) . . ? O1A Ti8A O00K 89.5(8) . . ? O1A Ti8A O00U 101.7(13) . . ? O1A Ti8A C04H 166.6(10) . . ? C34 C63 H63A 109.5 . . ? C34 C63 H63B 109.5 . . ? C34 C63 H63C 109.5 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C34 C62 H62A 109.5 . . ? C34 C62 H62B 109.5 . . ? C34 C62 H62C 109.5 . . ? H62A C62 H62B 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C04Z C19A H19A 109.5 . . ? C04Z C19A H19B 109.5 . . ? C04Z C19A H19C 109.5 . . ? H19A C19A H19B 109.5 . . ? H19A C19A H19C 109.5 . . ? H19B C19A H19C 109.5 . . ? C76 C24A H24A 109.5 . . ? C76 C24A H24B 109.5 . . ? C76 C24A H24C 109.5 . . ? H24A C24A H24B 109.5 . . ? H24A C24A H24C 109.5 . . ? H24B C24A H24C 109.5 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C49 C47 H47A 109.5 . . ? C49 C47 H47B 109.5 . . ? C49 C47 H47C 109.5 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C76 C78 H78A 109.5 . . ? C76 C78 H78B 109.5 . . ? C76 C78 H78C 109.5 . . ? H78A C78 H78B 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C04Z C80 H80A 109.5 . . ? C04Z C80 H80B 109.5 . . ? C04Z C80 H80C 109.5 . . ? H80A C80 H80B 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C111 C110 H11M 109.5 . . ? C111 C110 H11N 109.5 . . ? C111 C110 H11O 109.5 . . ? H11M C110 H11N 109.5 . . ? H11M C110 H11O 109.5 . . ? H11N C110 H11O 109.5 . . ? H11P C113 H11Q 109.5 . . ? H11P C113 H11R 109.5 . . ? H11Q C113 H11R 109.5 . . ? C136 C113 H11P 109.5 . . ? C136 C113 H11Q 109.5 . . ? C136 C113 H11R 109.5 . . ? C129 C116 H11S 109.5 . . ? C129 C116 H11T 109.5 . . ? C129 C116 H11U 109.5 . . ? H11S C116 H11T 109.5 . . ? H11S C116 H11U 109.5 . . ? H11T C116 H11U 109.5 . . ? C111 C120 H12Q 109.5 . . ? C111 C120 H12R 109.5 . . ? C111 C120 H12S 109.5 . . ? H12Q C120 H12R 109.5 . . ? H12Q C120 H12S 109.5 . . ? H12R C120 H12S 109.5 . . ? H12T C124 H12U 109.5 . . ? H12T C124 H12V 109.5 . . ? H12U C124 H12V 109.5 . . ? C136 C124 H12T 109.5 . . ? C136 C124 H12U 109.5 . . ? C136 C124 H12V 109.5 . . ? C129 C126 H12W 109.5 . . ? C129 C126 H12X 109.5 . . ? C129 C126 H12Y 109.5 . . ? H12W C126 H12X 109.5 . . ? H12W C126 H12Y 109.5 . . ? H12X C126 H12Y 109.5 . . ? C129 C127 H12Z 109.5 . . ? C129 C127 H 109.5 . . ? C129 C127 HA 109.5 . . ? H12Z C127 H 109.5 . . ? H12Z C127 HA 109.5 . . ? H C127 HA 109.5 . . ? C131 C136 C114 114.5(12) . . ? C131 C136 C124 119.4(17) . . ? C113 C136 C114 114.7(15) . . ? C113 C136 C131 116.8(19) . . ? C113 C136 C124 95.4(18) . . ? C124 C136 C114 92.4(12) . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C76 C75 H75A 109.5 . . ? C76 C75 H75B 109.5 . . ? C76 C75 H75C 109.5 . . ? H75A C75 H75B 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? O02W O1A Ti8A 98.2(12) . . ? C31 O1A O02W 134.2(17) . . ? C31 O1A Ti8A 127(2) . . ? C33 N3 H3A 109.4 . . ? C33 N3 H3B 109.5 . . ? H3A N3 H3B 109.1 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti1 Ti5 O00E Na01 -47.39(17) . . . . ? Ti1 Ti5 O00E C45 122.1(5) . . . . ? Ti1 O0A C017 O0A -173.0(3) . . . 2_656 ? Ti1 O0A C017 C016 7.0(2) . . . . ? Ti1 O00B C29 C24 80.8(6) . . . . ? Ti1 O00B C29 C28 -98.9(5) . . . . ? Ti1 O00I C9 C8 -122.5(5) . . . . ? Ti1 O00I C9 C10 61.2(7) . . . . ? Ti1 O00Q C18 C13 77.7(7) . . . . ? Ti1 O00Q C18 C19 -99.5(6) . . . . ? Ti1 O09 C016 O09 173.6(3) . . . 2_656 ? Ti1 O09 C016 C017 -6.4(3) . . . . ? Ti2 O00H C023 C02L -109.7(5) . . . . ? Ti2 O00H C023 C038 69.1(7) . . . . ? Ti2 O00J C022 O00S 178.4(5) . . . . ? Ti2 O00J C022 C01M -1.1(6) . . . . ? Ti2 O00L C57 C54 -110.0(5) . . . . ? Ti2 O00L C57 C59 75.0(7) . . . . ? Ti2 O00N C01U C01S 80.7(7) . . . . ? Ti2 O00N C01U C01T -96.1(7) . . . . ? Ti2 O00O C01M O00C -178.1(4) . . . . ? Ti2 O00O C01M C022 2.4(6) . . . . ? Ti3 Ti6 O012 Na00 -48.22(18) . . . 2_656 ? Ti3 Ti6 O012 C03M 123.7(5) . . . . ? Ti3 O00D C01G O00D -176.6(3) 2_656 . . 2_656 ? Ti3 O00D C01G C01J 3.4(3) 2_656 . . . ? Ti3 O00G C01J O00G 177.2(3) . . . 2_656 ? Ti3 O00G C01J C01G -2.8(3) . . . . ? Ti3 O00M C104 C103 62.1(8) . . . . ? Ti3 O00M C104 C105 -119.9(5) . . . . ? Ti3 O00R C94 C89 -99.9(6) . . . . ? Ti3 O00R C94 C93 77.7(7) . . . . ? Ti3 O00V C101 C96 -100.7(7) . . . . ? Ti3 O00V C101 C100 78.9(8) . . . . ? Ti4 Ti7 O01A Na00 -94.67(19) . . . 2_656 ? Ti4 Ti7 O018 C024 -71.4(7) . . . . ? Ti4 O00C C01M O00O -178.6(5) . . . . ? Ti4 O00C C01M C022 0.9(6) . . . . ? Ti4 O00F C02H C04C 73.9(8) . . . . ? Ti4 O00F C02H C041 -109.5(6) . . . . ? Ti4 O00S C022 O00J 179.7(5) . . . . ? Ti4 O00S C022 C01M -0.8(6) . . . . ? Ti4 O00W C03D C02K 66.2(8) . . . . ? Ti4 O00W C03D C02P -116.0(6) . . . . ? Ti4 O00Y C03B C03A -95.9(7) . . . . ? Ti4 O00Y C03B C044 80.2(8) . . . . ? Ti5 Ti1 O00I C9 91.1(5) . . . . ? Ti5 Ti1 O00K Ti8 153.9(6) . . . . ? Ti5 Ti1 O00K Ti8A 121.7(5) . . . . ? Ti5 Ti1 O00Q C18 121.5(5) . . . . ? Ti5 O00B C29 C24 -96.9(5) . . . . ? Ti5 O00B C29 C28 83.4(5) . . . . ? Ti5 O00E C45 C37 -88.2(6) . . . . ? Ti5 O00E C45 C46 93.6(6) . . . . ? Ti5 O014 C04H O019 16.8(12) . . . . ? Ti5 O014 C04H C04K -156.0(5) . . . . ? Ti5 O014 C04H Ti8A 17.0(8) . . . . ? Ti6 Ti3 O00M C104 89.3(6) . . . . ? Ti6 Ti3 O00T Ti7 156.9(6) . . . . ? Ti6 Ti3 O00V C101 122.1(6) . . . . ? Ti6 Ti7 O01A Na00 -23.0(2) . . . 2_656 ? Ti6 Ti7 O018 C024 136.3(5) . . . . ? Ti6 O00R C94 C89 83.1(6) . . . . ? Ti6 O00R C94 C93 -99.4(6) . . . . ? Ti6 O011 C03I O00Z 19.8(10) . . . . ? Ti6 O011 C03I C33 -162.4(5) . . . . ? Ti6 O012 C03M C81 -88.5(7) . . . . ? Ti6 O012 C03M C84 95.7(7) . . . . ? Ti7 Ti4 O00F C02H 99.1(5) . . . . ? Ti7 Ti4 O00P Ti6 150.0(5) . . . . ? Ti7 Ti4 O00Y C03B 122.4(5) . . . . ? Ti7 Ti6 O012 Na00 23.3(2) . . . 2_656 ? Ti7 Ti6 O012 C03M -164.8(5) . . . . ? Ti7 O00W C03D C02K -111.1(6) . . . . ? Ti7 O00W C03D C02P 66.8(7) . . . . ? Ti7 O00Z C03I O011 -3.4(9) . . . . ? Ti7 O00Z C03I C33 178.9(5) . . . . ? Ti7 O018 C024 C01K 67.7(8) . . . . ? Ti7 O018 C024 C027 -112.3(6) . . . . ? Na00 Ti6 O012 C03M 171.9(6) 2_656 . . . ? Na00 Ti7 O018 C024 52.4(6) 2_656 . . . ? Na00 O00D C01G O00D 25.9(2) . . . 2_656 ? Na00 O00D C01G C01J -154.1(2) . . . . ? Na00 O05A C145 O17 -46(3) . . . . ? Na00 O05A C145 O17 166.3(17) 2_656 . . . ? Na00 O05A C145 C123 14(3) 2_656 . . . ? Na00 O05A C145 C123 162.1(12) . . . . ? Na00 O012 C03M C81 82.0(7) 2_656 . . . ? Na00 O012 C03M C84 -93.8(7) 2_656 . . . ? Na01 Ti5 O00E C45 169.5(6) . . . . ? Na01 O0A C017 O0A 25.3(2) . . . 2_656 ? Na01 O0A C017 C016 -154.7(2) . . . . ? Na01 O00E C45 C37 79.5(6) . . . . ? Na01 O00E C45 C46 -98.7(6) . . . . ? Na01 O02W Ti8 Ti2 -95.8(2) . . . . ? Na01 O02W Ti8 Ti5 -23.9(2) . . . . ? Na01 O02W Ti8 O00H -134.2(2) . . . . ? Na01 O02W Ti8 O00K 19.6(3) . . . . ? Na01 O02W Ti8 O00U -61.1(2) . . . . ? Na01 O02W Ti8 O1 130.8(3) . . . . ? Na01 O02W O1A C31 116.1(13) . . . . ? Na01 O02W O1A Ti8A -74.9(9) . . . . ? Na01 O056 C140 O06B 163.6(10) . . . . ? Na01 O056 C140 O06B 5(2) 2_656 . . . ? Na01 O056 C140 C141 -174.9(11) 2_656 . . . ? Na01 O056 C140 C141 -16(2) . . . . ? O0A Ti1 O00I C9 174.8(5) . . . . ? O0A Ti1 O00K Ti5 92.83(17) . . . . ? O0A Ti1 O00K Ti8 -113.3(5) . . . . ? O0A Ti1 O00K Ti8A -145.4(4) . . . . ? O0A Ti1 O00Q C18 -1.7(10) . . . . ? O00B Ti1 O00K Ti5 0.36(16) . . . . ? O00B Ti1 O00K Ti8 154.2(6) . . . . ? O00B Ti1 O00K Ti8A 122.1(4) . . . . ? O00B Ti1 O00Q C18 85.2(6) . . . . ? O00B Ti5 O00E Na01 -86.40(18) . . . . ? O00B Ti5 O00E C45 83.1(5) . . . . ? O00C Ti4 O00F C02H 166.7(5) . . . . ? O00C Ti4 O00P Ti6 -140.0(4) . . . . ? O00C Ti4 O00P Ti7 70.02(18) . . . . ? O00C Ti4 O00Y C03B -14.6(10) . . . . ? O00C C01M C022 O00J 179.5(5) . . . . ? O00C C01M C022 O00S 0.0(7) . . . . ? O00D Ti3 O00M C104 173.6(5) 2_656 . . . ? O00D Ti3 O00T Ti6 91.92(17) 2_656 . . . ? O00D Ti3 O00T Ti7 -111.1(5) 2_656 . . . ? O00D Ti3 O00V C101 1.3(11) 2_656 . . . ? O00D C01G C01J O00G -0.4(3) . . . 2_656 ? O00D C01G C01J O00G -0.4(3) 2_656 . . . ? O00D C01G C01J O00G 179.6(3) . . . . ? O00D C01G C01J O00G 179.6(3) 2_656 . . 2_656 ? O00E C45 C46 C44 175.7(5) . . . . ? O00E C45 C46 C58 0.3(9) . . . . ? O00F Ti4 O00P Ti6 -55.4(4) . . . . ? O00F Ti4 O00P Ti7 154.59(17) . . . . ? O00F Ti4 O00Y C03B -92.4(5) . . . . ? O00F C02H C04C C059 6.1(11) . . . . ? O00F C02H C04C C112 177.7(7) . . . . ? O00F C02H C041 C85 -3.0(9) . . . . ? O00F C02H C041 C86 177.5(7) . . . . ? O00G Ti3 O00M C104 -110.2(5) . . . . ? O00G Ti3 O00T Ti6 47.1(5) . . . . ? O00G Ti3 O00T Ti7 -155.9(4) . . . . ? O00G Ti3 O00V C101 1.3(6) . . . . ? O00H Ti2 O00N C01U 81.4(5) . . . . ? O00H Ti2 O00U Ti5 129.1(4) . . . . ? O00H Ti2 O00U Ti8 -17.8(2) . . . . ? O00H Ti2 O00U Ti8A 3.5(3) . . . . ? O00H C023 C038 C03F 0.5(9) . . . . ? O00H C023 C038 C03P -177.4(5) . . . . ? O00I Ti1 O00K Ti5 179.08(16) . . . . ? O00I Ti1 O00K Ti8 -27.0(6) . . . . ? O00I Ti1 O00K Ti8A -59.2(4) . . . . ? O00I Ti1 O00Q C18 -93.8(6) . . . . ? O00I C9 C10 C11 177.1(5) . . . . ? O00I C9 C10 C12 6.8(8) . . . . ? O00J Ti2 O00L C57 -114.4(4) . . . . ? O00J Ti2 O00N C01U -1.4(5) . . . . ? O00J Ti2 O00U Ti5 158.3(3) . . . . ? O00J Ti2 O00U Ti8 11.4(6) . . . . ? O00J Ti2 O00U Ti8A 32.8(6) . . . . ? O00K Ti1 O00I C9 90.1(5) . . . . ? O00K Ti1 O00Q C18 162.2(5) . . . . ? O00K Ti5 O00E Na01 -13.6(2) . . . . ? O00K Ti5 O00E C45 155.9(5) . . . . ? O00L Ti2 O00N C01U -95.9(5) . . . . ? O00L Ti2 O00U Ti5 -58.0(4) . . . . ? O00L Ti2 O00U Ti8 155.1(2) . . . . ? O00L Ti2 O00U Ti8A 176.4(3) . . . . ? O00L C57 C59 C02N 1.9(9) . . . . ? O00L C57 C59 C56 -178.8(6) . . . . ? O00M Ti3 O00T Ti6 179.08(17) . . . . ? O00M Ti3 O00T Ti7 -24.0(5) . . . . ? O00M Ti3 O00V C101 -93.4(6) . . . . ? O00M C104 C105 C106 179.6(5) . . . . ? O00M C104 C105 C108 -8.5(8) . . . . ? O00N Ti2 O00L C57 -26.1(4) . . . . ? O00N Ti2 O00U Ti5 38.4(5) . . . . ? O00N Ti2 O00U Ti8 -108.5(2) . . . . ? O00N Ti2 O00U Ti8A -87.2(3) . . . . ? O00O Ti2 O00L C57 169.7(4) . . . . ? O00O Ti2 O00N C01U -16.2(9) . . . . ? O00O Ti2 O00U Ti5 -142.7(4) . . . . ? O00O Ti2 O00U Ti8 70.4(2) . . . . ? O00O Ti2 O00U Ti8A 91.8(3) . . . . ? O00O C01M C022 O00J -0.9(7) . . . . ? O00O C01M C022 O00S 179.6(5) . . . . ? O00P Ti4 O00F C02H 74.7(5) . . . . ? O00P Ti4 O00Y C03B 162.6(5) . . . . ? O00P Ti6 O012 Na00 62.4(2) . . . 2_656 ? O00P Ti6 O012 C03M -125.7(5) . . . . ? O00P Ti7 O01A Na00 -59.9(2) . . . 2_656 ? O00P Ti7 O018 C024 -80.7(12) . . . . ? O00Q Ti1 O00I C9 -18.8(5) . . . . ? O00Q Ti1 O00K Ti5 -83.44(19) . . . . ? O00Q Ti1 O00K Ti8 70.4(6) . . . . ? O00Q Ti1 O00K Ti8A 38.3(4) . . . . ? O00Q C18 C19 C16 -175.5(5) . . . . ? O00Q C18 C19 C137 7.3(8) . . . . ? O00R Ti3 O00T Ti6 -0.38(16) . . . . ? O00R Ti3 O00T Ti7 156.6(5) . . . . ? O00R Ti3 O00V C101 86.3(6) . . . . ? O00R Ti6 O012 Na00 -87.7(2) . . . 2_656 ? O00R Ti6 O012 C03M 84.2(5) . . . . ? O00S Ti4 O00F C02H -117.2(5) . . . . ? O00S Ti4 O00P Ti6 158.8(3) . . . . ? O00S Ti4 O00P Ti7 8.8(5) . . . . ? O00S Ti4 O00Y C03B 1.5(5) . . . . ? O00T Ti3 O00M C104 88.3(5) . . . . ? O00T Ti3 O00V C101 162.5(6) . . . . ? O00T Ti6 O012 Na00 -14.8(2) . . . 2_656 ? O00T Ti6 O012 C03M 157.1(5) . . . . ? O00T Ti7 O01A Na00 20.2(2) . . . 2_656 ? O00T Ti7 O018 C024 115.3(6) . . . . ? O00U Ti2 O00L C57 78.2(4) . . . . ? O00U Ti2 O00N C01U 159.9(5) . . . . ? O00U Ti5 O00E Na01 63.33(19) . . . . ? O00U Ti5 O00E C45 -127.2(5) . . . . ? O00V Ti3 O00M C104 -20.6(5) . . . . ? O00V Ti3 O00T Ti6 -83.5(2) . . . . ? O00V Ti3 O00T Ti7 73.4(5) . . . . ? O00W Ti4 O00P Ti6 133.3(4) . . . . ? O00W Ti4 O00P Ti7 -16.72(17) . . . . ? O00W Ti4 O00Y C03B 83.7(5) . . . . ? O00W Ti7 O01A Na00 -133.2(2) . . . 2_656 ? O00W Ti7 O018 C024 -85.8(6) . . . . ? O00Y Ti4 O00F C02H -27.9(5) . . . . ? O00Y Ti4 O00P Ti6 40.7(4) . . . . ? O00Y Ti4 O00P Ti7 -109.27(19) . . . . ? O00Y C03B C044 C04X 178.5(6) . . . . ? O00Y C03B C044 C059 -11.3(10) . . . . ? O00Z Ti7 O018 C024 -167.9(6) . . . . ? O00Z C03I C33 N2 143.1(9) . . . . ? O00Z C03I C33 N3 -41.8(13) . . . . ? O01A Ti7 O018 C024 19.1(6) . . . . ? O06B C140 C141 N5 13(3) . . . . ? O09 Ti1 O00I C9 -109.0(5) . . . . ? O09 Ti1 O00K Ti5 50.2(4) . . . . ? O09 Ti1 O00K Ti8 -155.9(4) . . . . ? O09 Ti1 O00K Ti8A 172.0(4) . . . . ? O09 Ti1 O00Q C18 -0.2(6) . . . . ? O09 C016 C017 O0A -0.5(2) 2_656 . . 2_656 ? O09 C016 C017 O0A 179.5(2) 2_656 . . . ? O09 C016 C017 O0A 179.5(2) . . . 2_656 ? O09 C016 C017 O0A -0.5(2) . . . . ? O011 C03I C33 N2 -34.8(11) . . . . ? O011 C03I C33 N3 140.3(11) . . . . ? O012 C03M C81 C87 -175.3(6) . . . . ? O012 C03M C81 C88 3.3(10) . . . . ? O012 C03M C84 C83 174.3(6) . . . . ? O012 C03M C84 C85 -4.7(10) . . . . ? O013 Ti5 O00E Na01 173.4(2) . . . . ? O013 Ti5 O00E C45 -17.1(5) . . . . ? O014 C04H C04K N1 -40.6(10) . . . . ? O015 Ti6 O012 Na00 171.7(2) . . . 2_656 ? O015 Ti6 O012 C03M -16.4(6) . . . . ? O018 Ti7 O01A Na00 132.0(2) . . . 2_656 ? O018 C024 C027 C03K -169.4(6) . . . . ? O018 C024 C027 C108 16.9(8) . . . . ? O019 C04H C04K N1 145.9(7) . . . . ? O056 C140 C141 N5 -167.0(17) . . . . ? C01K C01Z C02P C03D -105.0(7) . . . . ? C01K C01Z C02P C025 79.8(7) . . . . ? C01K C02G C02Y C03K 4.9(10) . . . . ? C01K C02G C02Y C03U 176.7(8) . . . . ? C01K C024 C027 C03K 10.6(9) . . . . ? C01K C024 C027 C108 -163.2(5) . . . . ? C01S C02N C59 C56 86.1(8) . . . . ? C01S C02N C59 C57 -94.5(8) . . . . ? C01S C03L C03Y C03C 3.4(11) . . . . ? C01S C03L C03Y C135 179.2(8) . . . . ? C01T C03C C03Y C03L -2.8(10) . . . . ? C01T C03C C03Y C135 -178.7(7) . . . . ? C01T C03F C038 C03P 82.6(7) . . . . ? C01T C03F C038 C023 -95.4(7) . . . . ? C01U C01S C02N C59 53.3(9) . . . . ? C01U C01S C03L C03Y -1.4(11) . . . . ? C01U C01T C03C C03Y 0.3(10) . . . . ? C01U C01T C03F C038 88.8(7) . . . . ? C01Z C01K C02G C02Y -173.6(6) . . . . ? C01Z C01K C024 O018 -14.5(9) . . . . ? C01Z C01K C024 C027 165.5(5) . . . . ? C01Z C02P C03D O00W 1.9(9) . . . . ? C01Z C02P C03D C02K 179.7(6) . . . . ? C01Z C02P C025 C02Q 177.7(6) . . . . ? C02G C01K C01Z C02P -111.2(7) . . . . ? C02G C01K C024 O018 169.3(6) . . . . ? C02G C01K C024 C027 -10.7(9) . . . . ? C02G C02Y C03K C027 -5.0(11) . . . . ? C02G C02Y C03U C05G 135.4(8) . . . . ? C02G C02Y C03U C05Z -101.9(9) . . . . ? C02G C02Y C03U C121 19.6(13) . . . . ? C02H C04C C059 C044 -97.3(9) . . . . ? C02H C04C C112 C114 2.4(15) . . . . ? C02H C041 C85 C84 147.1(6) . . . . ? C02H C041 C86 C114 7.1(14) . . . . ? C02L C03G C03T C03P 3.1(9) . . . . ? C02L C03G C03T C66 -175.4(6) . . . . ? C02L C03N C73 C72 -107.6(7) . . . . ? C02L C03N C73 C31 77.4(8) . . . . ? C02L C023 C038 C03F 179.2(5) . . . . ? C02L C023 C038 C03P 1.3(9) . . . . ? C02N C01S C01U O00N -8.4(9) . . . . ? C02N C01S C01U C01T 168.3(6) . . . . ? C02N C01S C03L C03Y -171.0(7) . . . . ? C02Y C03K C027 C024 -2.5(10) . . . . ? C02Y C03K C027 C108 171.2(6) . . . . ? C03A C03B C044 C04X -5.7(11) . . . . ? C03A C03B C044 C059 164.6(7) . . . . ? C03B C03A C036 C02K 91.6(7) . . . . ? C03B C03A C047 C04O -3.2(11) . . . . ? C03B C044 C059 C04C 55.4(10) . . . . ? C03C C01T C01U O00N 178.5(5) . . . . ? C03C C01T C01U C01S 1.8(9) . . . . ? C03C C01T C03F C038 -83.8(7) . . . . ? C03C C03Y C135 C134 4.9(13) . . . . ? C03C C03Y C135 C4 142.5(9) . . . . ? C03C C03Y C135 C122 -108.0(9) . . . . ? C03D C02K C033 C02Q -3.5(10) . . . . ? C03D C02K C036 C03A -97.0(7) . . . . ? C03D C02P C025 C02Q 2.4(9) . . . . ? C03F C01T C01U O00N 5.8(8) . . . . ? C03F C01T C01U C01S -170.8(6) . . . . ? C03F C01T C03C C03Y 172.8(6) . . . . ? C03G C02L C03N C73 79.3(7) . . . . ? C03G C02L C023 O00H 177.0(5) . . . . ? C03G C02L C023 C038 -1.8(8) . . . . ? C03G C03T C66 C64 116.3(9) . . . . ? C03G C03T C66 C65 -118.4(8) . . . . ? C03G C03T C66 C67 -1.3(10) . . . . ? C03K C02Y C03U C05G -52.9(11) . . . . ? C03K C02Y C03U C05Z 69.8(10) . . . . ? C03K C02Y C03U C121 -168.7(9) . . . . ? C03K C027 C108 C105 99.5(7) . . . . ? C03L C01S C01U O00N -178.0(6) . . . . ? C03L C01S C01U C01T -1.3(10) . . . . ? C03L C01S C02N C59 -137.6(7) . . . . ? C03L C03Y C135 C134 -170.9(10) . . . . ? C03L C03Y C135 C4 -33.3(12) . . . . ? C03L C03Y C135 C122 76.2(11) . . . . ? C03M C81 C87 C82 0.8(12) . . . . ? C03M C81 C88 C89 92.9(8) . . . . ? C03M C84 C85 C041 -104.2(7) . . . . ? C03N C02L C03G C03T 179.0(6) . . . . ? C03N C02L C023 O00H -2.5(8) . . . . ? C03N C02L C023 C038 178.7(5) . . . . ? C03N C73 C31 O1 -20.4(12) . . . . ? C03N C73 C31 C69 168.4(6) . . . . ? C03N C73 C31 O1A 19.0(14) . . . . ? C03P C03T C66 C64 -62.2(10) . . . . ? C03P C03T C66 C65 63.2(9) . . . . ? C03P C03T C66 C67 -179.8(7) . . . . ? C03S C103 C104 O00M 179.1(5) . . . . ? C03S C103 C104 C105 1.2(9) . . . . ? C03T C03P C038 C03F -176.6(6) . . . . ? C03T C03P C038 C023 1.5(9) . . . . ? C03U C02Y C03K C027 -177.0(8) . . . . ? C04C C02H C041 C85 173.5(7) . . . . ? C04C C02H C041 C86 -6.0(11) . . . . ? C04C C112 C114 C86 -1.5(18) . . . . ? C04C C112 C114 C109 -159.5(15) . . . . ? C04C C112 C114 C136 150.3(12) . . . . ? C04H O019 Ti8A Ti5 -7.8(7) . . . . ? C04H O019 Ti8A O00H 94.8(7) . . . . ? C04H O019 Ti8A O00K -48.6(7) . . . . ? C04H O019 Ti8A O00U 25.2(8) . . . . ? C04H O019 Ti8A O1A -158.8(10) . . . . ? C04O C04X C044 C03B 3.6(11) . . . . ? C04O C04X C044 C059 -166.7(7) . . . . ? C04X C04O C047 C03A 1.4(12) . . . . ? C04X C04O C1 C05N 121.5(9) . . . . ? C04X C04O C1 C06J -120.8(10) . . . . ? C04X C04O C1 C2 0.2(13) . . . . ? C04X C044 C059 C04C -134.5(7) . . . . ? C04Z C82 C83 C84 177.9(8) . . . . ? C04Z C82 C87 C81 -178.7(8) . . . . ? C5 C6 C7 C8 173.6(5) . . . . ? C5 C6 C11 C10 -174.7(5) . . . . ? C05K C04T C107 C03S -179.6(9) . . . . ? C05K C04T C107 C106 3.3(13) . . . . ? C05W C04T C107 C03S 62.1(10) . . . . ? C05W C04T C107 C106 -115.0(9) . . . . ? C6 C7 C8 C9 1.5(8) . . . . ? C6 C7 C8 C68 -172.6(5) . . . . ? C7 C6 C11 C10 -0.8(9) . . . . ? C7 C8 C9 O00I -178.2(4) . . . . ? C7 C8 C9 C10 -1.9(8) . . . . ? C7 C8 C68 C69 -46.1(7) . . . . ? C8 C9 C10 C11 1.0(8) . . . . ? C8 C9 C10 C12 -169.3(5) . . . . ? C8 C68 C69 C70 95.4(8) . . . . ? C8 C68 C69 C31 -92.4(7) . . . . ? C9 C8 C68 C69 139.9(6) . . . . ? C9 C10 C11 C6 0.3(8) . . . . ? C9 C10 C12 C13 -95.7(7) . . . . ? C10 C12 C13 C14 -125.7(7) . . . . ? C10 C12 C13 C18 65.2(8) . . . . ? C11 C6 C7 C8 -0.2(8) . . . . ? C11 C10 C12 C13 94.3(7) . . . . ? C12 C10 C11 C6 171.0(5) . . . . ? C12 C13 C14 C15 -168.0(7) . . . . ? C12 C13 C18 O00Q -14.5(8) . . . . ? C12 C13 C18 C19 162.6(5) . . . . ? C13 C14 C15 C16 2.3(12) . . . . ? C13 C14 C15 C20 179.8(9) . . . . ? C13 C18 C19 C16 7.4(9) . . . . ? C13 C18 C19 C137 -169.8(5) . . . . ? C14 C13 C18 O00Q 176.0(6) . . . . ? C14 C13 C18 C19 -6.9(9) . . . . ? C14 C15 C16 C19 -1.8(11) . . . . ? C14 C15 C20 C21 -12.7(15) . . . . ? C14 C15 C20 C22 -124.4(9) . . . . ? C14 C15 C20 C23 118.2(11) . . . . ? C15 C16 C19 C18 -2.8(9) . . . . ? C15 C16 C19 C137 174.4(6) . . . . ? C16 C15 C20 C21 164.8(9) . . . . ? C16 C15 C20 C22 53.1(12) . . . . ? C16 C15 C20 C23 -64.4(13) . . . . ? C16 C19 C137 C24 -94.9(7) . . . . ? C18 C13 C14 C15 1.8(11) . . . . ? C18 C19 C137 C24 82.2(7) . . . . ? C20 C15 C16 C19 -179.3(8) . . . . ? C023 C02L C03G C03T -0.5(9) . . . . ? C023 C02L C03N C73 -101.3(7) . . . . ? C24 C25 C26 C27 1.9(9) . . . . ? C24 C25 C26 C34 -174.9(6) . . . . ? C024 C01K C01Z C02P 72.7(7) . . . . ? C024 C01K C02G C02Y 2.6(9) . . . . ? C024 C027 C108 C105 -87.0(7) . . . . ? C25 C24 C29 O00B 179.8(5) . . . . ? C25 C24 C29 C28 -0.4(8) . . . . ? C25 C24 C137 C19 85.3(7) . . . . ? C25 C26 C27 C28 -2.6(9) . . . . ? C25 C26 C34 C61 -179.7(14) . . . . ? C25 C26 C34 C144 -81.4(14) . . . . ? C25 C26 C34 C63 -127.5(9) . . . . ? C25 C26 C34 C62 -1.3(12) . . . . ? C25 C26 C34 C35 109.2(10) . . . . ? C025 C02P C03D O00W 177.1(5) . . . . ? C025 C02P C03D C02K -5.1(9) . . . . ? C025 C02Q C033 C02K 0.9(10) . . . . ? C025 C02Q C049 C04J -125.0(8) . . . . ? C025 C02Q C049 C04P 114.1(8) . . . . ? C025 C02Q C049 C052 -7.3(9) . . . . ? C26 C27 C28 C29 1.8(8) . . . . ? C26 C27 C28 C36 -177.3(5) . . . . ? C27 C26 C34 C61 3.7(16) . . . . ? C27 C26 C34 C144 101.9(14) . . . . ? C27 C26 C34 C63 55.8(11) . . . . ? C27 C26 C34 C62 -178.0(8) . . . . ? C27 C26 C34 C35 -67.4(10) . . . . ? C27 C28 C29 O00B 179.5(5) . . . . ? C27 C28 C29 C24 -0.2(8) . . . . ? C27 C28 C36 C37 84.8(6) . . . . ? C28 C36 C37 C38 -87.9(6) . . . . ? C28 C36 C37 C45 93.6(6) . . . . ? C29 C24 C25 C26 -0.5(9) . . . . ? C29 C24 C137 C19 -95.3(7) . . . . ? C29 C28 C36 C37 -94.3(6) . . . . ? C30 C5 C6 C7 127.9(6) . . . . ? C30 C5 C6 C11 -58.5(7) . . . . ? C32 C5 C6 C7 8.5(8) . . . . ? C32 C5 C6 C11 -177.8(6) . . . . ? C033 C02K C03D O00W -176.7(6) . . . . ? C033 C02K C03D C02P 5.5(9) . . . . ? C033 C02K C036 C03A 81.4(7) . . . . ? C033 C02Q C025 C02P -0.3(10) . . . . ? C033 C02Q C049 C04J 58.6(9) . . . . ? C033 C02Q C049 C04P -62.3(9) . . . . ? C033 C02Q C049 C052 176.4(6) . . . . ? C34 C26 C27 C28 174.3(6) . . . . ? C36 C28 C29 O00B -1.4(7) . . . . ? C36 C28 C29 C24 178.9(5) . . . . ? C36 C37 C38 C39 -179.1(5) . . . . ? C36 C37 C45 O00E 2.1(8) . . . . ? C36 C37 C45 C46 -179.7(5) . . . . ? C036 C02K C03D O00W 1.8(10) . . . . ? C036 C02K C03D C02P -176.1(6) . . . . ? C036 C02K C033 C02Q 178.0(6) . . . . ? C036 C03A C03B O00Y 3.5(9) . . . . ? C036 C03A C03B C044 -172.5(6) . . . . ? C036 C03A C047 C04O 174.5(7) . . . . ? C37 C38 C39 C42 -178.4(5) . . . . ? C37 C38 C39 C44 0.2(9) . . . . ? C37 C45 C46 C44 -2.4(9) . . . . ? C37 C45 C46 C58 -177.8(5) . . . . ? C38 C37 C45 O00E -176.4(5) . . . . ? C38 C37 C45 C46 1.7(9) . . . . ? C38 C39 C42 C40 70.9(9) . . . . ? C38 C39 C42 C41 -52.8(9) . . . . ? C38 C39 C42 C43 -174.0(6) . . . . ? C38 C39 C44 C46 -1.0(9) . . . . ? C038 C03P C03T C03G -3.6(9) . . . . ? C038 C03P C03T C66 175.0(6) . . . . ? C39 C44 C46 C45 2.1(9) . . . . ? C39 C44 C46 C58 177.5(6) . . . . ? C041 C02H C04C C059 -170.3(7) . . . . ? C041 C02H C04C C112 1.3(12) . . . . ? C041 C86 C114 C112 -3.4(17) . . . . ? C041 C86 C114 C109 151.4(18) . . . . ? C041 C86 C114 C136 -159.4(10) . . . . ? C42 C39 C44 C46 177.5(6) . . . . ? C44 C39 C42 C40 -107.6(9) . . . . ? C44 C39 C42 C41 128.7(8) . . . . ? C44 C39 C42 C43 7.5(9) . . . . ? C44 C46 C58 C54 78.3(7) . . . . ? C45 C37 C38 C39 -0.5(9) . . . . ? C45 C46 C58 C54 -106.6(6) . . . . ? C047 C03A C03B O00Y -178.6(6) . . . . ? C047 C03A C03B C044 5.3(10) . . . . ? C047 C03A C036 C02K -86.0(8) . . . . ? C047 C04O C04X C044 -1.6(12) . . . . ? C047 C04O C1 C05N -58.1(11) . . . . ? C047 C04O C1 C06J 59.5(12) . . . . ? C047 C04O C1 C2 -179.5(10) . . . . ? C48 C49 C53 C55 157.3(9) . . . . ? C48 C49 C53 C56 -18.8(16) . . . . ? C49 C53 C55 C54 -180.0(9) . . . . ? C49 C53 C56 C59 178.3(9) . . . . ? C049 C02Q C025 C02P -176.7(6) . . . . ? C049 C02Q C033 C02K 177.4(6) . . . . ? C53 C56 C59 C02N 175.9(8) . . . . ? C53 C56 C59 C57 -3.5(12) . . . . ? C54 C57 C59 C02N -172.9(6) . . . . ? C54 C57 C59 C56 6.5(10) . . . . ? C55 C53 C56 C59 2.1(15) . . . . ? C55 C54 C57 O00L 177.0(6) . . . . ? C55 C54 C57 C59 -8.0(10) . . . . ? C55 C54 C58 C46 -34.1(9) . . . . ? C56 C53 C55 C54 -3.7(15) . . . . ? C1 C04O C04X C044 178.7(8) . . . . ? C1 C04O C047 C03A -178.9(7) . . . . ? C57 C54 C55 C53 6.5(12) . . . . ? C57 C54 C58 C46 147.6(6) . . . . ? C58 C54 C55 C53 -171.8(8) . . . . ? C58 C54 C57 O00L -4.6(8) . . . . ? C58 C54 C57 C59 170.3(6) . . . . ? C059 C04C C112 C114 174.3(10) . . . . ? C60 C5 C6 C7 -110.8(7) . . . . ? C60 C5 C6 C11 62.9(8) . . . . ? C68 C8 C9 O00I -4.1(7) . . . . ? C68 C8 C9 C10 172.1(5) . . . . ? C68 C69 C70 C71 172.7(7) . . . . ? C68 C69 C31 O1 23.5(12) . . . . ? C68 C69 C31 C73 -165.1(6) . . . . ? C68 C69 C31 O1A -17.6(17) . . . . ? C69 C70 C71 C72 -8.6(13) . . . . ? C69 C70 C71 C76 -179.7(9) . . . . ? C69 C31 O1A O02W -84.4(17) . . . . ? C69 C31 O1A Ti8A 109.3(11) . . . . ? C70 C69 C31 O1 -163.9(10) . . . . ? C70 C69 C31 C73 7.5(10) . . . . ? C70 C69 C31 O1A 155.1(15) . . . . ? C70 C71 C72 C73 9.4(13) . . . . ? C70 C71 C76 C77 60.4(12) . . . . ? C70 C71 C76 C79 172.3(17) . . . . ? C70 C71 C76 C24A -128.3(13) . . . . ? C70 C71 C76 C78 120.7(17) . . . . ? C70 C71 C76 C75 -38.0(16) . . . . ? C71 C72 C73 C03N -177.3(8) . . . . ? C71 C72 C73 C31 -2.1(11) . . . . ? C72 C71 C76 C77 -110.4(11) . . . . ? C72 C71 C76 C79 1(2) . . . . ? C72 C71 C76 C24A 60.9(15) . . . . ? C72 C71 C76 C78 -50(2) . . . . ? C72 C71 C76 C75 151.2(12) . . . . ? C72 C73 C31 O1 164.4(10) . . . . ? C72 C73 C31 C69 -6.7(10) . . . . ? C72 C73 C31 O1A -156.2(13) . . . . ? C73 C31 O1A O02W 66.1(15) . . . . ? C73 C31 O1A Ti8A -100.2(15) . . . . ? C31 O1 Ti8 Ti2 -70.6(12) . . . . ? C31 O1 Ti8 Ti5 134.0(7) . . . . ? C31 O1 Ti8 Na01 52.4(9) . . . . ? C31 O1 Ti8 O00H -87.9(9) . . . . ? C31 O1 Ti8 O00K 113.8(8) . . . . ? C31 O1 Ti8 O00U -73(3) . . . . ? C31 O1 Ti8 O02W 19.1(9) . . . . ? C31 O1 Ti8 O019 -168.1(9) . . . . ? C31 C69 C70 C71 0.3(11) . . . . ? C76 C71 C72 C73 -179.5(9) . . . . ? C81 C03M C84 C83 -1.5(10) . . . . ? C81 C03M C84 C85 179.5(6) . . . . ? C81 C88 C89 C90 84.1(8) . . . . ? C81 C88 C89 C94 -95.3(7) . . . . ? C82 C83 C84 C03M 1.0(11) . . . . ? C82 C83 C84 C85 -179.9(7) . . . . ? C83 C82 C87 C81 -1.2(12) . . . . ? C83 C84 C85 C041 76.8(8) . . . . ? C84 C03M C81 C87 0.6(10) . . . . ? C84 C03M C81 C88 179.2(6) . . . . ? C85 C041 C86 C114 -172.4(9) . . . . ? C86 C041 C85 C84 -33.4(10) . . . . ? C86 C114 C109 C132 -34(3) . . . . ? C86 C114 C109 C133 -155(2) . . . . ? C86 C114 C136 C131 -23.9(17) . . . . ? C86 C114 C136 C113 115.1(17) . . . . ? C86 C114 C136 C124 -147.8(15) . . . . ? C87 C81 C88 C89 -88.5(8) . . . . ? C87 C82 C83 C84 0.3(12) . . . . ? C88 C81 C87 C82 -177.8(7) . . . . ? C88 C89 C90 C91 179.1(7) . . . . ? C88 C89 C94 O00R -0.3(9) . . . . ? C88 C89 C94 C93 -177.8(6) . . . . ? C89 C90 C91 C92 0.3(11) . . . . ? C89 C90 C91 C129 175.7(7) . . . . ? C90 C89 C94 O00R -179.7(6) . . . . ? C90 C89 C94 C93 2.8(9) . . . . ? C90 C91 C92 C93 -0.4(11) . . . . ? C90 C91 C129 C115 -122.4(17) . . . . ? C90 C91 C129 C125 103.6(13) . . . . ? C90 C91 C129 C128 6.1(14) . . . . ? C90 C91 C129 C116 58.3(16) . . . . ? C90 C91 C129 C126 177.2(11) . . . . ? C90 C91 C129 C127 -70.7(14) . . . . ? C91 C92 C93 C94 1.7(11) . . . . ? C91 C92 C93 C95 177.9(7) . . . . ? C92 C91 C129 C115 52.6(19) . . . . ? C92 C91 C129 C125 -81.4(14) . . . . ? C92 C91 C129 C128 -178.9(12) . . . . ? C92 C91 C129 C116 -126.6(14) . . . . ? C92 C91 C129 C126 -7.8(14) . . . . ? C92 C91 C129 C127 104.4(15) . . . . ? C92 C93 C94 O00R 179.7(6) . . . . ? C92 C93 C94 C89 -2.9(9) . . . . ? C92 C93 C95 C96 86.2(7) . . . . ? C93 C95 C96 C97 -94.4(7) . . . . ? C93 C95 C96 C101 82.2(7) . . . . ? C94 C89 C90 C91 -1.4(10) . . . . ? C94 C93 C95 C96 -97.8(7) . . . . ? C95 C93 C94 O00R 3.7(9) . . . . ? C95 C93 C94 C89 -178.9(6) . . . . ? C95 C96 C97 C98 174.3(6) . . . . ? C95 C96 C101 O00V 8.5(8) . . . . ? C95 C96 C101 C100 -171.1(5) . . . . ? C96 C97 C98 C99 -1.7(10) . . . . ? C96 C97 C98 C111 176.1(7) . . . . ? C97 C96 C101 O00V -174.7(5) . . . . ? C97 C96 C101 C100 5.7(8) . . . . ? C97 C98 C99 C100 2.5(10) . . . . ? C97 C98 C111 C117 152.4(9) . . . . ? C97 C98 C111 C118 -55.8(16) . . . . ? C97 C98 C111 C138 52.5(12) . . . . ? C97 C98 C111 C110 -107.7(10) . . . . ? C97 C98 C111 C120 6.3(17) . . . . ? C98 C99 C100 C101 0.8(9) . . . . ? C98 C99 C100 C102 -167.9(6) . . . . ? C99 C98 C111 C117 -29.9(12) . . . . ? C99 C98 C111 C118 121.8(15) . . . . ? C99 C98 C111 C138 -129.9(10) . . . . ? C99 C98 C111 C110 70.0(11) . . . . ? C99 C98 C111 C120 -176.1(14) . . . . ? C99 C100 C101 O00V 175.5(5) . . . . ? C99 C100 C101 C96 -4.9(8) . . . . ? C99 C100 C102 C103 -126.3(7) . . . . ? C100 C102 C103 C03S 91.7(8) . . . . ? C100 C102 C103 C104 -98.5(7) . . . . ? C101 C96 C97 C98 -2.3(9) . . . . ? C101 C100 C102 C103 65.3(8) . . . . ? C102 C100 C101 O00V -15.7(8) . . . . ? C102 C100 C101 C96 163.9(5) . . . . ? C102 C103 C104 O00M 9.1(9) . . . . ? C102 C103 C104 C105 -168.8(6) . . . . ? C103 C03S C107 C04T -177.8(7) . . . . ? C103 C03S C107 C106 -0.7(12) . . . . ? C103 C104 C105 C106 -2.5(9) . . . . ? C103 C104 C105 C108 169.4(6) . . . . ? C104 C105 C106 C107 2.2(10) . . . . ? C104 C105 C108 C027 144.5(6) . . . . ? C105 C106 C107 C03S -0.6(11) . . . . ? C105 C106 C107 C04T 176.6(7) . . . . ? C106 C105 C108 C027 -43.9(8) . . . . ? C107 C03S C103 C102 170.8(7) . . . . ? C107 C03S C103 C104 0.4(10) . . . . ? C108 C105 C106 C107 -169.8(6) . . . . ? C111 C98 C99 C100 -175.3(7) . . . . ? C112 C04C C059 C044 91.4(10) . . . . ? C112 C114 C109 C132 122(2) . . . . ? C112 C114 C109 C133 1(3) . . . . ? C112 C114 C136 C131 -176.9(13) . . . . ? C112 C114 C136 C113 -38(2) . . . . ? C112 C114 C136 C124 59.2(19) . . . . ? C119 C04Z C82 C83 170.6(9) . . . . ? C119 C04Z C82 C87 -12.0(13) . . . . ? C129 C91 C92 C93 -175.6(7) . . . . ? N4 C123 C145 O05A -118(3) . . . . ? N4 C123 C145 O17 82(3) . . . . ? C137 C24 C25 C26 178.9(6) . . . . ? C137 C24 C29 O00B 0.4(8) . . . . ? C137 C24 C29 C28 -179.8(5) . . . . ? C142 C04T C107 C03S -55.7(11) . . . . ? C142 C04T C107 C106 127.2(9) . . . . ? Ti8 Ti2 O00L C57 102.0(4) . . . . ? Ti8 Ti2 O00N C01U 118.8(5) . . . . ? Ti8 Ti2 O00U Ti5 146.9(6) . . . . ? Ti8 Ti5 O00E Na01 24.39(19) . . . . ? Ti8 Ti5 O00E C45 -166.1(4) . . . . ? Ti8 O00H C023 C02L 66.7(7) . . . . ? Ti8 O00H C023 C038 -114.5(6) . . . . ? Ti8 O1 C31 C69 -116.5(8) . . . . ? Ti8 O1 C31 C73 72.0(13) . . . . ? Ti8 O019 C04H O014 1.1(10) . . . . ? Ti8 O019 C04H C04K 174.4(5) . . . . ? C17 C04Z C82 C83 -60.8(15) . . . . ? C17 C04Z C82 C87 116.7(13) . . . . ? C51 C49 C53 C55 -77.1(15) . . . . ? C51 C49 C53 C56 106.8(15) . . . . ? C130 C04Z C82 C83 58.5(12) . . . . ? C130 C04Z C82 C87 -124.1(11) . . . . ? Ti8A Ti5 O00E Na01 21.3(2) . . . . ? Ti8A Ti5 O00E C45 -169.2(4) . . . . ? Ti8A O00H C023 C02L 90.3(6) . . . . ? Ti8A O00H C023 C038 -90.9(6) . . . . ? Ti8A O019 C04H O014 0.3(11) . . . . ? Ti8A O019 C04H C04K 173.6(6) . . . . ? Ti8A C04H C04K N1 150.4(7) . . . . ? C19A C04Z C82 C83 -100.1(16) . . . . ? C19A C04Z C82 C87 77.4(16) . . . . ? C47 C49 C53 C55 35.4(17) . . . . ? C47 C49 C53 C56 -140.7(15) . . . . ? C50 C49 C53 C55 -112.6(15) . . . . ? C50 C49 C53 C56 71.3(17) . . . . ? C80 C04Z C82 C83 -1.2(19) . . . . ? C80 C04Z C82 C87 176.2(16) . . . . ? C52 C49 C53 C55 -28(2) . . . . ? C52 C49 C53 C56 155.8(17) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.129 -0.720 0.088 10761.5 3121.6 '312 H2O' 2 0.000 0.243 0.750 14.6 3.2 ? 3 0.000 0.757 0.250 14.6 3.2 ? 4 0.250 0.250 1.000 20.4 5.3 ? 5 0.250 0.750 0.500 20.4 5.3 ? 6 0.500 0.257 0.250 14.6 3.2 ? 7 0.500 0.743 0.750 14.6 3.2 ? 8 0.750 0.250 0.500 20.4 5.3 ? 9 0.750 0.750 1.000 20.4 5.3 ? _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL ZN0907_BS_0m_a.res in C2/c zn0907_bs_0m_a.res created by SHELXL-2018/3 at 12:21:24 on 30-Mar-2023 REM Old TITL ZN0907_BS_0m in C2/c REM SHELXT solution in C2/c REM R1 0.257, Rweak 0.029, Alpha 0.081, Orientation as input REM Formula found by SHELXT: C186 N15 Na2 O33 Ti8 CELL 1.34139 39.1869 33.0877 37.4196 90 115.189 90 ZERR 4 0.0029 0.0024 0.0028 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N Na O Ti DISP C 0.0137 0.0067 57.1 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP Na 0.1104 0.0938 732.4 DISP O 0.0389 0.0241 193.4 DISP Ti 0.3343 1.4243 10857.6 UNIT 1504 1816 32 16 336 64 ISOR 0.01 0.02 C79 C17 C130 C116 C115 C126 C51 C111 C110 C136 C133 C134 C23 = C110 C138 C136 N4 N5 C140 C141 C63 C114 C112 C86 C136 C35 C145 O17 C131 = C127 C77 C120 C61 C125 C24A C113 C118 C2 C132 C109 C47 C124 C78 C80 C19A = C119 C49 C121 C52 C50 C142 N1 C122 C75 N3 DFIX 1.45 0.01 C129 C115 DFIX 2 0.01 H13f H86 DFIX 1.45 0.01 C49 C47 DFIX 1.55 0.01 C124 C136 DFIX 1.45 0.01 C116 C129 SIMU 0.01 0.02 2 C123 N4 SIMU 0.01 0.02 2 C109 C133 DFIX 1.55 0.01 C49 C50 SIMU 0.01 0.02 2 C123 C145 SIMU 0.01 0.02 2 O17 C145 DFIX 2.2 0.01 C132 C133 DFIX 1.45 0.01 C52 C49 DFIX 2.2 0.01 C50 C48 DFIX 2.5 0.01 C132 C131 DFIX 1.45 0.01 C145 C123 DFIX 1.45 0.01 C145 O17 DFIX 1.45 0.01 C141 N5 SIMU 0.01 0.02 2 C141 N5 SIMU 0.01 0.02 2 C134 C122 C135 C4 SIMU 0.01 0.002 2 N4 C123 C145 SIMU 0.01 0.02 2 C33 N2 N3 SIMU 0.01 0.02 2 C145 C123 N4 DFIX 1.45 0.01 N2 C33 DFIX 1.45 0.01 C1 C2 DFIX 1.45 0.01 N4 C123 L.S. 20 PLAN 99 SIZE 0.5 0.4 0.3 TEMP -123.15 CONF LIST 6 MORE -1 ABIN BOND $H fmap 2 acta OMIT -1 9 11 OMIT 13 9 1 OMIT -1 11 3 OMIT -9 3 3 OMIT 9 9 1 OMIT 0 12 2 OMIT -13 3 9 OMIT 9 5 6 OMIT 10 2 3 OMIT -4 6 4 OMIT -1 7 2 OMIT 6 2 8 OMIT 0 2 11 OMIT -21 5 8 OMIT 14 8 1 OMIT -2 0 6 OMIT 2 0 0 OMIT 1 1 1 OMIT -6 8 11 OMIT 1 3 2 OMIT -3 11 5 OMIT -4 10 2 OMIT -3 1 17 OMIT 0 12 7 OMIT 0 4 15 OMIT 2 2 3 OMIT -18 2 10 OMIT -7 11 10 OMIT -2 2 4 OMIT -3 15 17 OMIT 7 9 12 OMIT -4 4 16 OMIT -11 5 3 OMIT -14 6 9 OMIT 3 3 5 OMIT -9 13 5 OMIT 5 7 6 OMIT -6 12 29 OMIT -6 4 11 OMIT -6 2 14 OMIT -10 12 1 OMIT 8 2 14 OMIT -2 2 3 OMIT -5 1 2 OMIT -13 5 16 OMIT 0 10 7 OMIT 5 7 0 OMIT -22 4 19 OMIT -2 0 12 OMIT -3 13 2 OMIT 1 5 7 OMIT -13 1 16 OMIT 9 7 9 OMIT 6 2 0 OMIT -8 8 13 OMIT -1 1 2 OMIT -2 2 6 OMIT -2 4 1 OMIT 3 1 0 OMIT -3 13 4 OMIT -5 1 1 OMIT -3 9 12 OMIT -11 9 12 OMIT -10 4 4 OMIT 12 12 3 OMIT 1 13 15 OMIT 20 2 1 OMIT 0 2 4 OMIT 0 2 1 OMIT -14 10 11 OMIT -11 11 23 OMIT 4 2 5 OMIT -14 12 2 OMIT -8 2 13 OMIT -3 1 14 OMIT 7 3 0 OMIT -6 4 4 OMIT -5 1 4 OMIT -9 7 7 OMIT -12 2 10 OMIT -17 5 12 OMIT 4 0 0 OMIT -2 14 5 OMIT 9 1 17 OMIT 4 16 10 OMIT -5 15 6 OMIT -4 12 13 OMIT -8 2 22 OMIT -4 2 1 OMIT -18 8 15 OMIT 2 4 21 OMIT -20 6 14 OMIT -14 4 6 OMIT 2 2 2 OMIT 3 1 1 OMIT -4 14 18 OMIT -4 18 3 OMIT 14 22 4 OMIT -12 2 8 OMIT -4 22 21 REM REM REM WGHT 0.200000 FVAR 0.07455 0.55668 0.49472 0.47254 0.73088 0.52306 0.48471 FVAR 0.60848 0.79686 0.75813 0.67379 TI1 6 0.532481 0.534914 0.696733 11.00000 0.02820 0.04135 = 0.03382 -0.00151 0.01361 -0.00342 TI2 6 0.639108 0.664847 0.690530 11.00000 0.03244 0.04696 = 0.03738 0.00128 0.01637 -0.00095 TI3 6 0.564200 0.951803 0.735649 11.00000 0.03047 0.04686 = 0.03894 -0.00086 0.01310 0.00009 TI4 6 0.594270 0.821608 0.637410 11.00000 0.03661 0.04714 = 0.03748 0.00055 0.01721 -0.00146 TI5 6 0.614032 0.577462 0.734407 11.00000 0.03858 0.04870 = 0.03778 -0.00237 0.01917 -0.00733 TI6 6 0.543862 0.909438 0.651458 11.00000 0.03619 0.05363 = 0.04767 -0.00052 0.01610 0.00236 TI7 6 0.613517 0.866658 0.716909 11.00000 0.03954 0.05582 = 0.04197 -0.00221 0.01276 0.00717 NA00 4 0.478927 0.844061 0.785495 11.00000 0.09324 0.10258 = 0.09266 -0.00082 0.05039 0.00366 NA01 4 0.543491 0.642103 0.741722 11.00000 0.08795 0.09835 = 0.11063 -0.00341 0.04481 -0.00426 O0A 5 0.515518 0.574888 0.730693 11.00000 0.03369 0.03898 = 0.03405 -0.00153 0.01427 -0.00380 O00B 5 0.586433 0.529195 0.742888 11.00000 0.03419 0.05104 = 0.03364 0.00545 0.01287 -0.00392 O00C 5 0.585367 0.774772 0.670213 11.00000 0.03547 0.04572 = 0.04309 0.00102 0.02284 0.00165 O00D 5 0.474909 0.912270 0.757093 11.00000 0.03169 0.04281 = 0.03959 0.00018 0.01262 0.00141 O00E 5 0.608747 0.606713 0.774902 11.00000 0.04391 0.05195 = 0.03763 0.00073 0.01789 -0.00013 O00F 5 0.552235 0.800097 0.596116 11.00000 0.03935 0.04720 = 0.04357 0.00104 0.01758 -0.00103 O00G 5 0.525233 0.991496 0.743141 11.00000 0.03314 0.04903 = 0.03629 0.00069 0.01325 -0.00431 O00H 5 0.598451 0.646304 0.635675 11.00000 0.03593 0.06352 = 0.03242 0.00708 0.01240 -0.00677 O00I 5 0.484547 0.540040 0.657060 11.00000 0.02940 0.04536 = 0.03980 -0.00666 0.01171 -0.00584 O00J 5 0.648722 0.711297 0.656430 11.00000 0.03278 0.04733 = 0.04836 0.00036 0.02302 0.00025 O00K 5 0.556692 0.579216 0.688471 11.00000 0.03366 0.04575 = 0.03909 0.00503 0.01742 -0.00220 O00L 5 0.671590 0.686782 0.738914 11.00000 0.03491 0.05047 = 0.04021 -0.00328 0.01398 -0.00410 O00M 5 0.594156 0.946449 0.788549 11.00000 0.03392 0.04557 = 0.04301 0.00209 0.01530 -0.00433 O00N 5 0.676054 0.636254 0.685893 11.00000 0.03415 0.05770 = 0.03875 -0.00170 0.01704 -0.00201 O00O 5 0.602565 0.711234 0.690485 11.00000 0.04015 0.04490 = 0.04772 0.00445 0.02509 -0.00280 O00P 5 0.574678 0.860538 0.658725 11.00000 0.03730 0.04577 = 0.03936 -0.00129 0.01539 -0.00038 O00Q 5 0.543391 0.492156 0.673882 11.00000 0.03495 0.04180 = 0.04735 0.00192 0.02066 -0.00086 O00R 5 0.529213 0.957729 0.674671 11.00000 0.03338 0.05142 = 0.03986 0.00543 0.00760 0.00556 O00S 5 0.631082 0.775053 0.635560 11.00000 0.04113 0.05005 = 0.04136 0.00176 0.02405 -0.00251 O00T 5 0.577997 0.907861 0.714678 11.00000 0.03365 0.05294 = 0.03991 0.00125 0.01190 0.00149 O00U 5 0.613328 0.626679 0.704343 11.00000 0.03708 0.05294 = 0.03929 -0.00275 0.01943 -0.00516 O00V 5 0.590064 0.994888 0.730897 11.00000 0.03940 0.04829 = 0.04672 0.00322 0.01956 0.00105 O00W 5 0.641155 0.837650 0.688136 11.00000 0.03565 0.05296 = 0.04076 0.00052 0.01618 0.00407 O00Y 5 0.607255 0.851407 0.604893 11.00000 0.04792 0.04849 = 0.04457 -0.00013 0.02147 -0.00756 O00Z 5 0.641218 0.919157 0.707012 11.00000 0.04411 0.05753 = 0.06274 0.00838 0.02245 -0.00266 O01A 5 0.590419 0.826357 0.731533 11.00000 0.06433 0.05558 = 0.05859 0.00868 0.03285 0.01186 PART 1 O1 5 0.522105 0.620545 0.606734 101.00000 0.03262 0.05657 = 0.05697 0.01643 0.00863 -0.00059 PART 0 O02W 5 0.542124 0.660997 0.674327 11.00000 0.06808 0.07648 = 0.08372 0.01202 0.04012 -0.00416 O05A 5 0.538040 0.830963 0.784085 11.00000 0.10508 0.13960 = 0.12247 0.05550 0.05429 0.04902 O05F 5 0.479500 0.779650 0.809356 11.00000 0.11928 0.17140 = 0.14089 0.02081 0.06778 0.03095 AFIX 7 H05A 2 0.459163 0.763278 0.792353 11.00000 -1.50000 H05B 2 0.500273 0.764052 0.810712 11.00000 -1.50000 AFIX 0 O05S 5 0.566923 0.707240 0.745681 11.00000 0.15769 0.14039 = 0.18766 -0.04540 0.11961 -0.04570 AFIX 7 H05C 2 0.564972 0.715610 0.722041 11.00000 -1.50000 H05D 2 0.552473 0.724989 0.751152 11.00000 -1.50000 AFIX 0 O06B 5 0.521589 0.689669 0.845796 11.00000 0.09580 0.30865 = 0.13148 0.06835 0.04772 0.00638 O09 5 0.515232 0.495497 0.730503 11.00000 0.03325 0.04017 = 0.04099 -0.00265 0.02010 0.00252 O011 5 0.592053 0.942670 0.654165 11.00000 0.04278 0.06206 = 0.05231 0.00158 0.01776 0.00045 O012 5 0.501214 0.879882 0.647846 11.00000 0.03247 0.06887 = 0.05059 0.00664 0.00879 0.00276 O013 5 0.660329 0.563156 0.763174 11.00000 0.03471 0.06222 = 0.06623 0.00665 0.01653 0.00338 O014 5 0.621224 0.545738 0.688981 11.00000 0.05271 0.07643 = 0.07151 -0.02046 0.03349 -0.01606 O015 5 0.524407 0.923245 0.601346 11.00000 0.05754 0.08193 = 0.04369 0.00349 0.01776 0.00240 O17 5 0.582101 0.803777 0.849770 11.00000 0.27196 0.26946 = 0.24888 0.03136 0.12285 -0.02494 O018 5 0.654479 0.865685 0.765250 11.00000 0.06905 0.06741 = 0.04554 0.01009 0.02030 0.02163 O019 5 0.579094 0.567311 0.631877 11.00000 0.06378 0.08300 = 0.06526 0.00604 0.02873 -0.00397 O056 5 0.524984 0.657366 0.794224 11.00000 0.13007 0.12454 = 0.17201 -0.05457 0.07980 -0.03351 C01G 1 0.500000 0.929034 0.750000 10.50000 0.03411 0.04214 = 0.02537 0.00000 0.00182 0.00000 C01J 1 0.500000 0.975512 0.750000 10.50000 0.03955 0.05013 = 0.02611 0.00000 0.00381 0.00000 C01K 1 0.687665 0.804433 0.794458 11.00000 0.03498 0.04730 = 0.04615 0.00483 0.01138 -0.00391 C01M 1 0.603605 0.742840 0.673354 11.00000 0.02912 0.05717 = 0.03339 -0.00153 0.01637 -0.00400 C01S 1 0.731953 0.666014 0.686665 11.00000 0.03939 0.06661 = 0.04078 0.00254 0.01572 -0.00374 C01T 1 0.690003 0.625154 0.631243 11.00000 0.04377 0.04979 = 0.04874 0.00722 0.02483 0.01017 C01U 1 0.699569 0.641604 0.667514 11.00000 0.03049 0.05477 = 0.04379 0.01131 0.01380 0.00223 C01Z 1 0.680979 0.786399 0.754453 11.00000 0.04247 0.04566 = 0.04680 -0.00036 0.01394 0.00204 AFIX 23 H01A 2 0.689748 0.757994 0.758610 11.00000 -1.20000 H01B 2 0.653478 0.786019 0.737653 11.00000 -1.20000 AFIX 0 C02G 1 0.709489 0.783213 0.829398 11.00000 0.04446 0.05511 = 0.04713 -0.00072 0.00378 0.00411 AFIX 43 H02G 2 0.722062 0.759101 0.828072 11.00000 -1.20000 AFIX 0 C02H 1 0.530874 0.816345 0.560372 11.00000 0.04554 0.06314 = 0.03435 -0.01017 0.01408 -0.01988 C02K 1 0.698157 0.852146 0.679241 11.00000 0.04217 0.05484 = 0.04766 0.00013 0.02407 0.00106 C02L 1 0.567783 0.678167 0.572429 11.00000 0.04227 0.03972 = 0.04143 0.00253 0.01618 -0.01415 C02N 1 0.738018 0.690473 0.723526 11.00000 0.04153 0.07385 = 0.04532 -0.00452 0.02145 -0.01907 AFIX 23 H02A 2 0.763026 0.703543 0.732497 11.00000 -1.20000 H02B 2 0.719077 0.712454 0.714927 11.00000 -1.20000 AFIX 0 C02P 1 0.699790 0.807689 0.732326 11.00000 0.04164 0.04517 = 0.05466 -0.00378 0.02165 -0.00056 C02Q 1 0.757218 0.818385 0.722480 11.00000 0.03359 0.06299 = 0.06576 -0.00917 0.01656 -0.00348 C02Y 1 0.712860 0.797092 0.865765 11.00000 0.06673 0.06286 = 0.04211 0.00707 0.00709 0.00598 C03A 1 0.666732 0.862155 0.604826 11.00000 0.04210 0.05173 = 0.05334 0.00611 0.02275 0.00271 C03B 1 0.630268 0.846345 0.585862 11.00000 0.05502 0.05637 = 0.04312 0.00338 0.02922 -0.00579 C03C 1 0.713047 0.631193 0.612114 11.00000 0.04636 0.06272 = 0.05317 0.00110 0.02137 -0.00045 AFIX 43 H03C 2 0.706479 0.619880 0.586698 11.00000 -1.20000 AFIX 0 C03D 1 0.679477 0.832303 0.699403 11.00000 0.03596 0.05137 = 0.05119 0.00264 0.01435 0.00251 C03F 1 0.652240 0.604926 0.610434 11.00000 0.04751 0.04448 = 0.05483 -0.00204 0.01856 -0.00585 AFIX 23 H03A 2 0.645346 0.592311 0.630445 11.00000 -1.20000 H03B 2 0.654473 0.583056 0.593498 11.00000 -1.20000 AFIX 0 C03G 1 0.566053 0.685713 0.534883 11.00000 0.06344 0.04787 = 0.04181 -0.00398 0.01545 -0.01506 AFIX 43 H03G 2 0.546926 0.703239 0.517650 11.00000 -1.20000 AFIX 0 C03I 1 0.625527 0.944374 0.680395 11.00000 0.04119 0.05544 = 0.05378 0.00702 0.02309 -0.00210 C03K 1 0.691582 0.830770 0.865958 11.00000 0.06235 0.05422 = 0.03430 0.00288 0.00919 0.00786 AFIX 43 H03K 2 0.691915 0.839435 0.890309 11.00000 -1.20000 AFIX 0 C03L 1 0.754201 0.671817 0.666985 11.00000 0.03408 0.09086 = 0.05598 -0.00276 0.01993 -0.01336 AFIX 43 H03L 2 0.775862 0.688542 0.678758 11.00000 -1.20000 AFIX 0 C03M 1 0.465498 0.880822 0.618705 11.00000 0.03082 0.08536 = 0.04916 0.00278 0.01125 -0.00042 C03N 1 0.540075 0.698312 0.584368 11.00000 0.05602 0.04895 = 0.04117 0.00207 0.01161 -0.00184 AFIX 23 H03D 2 0.550863 0.698417 0.613578 11.00000 -1.20000 H03E 2 0.537609 0.726846 0.575658 11.00000 -1.20000 AFIX 0 C03P 1 0.617194 0.641853 0.547079 11.00000 0.05153 0.06197 = 0.04304 -0.00850 0.02064 -0.01098 AFIX 43 H03P 2 0.633704 0.628544 0.538274 11.00000 -1.20000 AFIX 0 C03S 1 0.675452 1.008468 0.849250 11.00000 0.04156 0.04546 = 0.05324 -0.00032 0.00079 -0.00603 AFIX 43 H03S 2 0.682373 1.036088 0.854587 11.00000 -1.20000 AFIX 0 C03T 1 0.590765 0.668918 0.521826 11.00000 0.06628 0.06759 = 0.03172 -0.01155 0.01305 -0.01693 C03U 1 0.735102 0.773178 0.904981 11.00000 0.12287 0.06636 = 0.05395 0.00389 0.00121 0.04260 C03Y 1 0.746376 0.654259 0.630565 11.00000 0.05729 0.07300 = 0.04806 -0.00637 0.03373 -0.00886 C04C 1 0.544925 0.818017 0.531827 11.00000 0.05344 0.12149 = 0.04381 -0.00470 0.02051 -0.03418 C04H 1 0.604335 0.542627 0.653376 11.00000 0.05438 0.08098 = 0.05997 0.01756 0.02933 0.00793 C04J 1 0.820515 0.849410 0.740255 11.00000 0.03683 0.07285 = 0.09913 0.00354 0.01688 0.00205 AFIX 137 H04A 2 0.845661 0.844604 0.741463 11.00000 -1.50000 H04B 2 0.822941 0.860442 0.765533 11.00000 -1.50000 H04C 2 0.806913 0.868718 0.719085 11.00000 -1.50000 AFIX 0 C04K 1 0.609094 0.505324 0.631714 11.00000 0.09293 0.06687 = 0.05367 0.00716 0.03569 0.01284 AFIX 23 H04D 2 0.600734 0.511452 0.603333 11.00000 -1.20000 H04E 2 0.593638 0.482731 0.634115 11.00000 -1.20000 AFIX 0 C04O 1 0.678800 0.837574 0.550101 11.00000 0.06227 0.08222 = 0.06962 -0.01042 0.04175 -0.01850 C04P 1 0.800579 0.788041 0.697411 11.00000 0.05237 0.08005 = 0.12926 -0.01427 0.04556 0.00633 AFIX 137 H04F 2 0.791576 0.806130 0.674497 11.00000 -1.50000 H04G 2 0.784698 0.763816 0.691094 11.00000 -1.50000 H04H 2 0.826723 0.780228 0.704131 11.00000 -1.50000 AFIX 0 C33 1 0.649384 0.980443 0.678124 11.00000 0.07031 0.06505 = 0.10480 0.02132 0.03891 -0.00811 PART 1 AFIX 23 H33A 2 0.645040 1.003806 0.692197 111.00000 -1.20000 H33B 2 0.676444 0.973241 0.691536 111.00000 -1.20000 AFIX 23 PART 2 H33C 2 0.632780 1.002478 0.662195 -111.00000 -1.20000 H33D 2 0.665964 0.972043 0.665566 -111.00000 -1.20000 AFIX 0 PART 0 C04T 1 0.741481 0.991233 0.900288 11.00000 0.04852 0.07748 = 0.08051 0.01079 -0.00522 -0.02225 C04X 1 0.641206 0.820972 0.532754 11.00000 0.06861 0.06700 = 0.05829 -0.01574 0.03969 -0.01562 AFIX 43 H04X 2 0.632523 0.807366 0.508097 11.00000 -1.20000 AFIX 0 C04Z 1 0.348637 0.879718 0.531258 11.00000 0.03411 0.14613 = 0.06173 -0.00578 -0.00086 0.01676 C5 1 0.395391 0.492361 0.497842 11.00000 0.03535 0.07937 = 0.04478 -0.00830 0.01379 -0.01013 C05G 1 0.759698 0.804137 0.936514 11.00000 0.10526 0.09924 = 0.05426 -0.00602 -0.00114 0.04415 AFIX 137 H05E 2 0.771938 0.822395 0.924920 11.00000 -1.50000 H05F 2 0.778977 0.789757 0.958906 11.00000 -1.50000 H05G 2 0.743729 0.819833 0.945653 11.00000 -1.50000 AFIX 0 C05K 1 0.766769 0.955167 0.918660 11.00000 0.07197 0.07906 = 0.13044 0.01944 -0.02652 0.00144 AFIX 137 H05H 2 0.791408 0.964592 0.938083 11.00000 -1.50000 H05I 2 0.770029 0.939681 0.898003 11.00000 -1.50000 H05J 2 0.755215 0.937917 0.931768 11.00000 -1.50000 AFIX 0 C05N 1 0.717190 0.874911 0.521157 11.00000 0.11715 0.12459 = 0.10923 -0.01523 0.08785 -0.02838 AFIX 137 H05K 2 0.694683 0.890977 0.505727 11.00000 -1.50000 H05L 2 0.732413 0.871881 0.506248 11.00000 -1.50000 H05M 2 0.732091 0.888609 0.546232 11.00000 -1.50000 AFIX 0 C05W 1 0.735687 1.013999 0.934329 11.00000 0.10357 0.12850 = 0.06058 -0.02125 -0.00807 -0.02599 AFIX 137 H05N 2 0.724240 0.995555 0.946612 11.00000 -1.50000 H05O 2 0.719074 1.037307 0.923284 11.00000 -1.50000 H05P 2 0.760148 1.023280 0.954244 11.00000 -1.50000 AFIX 0 C05Z 1 0.708338 0.750285 0.918088 11.00000 0.18296 0.08464 = 0.06461 0.03103 0.04175 0.01421 AFIX 137 H05Q 2 0.696868 0.769305 0.929854 11.00000 -1.50000 H05R 2 0.722530 0.729734 0.937635 11.00000 -1.50000 H05S 2 0.688516 0.737187 0.895150 11.00000 -1.50000 AFIX 0 C6 1 0.421804 0.505759 0.539976 11.00000 0.03588 0.05273 = 0.04238 -0.00492 0.01387 -0.00680 C06J 1 0.739458 0.810341 0.558533 11.00000 0.11111 0.22560 = 0.17354 -0.02467 0.10289 0.02834 AFIX 137 H06A 2 0.751937 0.826648 0.582484 11.00000 -1.50000 H06B 2 0.757009 0.805496 0.546585 11.00000 -1.50000 H06C 2 0.731641 0.784429 0.565346 11.00000 -1.50000 AFIX 0 C7 1 0.427446 0.545518 0.550894 11.00000 0.02925 0.05992 = 0.04074 -0.00245 0.01306 -0.00026 AFIX 43 H7 2 0.416724 0.565767 0.531259 11.00000 -1.20000 AFIX 0 C8 1 0.448743 0.557356 0.590496 11.00000 0.02486 0.06169 = 0.04252 -0.00576 0.00928 -0.00381 C9 1 0.464826 0.527683 0.618441 11.00000 0.02758 0.04701 = 0.03149 -0.00417 0.01063 -0.00462 C10 1 0.459747 0.486540 0.608937 11.00000 0.03005 0.05846 = 0.03543 -0.00689 0.01212 -0.00548 C11 1 0.437826 0.477026 0.569137 11.00000 0.03845 0.05298 = 0.04592 -0.00390 0.01699 -0.00432 AFIX 43 H11 2 0.433785 0.449329 0.561851 11.00000 -1.20000 AFIX 0 C12 1 0.471397 0.453099 0.639855 11.00000 0.03739 0.05172 = 0.03861 -0.00430 0.01085 -0.00749 AFIX 23 H12A 2 0.470350 0.464721 0.663748 11.00000 -1.20000 H12B 2 0.451558 0.432088 0.629847 11.00000 -1.20000 AFIX 0 C13 1 0.508916 0.431510 0.653352 11.00000 0.04941 0.04779 = 0.03452 -0.00282 0.00951 -0.00221 C14 1 0.510089 0.389098 0.651549 11.00000 0.06154 0.04474 = 0.06401 -0.01109 0.00148 -0.00368 AFIX 43 H14 2 0.487280 0.374784 0.637244 11.00000 -1.20000 AFIX 0 C15 1 0.543272 0.367498 0.669863 11.00000 0.07207 0.05700 = 0.06823 -0.00306 0.01200 0.01217 C016 1 0.500000 0.511526 0.750000 10.50000 0.02876 0.03762 = 0.02780 0.00000 0.00340 0.00000 C16 1 0.576592 0.389429 0.692174 11.00000 0.06390 0.04419 = 0.05585 0.00097 0.02684 0.00601 AFIX 43 H16 2 0.599536 0.375051 0.705589 11.00000 -1.20000 AFIX 0 C017 1 0.500000 0.558543 0.750000 10.50000 0.02480 0.03147 = 0.03654 0.00000 0.00793 0.00000 C18 1 0.543155 0.450923 0.673634 11.00000 0.04670 0.03873 = 0.03855 -0.00154 0.02153 0.00139 C19 1 0.576884 0.430811 0.695092 11.00000 0.05746 0.05271 = 0.03861 0.00168 0.02811 0.00254 C20 1 0.544329 0.321487 0.667902 11.00000 0.10201 0.05177 = 0.13361 -0.01151 0.02671 0.00411 C21 1 0.505130 0.302055 0.652117 11.00000 0.11721 0.05361 = 0.13309 -0.00887 -0.00843 -0.01006 AFIX 137 H21A 2 0.493752 0.307474 0.670426 11.00000 -1.50000 H21B 2 0.507432 0.272801 0.649671 11.00000 -1.50000 H21C 2 0.489145 0.313464 0.626160 11.00000 -1.50000 AFIX 0 C22 1 0.563330 0.304197 0.712036 11.00000 0.08569 0.06415 = 0.14528 0.02039 0.00067 -0.00575 AFIX 137 H22A 2 0.590842 0.305434 0.722074 11.00000 -1.50000 H22B 2 0.555497 0.276081 0.712106 11.00000 -1.50000 H22C 2 0.555283 0.320493 0.728946 11.00000 -1.50000 AFIX 0 C022 1 0.630453 0.743078 0.652970 11.00000 0.02649 0.05243 = 0.03617 -0.00270 0.01588 -0.00800 C023 1 0.595688 0.652202 0.597560 11.00000 0.03760 0.05475 = 0.03604 -0.00364 0.01163 -0.01263 C23 1 0.568693 0.310450 0.647548 11.00000 0.25026 0.09435 = 0.18921 -0.04175 0.11259 0.01682 AFIX 137 H23A 2 0.555594 0.317258 0.619449 11.00000 -1.50000 H23B 2 0.573963 0.281381 0.650431 11.00000 -1.50000 H23C 2 0.592462 0.325489 0.659449 11.00000 -1.50000 AFIX 0 C24 1 0.612851 0.462862 0.762756 11.00000 0.02973 0.05849 = 0.04752 0.00828 0.01879 0.00442 C024 1 0.671087 0.839910 0.797260 11.00000 0.03570 0.05844 = 0.03905 0.00706 0.01050 0.00280 C25 1 0.627056 0.433970 0.792654 11.00000 0.04544 0.06055 = 0.06094 0.00208 0.02380 0.00322 AFIX 43 H25 2 0.635262 0.408808 0.786877 11.00000 -1.20000 AFIX 0 C025 1 0.738313 0.800618 0.742788 11.00000 0.03223 0.05690 = 0.04912 -0.00344 0.00521 0.00040 AFIX 43 H025 2 0.751891 0.783184 0.764375 11.00000 -1.20000 AFIX 0 C26 1 0.629773 0.440253 0.830506 11.00000 0.03833 0.07777 = 0.04085 0.01665 0.01222 0.00605 C27 1 0.616107 0.477636 0.837048 11.00000 0.03174 0.07044 = 0.03650 0.01037 0.00734 0.00541 AFIX 43 H27 2 0.616503 0.482603 0.862227 11.00000 -1.20000 AFIX 0 C027 1 0.669960 0.852063 0.831897 11.00000 0.03425 0.05338 = 0.04061 0.00088 0.00658 -0.00056 C28 1 0.602432 0.506816 0.809076 11.00000 0.02494 0.05850 = 0.03560 -0.00374 0.01174 -0.00464 C29 1 0.600669 0.499492 0.771543 11.00000 0.02484 0.05570 = 0.03797 0.00740 0.01138 -0.00412 C30 1 0.416006 0.463812 0.482010 11.00000 0.04640 0.08267 = 0.05117 -0.01443 0.01921 0.00261 AFIX 137 H30A 2 0.438732 0.477089 0.482959 11.00000 -1.50000 H30B 2 0.399459 0.456638 0.454641 11.00000 -1.50000 H30C 2 0.423140 0.439275 0.498207 11.00000 -1.50000 AFIX 0 C32 1 0.381494 0.527782 0.469203 11.00000 0.06230 0.07490 = 0.04378 0.00079 0.00848 0.00157 AFIX 137 H32A 2 0.366784 0.546191 0.477701 11.00000 -1.50000 H32B 2 0.365599 0.517676 0.442647 11.00000 -1.50000 H32C 2 0.403161 0.542262 0.468841 11.00000 -1.50000 AFIX 0 C033 1 0.736436 0.843278 0.691298 11.00000 0.04717 0.05386 = 0.06608 -0.00775 0.02947 -0.00429 AFIX 43 H033 2 0.748869 0.855245 0.676997 11.00000 -1.20000 AFIX 0 C34 1 0.648443 0.409642 0.864592 11.00000 0.07336 0.09173 = 0.05324 0.02684 0.02649 0.02781 C36 1 0.589692 0.547374 0.818774 11.00000 0.03219 0.05711 = 0.04015 0.00402 0.01773 -0.00009 AFIX 23 H36A 2 0.570554 0.559359 0.794159 11.00000 -1.20000 H36B 2 0.577602 0.542712 0.836875 11.00000 -1.20000 AFIX 0 C036 1 0.679081 0.881165 0.645231 11.00000 0.04119 0.05877 = 0.05330 -0.00116 0.02334 -0.00151 AFIX 23 H03F 2 0.696673 0.903609 0.647763 11.00000 -1.20000 H03H 2 0.656702 0.892856 0.647228 11.00000 -1.20000 AFIX 0 C37 1 0.621441 0.576706 0.837494 11.00000 0.03433 0.04780 = 0.03677 0.00101 0.01818 0.00081 C38 1 0.642537 0.576916 0.878761 11.00000 0.03496 0.06992 = 0.03786 0.00186 0.01689 0.00126 AFIX 43 H38 2 0.636586 0.558037 0.894386 11.00000 -1.20000 AFIX 0 C038 1 0.620273 0.633618 0.584736 11.00000 0.04605 0.05142 = 0.04485 -0.00703 0.01817 -0.01285 C39 1 0.672069 0.604293 0.897295 11.00000 0.03576 0.06926 = 0.03915 -0.00910 0.01909 -0.00123 C40 1 0.718442 0.563945 0.953633 11.00000 0.15209 0.10962 = 0.07137 -0.00263 -0.02298 0.03507 AFIX 137 H40A 2 0.729980 0.560334 0.982358 11.00000 -1.50000 H40B 2 0.738272 0.566485 0.944368 11.00000 -1.50000 H40C 2 0.702589 0.540506 0.941031 11.00000 -1.50000 AFIX 0 C041 1 0.494048 0.829029 0.552781 11.00000 0.04729 0.07675 = 0.03971 0.00941 0.01057 -0.01113 C41 1 0.668418 0.602792 0.962553 11.00000 0.05450 0.24772 = 0.03730 -0.00537 0.01624 -0.01931 AFIX 137 H41A 2 0.682986 0.605895 0.991132 11.00000 -1.50000 H41B 2 0.653942 0.577587 0.957093 11.00000 -1.50000 H41C 2 0.651102 0.625685 0.952225 11.00000 -1.50000 AFIX 0 C42 1 0.694615 0.601587 0.943099 11.00000 0.03246 0.08431 = 0.03098 -0.00525 0.00617 -0.00206 C43 1 0.722727 0.635860 0.958948 11.00000 0.08545 0.11782 = 0.04756 -0.00726 0.01485 -0.03852 AFIX 137 H43A 2 0.709550 0.661757 0.950707 11.00000 -1.50000 H43B 2 0.741744 0.633474 0.948539 11.00000 -1.50000 H43C 2 0.735072 0.634521 0.987852 11.00000 -1.50000 AFIX 0 C044 1 0.617982 0.824512 0.551191 11.00000 0.05024 0.06234 = 0.05908 0.00049 0.03020 -0.01470 C44 1 0.679747 0.631057 0.873896 11.00000 0.03283 0.06920 = 0.03600 0.00186 0.01078 0.00057 AFIX 43 H44 2 0.699529 0.649943 0.886479 11.00000 -1.20000 AFIX 0 C45 1 0.630617 0.605186 0.815103 11.00000 0.04103 0.07028 = 0.03298 -0.00223 0.01390 0.00276 C46 1 0.660386 0.632633 0.832387 11.00000 0.02745 0.05425 = 0.03783 -0.00664 0.01189 -0.00327 C047 1 0.689914 0.857881 0.585240 11.00000 0.06265 0.06856 = 0.05253 -0.00106 0.03012 -0.00668 AFIX 43 H047 2 0.714399 0.869515 0.596717 11.00000 -1.20000 AFIX 0 C48 1 0.833211 0.603162 0.839782 11.00000 0.06818 0.14523 = 0.07276 0.01790 0.02160 0.02451 AFIX 137 H48A 2 0.820052 0.590111 0.813986 11.00000 -1.50000 H48B 2 0.850584 0.583827 0.858595 11.00000 -1.50000 H48C 2 0.847452 0.626463 0.837227 11.00000 -1.50000 AFIX 0 C49 1 0.804665 0.617215 0.854533 11.00000 0.06706 0.15048 = 0.07509 0.01273 0.02638 0.03027 C049 1 0.798645 0.809433 0.731935 11.00000 0.04296 0.06310 = 0.08604 -0.01427 0.02390 -0.00785 C052 1 0.817149 0.782616 0.770364 11.00000 0.04346 0.06416 = 0.12600 0.00113 0.02024 0.00491 AFIX 137 H05T 2 0.843259 0.776327 0.775461 11.00000 -1.50000 H05U 2 0.802844 0.757446 0.766584 11.00000 -1.50000 H05V 2 0.816830 0.797433 0.792897 11.00000 -1.50000 AFIX 0 C53 1 0.769787 0.637860 0.823159 11.00000 0.03473 0.17349 = 0.04412 0.00940 0.01110 0.01374 C54 1 0.704181 0.656897 0.801544 11.00000 0.03723 0.07069 = 0.03925 -0.00586 0.02100 -0.01438 C55 1 0.736300 0.638989 0.828365 11.00000 0.03283 0.12876 = 0.03864 0.00908 0.01395 0.00567 AFIX 43 H55 2 0.736005 0.626912 0.851265 11.00000 -1.20000 AFIX 0 C56 1 0.769077 0.653400 0.788748 11.00000 0.03203 0.15238 = 0.04597 -0.00219 0.01497 -0.01266 AFIX 43 H56 2 0.791323 0.651929 0.784577 11.00000 -1.20000 AFIX 0 C1 1 0.705153 0.832658 0.529477 11.00000 0.07950 0.10255 = 0.08363 -0.00764 0.05907 -0.01129 C57 1 0.704132 0.670891 0.765768 11.00000 0.03928 0.04685 = 0.03972 -0.00407 0.01686 -0.00462 C58 1 0.669092 0.663385 0.809055 11.00000 0.03264 0.07138 = 0.03461 -0.00530 0.01247 -0.01299 AFIX 23 H58A 2 0.671819 0.689713 0.822572 11.00000 -1.20000 H58B 2 0.647053 0.665596 0.783109 11.00000 -1.20000 AFIX 0 C59 1 0.736530 0.671486 0.759325 11.00000 0.03657 0.08007 = 0.03983 -0.01075 0.01857 -0.02006 C059 1 0.581549 0.798950 0.537151 11.00000 0.08094 0.09518 = 0.06334 -0.02872 0.04647 -0.03938 AFIX 23 H05W 2 0.577561 0.786678 0.511543 11.00000 -1.20000 H05X 2 0.586527 0.776472 0.556183 11.00000 -1.20000 AFIX 0 C60 1 0.360523 0.471512 0.498121 11.00000 0.03834 0.09469 = 0.05537 -0.00057 0.01112 -0.01723 AFIX 137 H60A 2 0.368154 0.446410 0.513394 11.00000 -1.50000 H60B 2 0.342626 0.465305 0.470957 11.00000 -1.50000 H60C 2 0.348521 0.489506 0.510189 11.00000 -1.50000 AFIX 0 C134 1 0.755049 0.645828 0.569066 11.00000 0.13393 0.23162 = 0.11913 -0.01462 0.08871 -0.05710 AFIX 3 H13A 2 0.733339 0.662468 0.552606 11.00000 -1.50000 H13B 2 0.746759 0.617948 0.569456 11.00000 -1.50000 H13C 2 0.773789 0.646318 0.558186 11.00000 -1.50000 AFIX 0 C4 1 0.787741 0.703078 0.616048 11.00000 0.14937 0.12113 = 0.14498 0.02804 0.11899 -0.00790 AFIX 137 H4A 2 0.815123 0.701426 0.631487 11.00000 -1.50000 H4B 2 0.776681 0.718688 0.630752 11.00000 -1.50000 H4C 2 0.782140 0.716418 0.590779 11.00000 -1.50000 AFIX 0 C135 1 0.771458 0.661608 0.608644 11.00000 0.08948 0.10566 = 0.08202 -0.01299 0.06739 -0.02182 C64 1 0.627596 0.699689 0.488835 11.00000 0.11574 0.18629 = 0.05425 0.02283 0.03032 -0.07093 AFIX 137 H64A 2 0.648389 0.681138 0.503446 11.00000 -1.50000 H64B 2 0.630476 0.724388 0.504312 11.00000 -1.50000 H64C 2 0.627956 0.706528 0.463516 11.00000 -1.50000 AFIX 0 C65 1 0.582072 0.641653 0.456018 11.00000 0.11861 0.08030 = 0.04853 -0.01524 0.04519 -0.00868 AFIX 137 H65A 2 0.579301 0.648793 0.429502 11.00000 -1.50000 H65B 2 0.558613 0.629433 0.454216 11.00000 -1.50000 H65C 2 0.602813 0.622324 0.467996 11.00000 -1.50000 AFIX 0 C66 1 0.590634 0.679715 0.481499 11.00000 0.10051 0.06327 = 0.04740 -0.00001 0.03767 -0.00419 C67 1 0.559513 0.710098 0.458092 11.00000 0.12858 0.09280 = 0.04502 0.00543 0.03025 0.01205 AFIX 137 H67A 2 0.563514 0.735230 0.473205 11.00000 -1.50000 H67B 2 0.534877 0.698709 0.453389 11.00000 -1.50000 H67C 2 0.560278 0.715755 0.432735 11.00000 -1.50000 AFIX 0 C68 1 0.450287 0.601567 0.601932 11.00000 0.04135 0.04835 = 0.05575 -0.00278 0.02249 0.00395 AFIX 23 H68A 2 0.426105 0.608246 0.602984 11.00000 -1.20000 H68B 2 0.470354 0.604487 0.629087 11.00000 -1.20000 AFIX 0 C69 1 0.457137 0.632780 0.576704 11.00000 0.04317 0.05059 = 0.05909 -0.00035 0.02554 -0.00067 C70 1 0.428412 0.653170 0.547420 11.00000 0.04222 0.05998 = 0.06071 0.00468 0.00582 -0.01077 AFIX 43 H70 2 0.403195 0.645076 0.540902 11.00000 -1.20000 AFIX 0 C71 1 0.434607 0.685796 0.526405 11.00000 0.06538 0.08317 = 0.06024 0.01185 -0.00453 -0.01743 C72 1 0.470083 0.700169 0.539596 11.00000 0.05807 0.06696 = 0.04342 0.01219 0.00395 -0.01849 AFIX 43 H72 2 0.474195 0.724493 0.528515 11.00000 -1.20000 AFIX 0 C73 1 0.501387 0.680580 0.569196 11.00000 0.04653 0.05628 = 0.04245 0.00067 0.01663 -0.00347 C31 1 0.494164 0.645641 0.585783 11.00000 0.04633 0.05310 = 0.05932 0.00681 0.02281 0.01066 C76 1 0.400553 0.708310 0.493134 11.00000 0.07285 0.11646 = 0.08053 0.03289 -0.02075 -0.03651 C81 1 0.439496 0.909337 0.620813 11.00000 0.04021 0.06744 = 0.05552 0.00115 0.01391 0.00339 C82 1 0.389209 0.880409 0.562720 11.00000 0.03916 0.09418 = 0.05527 0.00076 0.00373 0.01812 C83 1 0.415287 0.852490 0.560733 11.00000 0.04333 0.08073 = 0.05013 -0.00176 0.00770 0.00460 AFIX 43 H83 2 0.406969 0.832921 0.540203 11.00000 -1.20000 AFIX 0 C84 1 0.453337 0.852582 0.588179 11.00000 0.03363 0.06432 = 0.05934 0.00645 0.01398 0.00035 C85 1 0.480329 0.821601 0.584528 11.00000 0.03735 0.06708 = 0.04386 0.00868 0.01128 -0.00694 AFIX 23 H85A 2 0.502664 0.819959 0.610289 11.00000 -1.20000 H85B 2 0.467775 0.794885 0.579540 11.00000 -1.20000 AFIX 0 C86 1 0.472576 0.846712 0.518055 11.00000 0.05359 0.13872 = 0.07136 0.03520 0.02131 -0.01107 AFIX 43 H86 2 0.448960 0.857937 0.514249 11.00000 -1.20000 AFIX 0 C87 1 0.402380 0.908463 0.592805 11.00000 0.03534 0.09437 = 0.04886 -0.00028 0.00340 0.00631 AFIX 43 H87 2 0.385297 0.927986 0.594382 11.00000 -1.20000 AFIX 0 C88 1 0.451798 0.939942 0.653859 11.00000 0.03263 0.08563 = 0.04565 -0.00231 0.01033 0.00912 AFIX 23 H88A 2 0.430525 0.945031 0.660910 11.00000 -1.20000 H88B 2 0.472720 0.928281 0.677345 11.00000 -1.20000 AFIX 0 C89 1 0.464471 0.979393 0.644137 11.00000 0.04005 0.06368 = 0.04410 0.00259 0.00929 0.01375 C90 1 0.438760 1.009612 0.623987 11.00000 0.04808 0.12354 = 0.03925 0.00015 0.00560 0.03395 AFIX 43 H90 2 0.412693 1.004508 0.616106 11.00000 -1.20000 AFIX 0 C91 1 0.449526 1.047554 0.614660 11.00000 0.06959 0.08009 = 0.05774 0.01762 0.02301 0.03521 C92 1 0.486913 1.053875 0.626106 11.00000 0.07144 0.06852 = 0.05120 0.01739 0.02574 0.02315 AFIX 43 H92 2 0.494704 1.079098 0.619955 11.00000 -1.20000 AFIX 0 C93 1 0.515004 1.024738 0.646807 11.00000 0.05457 0.05490 = 0.04017 0.00378 0.01635 0.00775 C94 1 0.503306 0.988137 0.654555 11.00000 0.03953 0.05978 = 0.03613 0.00630 0.00859 0.00786 C95 1 0.555726 1.033933 0.657056 11.00000 0.05924 0.05362 = 0.05320 0.00783 0.02970 0.01289 AFIX 23 H95A 2 0.557129 1.050091 0.635453 11.00000 -1.20000 H95B 2 0.569237 1.008204 0.658782 11.00000 -1.20000 AFIX 0 C96 1 0.575761 1.056952 0.695878 11.00000 0.04707 0.05210 = 0.05395 0.00131 0.02774 0.00276 C97 1 0.578822 1.098200 0.697542 11.00000 0.06057 0.05511 = 0.05514 0.01002 0.02897 0.00769 AFIX 43 H97 2 0.570093 1.112793 0.673413 11.00000 -1.20000 AFIX 0 C98 1 0.594029 1.119799 0.732687 11.00000 0.06534 0.05098 = 0.06295 0.00548 0.03296 0.00148 C99 1 0.605645 1.097642 0.767552 11.00000 0.04992 0.06127 = 0.05869 -0.00231 0.01943 -0.00362 AFIX 43 H99 2 0.615208 1.111819 0.791945 11.00000 -1.20000 AFIX 0 C100 1 0.603858 1.055671 0.768218 11.00000 0.04106 0.05223 = 0.05400 0.00389 0.02104 -0.00317 C101 1 0.589972 1.034917 0.731657 11.00000 0.03933 0.05083 = 0.05550 0.00673 0.02539 0.00731 C102 1 0.609393 1.033198 0.805626 11.00000 0.04357 0.04870 = 0.05379 0.00465 0.02070 0.00090 AFIX 23 H10A 2 0.584729 1.021361 0.801273 11.00000 -1.20000 H10B 2 0.615568 1.053587 0.826836 11.00000 -1.20000 AFIX 0 C103 1 0.638966 0.999319 0.821737 11.00000 0.04608 0.04568 = 0.04698 0.00091 0.01485 -0.00175 C104 1 0.629770 0.958322 0.814886 11.00000 0.03372 0.05159 = 0.03306 0.00199 0.01168 -0.00446 C105 1 0.655107 0.927751 0.834788 11.00000 0.04020 0.05827 = 0.03920 -0.00375 0.01125 -0.00451 C106 1 0.691699 0.939259 0.861598 11.00000 0.03413 0.05890 = 0.05548 -0.00082 0.00771 -0.00234 AFIX 43 H106 2 0.709869 0.919010 0.874941 11.00000 -1.20000 AFIX 0 C107 1 0.701663 0.979755 0.868855 11.00000 0.05277 0.05810 = 0.05396 0.00107 0.00228 -0.01282 C108 1 0.642683 0.885023 0.832037 11.00000 0.04138 0.05228 = 0.03878 0.00392 0.01499 0.00337 AFIX 23 H10C 2 0.619133 0.882123 0.807564 11.00000 -1.20000 H10D 2 0.636281 0.879673 0.854497 11.00000 -1.20000 AFIX 0 C111 1 0.599192 1.166020 0.733108 11.00000 0.11998 0.06138 = 0.08214 0.01172 0.04382 0.01359 C112 1 0.520560 0.833920 0.494938 11.00000 0.08811 0.16306 = 0.05057 0.01158 0.03046 -0.01599 AFIX 43 H112 2 0.528791 0.834546 0.474453 11.00000 -1.20000 AFIX 0 C114 1 0.484048 0.849141 0.486950 11.00000 0.07158 0.17925 = 0.08613 0.05149 0.02029 -0.00784 C117 1 0.597834 1.185977 0.768624 11.00000 0.16869 0.05265 = 0.11608 -0.00819 0.04601 -0.00458 AFIX 137 H11A 2 0.572159 1.195552 0.761899 11.00000 -1.50000 H11B 2 0.615285 1.208939 0.776794 11.00000 -1.50000 H11C 2 0.605172 1.166435 0.790306 11.00000 -1.50000 AFIX 0 C119 1 0.324113 0.908144 0.543635 11.00000 0.04590 0.20850 = 0.08119 -0.02885 0.00193 0.03597 AFIX 137 H11D 2 0.320898 0.896269 0.566001 11.00000 -1.50000 H11E 2 0.299365 0.911668 0.521372 11.00000 -1.50000 H11F 2 0.336565 0.934470 0.551360 11.00000 -1.50000 AFIX 0 C121 1 0.761913 0.743532 0.899436 11.00000 0.13830 0.11170 = 0.07357 0.00490 0.01604 0.06527 AFIX 137 H12C 2 0.747634 0.725020 0.877747 11.00000 -1.50000 H12D 2 0.775122 0.728051 0.923811 11.00000 -1.50000 H12E 2 0.780329 0.758346 0.893161 11.00000 -1.50000 AFIX 0 C123 1 0.592199 0.795728 0.794271 11.00000 0.14947 0.20258 = 0.21180 0.02314 0.07476 -0.03559 AFIX 23 H12F 2 0.585657 0.811607 0.769805 11.00000 -1.20000 H12G 2 0.615098 0.808961 0.814077 11.00000 -1.20000 AFIX 0 C2 1 0.687690 0.810391 0.492287 11.00000 0.12018 0.20565 = 0.14345 -0.08709 0.10420 -0.06999 AFIX 3 H2A 2 0.680440 0.783341 0.497197 11.00000 -1.50000 H2B 2 0.665200 0.825031 0.474267 11.00000 -1.50000 H2C 2 0.705550 0.808051 0.480377 11.00000 -1.50000 AFIX 0 C129 1 0.418716 1.077553 0.589807 11.00000 0.08502 0.09737 = 0.08167 0.02425 0.01150 0.04612 C131 1 0.424371 0.898907 0.452154 11.00000 0.17342 0.17325 = 0.11883 0.05125 0.02308 0.00603 AFIX 137 H13D 2 0.407018 0.875971 0.442381 11.00000 -1.50000 H13E 2 0.413842 0.922245 0.434793 11.00000 -1.50000 H13F 2 0.427879 0.905735 0.478984 11.00000 -1.50000 AFIX 0 N4 3 0.607575 0.759666 0.785678 11.00000 0.15241 0.20452 = 0.21492 0.02387 0.07134 -0.03609 AFIX 7 H4 2 0.596155 0.753046 0.759368 11.00000 -1.20000 AFIX 0 C145 1 0.563686 0.809082 0.806650 11.00000 0.17717 0.20307 = 0.20293 0.02234 0.09000 -0.02326 C137 1 0.611560 0.453410 0.721708 11.00000 0.04032 0.04599 = 0.05386 0.00129 0.02594 0.00727 AFIX 23 H13G 2 0.612808 0.479124 0.708789 11.00000 -1.20000 H13H 2 0.634049 0.437245 0.725294 11.00000 -1.20000 AFIX 0 N5 3 0.601194 0.700796 0.881449 11.00000 0.17922 0.28099 = 0.19671 0.00439 0.07212 -0.02276 AFIX 7 H5A 2 0.596783 0.727956 0.882139 11.00000 -1.20000 H5B 2 0.626584 0.696886 0.889609 11.00000 -1.20000 AFIX 0 C140 1 0.540756 0.676576 0.825421 11.00000 0.12792 0.13726 = 0.13991 0.01067 0.06881 -0.00830 C141 1 0.581135 0.686015 0.841478 11.00000 0.13688 0.16369 = 0.16536 -0.02510 0.07361 -0.01641 AFIX 23 H14A 2 0.594186 0.661175 0.839261 11.00000 -1.20000 H14B 2 0.584399 0.706336 0.823761 11.00000 -1.20000 AFIX 0 C142 1 0.759674 1.019916 0.881338 11.00000 0.05233 0.09739 = 0.12809 0.02627 -0.01281 -0.03397 AFIX 137 H14C 2 0.784083 1.029137 0.901403 11.00000 -1.50000 H14D 2 0.743159 1.043270 0.870168 11.00000 -1.50000 H14E 2 0.763429 1.005709 0.860310 11.00000 -1.50000 AFIX 0 N1 3 0.652194 0.493233 0.651017 11.00000 0.16684 0.16707 = 0.16587 0.05394 0.10668 0.07426 AFIX 7 H1A 2 0.665793 0.511769 0.644050 11.00000 -1.20000 H1B 2 0.655393 0.468170 0.642233 11.00000 -1.20000 AFIX 0 C122 1 0.806456 0.636948 0.628231 11.00000 0.12671 0.14497 = 0.17119 0.00695 0.11414 0.02990 AFIX 137 H12H 2 0.800441 0.608332 0.621925 11.00000 -1.50000 H12I 2 0.816828 0.640767 0.656893 11.00000 -1.50000 H12J 2 0.825075 0.645554 0.618735 11.00000 -1.50000 AFIX 0 PART 1 TI8 6 0.562908 0.619469 0.655255 91.00000 0.03438 0.05214 = 0.04067 0.00514 0.01257 -0.00777 C61 1 0.646459 0.426942 0.905921 -51.00000 0.08520 0.07345 = 0.07008 0.00224 0.02889 -0.00125 AFIX 137 H61A 2 0.664712 0.448916 0.917079 -51.00000 -1.50000 H61B 2 0.652494 0.404958 0.925203 -51.00000 -1.50000 H61C 2 0.621015 0.437034 0.899566 -51.00000 -1.50000 AFIX 0 C144 1 0.609600 0.376901 0.851578 -51.00000 0.16798 0.07181 = 0.09412 0.01924 0.07976 0.03139 AFIX 137 H14F 2 0.587337 0.392418 0.848904 -51.00000 -1.50000 H14G 2 0.615139 0.356358 0.872168 -51.00000 -1.50000 H14H 2 0.604691 0.363694 0.826415 -51.00000 -1.50000 AFIX 0 C17 1 0.345723 0.887018 0.491878 71.00000 0.05082 0.09656 = 0.04474 -0.00197 0.00635 0.00980 AFIX 137 H17A 2 0.358026 0.912695 0.491488 71.00000 -1.50000 H17B 2 0.319077 0.888288 0.473146 71.00000 -1.50000 H17C 2 0.358097 0.865010 0.484367 71.00000 -1.50000 AFIX 0 N2 3 0.639875 0.992153 0.636500 111.00000 0.09783 0.13231 = 0.15717 0.02557 0.04534 -0.00359 AFIX 7 H2D 2 0.616719 1.004179 0.626005 111.00000 -1.20000 H2E 2 0.639219 0.969665 0.622123 111.00000 -1.20000 AFIX 0 C51 1 0.820681 0.650550 0.890428 81.00000 0.09989 0.16105 = 0.07095 -0.00847 -0.00234 0.03176 AFIX 137 H51A 2 0.839455 0.637751 0.914329 81.00000 -1.50000 H51B 2 0.799762 0.660740 0.895654 81.00000 -1.50000 H51C 2 0.832384 0.673051 0.882719 81.00000 -1.50000 AFIX 0 C77 1 0.373416 0.728575 0.517667 21.00000 0.07598 0.08686 = 0.12088 0.02423 0.01880 0.01506 AFIX 137 H77A 2 0.358281 0.706986 0.521680 21.00000 -1.50000 H77B 2 0.356703 0.749926 0.501351 21.00000 -1.50000 H77C 2 0.390522 0.739822 0.543297 21.00000 -1.50000 AFIX 0 C79 1 0.410365 0.744136 0.477623 21.00000 0.13276 0.11747 = 0.11137 0.05342 0.04034 0.01160 AFIX 137 H79A 2 0.419659 0.764909 0.498226 21.00000 -1.50000 H79B 2 0.388028 0.754262 0.455112 21.00000 -1.50000 H79C 2 0.430077 0.737582 0.468991 21.00000 -1.50000 AFIX 0 C109 1 0.457627 0.850696 0.442559 -61.00000 0.11971 0.13771 = 0.12053 0.02168 0.05720 -0.00631 C115 1 0.421203 1.089599 0.554326 -41.00000 0.10579 0.12199 = 0.12379 0.04616 0.03729 0.02744 AFIX 137 H11G 2 0.445325 1.103281 0.560963 -41.00000 -1.50000 H11H 2 0.400448 1.108096 0.539461 -41.00000 -1.50000 H11I 2 0.419541 1.065682 0.538218 -41.00000 -1.50000 AFIX 0 C118 1 0.621332 1.179036 0.712877 31.00000 0.10952 0.09736 = 0.15948 0.02969 0.07719 -0.02667 AFIX 137 H11J 2 0.646058 1.165831 0.724613 31.00000 -1.50000 H11K 2 0.624666 1.208417 0.715346 31.00000 -1.50000 H11L 2 0.608352 1.171726 0.684892 31.00000 -1.50000 AFIX 0 C125 1 0.420005 1.110632 0.625013 -41.00000 0.11452 0.09852 = 0.15253 0.01424 0.02328 0.03680 AFIX 137 H12K 2 0.421706 1.095673 0.648317 -41.00000 -1.50000 H12L 2 0.397005 1.127053 0.614698 -41.00000 -1.50000 H12M 2 0.442048 1.128275 0.632356 -41.00000 -1.50000 AFIX 0 C128 1 0.376354 1.059087 0.582716 -41.00000 0.07331 0.15241 = 0.11816 0.05822 0.04773 0.06459 AFIX 3 H12N 2 0.373074 1.032228 0.570676 -41.00000 -1.50000 H12O 2 0.356484 1.077168 0.565126 -41.00000 -1.50000 H12P 2 0.374794 1.057067 0.608106 -41.00000 -1.50000 AFIX 0 C130 1 0.332428 0.837375 0.531865 71.00000 0.03367 0.08126 = 0.10013 -0.04141 0.00365 0.00359 AFIX 137 H13I 2 0.339586 0.818807 0.515813 71.00000 -1.50000 H13J 2 0.304875 0.838970 0.521058 71.00000 -1.50000 H13K 2 0.342523 0.827447 0.559109 71.00000 -1.50000 AFIX 0 C132 1 0.422527 0.828419 0.428562 -61.00000 0.09327 0.14840 = 0.07460 0.03054 -0.01589 -0.03372 AFIX 3 H13L 2 0.423637 0.799809 0.422352 -61.00000 -1.50000 H13M 2 0.404837 0.842589 0.404922 -61.00000 -1.50000 H13N 2 0.413937 0.830809 0.449552 -61.00000 -1.50000 AFIX 0 C133 1 0.468640 0.836936 0.410754 -61.00000 0.15076 0.16075 = 0.15609 0.01632 0.04302 -0.00055 AFIX 3 H13O 2 0.475430 0.859966 0.398614 -61.00000 -1.50000 H13P 2 0.447060 0.822716 0.390664 -61.00000 -1.50000 H13Q 2 0.490120 0.818396 0.422054 -61.00000 -1.50000 AFIX 0 C138 1 0.555768 1.184528 0.701609 31.00000 0.07077 0.03870 = 0.10268 0.01982 0.02530 0.01651 AFIX 137 H13R 2 0.551932 1.180348 0.674228 31.00000 -1.50000 H13S 2 0.554557 1.213485 0.706452 31.00000 -1.50000 H13T 2 0.536049 1.170306 0.706183 31.00000 -1.50000 AFIX 0 PART 2 TI8A 6 0.567044 0.598917 0.642762 -91.00000 0.02458 0.02976 = 0.02885 -0.00303 0.01198 0.00103 C63 1 0.622342 0.399957 0.882888 51.00000 0.08945 0.10466 = 0.06938 0.04105 0.04663 0.04750 AFIX 137 H63A 2 0.617879 0.424329 0.895167 51.00000 -1.50000 H63B 2 0.633611 0.379006 0.903032 51.00000 -1.50000 H63C 2 0.598345 0.390157 0.862516 51.00000 -1.50000 AFIX 0 C62 1 0.662192 0.372850 0.852285 51.00000 0.11855 0.10658 = 0.10421 0.07640 0.07923 0.07722 AFIX 137 H62A 2 0.640687 0.357793 0.833040 51.00000 -1.50000 H62B 2 0.675903 0.355806 0.875424 51.00000 -1.50000 H62C 2 0.679080 0.380617 0.840252 51.00000 -1.50000 AFIX 0 C19A 1 0.348441 0.919056 0.500166 -71.00000 0.14295 0.16179 = 0.13939 0.03005 0.05332 0.00021 AFIX 137 H19A 2 0.360864 0.942784 0.516051 -71.00000 -1.50000 H19B 2 0.322357 0.925878 0.482335 -71.00000 -1.50000 H19C 2 0.361993 0.910615 0.484636 -71.00000 -1.50000 AFIX 0 C24A 1 0.409633 0.708810 0.453406 -21.00000 0.11853 0.12323 = 0.08614 0.02194 0.02350 -0.02183 AFIX 137 H24A 2 0.433922 0.722095 0.459978 -21.00000 -1.50000 H24B 2 0.389659 0.723629 0.432018 -21.00000 -1.50000 H24C 2 0.410648 0.680999 0.444902 -21.00000 -1.50000 AFIX 0 C35 1 0.684865 0.426141 0.894129 11.00000 0.09644 0.16957 = 0.13535 0.07581 0.00526 0.02753 AFIX 137 H35A 2 0.705301 0.417713 0.887259 11.00000 -1.50000 H35B 2 0.689721 0.415860 0.920419 11.00000 -1.50000 H35C 2 0.683563 0.455719 0.894163 11.00000 -1.50000 AFIX 0 C47 1 0.797851 0.581248 0.873807 81.00000 0.07138 0.15713 = 0.13430 0.07384 0.04465 0.05052 AFIX 137 H47A 2 0.795957 0.557296 0.857662 81.00000 -1.50000 H47B 2 0.774275 0.584717 0.876615 81.00000 -1.50000 H47C 2 0.818789 0.577812 0.899960 81.00000 -1.50000 AFIX 0 C50 1 0.824609 0.659404 0.865570 -81.00000 0.18065 0.20688 = 0.16964 -0.01245 0.10382 0.07282 AFIX 137 H50A 2 0.851241 0.655626 0.883586 -81.00000 -1.50000 H50B 2 0.812369 0.675936 0.878490 -81.00000 -1.50000 H50C 2 0.822690 0.673037 0.841535 -81.00000 -1.50000 AFIX 0 C78 1 0.398986 0.750997 0.500506 -21.00000 0.07262 0.10496 = 0.09047 0.03813 -0.00143 -0.00421 AFIX 137 H78A 2 0.391490 0.754742 0.522155 -21.00000 -1.50000 H78B 2 0.380518 0.764109 0.476616 -21.00000 -1.50000 H78C 2 0.423886 0.763084 0.507747 -21.00000 -1.50000 AFIX 0 C80 1 0.339723 0.849601 0.499867 -71.00000 0.11027 0.15007 = 0.09243 -0.01291 0.01251 -0.01230 AFIX 137 H80A 2 0.361938 0.845065 0.494714 -71.00000 -1.50000 H80B 2 0.318841 0.859417 0.475763 -71.00000 -1.50000 H80C 2 0.332426 0.824170 0.508123 -71.00000 -1.50000 AFIX 0 C110 1 0.648726 1.170403 0.750999 -31.00000 0.08993 0.08731 = 0.10753 0.00163 0.05960 -0.02139 AFIX 137 H11M 2 0.660942 1.157207 0.776833 -31.00000 -1.50000 H11N 2 0.655753 1.199043 0.753630 -31.00000 -1.50000 H11O 2 0.656919 1.157388 0.732443 -31.00000 -1.50000 AFIX 0 C113 1 0.480305 0.918235 0.450966 61.00000 0.12421 0.17738 = 0.09150 0.07281 0.05983 0.02223 AFIX 137 H11P 2 0.490797 0.932577 0.476287 61.00000 -1.50000 H11Q 2 0.465115 0.936954 0.429887 61.00000 -1.50000 H11R 2 0.500909 0.907499 0.445502 61.00000 -1.50000 AFIX 0 C116 1 0.392802 1.089077 0.606094 41.00000 0.05293 0.08177 = 0.07567 0.03453 0.02680 0.02729 AFIX 137 H11S 2 0.380189 1.064934 0.609816 41.00000 -1.50000 H11T 2 0.373924 1.107697 0.587943 41.00000 -1.50000 H11U 2 0.406661 1.102442 0.631604 41.00000 -1.50000 AFIX 0 C120 1 0.584228 1.185966 0.696048 -31.00000 0.13192 0.06474 = 0.07617 0.00649 0.03369 -0.00458 AFIX 137 H12Q 2 0.594915 1.174042 0.679082 -31.00000 -1.50000 H12R 2 0.590684 1.214742 0.699953 -31.00000 -1.50000 H12S 2 0.556742 1.182901 0.683494 -31.00000 -1.50000 AFIX 0 C124 1 0.460118 0.865249 0.417687 61.00000 0.20050 0.13307 = 0.06942 0.06861 0.04725 0.02739 AFIX 137 H12T 2 0.485171 0.867792 0.418029 61.00000 -1.50000 H12U 2 0.441131 0.876352 0.392922 61.00000 -1.50000 H12V 2 0.454655 0.836669 0.419771 61.00000 -1.50000 AFIX 0 C126 1 0.437203 1.118677 0.584848 41.00000 0.07711 0.08412 = 0.10667 0.05277 0.05557 0.04974 AFIX 137 H12W 2 0.456800 1.127035 0.610506 41.00000 -1.50000 H12X 2 0.417763 1.139670 0.574784 41.00000 -1.50000 H12Y 2 0.448446 1.114689 0.566197 41.00000 -1.50000 AFIX 0 C127 1 0.400370 1.059039 0.547120 41.00000 0.10306 0.12158 = 0.07547 0.04405 0.02576 0.05998 AFIX 137 H12Z 2 0.420111 1.053169 0.538341 41.00000 -1.50000 H 2 0.382411 1.078397 0.528953 41.00000 -1.50000 HA 2 0.387141 1.034000 0.547426 41.00000 -1.50000 AFIX 0 C136 1 0.459175 0.888582 0.452586 61.00000 0.06977 0.09218 = 0.06791 0.00767 0.03403 -0.00828 PART 3 C52 1 0.809833 0.615619 0.895085 -81.00000 0.06617 0.09758 = 0.07725 0.01020 0.01376 0.01174 AFIX 137 H52A 2 0.798312 0.590883 0.899348 -81.00000 -1.50000 H52B 2 0.797849 0.639212 0.900775 -81.00000 -1.50000 H52C 2 0.836846 0.615677 0.912656 -81.00000 -1.50000 AFIX 0 C75 1 0.370646 0.679072 0.470312 11.00000 0.11255 0.18375 = 0.13851 0.05007 -0.04362 -0.02052 AFIX 137 H75A 2 0.382184 0.653444 0.468186 11.00000 -1.50000 H75B 2 0.355596 0.689875 0.443824 11.00000 -1.50000 H75C 2 0.354339 0.674519 0.483802 11.00000 -1.50000 AFIX 0 PART 2 O1A 5 0.526747 0.636692 0.629371 -101.00000 0.03282 0.05271 = 0.03548 0.01038 0.01488 -0.00141 N3 3 0.675624 0.996520 0.724796 -111.00000 0.07897 0.10950 = 0.13607 0.02443 0.03379 -0.00873 AFIX 7 H3A 2 0.696895 1.008920 0.725946 -111.00000 -1.20000 H3B 2 0.682374 0.974910 0.741576 -111.00000 -1.20000 AFIX 0 HKLF 4 REM ZN0907_BS_0m_a.res in C2/c REM wR2 = 0.3510, GooF = S = 1.205, Restrained GooF = 1.220 for all data REM R1 = 0.1148 for 24858 Fo > 4sig(Fo) and 0.1470 for all 37451 data REM 2445 parameters refined using 388 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.621, deepest hole -0.872, 1-sigma level 0.111 Q1 1 0.6947 0.9920 0.7740 11.00000 0.05 1.62 Q2 1 0.5480 0.5703 0.6026 11.00000 0.05 1.36 Q3 1 0.5000 0.6542 0.7500 10.50000 0.05 1.04 Q4 1 0.6317 0.8892 0.7180 11.00000 0.05 1.03 Q5 1 0.7395 0.6821 0.5621 11.00000 0.05 1.02 Q6 1 0.6771 0.9361 0.7701 11.00000 0.05 0.83 Q7 1 0.6094 0.7921 0.8768 11.00000 0.05 0.80 Q8 1 0.6862 0.5425 0.7706 11.00000 0.05 0.77 Q9 1 0.6682 0.5190 0.6871 11.00000 0.05 0.76 Q10 1 0.4894 0.6674 0.8103 11.00000 0.05 0.74 Q11 1 0.5632 0.6648 0.7813 11.00000 0.05 0.71 Q12 1 0.5251 0.9396 0.5741 11.00000 0.05 0.68 Q13 1 0.5379 0.3202 0.6110 11.00000 0.05 0.65 Q14 1 0.4509 0.7992 0.4195 11.00000 0.05 0.56 Q15 1 0.7868 0.6279 0.6003 11.00000 0.05 0.56 Q16 1 0.5638 0.6725 0.7537 11.00000 0.05 0.55 Q17 1 0.6406 0.6507 0.7684 11.00000 0.05 0.55 Q18 1 0.6849 0.9768 0.6823 11.00000 0.05 0.55 Q19 1 0.4943 0.7314 0.8503 11.00000 0.05 0.52 Q20 1 0.5681 0.7507 0.8476 11.00000 0.05 0.52 Q21 1 0.4830 0.8720 0.4905 11.00000 0.05 0.52 Q22 1 0.4469 0.8805 0.4259 11.00000 0.05 0.52 Q23 1 0.5714 0.5619 0.6998 11.00000 0.05 0.51 Q24 1 0.4568 0.8680 0.4467 11.00000 0.05 0.50 Q25 1 0.4612 0.8346 0.4376 11.00000 0.05 0.50 Q26 1 0.7722 0.9324 0.8837 11.00000 0.05 0.48 Q27 1 0.6206 0.4603 0.6333 11.00000 0.05 0.48 Q28 1 0.4694 0.8301 0.5077 11.00000 0.05 0.48 Q29 1 0.5000 0.7408 0.7500 10.50000 0.05 0.47 Q30 1 0.5867 0.9407 0.6834 11.00000 0.05 0.46 Q31 1 0.5888 0.9021 0.6897 11.00000 0.05 0.45 Q32 1 0.6339 0.8489 0.7552 11.00000 0.05 0.45 Q33 1 0.7171 1.0031 0.7480 11.00000 0.05 0.44 Q34 1 0.6329 0.9434 0.7807 11.00000 0.05 0.44 Q35 1 0.6773 0.5645 0.9593 11.00000 0.05 0.43 Q36 1 0.7612 0.7047 0.5904 11.00000 0.05 0.42 Q37 1 0.6035 0.7546 0.8616 11.00000 0.05 0.42 Q38 1 0.5447 0.7411 0.8758 11.00000 0.05 0.42 Q39 1 0.5187 0.7209 0.8704 11.00000 0.05 0.42 Q40 1 0.3887 0.6825 0.4589 11.00000 0.05 0.42 Q41 1 0.5874 0.5032 0.6385 11.00000 0.05 0.42 Q42 1 0.5515 0.9349 0.6200 11.00000 0.05 0.41 Q43 1 0.7754 0.9654 0.8900 11.00000 0.05 0.41 Q44 1 0.5459 0.7713 0.7982 11.00000 0.05 0.41 Q45 1 0.5833 0.3009 0.6870 11.00000 0.05 0.41 Q46 1 0.5967 0.3304 0.6425 11.00000 0.05 0.41 Q47 1 0.5754 0.9687 0.7022 11.00000 0.05 0.40 Q48 1 0.5910 0.7412 0.8696 11.00000 0.05 0.40 Q49 1 0.4861 0.8271 0.4801 11.00000 0.05 0.40 Q50 1 0.6378 0.9013 0.7826 11.00000 0.05 0.39 Q51 1 0.5161 0.6713 0.7311 11.00000 0.05 0.39 Q52 1 0.5819 0.8794 0.6231 11.00000 0.05 0.39 Q53 1 0.5184 0.8557 0.4962 11.00000 0.05 0.39 Q54 1 0.6394 0.6117 0.7675 11.00000 0.05 0.39 Q55 1 0.5322 0.6893 0.7601 11.00000 0.05 0.39 Q56 1 0.6980 0.9590 0.9251 11.00000 0.05 0.39 Q57 1 0.6399 1.1719 0.6786 11.00000 0.05 0.39 Q58 1 0.5307 0.6803 0.7026 11.00000 0.05 0.39 Q59 1 0.6162 0.8620 0.6485 11.00000 0.05 0.38 Q60 1 0.6733 1.0262 0.7515 11.00000 0.05 0.38 Q61 1 0.6892 0.8593 0.4889 11.00000 0.05 0.38 Q62 1 0.6204 0.5961 0.7776 11.00000 0.05 0.38 Q63 1 0.5932 0.6489 0.6622 11.00000 0.05 0.38 Q64 1 0.6609 0.5505 0.8600 11.00000 0.05 0.38 Q65 1 0.5912 0.7217 0.4696 11.00000 0.05 0.38 Q66 1 0.8057 0.5912 0.8492 11.00000 0.05 0.37 Q67 1 0.5033 0.8067 0.7965 11.00000 0.05 0.37 Q68 1 0.4836 0.8115 0.7993 11.00000 0.05 0.37 Q69 1 0.3208 0.8680 0.5505 11.00000 0.05 0.37 Q70 1 0.7192 1.0166 0.8404 11.00000 0.05 0.36 Q71 1 0.5525 1.0840 0.7078 11.00000 0.05 0.36 Q72 1 0.7063 1.0681 0.8969 11.00000 0.05 0.36 Q73 1 0.5935 0.7466 0.8144 11.00000 0.05 0.36 Q74 1 0.8012 0.7887 0.7979 11.00000 0.05 0.36 Q75 1 0.5574 0.6462 0.8053 11.00000 0.05 0.36 Q76 1 0.6258 0.5218 0.6631 11.00000 0.05 0.36 Q77 1 0.6378 0.6191 0.6397 11.00000 0.05 0.36 Q78 1 0.8405 0.6387 0.8415 11.00000 0.05 0.36 Q79 1 0.5217 0.7286 0.5492 11.00000 0.05 0.35 Q80 1 0.8377 0.6739 0.8679 11.00000 0.05 0.35 Q81 1 0.6566 0.4483 0.6417 11.00000 0.05 0.35 Q82 1 0.4296 0.8073 0.3893 11.00000 0.05 0.35 Q83 1 0.4675 0.6413 0.5815 11.00000 0.05 0.35 Q84 1 0.5868 1.2122 0.7888 11.00000 0.05 0.35 Q85 1 0.8277 0.6999 0.8678 11.00000 0.05 0.35 Q86 1 0.4746 0.7941 0.4280 11.00000 0.05 0.35 Q87 1 0.3690 0.7737 0.4201 11.00000 0.05 0.34 Q88 1 0.6868 0.4014 0.8686 11.00000 0.05 0.34 Q89 1 0.4992 0.6917 0.7586 11.00000 0.05 0.34 Q90 1 0.6045 0.5688 0.7711 11.00000 0.05 0.34 Q91 1 0.7043 0.9038 0.6308 11.00000 0.05 0.34 Q92 1 0.6718 0.6521 0.9518 11.00000 0.05 0.34 Q93 1 0.8008 0.9578 0.9260 11.00000 0.05 0.34 Q94 1 0.4988 0.5699 0.6915 11.00000 0.05 0.34 Q95 1 0.6345 0.9617 0.6011 11.00000 0.05 0.34 Q96 1 0.6189 1.1421 0.6781 11.00000 0.05 0.34 Q97 1 0.5834 0.6219 0.8508 11.00000 0.05 0.34 Q98 1 0.5327 0.6866 0.7180 11.00000 0.05 0.34 Q99 1 0.5089 0.6994 0.7323 11.00000 0.05 0.33 ; _shelx_res_checksum 66584 _shelx_fab_file ; -46 0 16 -4.0443 1.1707 -46 0 18 -10.5372 -1.5164 -46 0 20 3.6611 0.6348 -46 0 22 -18.4208 1.0820 -46 2 16 -1.3531 2.0374 -46 2 17 1.7760 1.1277 -46 2 18 -4.6246 0.1262 -46 2 19 9.9495 -1.1827 -46 2 20 5.3370 -0.1381 -46 2 21 0.9991 1.7495 -45 1 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12 1 -3.8055 -0.1619 36 12 2 -4.7581 -0.0565 36 12 3 -0.9697 -0.0317 36 12 4 8.9805 0.4945 36 12 5 -2.6905 -0.1246 36 12 6 -7.3693 0.5699 36 12 7 -0.2007 0.3401 36 14 0 9.2364 0.0531 36 14 1 -3.9305 -0.2678 36 14 2 -2.4553 0.3087 36 14 3 5.6977 0.9595 36 14 4 -1.8488 -0.1744 36 14 5 -5.9910 -0.0328 36 16 0 5.7799 0.0606 36 16 1 -8.7486 0.4264 36 16 2 5.7518 0.6148 36 16 3 -4.5403 -0.5398 36 16 4 9.2511 -0.0221 36 18 0 2.9419 -0.2203 36 18 1 -2.8870 1.0851 36 18 2 -1.9780 0.0375 37 1 0 -2.5440 0.8580 37 1 1 1.8184 -1.2510 37 1 2 -0.1775 0.0968 37 1 3 7.5362 0.8073 37 1 4 8.9475 -1.2422 37 1 5 -1.1195 -0.2417 37 1 6 0.1984 -0.6208 37 1 7 5.1742 2.0696 37 1 8 -11.7028 0.1929 37 3 0 -1.2803 -0.2021 37 3 1 5.8440 0.7788 37 3 2 -6.4372 -0.8022 37 3 3 2.2182 -0.5562 37 3 4 3.0627 -0.6878 37 3 5 2.3207 -0.5345 37 3 6 3.3174 -0.2897 37 3 7 4.8157 1.1680 37 3 8 -3.6194 -1.5009 37 5 0 3.5097 -0.7356 37 5 1 2.6628 -0.0645 37 5 2 3.4065 -0.0643 37 5 3 1.6289 -0.7043 37 5 4 -0.6630 0.6772 37 5 5 11.6031 0.5517 37 5 6 0.9573 0.1183 37 5 7 -5.4080 0.1561 37 5 8 -2.5146 -1.8495 37 7 0 7.7989 0.6894 37 7 1 0.0507 0.1657 37 7 2 -4.7210 -0.2069 37 7 3 -16.0664 0.5449 37 7 4 -3.1676 0.2817 37 7 5 4.4384 -0.2537 37 7 6 1.7078 -0.1220 37 7 7 0.2897 -1.3418 37 9 0 2.0939 -0.2167 37 9 1 -5.9291 -0.3045 37 9 2 -2.5491 0.0159 37 9 3 3.9873 -0.0489 37 9 4 7.1514 0.9244 37 9 5 2.2107 -0.4859 37 9 6 -8.6397 -0.4978 37 11 0 1.6767 -0.2856 37 11 1 -6.8436 0.0620 37 11 2 -1.0594 -0.0607 37 11 3 -11.1289 0.1240 37 11 4 6.9236 0.5508 37 11 5 -7.9655 -0.4698 37 13 0 -6.9451 -0.1460 37 13 1 0.8512 0.3507 37 13 2 1.0606 0.2558 37 13 3 8.4440 0.8158 37 13 4 3.8351 0.4105 37 15 0 2.4378 0.4053 37 15 1 5.1605 -0.2292 37 15 2 8.9469 -0.3845 37 15 3 -8.7542 0.2023 37 17 0 -6.1071 -0.1631 37 17 1 6.2669 -0.0097 38 0 0 -1.8113 3.1124 38 0 2 -4.3231 0.3084 38 0 4 7.0439 -1.9094 38 0 6 -1.6073 1.6958 38 2 0 1.8525 0.9544 38 2 1 1.4619 -1.0700 38 2 2 1.8259 2.2232 38 2 3 -2.3459 -0.3402 38 2 4 -6.2602 -0.2195 38 2 5 7.6469 0.1465 38 2 6 5.7634 -0.2189 38 2 7 -5.3168 0.4152 38 4 0 -8.9728 1.7903 38 4 1 -2.4589 -1.0385 38 4 2 -1.5180 -0.5486 38 4 3 -4.1316 -0.6520 38 4 4 8.0331 0.7244 38 4 5 0.7558 0.4610 38 4 6 1.2184 0.3674 38 6 0 3.7669 0.0560 38 6 1 -7.5645 0.1649 38 6 2 -4.3276 -0.1049 38 6 3 2.5271 -0.0606 38 6 4 -0.9218 1.4654 38 6 5 0.6524 -0.6369 38 6 6 -1.9153 0.9108 38 8 0 -5.6142 -0.2700 38 8 1 -9.1887 -0.1992 38 8 2 -8.3546 -0.0553 38 8 3 -1.3227 0.1604 38 8 4 4.4672 -0.1559 38 8 5 2.7962 -0.8898 38 10 0 -1.6738 0.1647 38 10 1 -4.8241 -0.5569 38 10 2 2.3561 -0.4325 38 10 3 -2.5228 0.2539 38 10 4 -2.7018 -0.9534 38 12 0 -1.4327 -0.4986 38 12 1 2.4037 0.0909 38 12 2 -0.5138 -0.1112 38 12 3 -2.9547 0.3930 38 14 0 -2.6083 0.0235 38 14 1 3.2014 0.9868 38 14 2 0.1006 -0.1960 38 16 0 0.7056 0.2217 39 1 0 5.2178 -0.2455 39 1 1 5.1548 -0.6201 39 1 2 9.1284 -1.1215 39 1 3 5.7764 0.4566 39 1 4 5.6836 -1.0035 39 1 5 -5.2489 1.2278 39 3 0 1.3517 -1.1028 39 3 1 -6.8141 1.9505 39 3 2 6.9609 -0.3810 39 3 3 3.7765 -0.6237 39 3 4 6.3333 -1.5301 39 3 5 1.5568 2.0888 39 5 0 -1.4944 -1.1960 39 5 1 6.7627 -0.6514 39 5 2 -4.1556 0.5207 39 5 3 8.8064 1.2065 39 5 4 3.2987 -0.3593 39 7 0 -10.3776 -0.6322 39 7 1 -8.4638 -0.5050 39 7 2 0.3962 0.0834 39 7 3 11.7470 0.3413 39 7 4 -9.2831 -0.4389 39 9 0 -5.9793 0.0986 39 9 1 0.3542 -0.4385 39 9 2 4.3910 -0.4641 39 9 3 3.4177 0.5344 39 11 0 -3.1839 0.1286 39 11 1 4.7960 -0.3630 39 11 2 0.7231 -0.4503 39 13 0 13.1853 0.7941 40 0 0 5.7602 1.4220 40 0 2 14.2377 -3.9564 40 2 0 3.4634 -0.2680 40 2 1 1.1163 -0.6585 40 2 2 0.6523 -0.5794 40 2 3 1.8538 0.7408 40 4 0 -9.3616 1.2471 40 4 1 -5.6987 -0.8738 40 4 2 1.7807 0.2963 40 4 3 -3.8237 -0.1134 40 6 0 -3.9461 0.7556 40 6 1 0.5868 -0.2401 40 6 2 -9.5331 1.7706 40 8 0 -3.1957 -0.4484 40 8 1 -6.3576 0.3064 40 10 0 -1.6586 -0.0037 41 1 0 5.7991 0.0153 41 1 1 8.8002 0.1627 41 3 0 4.7689 1.0802 41 3 1 4.4959 0.9955 41 5 0 -6.1391 1.3748 41 7 0 6.1767 -0.2727 0 0 0 0.0 0.0 ; _shelx_fab_checksum 2619 _olex2_submission_special_instructions 'No special instructions were received' ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-1-H3PO4 _database_code_depnum_ccdc_archive 'CCDC 2240658' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2023-08-09 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; # start Validation Reply Form _vrf_PLAT084_Ti16L4-1-H3PO4 ; PROBLEM:High wR2 Value (i.e. > 0.25) ................... 0.39 Report RESPONSE:After the crystal was immersed in acid and alkali, cracks appeared on the surface of the crystal, and the high-angle diffraction points disappeared, resulting in poor diffraction data collected. ; _vrf_PLAT341_Ti16L4-1-H3PO4 ; PROBLEM:Low Bond Precision on C-C Bonds ............... 0.01949 Ang. RESPONSE:The thermal vibration of free water molecules is large. ; _vrf_PLAT417_Ti16L4-1-H3PO4 ; PROBLEM: Short Inter D-H..H-D H8B ..H9D . 1.87 Ang. 1-x,y,3/2-z = 2_656 Check RESPONSE:The hydrogen receptor of free water molecule cannot be found. ; _vrf_PLAT420_Ti16L4-1-H3PO4 ; PROBLEM: D-H Bond Without Acceptor O9 --H9C . Please Check RESPONSE:The hydrogen receptor of free water molecule cannot be found. ; _vrf_THETM01_Ti16L4-1-H3PO4 ; PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5558 RESPONSE: A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data parameter ratio that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this. ; _vrf_PLAT029_Ti16L4-1-H3PO4 ; PROBLEM:_diffrn_measured_fraction_theta_full value Low . 0.956 Why? RESPONSE: A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data parameter ratio that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this. ; _vrf_PLAT936_Ti16L4-1-H3PO4 ; PROBLEM:The Embedded .res File Includes a DAMP Command . 5000.0 Report. RESPONSE:The thermal vibration of free water molecules is large. ; # end Validation Reply Form _audit_creation_date 2023-03-26 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C360 H416 O66.8 Ti16, 8(H2 O), 48[H2O], 3[H2O], 5[H2O]' _chemical_formula_sum 'C360 H432 O74.81 Ti16' _chemical_formula_weight 6722.31 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3610 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 38.634(3) _cell_length_b 32.619(3) _cell_length_c 37.291(3) _cell_angle_alpha 90 _cell_angle_beta 114.837(2) _cell_angle_gamma 90 _cell_volume 42646(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9949 _cell_measurement_temperature 180.0 _cell_measurement_theta_max 47.77 _cell_measurement_theta_min 2.19 _shelx_estimated_absorpt_T_max 0.605 _shelx_estimated_absorpt_T_min 0.456 _exptl_absorpt_coefficient_mu 1.865 _exptl_absorpt_correction_T_max 0.7495 _exptl_absorpt_correction_T_min 0.4646 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1557 before and 0.0771 after correction. The Ratio of minimum to maximum transmission is 0.6199. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.047 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 14170 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0952 _diffrn_reflns_av_unetI/netI 0.1187 _diffrn_reflns_Laue_measured_fraction_full 0.956 _diffrn_reflns_Laue_measured_fraction_max 0.956 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 86608 _diffrn_reflns_point_group_measured_fraction_full 0.956 _diffrn_reflns_point_group_measured_fraction_max 0.956 _diffrn_reflns_theta_full 47.479 _diffrn_reflns_theta_max 47.479 _diffrn_reflns_theta_min 2.379 _diffrn_ambient_temperature 180.0 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.956 _diffrn_measured_fraction_theta_max 0.956 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 2.86 _diffrn_source_power 0.19977099999999998 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 69.85 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 15975 _reflns_number_total 28360 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection 'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 0.981 _refine_diff_density_min -0.471 _refine_diff_density_rms 0.087 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.992 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2094 _refine_ls_number_reflns 28360 _refine_ls_number_restraints 369 _refine_ls_R_factor_all 0.1727 _refine_ls_R_factor_gt 0.1242 _refine_ls_restrained_S_all 1.009 _refine_ls_shift/su_max 0.066 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+200.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3362 _refine_ls_wR_factor_ref 0.3708 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Restrained distances C5-C66 2.3 with sigma of 0.01 C66-C74 1.45 with sigma of 0.01 H8B-H11G 2 with sigma of 0.01 H18A-H13 2 with sigma of 0.01 C24-C23 1.55 with sigma of 0.01 H12C-H114 2 with sigma of 0.01 H24C-H27 2 with sigma of 0.01 H111-H13L 2 with sigma of 0.01 C130-C128 1.45 with sigma of 0.01 C127-C128 1.45 with sigma of 0.01 H80-H85C 2 with sigma of 0.01 H13L-H111 2 with sigma of 0.01 C128-C129 1.45 with sigma of 0.02 H12L-H12M 2 with sigma of 0.01 C128-C57 1.55 with sigma of 0.01 3. Uiso/Uaniso restraints and constraints C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C5 \\sim C66 \\sim C74 \\sim C134: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C25 \\sim C24 \\sim C136 \\sim C23: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C18 \\sim C19 \\sim C16 \\sim C17: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C94 \\sim C117 \\sim C93 \\sim C85: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C45 \\sim C46 \\sim C44 \\sim C140: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C20 \\sim C138 \\sim C21 \\sim C22: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C130) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4.a Riding coordinates: C120(H12D,H12E,H12F), C130(H13L,H13M,H13N), C132(H13R,H13S,H13T), C122(H12P, H12Q,H12R), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C129(H12V,H12W,H12X) 4.b Free rotating group: O8(H8A,H8B), O9(H9C,H9D), O11(H11F,H11G), O10(H10F,H10G) 4.c Secondary CH2 refined with riding coordinates: C017(H01A,H01B), C67(H67A,H67B), C84(H84A,H84B), C131(H13A,H13B), C32(H32A, H32B), C101(H10A,H10B), C02M(H02A,H02B), C02N(H02C,H02D), C9(H9A,H9B), C02Z(H02E,H02F), C031(H03A,H03B), C038(H03C,H03D), C03C(H03E,H03F), C041(H04A, H04B), C112(H11A,H11B), C04V(H04I,H04J) 4.d Aromatic/amide H refined with riding coordinates: C11(H11), C01H(H01H), C13(H13), C62(H62), C88(H88), C96(H96), C58(H58), C39(H39), C86(H86), C98(H98), C80(H80), C35(H35), C73(H73), C41(H41), C034(H034), C71(H71), C78(H78), C107(H107), C105(H105), C31(H31), C03I(H03I), C03K(H03K), C8(H8), C27(H27), C044(H044), C114(H114), C116(H116), C126(H126), C139(H139), C56(H56), C52(H52), C111(H111) 4.e Idealised Me refined as rotating group: C6(H6A,H6B,H6C), C77(H77A,H77B,H77C), C047(H04C,H04D,H04E), C59(H59A,H59B, H59C), C19(H19A,H19B,H19C), C135(H13C,H13D,H13E), C04J(H04F,H04G,H04H), C65(H65A,H65B,H65C), C64(H64A,H64B,H64C), C18(H18A,H18B,H18C), C92(H92A,H92B, H92C), C109(H10C,H10D,H10E), C85(H85A,H85B,H85C), C17(H17A,H17B,H17C), C94(H94A,H94B,H94C), C76(H76A,H76B,H76C), C4(H4A,H4B,H4C), C134(H13F,H13G, H13H), C058(H05A,H05B,H05C), C44(H44A,H44B,H44C), C110(H11C,H11D,H11E), C21(H21A,H21B,H21C), C121(H12A,H12B,H12C), C20(H20A,H20B,H20C), C93(H93A,H93B, H93C), C49(H49A,H49B,H49C), C1(H1A,H1B,H1C), C137(H13I,H13J,H13K), C24(H24A, H24B,H24C), C124(H12G,H12H,H12I), C2(H2A,H2B,H2C), C123(H12J,H12K,H12L), C125(H12M,H12N,H12O), C136(H13O,H13P,H13Q), C45(H45A,H45B,H45C), C25(H25A,H25B, H25C), C5(H5A,H5B,H5C), C138(H13U,H13V,H13W), C127(H12S,H12T,H12U), C66(H66A, H66B,H66C), C47(H47A,H47B,H47C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti5 Ti 0.64415(2) 0.65860(2) 0.68806(2) 0.0770(2) Uani 1 1 d . . . . . Ti8 Ti 0.52952(2) 0.53638(2) 0.69346(2) 0.0779(2) Uani 1 1 d . . . . . Ti1 Ti 0.56563(2) 0.94528(2) 0.73677(2) 0.0793(2) Uani 1 1 d . . . . . Ti4 Ti 0.60158(2) 0.81895(2) 0.63916(2) 0.0810(2) Uani 1 1 d . . . . . Ti7 Ti 0.61335(2) 0.57461(2) 0.73078(2) 0.0844(2) Uani 1 1 d . . . . . Ti6 Ti 0.56989(2) 0.60433(2) 0.64456(2) 0.0885(3) Uani 1 1 d . . . . . Ti2 Ti 0.54840(2) 0.90274(2) 0.65410(2) 0.0866(2) Uani 1 1 d . . . . . Ti3 Ti 0.62690(2) 0.87482(2) 0.71643(2) 0.0905(3) Uani 1 1 d . . . . . O09 O 0.51305(6) 0.49662(6) 0.72810(6) 0.0755(8) Uani 1 1 d . . . . . O0A O 0.63850(6) 0.77236(7) 0.63709(5) 0.0729(8) Uani 1 1 d . . . . . O1 O 0.48577(6) 0.57650(7) 0.77076(6) 0.0768(8) Uani 1 1 d . . . . . O0C O 0.65535(6) 0.70665(7) 0.65624(6) 0.0739(8) Uani 1 1 d . . . . . O0D O 0.59139(6) 0.77088(7) 0.67168(6) 0.0771(8) Uani 1 1 d . . . . . O0E O 0.68100(6) 0.62844(8) 0.68286(6) 0.0794(8) Uani 1 1 d . . . . . O0F O 0.58393(6) 0.52839(7) 0.73884(6) 0.0758(8) Uani 1 1 d . . . . . O0G O 0.60648(6) 0.70537(7) 0.68894(6) 0.0762(8) Uani 1 1 d . . . . . O0H O 0.52536(6) 0.98545(7) 0.74237(6) 0.0757(8) Uani 1 1 d . . . . . O00I O 0.59323(6) 0.98835(8) 0.73353(6) 0.0839(9) Uani 1 1 d . . . . . O00J O 0.53679(6) 0.49245(7) 0.66878(6) 0.0789(8) Uani 1 1 d . . . . . O00K O 0.47467(6) 0.90524(7) 0.75703(6) 0.0796(8) Uani 1 1 d . . . . . O00L O 0.64939(6) 0.83716(8) 0.68986(6) 0.0790(8) Uani 1 1 d . . . . . O00M O 0.48064(6) 0.54416(7) 0.65607(6) 0.0823(8) Uani 1 1 d . . . . . O00N O 0.53144(6) 0.95023(8) 0.67634(6) 0.0839(9) Uani 1 1 d . . . . . O00O O 0.60460(6) 0.64099(7) 0.63192(6) 0.0836(9) Uani 1 1 d . . . . . O00P O 0.61507(6) 0.62134(8) 0.69927(6) 0.0895(9) Uani 1 1 d . . . . . O00Q O 0.55962(7) 0.79919(8) 0.59698(6) 0.0917(9) Uani 1 1 d . . . . . O00R O 0.67750(6) 0.67800(8) 0.73668(6) 0.0804(8) Uani 1 1 d . . . . . O00S O 0.59247(6) 0.93981(8) 0.79026(6) 0.0867(9) Uani 1 1 d . . . . . O00T O 0.55675(7) 0.57734(8) 0.68407(6) 0.0942(9) Uani 1 1 d . . . . . O00U O 0.61624(7) 0.84986(8) 0.60909(6) 0.0954(10) Uani 1 1 d . . . . . O00V O 0.58184(6) 0.90299(8) 0.71571(6) 0.0907(9) Uani 1 1 d . . . . . O00W O 0.58140(7) 0.85565(9) 0.66170(7) 0.0993(10) Uani 1 1 d . . . . . C00X C 0.500000 0.51342(13) 0.750000 0.0685(16) Uani 1 2 d S T P . . O00Y O 0.63459(8) 0.84179(9) 0.75797(6) 0.1047(10) Uani 1 1 d . . . . . O00Z O 0.52805(6) 0.63907(8) 0.62491(7) 0.1000(10) Uani 1 1 d . . . . . C133 C 0.500000 0.55980(15) 0.750000 0.0661(15) Uani 1 2 d S T P . . O011 O 0.61709(8) 0.60387(9) 0.77452(6) 0.1067(11) Uani 1 1 d . . . . . C012 C 0.500000 0.96956(16) 0.750000 0.0757(17) Uani 1 2 d S T P . . C013 C 0.500000 0.92177(15) 0.750000 0.0721(17) Uani 1 2 d S T P . . C014 C 0.63749(8) 0.73844(11) 0.65320(9) 0.0713(12) Uani 1 1 d . . . . . O015 O 0.50452(7) 0.87312(10) 0.64244(8) 0.1130(12) Uani 1 1 d . . . . . C016 C 0.60943(9) 0.73858(10) 0.67298(8) 0.0692(11) Uani 1 1 d . . . . . C017 C 0.68248(9) 0.77818(10) 0.75105(9) 0.0723(12) Uani 1 1 d . . . . . H01A H 0.690119 0.748968 0.754210 0.087 Uiso 1 1 calc R U . . . H01B H 0.655109 0.779491 0.732707 0.087 Uiso 1 1 calc R U . . . C67 C 0.67883(10) 0.66082(13) 0.81114(9) 0.0905(14) Uani 1 1 d . . . . . H67A H 0.656388 0.666094 0.785932 0.109 Uiso 1 1 calc R U . . . H67B H 0.684523 0.686672 0.826450 0.109 Uiso 1 1 calc R U . . . C90 C 0.59882(8) 0.49766(11) 0.76704(9) 0.0749(12) Uani 1 1 d . . . . . C12 C 0.71937(10) 0.79449(12) 0.86223(10) 0.0875(14) Uani 1 1 d . . . . . C82 C 0.53310(9) 0.45083(11) 0.67075(10) 0.0799(13) Uani 1 1 d . . . . . C36 C 0.65409(10) 0.91763(11) 0.83508(9) 0.0810(13) Uani 1 1 d . . . . . C83 C 0.56570(10) 0.42806(12) 0.69204(11) 0.0891(14) Uani 1 1 d . . . . . C11 C 0.69514(9) 0.82604(11) 0.86384(10) 0.0791(13) Uani 1 1 d . . . . . H11 H 0.697728 0.836301 0.888680 0.095 Uiso 1 1 calc R U . . . C01F C 0.71183(9) 0.65168(12) 0.80156(9) 0.0831(13) Uani 1 1 d . . . . . C14 C 0.68732(9) 0.79455(10) 0.79022(9) 0.0733(12) Uani 1 1 d . . . . . C01H C 0.74285(9) 0.79283(11) 0.74521(10) 0.0802(13) Uani 1 1 d . . . . . H01H H 0.754465 0.773558 0.765940 0.096 Uiso 1 1 calc R U . . . C89 C 0.60335(9) 0.50665(12) 0.80713(9) 0.0776(12) Uani 1 1 d . . . . . C91 C 0.60910(8) 0.45999(12) 0.75767(9) 0.0786(13) Uani 1 1 d . . . . . C84 C 0.60367(9) 0.44970(12) 0.71588(10) 0.0832(13) Uani 1 1 d . . . . . H84A H 0.624852 0.431817 0.717107 0.100 Uiso 1 1 calc R U . . . H84B H 0.604777 0.475293 0.702127 0.100 Uiso 1 1 calc R U . . . C13 C 0.71452(8) 0.77954(12) 0.82651(9) 0.0793(13) Uani 1 1 d . . . . . H13 H 0.730448 0.757602 0.825942 0.095 Uiso 1 1 calc DR U . . . C99 C 0.44843(9) 0.56375(11) 0.58919(10) 0.0856(14) Uani 1 1 d . . . . . C01N C 0.57728(10) 0.67662(11) 0.57002(9) 0.0807(13) Uani 1 1 d . . . . . C43 C 0.70491(10) 0.63330(11) 0.66543(9) 0.0794(13) Uani 1 1 d . . . . . C81 C 0.49738(9) 0.43288(12) 0.65335(10) 0.0840(13) Uani 1 1 d . . . . . C61 C 0.62591(9) 0.57602(12) 0.83730(9) 0.0837(13) Uani 1 1 d . . . . . C01R C 0.70450(9) 0.80000(10) 0.73315(9) 0.0752(12) Uani 1 1 d . . . . . C62 C 0.64318(9) 0.57856(14) 0.87906(10) 0.0947(15) Uani 1 1 d . . . . . H62 H 0.633998 0.561754 0.893993 0.114 Uiso 1 1 calc R U . . . C88 C 0.61979(9) 0.47624(12) 0.83489(10) 0.0825(13) Uani 1 1 d . . . . . H88 H 0.625039 0.482008 0.861649 0.099 Uiso 1 1 calc R U . . . C63 C 0.67308(9) 0.60501(13) 0.89842(9) 0.0894(14) Uani 1 1 d . . . . . C10 C 0.66731(9) 0.84229(11) 0.82894(9) 0.0747(12) Uani 1 1 d . . . . . C60 C 0.63789(10) 0.60244(12) 0.81579(9) 0.0853(13) Uani 1 1 d . . . . . C131 C 0.46067(9) 0.45857(11) 0.63884(10) 0.0882(14) Uani 1 1 d . . . . . H13A H 0.438880 0.439312 0.628273 0.106 Uiso 1 1 calc R U . . . H13B H 0.459767 0.471936 0.662267 0.106 Uiso 1 1 calc R U . . . C29 C 0.59065(9) 1.03003(13) 0.73513(10) 0.0858(14) Uani 1 1 d . . . . . C69 C 0.71132(9) 0.66266(12) 0.76377(8) 0.0812(13) Uani 1 1 d . . . . . C96 C 0.43309(9) 0.48198(12) 0.56791(10) 0.0893(14) Uani 1 1 d . . . . . H96 H 0.428107 0.453960 0.560623 0.107 Uiso 1 1 calc R U . . . C16 C 0.74983(12) 0.77703(16) 0.90158(11) 0.1176(16) Uani 1 1 d . U . . . C97 C 0.41993(10) 0.51073(12) 0.53928(10) 0.0927(14) Uani 1 1 d . . . . . C58 C 0.68398(10) 0.63082(13) 0.87629(10) 0.0895(14) Uani 1 1 d . . . . . H58 H 0.703279 0.650563 0.889342 0.107 Uiso 1 1 calc R U . . . C100 C 0.46111(9) 0.53245(11) 0.61773(10) 0.0790(13) Uani 1 1 d . . . . . C42 C 0.69582(10) 0.61746(12) 0.62729(10) 0.0830(13) Uani 1 1 d . . . . . C38 C 0.73828(10) 0.65610(13) 0.68479(10) 0.0890(14) Uani 1 1 d . . . . . C15 C 0.66355(10) 0.82697(12) 0.79282(9) 0.0845(13) Uani 1 1 d . . . . . C70 C 0.74400(9) 0.66124(12) 0.75770(9) 0.0816(13) Uani 1 1 d . . . . . C33 C 0.63846(10) 0.99027(12) 0.82347(10) 0.0916(14) Uani 1 1 d . . . . . C39 C 0.76246(12) 0.66056(14) 0.66672(10) 0.1026(17) Uani 1 1 d . . . . . H39 H 0.784826 0.676630 0.679480 0.123 Uiso 1 1 calc R U . . . C68 C 0.66724(10) 0.62913(13) 0.83393(10) 0.0919(15) Uani 1 1 d . . . . . C32 C 0.60908(11) 1.02592(12) 0.80968(10) 0.0945(15) Uani 1 1 d . . . . . H32A H 0.584423 1.014563 0.807227 0.113 Uiso 1 1 calc R U . . . H32B H 0.617236 1.046160 0.831469 0.113 Uiso 1 1 calc R U . . . C37 C 0.62860(11) 0.95004(12) 0.81588(10) 0.0933(15) Uani 1 1 d . . . . . C101 C 0.45267(10) 0.60779(11) 0.60153(10) 0.0867(14) Uani 1 1 d . . . . . H10A H 0.428168 0.617175 0.601196 0.104 Uiso 1 1 calc R U . . . H10B H 0.472107 0.609522 0.629190 0.104 Uiso 1 1 calc R U . . . C86 C 0.62362(10) 0.43112(13) 0.78712(10) 0.0892(14) Uani 1 1 d . . . . . H86 H 0.630313 0.405091 0.780494 0.107 Uiso 1 1 calc R U . . . C95 C 0.45373(9) 0.49167(11) 0.60779(10) 0.0875(14) Uani 1 1 d . . . . . C30 C 0.57449(10) 1.05187(13) 0.70020(12) 0.0948(15) Uani 1 1 d . . . . . C98 C 0.42825(9) 0.55117(12) 0.55009(10) 0.0866(14) Uani 1 1 d . . . . . H98 H 0.419852 0.571465 0.529963 0.104 Uiso 1 1 calc R U . . . C02J C 0.44102(10) 0.89961(14) 0.61611(11) 0.1009(16) Uani 1 1 d . . . . . C80 C 0.49522(10) 0.39036(10) 0.65626(10) 0.0986(16) Uani 1 1 d . . . . . H80 H 0.470912 0.377594 0.644290 0.118 Uiso 1 1 calc DR U . . . C7 C 0.39614(12) 0.49928(14) 0.49473(10) 0.1095(17) Uani 1 1 d . . . . . C02M C 0.54994(9) 0.69952(12) 0.58315(9) 0.0861(14) Uani 1 1 d . . . . . H02A H 0.561150 0.700297 0.612382 0.103 Uiso 1 1 calc R U . . . H02B H 0.547383 0.728159 0.573581 0.103 Uiso 1 1 calc R U . . . C02N C 0.55756(10) 1.02844(14) 0.66054(10) 0.0929(15) Uani 1 1 d . . . . . H02C H 0.560033 1.045702 0.639900 0.111 Uiso 1 1 calc R U . . . H02D H 0.572678 1.003206 0.663139 0.111 Uiso 1 1 calc R U . . . C79 C 0.52723(10) 0.36579(12) 0.67598(11) 0.0892(14) Uani 1 1 d . . . . . C118 C 0.50410(10) 0.98061(13) 0.65490(9) 0.0907(14) Uani 1 1 d . . . . . C35 C 0.69067(11) 0.92845(13) 0.86041(11) 0.1091(17) Uani 1 1 d . . . . . H35 H 0.708413 0.907234 0.873260 0.131 Uiso 1 1 calc R U . . . C103 C 0.51131(9) 0.68075(12) 0.56847(10) 0.0866(14) Uani 1 1 d . . . . . C73 C 0.74536(11) 0.63404(15) 0.82815(11) 0.1086(17) Uani 1 1 d . . . . . H73 H 0.745810 0.624693 0.852471 0.130 Uiso 1 1 calc R U . . . C87 C 0.62908(10) 0.43758(13) 0.82575(11) 0.0956(15) Uani 1 1 d . . . . . C102 C 0.46367(10) 0.63668(13) 0.57724(11) 0.0990(15) Uani 1 1 d . . . . . C113 C 0.46514(10) 0.96875(15) 0.64279(10) 0.1016(16) Uani 1 1 d . . . . . C9 C 0.63950(10) 0.87469(11) 0.83056(10) 0.0860(14) Uani 1 1 d . . . . . H9A H 0.615687 0.872917 0.806018 0.103 Uiso 1 1 calc R U . . . H9B H 0.633036 0.868302 0.852976 0.103 Uiso 1 1 calc R U . . . C02X C 0.62757(10) 0.62800(11) 0.58110(9) 0.0833(13) Uani 1 1 d . . . . . C41 C 0.72020(11) 0.62310(14) 0.61048(12) 0.1057(17) Uani 1 1 d . . . . . H41 H 0.713025 0.613611 0.584235 0.127 Uiso 1 1 calc R U . . . C02Z C 0.48367(10) 0.81362(14) 0.57922(11) 0.1033(16) Uani 1 1 d . . . . . H02E H 0.470910 0.786598 0.572107 0.124 Uiso 1 1 calc R U . . . H02F H 0.504896 0.810793 0.605786 0.124 Uiso 1 1 calc R U . . . C030 C 0.69224(11) 0.60677(17) 0.94408(10) 0.1245(18) Uani 1 1 d . . . . . C031 C 0.59244(8) 0.54624(12) 0.81727(9) 0.0774(12) Uani 1 1 d . . . . . H03A H 0.579769 0.541687 0.835142 0.093 Uiso 1 1 calc R U . . . H03B H 0.573612 0.559188 0.792859 0.093 Uiso 1 1 calc R U . . . C032 C 0.51640(10) 1.01684(13) 0.64731(10) 0.0920(15) Uani 1 1 d . . . . . C033 C 0.68770(9) 0.82877(12) 0.70181(9) 0.0847(13) Uani 1 1 d . . . . . C034 C 0.57490(11) 0.68509(13) 0.53286(9) 0.0953(15) Uani 1 1 d . . . . . H034 H 0.556672 0.704425 0.516604 0.114 Uiso 1 1 calc R U . . . C71 C 0.77576(11) 0.64428(17) 0.78587(10) 0.1146(19) Uani 1 1 d . . . . . H71 H 0.797888 0.642574 0.780878 0.138 Uiso 1 1 calc R U . . . C28 C 0.60096(10) 1.04995(13) 0.77147(11) 0.0938(15) Uani 1 1 d . . . . . C78 C 0.56204(11) 0.38594(13) 0.69436(11) 0.0980(16) Uani 1 1 d . . . . . H78 H 0.584199 0.370227 0.709105 0.118 Uiso 1 1 calc R U . . . C038 C 0.65732(11) 0.59806(13) 0.60600(11) 0.0945(15) Uani 1 1 d . . . . . H03C H 0.649347 0.585775 0.625626 0.113 Uiso 1 1 calc R U . . . H03D H 0.659201 0.575698 0.588957 0.113 Uiso 1 1 calc R U . . . C72 C 0.77806(11) 0.62880(18) 0.82261(11) 0.121(2) Uani 1 1 d . . . . . C03A C 0.60355(10) 0.64720(12) 0.59349(9) 0.0835(13) Uani 1 1 d . . . . . C03B C 0.46695(10) 0.87177(14) 0.61238(12) 0.1005(16) Uani 1 1 d . . . . . C03C C 0.74412(10) 0.68121(14) 0.72120(9) 0.0984(15) Uani 1 1 d . . . . . H03E H 0.768857 0.695560 0.729411 0.118 Uiso 1 1 calc R U . . . H03F H 0.724108 0.702618 0.712759 0.118 Uiso 1 1 calc R U . . . C107 C 0.43636(11) 0.65365(13) 0.54099(11) 0.1020(16) Uani 1 1 d . . . . . H107 H 0.410621 0.644908 0.532050 0.122 Uiso 1 1 calc R U . . . C34 C 0.70286(11) 0.96845(14) 0.86806(13) 0.1213(19) Uani 1 1 d . . . . . C105 C 0.48192(11) 0.69637(14) 0.53308(11) 0.1075(17) Uani 1 1 d . . . . . H105 H 0.487603 0.717500 0.518850 0.129 Uiso 1 1 calc R U . . . C31 C 0.57312(13) 1.09300(14) 0.70106(14) 0.124(2) Uani 1 1 d . . . . . H31 H 0.564276 1.107644 0.676818 0.149 Uiso 1 1 calc R U . . . C03I C 0.40280(11) 0.89729(17) 0.58852(12) 0.1192(19) Uani 1 1 d . . . . . H03I H 0.384327 0.914458 0.591524 0.143 Uiso 1 1 calc R U . . . C03J C 0.80854(10) 0.80268(16) 0.74359(13) 0.1144(18) Uani 1 1 d . . . . . C03K C 0.62468(12) 0.63720(14) 0.54433(11) 0.1057(17) Uani 1 1 d . . . . . H03K H 0.641237 0.623450 0.535338 0.127 Uiso 1 1 calc R U . . . C03L C 0.76533(12) 0.81055(14) 0.73039(11) 0.1072(17) Uani 1 1 d . . . . . C03N C 0.53823(10) 0.81332(14) 0.55878(10) 0.1004(15) Uani 1 1 d . . . . . C03O C 0.39186(10) 0.87090(16) 0.55765(11) 0.1122(18) Uani 1 1 d . . . . . C8 C 0.67723(12) 0.99911(13) 0.84960(12) 0.1225(18) Uani 1 1 d . . . . . H8 H 0.685387 1.026855 0.854277 0.147 Uiso 1 1 calc R U . . . C26 C 0.58403(13) 1.11463(13) 0.73563(14) 0.1148(19) Uani 1 1 d . . . . . C106 C 0.44433(10) 0.68069(13) 0.51893(10) 0.0972(15) Uani 1 1 d . . . . . C104 C 0.50077(10) 0.65243(12) 0.58927(10) 0.0897(14) Uani 1 1 d . . . . . C115 C 0.44785(11) 1.03685(15) 0.61304(13) 0.1173(18) Uani 1 1 d . . . . . C03U C 0.34900(12) 0.8676(2) 0.52772(13) 0.148(2) Uani 1 1 d . . . . . C40 C 0.75564(11) 0.64232(15) 0.62988(11) 0.1060(17) Uani 1 1 d . . . . . C03W C 0.70783(10) 0.84888(14) 0.68419(10) 0.1001(15) Uani 1 1 d . . . . . C27 C 0.59831(12) 1.09160(9) 0.77232(13) 0.1192(19) Uani 1 1 d . . . . . H27 H 0.605785 1.105495 0.796829 0.143 Uiso 1 1 calc DR U . . . C03Z C 0.59876(14) 0.66575(13) 0.51884(10) 0.1094(18) Uani 1 1 d . . . . . C117 C 0.52415(15) 0.31979(15) 0.68013(15) 0.134(2) Uani 1 1 d . U . . . C041 C 0.69159(12) 0.87895(14) 0.65055(11) 0.1083(17) Uani 1 1 d . . . . . H04A H 0.710957 0.900337 0.654136 0.130 Uiso 1 1 calc R U . . . H04B H 0.669230 0.892584 0.651803 0.130 Uiso 1 1 calc R U . . . C75 C 0.64681(12) 0.40528(14) 0.85778(12) 0.1098(17) Uani 1 1 d . . . . . C6 C 0.38549(14) 0.53408(16) 0.46730(11) 0.135(2) Uani 1 1 d . . . . . H6A H 0.364300 0.549023 0.469160 0.203 Uiso 1 1 calc R U . . . H6B H 0.377648 0.524010 0.440248 0.203 Uiso 1 1 calc R U . . . H6C H 0.407413 0.552467 0.474152 0.203 Uiso 1 1 calc R U . . . C044 C 0.74758(11) 0.83925(14) 0.69942(12) 0.1058(16) Uani 1 1 d . . . . . H044 H 0.762697 0.852588 0.688358 0.127 Uiso 1 1 calc R U . . . C54 C 0.63976(14) 0.84520(14) 0.59177(11) 0.1227(18) Uani 1 1 d . . . . . C77 C 0.65280(12) 0.41764(15) 0.89834(11) 0.1177(18) Uani 1 1 d . . . . . H77A H 0.628296 0.425330 0.898378 0.177 Uiso 1 1 calc R U . . . H77B H 0.670252 0.441086 0.906855 0.177 Uiso 1 1 calc R U . . . H77C H 0.663805 0.394655 0.916519 0.177 Uiso 1 1 calc R U . . . C047 C 0.82885(13) 0.8428(2) 0.7553(2) 0.196(4) Uani 1 1 d . . . . . H04C H 0.817579 0.858982 0.769842 0.294 Uiso 1 1 calc R U . . . H04D H 0.826417 0.857768 0.731598 0.294 Uiso 1 1 calc R U . . . H04E H 0.855889 0.837909 0.772210 0.294 Uiso 1 1 calc R U . . . C59 C 0.41886(11) 0.46778(15) 0.48337(12) 0.1148(18) Uani 1 1 d . . . . . H59A H 0.443550 0.479528 0.487298 0.172 Uiso 1 1 calc R U . . . H59B H 0.404676 0.460208 0.455540 0.172 Uiso 1 1 calc R U . . . H59C H 0.422992 0.443344 0.499946 0.172 Uiso 1 1 calc R U . . . C19 C 0.77077(14) 0.80968(18) 0.92824(14) 0.159(2) Uani 1 1 d . U . . . H19A H 0.787819 0.797947 0.953785 0.239 Uiso 1 1 calc R U . . . H19B H 0.752791 0.828500 0.931991 0.239 Uiso 1 1 calc R U . . . H19C H 0.785855 0.824664 0.916984 0.239 Uiso 1 1 calc R U . . . C04B C 0.50041(10) 0.82286(14) 0.55081(11) 0.1048(16) Uani 1 1 d . . . . . C04C C 0.45609(11) 0.84307(14) 0.58220(11) 0.1022(16) Uani 1 1 d . . . . . C04D C 0.55340(11) 0.81520(16) 0.53220(10) 0.1229(17) Uani 1 1 d . . . . . C112 C 0.45212(10) 0.92852(14) 0.64991(11) 0.0989(16) Uani 1 1 d . . . . . H11A H 0.429970 0.932609 0.656342 0.119 Uiso 1 1 calc R U . . . H11B H 0.472766 0.915888 0.673240 0.119 Uiso 1 1 calc R U . . . C53 C 0.62827(11) 0.82130(14) 0.55484(10) 0.1028(16) Uani 1 1 d . . . . . C135 C 0.35884(10) 0.47743(15) 0.49318(11) 0.1166(17) Uani 1 1 d . . . . . H13C H 0.366091 0.454762 0.512182 0.175 Uiso 1 1 calc R U . . . H13D H 0.343961 0.466751 0.466512 0.175 Uiso 1 1 calc R U . . . H13E H 0.343444 0.497268 0.499887 0.175 Uiso 1 1 calc R U . . . C114 C 0.43794(10) 0.99980(11) 0.62159(11) 0.1135(17) Uani 1 1 d . . . . . H114 H 0.411603 0.993916 0.613155 0.136 Uiso 1 1 calc DR U . . . C116 C 0.48774(12) 1.04722(14) 0.62599(10) 0.1024(16) Uani 1 1 d . . . . . H116 H 0.495001 1.073514 0.620592 0.123 Uiso 1 1 calc R U . . . C04J C 0.82322(11) 0.77338(18) 0.77870(14) 0.129(2) Uani 1 1 d . . . . . H04F H 0.820081 0.785939 0.801029 0.194 Uiso 1 1 calc R U . . . H04G H 0.850289 0.767657 0.786257 0.194 Uiso 1 1 calc R U . . . H04H H 0.808724 0.747718 0.771390 0.194 Uiso 1 1 calc R U . . . C126 C 0.41790(11) 0.84229(16) 0.55538(13) 0.1198(19) Uani 1 1 d . . . . . H126 H 0.409359 0.822022 0.535227 0.144 Uiso 1 1 calc R U . . . C65 C 0.72095(14) 0.6402(2) 0.95960(12) 0.155(3) Uani 1 1 d . . . . . H65A H 0.709166 0.666333 0.947857 0.232 Uiso 1 1 calc R U . . . H65B H 0.742368 0.634475 0.952782 0.232 Uiso 1 1 calc R U . . . H65C H 0.730243 0.641679 0.988397 0.232 Uiso 1 1 calc R U . . . C55 C 0.67925(12) 0.85978(12) 0.60923(11) 0.1040(16) Uani 1 1 d . . . . . C22 C 0.59877(16) 0.67570(18) 0.47838(12) 0.1397(18) Uani 1 1 d . U . . . C140 C 0.78363(17) 0.6474(2) 0.61020(15) 0.150(2) Uani 1 1 d . U . . . C139 C 0.53204(15) 0.82706(17) 0.49410(15) 0.1380(19) Uani 1 1 d . U . . . H139 H 0.542877 0.829223 0.475544 0.166 Uiso 1 1 calc R U . . . C64 C 0.66456(14) 0.6087(2) 0.96106(13) 0.158(2) Uani 1 1 d . U . . . H64A H 0.641043 0.594817 0.943482 0.236 Uiso 1 1 calc R U . . . H64B H 0.658972 0.637442 0.964223 0.236 Uiso 1 1 calc R U . . . H64C H 0.675036 0.595172 0.986913 0.236 Uiso 1 1 calc R U . . . C18 C 0.77501(12) 0.74833(18) 0.89506(12) 0.170(2) Uani 1 1 d . U . . . H18A H 0.780739 0.758030 0.873270 0.255 Uiso 1 1 calc DR U . . . H18B H 0.762659 0.721423 0.888368 0.255 Uiso 1 1 calc R U . . . H18C H 0.798752 0.746043 0.919121 0.255 Uiso 1 1 calc R U . . . C92 C 0.62085(19) 0.36972(16) 0.84628(17) 0.168(3) Uani 1 1 d . . . . . H92A H 0.634413 0.345491 0.861059 0.252 Uiso 1 1 calc R U . . . H92B H 0.611988 0.364657 0.817892 0.252 Uiso 1 1 calc R U . . . H92C H 0.598909 0.375381 0.852232 0.252 Uiso 1 1 calc R U . . . C04V C 0.59153(13) 0.79814(17) 0.54031(12) 0.130(2) Uani 1 1 d . . . . . H04I H 0.588871 0.784845 0.515415 0.156 Uiso 1 1 calc R U . . . H04J H 0.595697 0.775710 0.559573 0.156 Uiso 1 1 calc R U . . . C108 C 0.41460(12) 0.69680(19) 0.47900(14) 0.154(2) Uani 1 1 d . . . . . C74 C 0.81387(14) 0.61326(14) 0.85263(13) 0.1608(19) Uani 1 1 d D U . . . C109 C 0.40185(18) 0.73526(17) 0.48309(19) 0.195(3) Uani 1 1 d . U . . . H10C H 0.383230 0.744932 0.457310 0.292 Uiso 1 1 calc R U . . . H10D H 0.423472 0.754274 0.493355 0.292 Uiso 1 1 calc R U . . . H10E H 0.389790 0.733889 0.501522 0.292 Uiso 1 1 calc R U . . . C85 C 0.48333(14) 0.30574(11) 0.66492(13) 0.158(2) Uani 1 1 d . U . . . H85A H 0.482308 0.279176 0.676711 0.237 Uiso 1 1 calc R U . . . H85B H 0.472631 0.303004 0.636106 0.237 Uiso 1 1 calc R U . . . H85C H 0.468482 0.325908 0.672051 0.237 Uiso 1 1 calc DR U . . . C17 C 0.72990(16) 0.75420(19) 0.92295(16) 0.160(2) Uani 1 1 d . U . . . H17A H 0.738315 0.765159 0.949761 0.241 Uiso 1 1 calc R U . . . H17B H 0.736262 0.724986 0.924309 0.241 Uiso 1 1 calc R U . . . H17C H 0.702253 0.757692 0.908583 0.241 Uiso 1 1 calc R U . . . C3 C 0.74394(13) 0.97928(16) 0.89805(16) 0.1317(17) Uani 1 1 d . U . . . C94 C 0.54457(16) 0.30676(17) 0.72302(16) 0.165(3) Uani 1 1 d . U . . . H94A H 0.533524 0.321194 0.738791 0.248 Uiso 1 1 calc R U . . . H94B H 0.571724 0.313545 0.732897 0.248 Uiso 1 1 calc R U . . . H94C H 0.541660 0.277125 0.725090 0.248 Uiso 1 1 calc R U . . . C51 C 0.69109(14) 0.83280(17) 0.55517(14) 0.141(2) Uani 1 1 d . . . . . C76 C 0.68617(13) 0.39364(19) 0.85833(16) 0.175(2) Uani 1 1 d . . . . . H76A H 0.704998 0.414716 0.872633 0.262 Uiso 1 1 calc R U . . . H76B H 0.683757 0.391752 0.831150 0.262 Uiso 1 1 calc R U . . . H76C H 0.694482 0.367141 0.871546 0.262 Uiso 1 1 calc R U . . . C23 C 0.57871(18) 1.16024(16) 0.73618(10) 0.170(2) Uani 1 1 d D U . . . C4 C 0.76758(14) 0.94218(18) 0.91761(18) 0.172(2) Uani 1 1 d . U . . . H4A H 0.753245 0.924518 0.927810 0.257 Uiso 1 1 calc R U . . . H4B H 0.791336 0.950962 0.939478 0.257 Uiso 1 1 calc R U . . . H4C H 0.773549 0.926930 0.898269 0.257 Uiso 1 1 calc R U . . . C134 C 0.84166(15) 0.5997(2) 0.83897(15) 0.175(3) Uani 1 1 d . U . . . H13F H 0.855257 0.623423 0.835139 0.263 Uiso 1 1 calc R U . . . H13G H 0.828770 0.585057 0.813850 0.263 Uiso 1 1 calc R U . . . H13H H 0.859880 0.581228 0.858613 0.263 Uiso 1 1 calc R U . . . C058 C 0.81608(12) 0.7819(2) 0.71061(14) 0.141(2) Uani 1 1 d . . . . . H05A H 0.841170 0.768673 0.721996 0.211 Uiso 1 1 calc R U . . . H05B H 0.815530 0.802550 0.691281 0.211 Uiso 1 1 calc R U . . . H05C H 0.796363 0.761255 0.697508 0.211 Uiso 1 1 calc R U . . . C50 C 0.72205(16) 0.82775(18) 0.53622(15) 0.142(2) Uani 1 1 d . U . . . C56 C 0.70207(13) 0.85405(18) 0.58982(11) 0.142(2) Uani 1 1 d . . . . . H56 H 0.726980 0.865504 0.601061 0.170 Uiso 1 1 calc R U . . . C44 C 0.79159(17) 0.69025(19) 0.60844(16) 0.160(2) Uani 1 1 d . U . . . H44A H 0.768395 0.704253 0.590272 0.240 Uiso 1 1 calc R U . . . H44B H 0.811591 0.693368 0.598988 0.240 Uiso 1 1 calc R U . . . H44C H 0.800205 0.702325 0.634846 0.240 Uiso 1 1 calc R U . . . C110 C 0.38250(17) 0.66710(19) 0.45970(16) 0.170(3) Uani 1 1 d . U . . . H11C H 0.392344 0.639021 0.465259 0.255 Uiso 1 1 calc R U . . . H11D H 0.370834 0.671700 0.431087 0.255 Uiso 1 1 calc R U . . . H11E H 0.363324 0.671164 0.470147 0.255 Uiso 1 1 calc R U . . . C52 C 0.65275(14) 0.81869(16) 0.53850(11) 0.135(2) Uani 1 1 d . . . . . H52 H 0.643785 0.806185 0.513197 0.162 Uiso 1 1 calc R U . . . C21 C 0.57317(19) 0.70936(18) 0.45671(12) 0.165(2) Uani 1 1 d . U . . . H21A H 0.547120 0.703068 0.453167 0.248 Uiso 1 1 calc R U . . . H21B H 0.573663 0.712543 0.430803 0.248 Uiso 1 1 calc R U . . . H21C H 0.581664 0.734879 0.471746 0.248 Uiso 1 1 calc R U . . . C121 C 0.37781(11) 1.05496(12) 0.57798(18) 0.157(2) Uani 1 1 d . U . . . H12A H 0.371116 1.035463 0.556086 0.236 Uiso 1 1 calc R U . . . H12B H 0.360361 1.078409 0.569526 0.236 Uiso 1 1 calc R U . . . H12C H 0.375718 1.041452 0.600462 0.236 Uiso 1 1 calc DR U . . . C111 C 0.47923(12) 0.83509(11) 0.51210(9) 0.1342(18) Uani 1 1 d . U . . . H111 H 0.453596 0.843370 0.504888 0.161 Uiso 1 1 calc DR U . . . C20 C 0.59113(19) 0.6367(2) 0.45325(14) 0.168(3) Uani 1 1 d . U . . . H20A H 0.610114 0.615832 0.467698 0.252 Uiso 1 1 calc R U . . . H20B H 0.592853 0.643007 0.428353 0.252 Uiso 1 1 calc R U . . . H20C H 0.565547 0.626404 0.447644 0.252 Uiso 1 1 calc R U . . . C120 C 0.42391(19) 1.10480(19) 0.6151(2) 0.189(3) Uani 1 1 d . U . . . H12D H 0.433160 1.095183 0.642498 0.283 Uiso 1 1 d R U . . . H12E H 0.399630 1.119303 0.607789 0.283 Uiso 1 1 d R U . . . H12F H 0.442700 1.123473 0.612768 0.283 Uiso 1 1 d R U . . . C119 C 0.41771(15) 1.06948(18) 0.58994(16) 0.140(2) Uani 1 1 d . U . . . C93 C 0.54346(19) 0.29995(19) 0.65681(17) 0.175(3) Uani 1 1 d . U . . . H93A H 0.539223 0.270263 0.655723 0.262 Uiso 1 1 calc R U . . . H93B H 0.570903 0.305584 0.669646 0.262 Uiso 1 1 calc R U . . . H93C H 0.532807 0.311101 0.629926 0.262 Uiso 1 1 calc R U . . . C49 C 0.70180(18) 0.8032(2) 0.49651(16) 0.174(3) Uani 1 1 d . U . . . H49A H 0.688730 0.779314 0.500956 0.262 Uiso 1 1 calc R U . . . H49B H 0.720886 0.794063 0.487359 0.262 Uiso 1 1 calc R U . . . H49C H 0.683163 0.820958 0.476456 0.262 Uiso 1 1 calc R U . . . C1 C 0.75949(15) 1.0059(2) 0.87984(19) 0.177(3) Uani 1 1 d . U . . . H1A H 0.757402 0.993819 0.854939 0.266 Uiso 1 1 calc R U . . . H1B H 0.786411 1.010655 0.897244 0.266 Uiso 1 1 calc R U . . . H1C H 0.745652 1.031968 0.874445 0.266 Uiso 1 1 calc R U . . . C137 C 0.7149(2) 0.5682(2) 0.95867(18) 0.200(3) Uani 1 1 d . U . . . H13I H 0.731084 0.563844 0.944654 0.300 Uiso 1 1 calc R U . . . H13J H 0.697451 0.544883 0.953824 0.300 Uiso 1 1 calc R U . . . H13K H 0.730888 0.570533 0.987083 0.300 Uiso 1 1 calc R U . . . C24 C 0.58433(19) 1.17979(10) 0.77583(11) 0.188(3) Uani 1 1 d D U . . . H24A H 0.561251 1.175806 0.780191 0.282 Uiso 1 1 calc R U . . . H24B H 0.589269 1.209193 0.775211 0.282 Uiso 1 1 calc R U . . . H24C H 0.606053 1.166823 0.797317 0.282 Uiso 1 1 calc DR U . . . C124 C 0.32314(18) 0.8757(3) 0.54455(18) 0.214(3) Uani 1 1 d . U . . . H12G H 0.320816 0.851460 0.558847 0.321 Uiso 1 1 calc R U . . . H12H H 0.298126 0.882590 0.523574 0.321 Uiso 1 1 calc R U . . . H12I H 0.332509 0.898870 0.562907 0.321 Uiso 1 1 calc R U . . . C57 C 0.49286(15) 0.83605(19) 0.48332(11) 0.153(2) Uani 1 1 d D U . . . C2 C 0.74002(18) 0.9990(2) 0.93295(18) 0.180(3) Uani 1 1 d . U . . . H2A H 0.758203 1.021654 0.942968 0.270 Uiso 1 1 calc R U . . . H2B H 0.745310 0.978545 0.953876 0.270 Uiso 1 1 calc R U . . . H2C H 0.714006 1.009430 0.924580 0.270 Uiso 1 1 calc R U . . . C123 C 0.34249(19) 0.90848(12) 0.5032(2) 0.208(3) Uani 1 1 d . U . . . H12J H 0.345865 0.932032 0.520684 0.312 Uiso 1 1 calc R U . . . H12K H 0.316568 0.908737 0.482093 0.312 Uiso 1 1 calc R U . . . H12L H 0.360984 0.910102 0.491603 0.312 Uiso 1 1 calc DR U . . . C125 C 0.3407(2) 0.84057(12) 0.4932(2) 0.218(4) Uani 1 1 d . U . . . H12M H 0.354648 0.850348 0.478194 0.328 Uiso 1 1 calc DR U . . . H12N H 0.313255 0.840964 0.476299 0.328 Uiso 1 1 calc R U . . . H12O H 0.348684 0.812512 0.502338 0.328 Uiso 1 1 calc R U . . . C130 C 0.45991(16) 0.88948(9) 0.44283(10) 0.222(4) Uani 1 1 d D U . . . H13L H 0.455622 0.885311 0.466649 0.333 Uiso 1 1 d DR U . . . H13M H 0.438881 0.905581 0.423609 0.333 Uiso 1 1 d R U . . . H13N H 0.483992 0.904191 0.449769 0.333 Uiso 1 1 d R U . . . C136 C 0.53777(19) 1.17360(19) 0.7108(2) 0.204(3) Uani 1 1 d . U . . . H13O H 0.532135 1.169876 0.682844 0.306 Uiso 1 1 calc R U . . . H13P H 0.534722 1.202560 0.715883 0.306 Uiso 1 1 calc R U . . . H13Q H 0.520180 1.156947 0.717485 0.306 Uiso 1 1 calc R U . . . C45 C 0.77339(19) 0.6273(2) 0.57286(16) 0.178(3) Uani 1 1 d . U . . . H45A H 0.759358 0.602107 0.572160 0.267 Uiso 1 1 calc R U . . . H45B H 0.796551 0.620613 0.569455 0.267 Uiso 1 1 calc R U . . . H45C H 0.757279 0.645598 0.551490 0.267 Uiso 1 1 calc R U . . . C132 C 0.4302(2) 0.6959(3) 0.44534(18) 0.206(3) Uani 1 1 d . U . . . H13R H 0.441361 0.723040 0.446265 0.310 Uiso 1 1 d R U . . . H13S H 0.410551 0.690690 0.418655 0.310 Uiso 1 1 d R U . . . H13T H 0.450211 0.674940 0.452105 0.310 Uiso 1 1 d R U . . . C122 C 0.42030(19) 1.0771(2) 0.54802(18) 0.182(3) Uani 1 1 d . U . . . H12P H 0.440894 1.097188 0.554224 0.274 Uiso 1 1 d R U . . . H12Q H 0.396474 1.088748 0.528484 0.274 Uiso 1 1 d R U . . . H12R H 0.426614 1.052238 0.537214 0.274 Uiso 1 1 d R U . . . C128 C 0.46478(11) 0.84576(11) 0.43934(12) 0.231(3) Uani 1 1 d D U . . . C46 C 0.82263(16) 0.6259(2) 0.6342(2) 0.179(3) Uani 1 1 d . U . . . H46A H 0.835312 0.638280 0.660530 0.268 Uiso 1 1 d R U . . . H46B H 0.839182 0.628320 0.620350 0.268 Uiso 1 1 d R U . . . H46C H 0.817512 0.596930 0.636840 0.268 Uiso 1 1 d R U . . . C48 C 0.73332(18) 0.8727(2) 0.53097(17) 0.194(3) Uani 1 1 d . U . . . H48A H 0.710508 0.890029 0.522654 0.291 Uiso 1 1 d R U . . . H48B H 0.743268 0.873489 0.510774 0.291 Uiso 1 1 d R U . . . H48C H 0.752758 0.882979 0.556054 0.291 Uiso 1 1 d R U . . . C25 C 0.5969(2) 1.1820(2) 0.7151(2) 0.212(3) Uani 1 1 d . U . . . H25A H 0.624672 1.180737 0.730140 0.319 Uiso 1 1 calc R U . . . H25B H 0.588673 1.210738 0.711742 0.319 Uiso 1 1 calc R U . . . H25C H 0.589797 1.169428 0.689104 0.319 Uiso 1 1 calc R U . . . C5 C 0.83072(17) 0.64414(12) 0.8839(2) 0.221(3) Uani 1 1 d D U . . . H5A H 0.857142 0.636568 0.900824 0.332 Uiso 1 1 calc R U . . . H5B H 0.815984 0.645468 0.899759 0.332 Uiso 1 1 calc R U . . . H5C H 0.830277 0.670975 0.871871 0.332 Uiso 1 1 calc R U . . . C138 C 0.63690(19) 0.6920(2) 0.48284(17) 0.186(3) Uani 1 1 d . U . . . H13U H 0.648080 0.708764 0.506783 0.279 Uiso 1 1 calc R U . . . H13V H 0.633464 0.708714 0.459767 0.279 Uiso 1 1 calc R U . . . H13W H 0.653954 0.668964 0.484861 0.279 Uiso 1 1 calc R U . . . C127 C 0.42820(12) 0.8243(2) 0.4244(3) 0.269(4) Uani 1 1 d D U . . . H12S H 0.431323 0.796640 0.415975 0.403 Uiso 1 1 calc R U . . . H12T H 0.409494 0.839404 0.401862 0.403 Uiso 1 1 calc R U . . . H12U H 0.419239 0.822540 0.445348 0.403 Uiso 1 1 calc R U . . . C66 C 0.80613(15) 0.57885(10) 0.87216(15) 0.222(3) Uani 1 1 d D U . . . H66A H 0.798536 0.555275 0.854222 0.333 Uiso 1 1 calc R U . . . H66B H 0.785450 0.585849 0.879755 0.333 Uiso 1 1 calc R U . . . H66C H 0.829120 0.571964 0.895847 0.333 Uiso 1 1 calc R U . . . C129 C 0.4819(2) 0.8398(3) 0.41201(18) 0.269(5) Uani 1 1 d D U . . . H12V H 0.503971 0.857683 0.417797 0.404 Uiso 1 1 d R U . . . H12W H 0.466341 0.839023 0.383407 0.404 Uiso 1 1 d R U . . . H12X H 0.490651 0.812063 0.421607 0.404 Uiso 1 1 d R U . . . C47 C 0.75241(18) 0.8035(2) 0.5632(2) 0.186(3) Uani 1 1 d . U . . . H47A H 0.761913 0.815816 0.589587 0.280 Uiso 1 1 calc R U . . . H47B H 0.773093 0.802373 0.554541 0.280 Uiso 1 1 calc R U . . . H47C H 0.743167 0.775742 0.564043 0.280 Uiso 1 1 calc R U . . . O2 O 0.53753(11) 0.92194(11) 0.60854(9) 0.1557(16) Uani 1 1 d . . . . . O3 O 0.66451(9) 0.90739(10) 0.73863(15) 0.187(2) Uani 1 1 d . . . . . O5 O 0.65541(9) 0.55102(12) 0.74494(13) 0.2023(17) Uani 1 1 d . . . . . O4 O 0.56041(13) 0.57030(11) 0.60788(10) 0.1927(18) Uani 1 1 d . . . . . O6 O 0.60994(16) 0.5524(2) 0.6737(2) 0.182(3) Uani 0.639(7) 1 d . . . . . O7 O 0.60364(14) 0.92894(15) 0.66599(13) 0.174(2) Uani 0.776(7) 1 d . . . . . O8 O 0.39661(11) 0.68009(11) 0.63685(15) 0.208(2) Uani 1 1 d G U . . . H8A H 0.414908 0.678594 0.660537 0.312 Uiso 1 1 d G U . . . H8B H 0.405149 0.672487 0.619681 0.312 Uiso 1 1 d DG U . . . O9 O 0.62990(12) 0.74885(15) 0.83652(14) 0.199(2) Uani 1 1 d G U . . . H9C H 0.623411 0.757075 0.855040 0.298 Uiso 1 1 d G U . . . H9D H 0.609605 0.741384 0.815953 0.298 Uiso 1 1 d G U . . . O11 O 0.43899(14) 0.72920(12) 0.60596(17) 0.249(3) Uani 1 1 d G U . . . H11F H 0.463447 0.733357 0.618181 0.373 Uiso 1 1 d G U . . . H11G H 0.431486 0.726360 0.624772 0.373 Uiso 1 1 d DG U . . . O10 O 0.58916(15) 0.7969(2) 0.86725(19) 0.254(3) Uani 1 1 d G U . . . H10F H 0.585183 0.809304 0.885838 0.381 Uiso 1 1 d G U . . . H10G H 0.576569 0.811373 0.846151 0.381 Uiso 1 1 d G U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti5 0.0683(3) 0.0874(4) 0.0502(3) -0.0046(3) 0.0002(3) -0.0159(3) Ti8 0.0599(3) 0.0866(4) 0.0556(3) -0.0014(3) -0.0066(3) -0.0116(3) Ti1 0.0608(3) 0.0949(4) 0.0555(3) 0.0032(3) -0.0019(3) 0.0027(3) Ti4 0.0790(4) 0.0918(4) 0.0494(3) 0.0008(3) 0.0048(3) -0.0029(3) Ti7 0.0715(3) 0.1004(4) 0.0515(3) 0.0033(3) -0.0036(3) -0.0214(3) Ti6 0.0681(3) 0.0991(5) 0.0607(3) 0.0061(3) -0.0097(3) -0.0118(3) Ti2 0.0624(3) 0.1060(5) 0.0629(3) -0.0019(4) -0.0016(3) 0.0073(3) Ti3 0.0728(4) 0.1145(5) 0.0558(3) 0.0023(4) -0.0006(3) 0.0093(4) O09 0.0685(11) 0.0629(12) 0.0680(12) -0.0048(11) 0.0022(10) 0.0002(10) O0A 0.0678(11) 0.0937(15) 0.0496(9) -0.0006(11) 0.0170(9) -0.0070(11) O1 0.0635(11) 0.0770(14) 0.0649(11) -0.0033(11) 0.0024(10) 0.0028(11) O0C 0.0646(11) 0.0927(15) 0.0550(10) -0.0072(11) 0.0158(9) -0.0093(11) O0D 0.0579(11) 0.1027(16) 0.0563(10) -0.0125(12) 0.0099(9) -0.0068(11) O0E 0.0647(11) 0.1026(16) 0.0535(10) -0.0068(12) 0.0078(9) -0.0032(12) O0F 0.0621(11) 0.0867(14) 0.0525(10) 0.0031(11) -0.0015(9) -0.0124(11) O0G 0.0639(11) 0.0966(15) 0.0518(10) -0.0055(11) 0.0082(9) -0.0186(11) O0H 0.0578(11) 0.0887(15) 0.0589(10) 0.0027(11) 0.0034(9) -0.0028(11) O00I 0.0759(13) 0.0885(15) 0.0683(12) 0.0045(12) 0.0116(10) -0.0024(12) O00J 0.0643(11) 0.0877(15) 0.0604(11) -0.0065(11) 0.0025(10) -0.0087(11) O00K 0.0731(12) 0.0856(15) 0.0559(10) 0.0049(11) 0.0033(10) -0.0017(12) O00L 0.0664(11) 0.1014(16) 0.0565(10) -0.0012(12) 0.0133(9) -0.0142(11) O00M 0.0656(12) 0.0776(14) 0.0638(12) -0.0038(11) -0.0120(11) -0.0061(11) O00N 0.0609(11) 0.1068(17) 0.0597(11) 0.0120(12) 0.0015(10) 0.0000(12) O00O 0.0783(13) 0.0851(15) 0.0560(11) -0.0018(11) -0.0027(11) -0.0044(12) O00P 0.0815(13) 0.0978(16) 0.0556(11) 0.0015(12) -0.0039(11) -0.0278(12) O00Q 0.0878(14) 0.1011(17) 0.0551(11) -0.0104(12) -0.0002(11) 0.0011(13) O00R 0.0668(12) 0.1060(17) 0.0522(10) -0.0053(12) 0.0091(9) -0.0121(12) O00S 0.0759(13) 0.0994(16) 0.0532(11) 0.0044(12) -0.0039(11) -0.0040(12) O00T 0.0893(14) 0.0987(16) 0.0566(11) 0.0089(12) -0.0065(11) -0.0320(12) O00U 0.1000(15) 0.1059(18) 0.0648(12) 0.0158(13) 0.0196(11) -0.0115(14) O00V 0.0736(13) 0.0995(16) 0.0642(12) -0.0096(13) -0.0052(11) 0.0175(12) O00W 0.0748(14) 0.1233(19) 0.0627(12) 0.0037(14) -0.0075(12) 0.0084(14) C00X 0.047(2) 0.053(2) 0.078(3) 0.000 0.000(2) 0.000 O00Y 0.1196(17) 0.124(2) 0.0506(11) 0.0190(13) 0.0167(12) 0.0368(15) O00Z 0.0604(12) 0.1116(18) 0.0943(15) 0.0270(15) -0.0004(12) -0.0058(13) C133 0.0389(19) 0.089(3) 0.048(2) 0.000 -0.0037(18) 0.000 O011 0.1308(18) 0.1199(19) 0.0549(11) -0.0180(13) 0.0248(12) -0.0387(16) C012 0.052(2) 0.096(3) 0.051(2) 0.000 -0.007(2) 0.000 C013 0.068(3) 0.076(3) 0.042(2) 0.000 -0.007(2) 0.000 C014 0.0573(16) 0.089(2) 0.0518(15) -0.0093(16) 0.0077(13) -0.0128(16) O015 0.0726(14) 0.136(2) 0.0879(16) 0.0045(17) -0.0075(13) 0.0013(15) C016 0.0646(17) 0.076(2) 0.0444(14) -0.0001(15) 0.0006(14) -0.0127(16) C017 0.0637(17) 0.0662(19) 0.0654(17) -0.0030(16) 0.0060(15) -0.0103(15) C67 0.086(2) 0.116(3) 0.0555(16) -0.0231(19) 0.0151(16) -0.018(2) C90 0.0548(16) 0.088(2) 0.0634(17) -0.0023(18) 0.0062(14) 0.0003(16) C12 0.079(2) 0.090(2) 0.0677(18) 0.0090(19) 0.0059(17) -0.0047(19) C82 0.0741(19) 0.080(2) 0.0731(18) 0.0005(18) 0.0186(16) 0.0002(18) C36 0.079(2) 0.081(2) 0.0525(16) -0.0037(17) -0.0030(16) 0.0042(18) C83 0.074(2) 0.093(3) 0.080(2) -0.012(2) 0.0123(18) 0.0041(19) C11 0.0731(19) 0.084(2) 0.0590(17) -0.0010(17) 0.0069(16) 0.0017(18) C01F 0.0712(19) 0.109(3) 0.0514(15) -0.0112(18) 0.0088(15) -0.0192(19) C14 0.0660(17) 0.068(2) 0.0664(17) 0.0010(17) 0.0085(15) -0.0036(16) C01H 0.0732(19) 0.078(2) 0.0712(18) -0.0084(18) 0.0120(16) -0.0110(17) C89 0.0597(17) 0.103(2) 0.0540(15) -0.0139(18) 0.0074(14) -0.0081(18) C91 0.0458(15) 0.106(3) 0.0621(17) 0.0119(19) 0.0008(14) 0.0053(17) C84 0.0605(17) 0.098(3) 0.0783(19) -0.007(2) 0.0162(16) 0.0012(18) C13 0.0682(18) 0.086(2) 0.0642(17) 0.0004(18) 0.0091(16) -0.0094(18) C99 0.0556(17) 0.088(2) 0.077(2) -0.0087(19) -0.0078(16) -0.0150(17) C01N 0.085(2) 0.080(2) 0.0500(15) -0.0031(17) 0.0014(16) -0.0188(18) C43 0.0785(19) 0.080(2) 0.0619(17) -0.0074(17) 0.0122(16) -0.0012(18) C81 0.0618(18) 0.098(2) 0.0639(17) -0.0216(18) -0.0011(16) -0.0052(18) C61 0.0667(18) 0.112(3) 0.0519(16) -0.0064(19) 0.0052(15) -0.0142(19) C01R 0.0725(18) 0.071(2) 0.0606(16) -0.0137(16) 0.0065(15) -0.0092(17) C62 0.0587(18) 0.138(3) 0.0536(17) 0.011(2) -0.0092(16) -0.016(2) C88 0.0556(17) 0.111(3) 0.0586(17) 0.0130(19) 0.0024(15) -0.0042(18) C63 0.0629(18) 0.134(3) 0.0502(16) 0.009(2) 0.0029(15) -0.012(2) C10 0.0758(18) 0.083(2) 0.0549(15) -0.0034(17) 0.0170(14) -0.0075(17) C60 0.093(2) 0.093(2) 0.0552(16) -0.0157(17) 0.0162(16) -0.0274(19) C131 0.0681(19) 0.085(2) 0.073(2) -0.0099(19) -0.0080(17) -0.0158(18) C29 0.0590(17) 0.113(3) 0.0675(18) 0.013(2) 0.0086(16) 0.0068(19) C69 0.0659(18) 0.120(3) 0.0366(13) -0.0022(17) 0.0004(14) -0.0179(19) C96 0.0680(19) 0.095(2) 0.0646(18) -0.0098(19) -0.0121(17) 0.0055(19) C16 0.097(2) 0.149(3) 0.0625(18) -0.008(2) -0.0105(19) 0.033(2) C97 0.0672(19) 0.111(3) 0.0647(18) -0.0263(19) -0.0066(17) -0.0214(19) C58 0.0706(19) 0.110(3) 0.0635(18) -0.006(2) 0.0043(17) -0.015(2) C100 0.0570(17) 0.082(2) 0.0652(18) -0.0108(18) -0.0063(15) -0.0003(16) C42 0.0761(19) 0.087(2) 0.0698(18) -0.0136(18) 0.0145(16) 0.0068(18) C38 0.0724(19) 0.118(3) 0.0628(17) -0.002(2) 0.0153(16) -0.018(2) C15 0.0768(19) 0.100(3) 0.0619(17) 0.0224(18) 0.0150(16) 0.0028(19) C70 0.0703(18) 0.109(3) 0.0585(16) -0.0029(19) 0.0200(14) -0.0204(18) C33 0.075(2) 0.103(3) 0.0619(18) 0.008(2) -0.0057(17) 0.008(2) C39 0.101(2) 0.124(3) 0.0664(19) -0.012(2) 0.0184(19) -0.016(2) C68 0.080(2) 0.107(3) 0.0681(19) -0.006(2) 0.0107(17) -0.006(2) C32 0.097(2) 0.096(3) 0.0597(18) 0.0057(19) 0.0026(18) 0.005(2) C37 0.088(2) 0.092(2) 0.0570(17) -0.0047(19) -0.0111(18) -0.002(2) C101 0.0666(19) 0.090(2) 0.0698(19) -0.0012(19) -0.0040(17) -0.0006(18) C86 0.076(2) 0.097(3) 0.078(2) -0.001(2) 0.0164(17) 0.0129(19) C95 0.0617(18) 0.081(2) 0.0738(19) -0.0044(19) -0.0165(17) -0.0015(17) C30 0.077(2) 0.097(3) 0.098(2) 0.026(2) 0.0247(18) 0.016(2) C98 0.073(2) 0.102(3) 0.0584(17) -0.0082(19) 0.0011(16) 0.0027(19) C02J 0.067(2) 0.125(3) 0.070(2) 0.002(2) -0.0107(18) -0.009(2) C80 0.079(2) 0.093(3) 0.087(2) -0.006(2) -0.001(2) -0.014(2) C7 0.105(3) 0.117(3) 0.0556(18) -0.020(2) -0.0161(19) -0.016(2) C02M 0.079(2) 0.093(2) 0.0498(16) 0.0057(18) -0.0085(16) -0.0106(19) C02N 0.091(2) 0.116(3) 0.0574(17) 0.016(2) 0.0171(17) 0.000(2) C79 0.080(2) 0.080(2) 0.074(2) -0.0032(19) 0.0000(18) 0.0006(19) C118 0.093(2) 0.118(3) 0.0429(14) 0.0087(19) 0.0111(16) 0.020(2) C35 0.083(2) 0.099(3) 0.083(2) 0.009(2) -0.026(2) -0.003(2) C103 0.0652(18) 0.095(2) 0.0628(18) 0.0059(19) -0.0089(16) -0.0151(18) C73 0.086(2) 0.149(4) 0.0541(18) 0.003(2) -0.0064(18) -0.006(3) C87 0.079(2) 0.115(3) 0.078(2) 0.022(2) 0.0183(17) 0.030(2) C102 0.076(2) 0.097(3) 0.074(2) 0.003(2) -0.0164(19) -0.005(2) C113 0.0620(18) 0.153(3) 0.0616(19) 0.009(2) -0.0013(17) 0.027(2) C9 0.081(2) 0.095(3) 0.0618(17) -0.0012(19) 0.0101(16) -0.0104(19) C02X 0.091(2) 0.088(2) 0.0464(15) -0.0183(16) 0.0052(16) -0.0002(19) C41 0.098(2) 0.121(3) 0.088(2) -0.023(2) 0.0293(19) 0.012(2) C02Z 0.068(2) 0.117(3) 0.081(2) 0.010(2) -0.0119(19) 0.002(2) C030 0.092(2) 0.196(4) 0.0498(17) 0.020(2) -0.0059(18) -0.052(3) C031 0.0552(16) 0.114(3) 0.0502(15) -0.0028(18) 0.0093(13) -0.0161(17) C032 0.082(2) 0.113(3) 0.0641(18) 0.019(2) 0.0144(17) 0.011(2) C033 0.0708(19) 0.104(3) 0.0573(17) -0.0033(19) 0.0050(16) -0.0185(19) C034 0.093(2) 0.116(3) 0.0498(16) -0.009(2) 0.0037(17) -0.007(2) C71 0.064(2) 0.211(5) 0.0510(17) -0.007(3) 0.0066(16) 0.004(3) C28 0.070(2) 0.101(3) 0.081(2) 0.012(2) 0.0029(18) 0.004(2) C78 0.088(2) 0.093(3) 0.089(2) 0.001(2) 0.015(2) 0.015(2) C038 0.094(2) 0.098(3) 0.0729(19) -0.023(2) 0.0177(18) -0.009(2) C72 0.069(2) 0.211(5) 0.068(2) 0.013(3) 0.0140(18) 0.022(3) C03A 0.086(2) 0.094(2) 0.0471(15) -0.0179(17) 0.0051(16) -0.0177(19) C03B 0.0644(19) 0.120(3) 0.086(2) 0.023(2) 0.0016(18) 0.000(2) C03C 0.0680(19) 0.152(3) 0.0628(18) -0.025(2) 0.0156(16) -0.032(2) C107 0.073(2) 0.105(3) 0.082(2) 0.017(2) -0.0125(19) -0.001(2) C34 0.081(2) 0.109(3) 0.106(3) 0.008(3) -0.026(2) 0.019(2) C105 0.098(2) 0.108(3) 0.071(2) 0.020(2) -0.009(2) -0.017(2) C31 0.107(3) 0.102(3) 0.105(3) 0.022(3) -0.013(3) -0.008(3) C03I 0.064(2) 0.171(4) 0.090(2) 0.026(3) 0.001(2) 0.009(2) C03J 0.0592(18) 0.164(4) 0.109(3) -0.015(3) 0.0252(19) -0.030(2) C03K 0.110(3) 0.111(3) 0.071(2) -0.023(2) 0.013(2) 0.008(2) C03L 0.104(3) 0.118(3) 0.072(2) -0.003(2) 0.010(2) -0.026(2) C03N 0.072(2) 0.132(3) 0.0568(18) 0.014(2) -0.0120(17) -0.020(2) C03O 0.0589(19) 0.166(4) 0.076(2) 0.000(3) -0.0071(19) -0.009(2) C8 0.108(3) 0.087(3) 0.092(2) -0.001(2) -0.036(2) -0.005(2) C26 0.109(3) 0.075(2) 0.120(3) 0.014(2) 0.009(3) 0.012(2) C106 0.0666(19) 0.119(3) 0.070(2) 0.022(2) -0.0064(18) -0.005(2) C104 0.0684(19) 0.102(3) 0.0657(19) 0.004(2) -0.0040(17) -0.0044(19) C115 0.075(2) 0.138(3) 0.102(3) 0.030(3) 0.001(2) 0.044(2) C03U 0.073(2) 0.250(6) 0.083(2) -0.024(3) -0.005(2) 0.053(3) C40 0.093(2) 0.138(3) 0.076(2) -0.020(2) 0.0243(19) -0.003(2) C03W 0.077(2) 0.145(3) 0.0568(17) -0.001(2) 0.0066(17) -0.036(2) C27 0.103(3) 0.090(3) 0.103(3) -0.001(2) -0.017(2) 0.016(2) C03Z 0.152(3) 0.099(3) 0.0570(17) -0.015(2) 0.024(2) -0.019(3) C117 0.135(3) 0.090(3) 0.122(3) -0.001(2) 0.000(3) -0.004(2) C041 0.104(3) 0.114(3) 0.085(2) 0.008(2) 0.018(2) -0.033(2) C75 0.114(3) 0.108(3) 0.086(2) 0.024(2) 0.022(2) 0.033(2) C6 0.121(3) 0.151(4) 0.064(2) -0.009(3) -0.029(2) 0.008(3) C044 0.092(2) 0.132(3) 0.090(2) -0.026(2) 0.0352(18) -0.043(2) C54 0.145(3) 0.108(3) 0.064(2) 0.022(2) -0.006(2) -0.048(2) C77 0.101(3) 0.152(4) 0.084(2) 0.050(2) 0.024(2) 0.029(3) C047 0.076(3) 0.238(6) 0.244(7) -0.046(6) 0.038(3) -0.056(3) C59 0.092(2) 0.150(4) 0.088(2) -0.032(3) 0.025(2) 0.000(3) C19 0.125(3) 0.178(4) 0.094(3) -0.037(3) -0.034(3) 0.050(3) C04B 0.073(2) 0.139(3) 0.070(2) 0.029(2) -0.0009(18) -0.012(2) C04C 0.077(2) 0.115(3) 0.077(2) 0.000(2) -0.0047(19) -0.012(2) C04D 0.097(2) 0.188(4) 0.0497(16) 0.041(2) -0.0023(17) -0.048(2) C112 0.0563(17) 0.145(3) 0.085(2) 0.031(2) 0.0200(16) 0.006(2) C53 0.109(2) 0.139(3) 0.0559(16) -0.006(2) 0.0309(16) -0.043(2) C135 0.073(2) 0.146(3) 0.084(2) -0.046(2) -0.014(2) -0.009(2) C114 0.086(2) 0.131(3) 0.083(2) 0.037(2) -0.005(2) 0.038(2) C116 0.117(3) 0.108(3) 0.0741(19) 0.027(2) 0.0321(19) 0.019(2) C04J 0.068(2) 0.179(5) 0.118(3) 0.001(3) 0.017(2) -0.008(3) C126 0.068(2) 0.139(4) 0.102(3) 0.011(3) -0.013(2) 0.000(2) C65 0.135(4) 0.227(6) 0.058(2) -0.016(3) -0.003(2) -0.054(4) C55 0.123(3) 0.098(2) 0.0638(18) -0.001(2) 0.0127(19) -0.050(2) C22 0.211(3) 0.144(3) 0.0779(18) -0.013(2) 0.0744(19) -0.016(3) C140 0.176(3) 0.159(3) 0.128(3) -0.006(3) 0.077(2) -0.011(3) C139 0.134(3) 0.151(3) 0.107(2) 0.025(2) 0.029(2) -0.025(3) C64 0.129(3) 0.244(5) 0.079(2) -0.014(3) 0.023(2) -0.044(4) C18 0.158(3) 0.188(4) 0.087(3) -0.022(3) -0.024(3) 0.075(3) C92 0.228(6) 0.110(3) 0.131(4) 0.044(3) 0.041(4) 0.033(4) C04V 0.133(3) 0.166(4) 0.067(2) -0.015(3) 0.019(2) -0.058(3) C108 0.085(3) 0.192(5) 0.109(3) 0.054(3) -0.033(2) -0.028(3) C74 0.142(3) 0.197(3) 0.129(3) -0.001(3) 0.043(2) 0.027(2) C109 0.183(4) 0.127(4) 0.161(4) 0.014(3) -0.039(3) 0.057(3) C85 0.150(4) 0.108(3) 0.142(4) 0.019(3) -0.012(3) -0.035(3) C17 0.149(3) 0.167(4) 0.117(3) 0.043(3) 0.008(3) -0.003(3) C3 0.101(2) 0.118(2) 0.131(2) 0.000(2) 0.004(2) -0.008(2) C94 0.154(4) 0.119(3) 0.140(4) 0.036(3) -0.019(3) -0.029(3) C51 0.132(3) 0.174(4) 0.102(3) -0.013(3) 0.032(2) -0.076(3) C76 0.124(3) 0.249(5) 0.133(4) 0.066(4) 0.036(3) 0.109(3) C23 0.199(4) 0.115(3) 0.137(3) 0.027(3) 0.013(3) 0.018(3) C4 0.106(3) 0.152(4) 0.159(4) 0.019(3) -0.039(3) 0.000(3) C134 0.137(3) 0.241(5) 0.104(3) 0.018(4) 0.009(3) 0.067(4) C058 0.105(3) 0.191(5) 0.141(3) 0.019(4) 0.066(2) 0.001(3) C50 0.164(3) 0.145(3) 0.124(3) -0.022(3) 0.068(2) -0.028(3) C56 0.126(3) 0.225(5) 0.065(2) -0.014(3) 0.0306(19) -0.091(3) C44 0.195(4) 0.160(4) 0.146(3) 0.024(3) 0.092(3) 0.021(4) C110 0.155(4) 0.169(5) 0.114(3) 0.008(3) -0.015(3) -0.016(4) C52 0.175(4) 0.154(4) 0.0571(18) -0.008(2) 0.031(2) -0.071(3) C21 0.286(5) 0.137(4) 0.075(2) 0.000(3) 0.079(2) 0.009(4) C121 0.099(3) 0.157(4) 0.165(4) 0.049(3) 0.006(3) 0.026(3) C111 0.111(3) 0.160(3) 0.110(2) 0.039(2) 0.024(2) -0.010(2) C20 0.230(5) 0.178(5) 0.091(2) -0.021(3) 0.062(3) 0.003(4) C120 0.173(4) 0.137(4) 0.214(5) 0.041(4) 0.040(4) 0.050(3) C119 0.133(3) 0.136(3) 0.141(3) 0.018(3) 0.048(2) 0.014(3) C93 0.216(5) 0.125(4) 0.144(4) -0.024(3) 0.037(4) 0.009(4) C49 0.199(4) 0.205(5) 0.133(3) -0.053(3) 0.083(3) -0.073(4) C1 0.114(3) 0.168(4) 0.176(4) 0.018(4) -0.010(3) -0.029(3) C137 0.213(5) 0.192(5) 0.122(4) 0.031(4) -0.001(4) 0.041(4) C24 0.216(4) 0.138(4) 0.153(4) 0.012(3) 0.021(3) 0.004(4) C124 0.150(4) 0.346(7) 0.125(4) -0.028(5) 0.036(3) -0.030(5) C57 0.139(3) 0.173(4) 0.132(3) 0.039(3) 0.042(2) -0.009(3) C2 0.144(4) 0.186(4) 0.145(4) -0.004(4) -0.003(3) 0.011(4) C123 0.137(4) 0.216(6) 0.191(5) 0.048(5) -0.009(4) 0.015(4) C125 0.152(4) 0.286(7) 0.193(5) -0.008(5) 0.049(4) 0.014(5) C130 0.213(5) 0.218(6) 0.210(5) 0.074(5) 0.064(4) 0.041(5) C136 0.200(5) 0.133(4) 0.186(5) 0.013(4) -0.008(4) 0.060(4) C45 0.211(4) 0.202(5) 0.149(3) -0.009(4) 0.102(3) -0.006(4) C132 0.196(5) 0.269(6) 0.140(4) 0.052(4) 0.055(3) 0.004(5) C122 0.193(5) 0.175(5) 0.161(4) 0.059(4) 0.057(3) 0.035(4) C128 0.220(4) 0.237(4) 0.228(4) 0.000(4) 0.087(3) -0.015(4) C46 0.163(4) 0.188(5) 0.201(4) -0.010(4) 0.092(3) 0.023(4) C48 0.209(4) 0.238(6) 0.171(3) 0.017(4) 0.115(3) -0.056(4) C25 0.215(5) 0.172(4) 0.220(5) 0.008(4) 0.062(4) -0.019(4) C5 0.166(4) 0.241(5) 0.171(4) -0.036(4) -0.013(4) 0.044(4) C138 0.236(4) 0.193(4) 0.134(3) 0.005(3) 0.082(3) -0.032(4) C127 0.275(6) 0.295(7) 0.227(6) 0.033(6) 0.096(4) -0.066(6) C66 0.172(4) 0.244(5) 0.208(5) 0.055(4) 0.040(4) 0.040(4) C129 0.279(7) 0.285(7) 0.203(6) 0.027(6) 0.060(5) -0.038(6) C47 0.177(4) 0.206(5) 0.178(4) -0.031(4) 0.076(3) -0.036(4) O2 0.221(3) 0.140(3) 0.1209(18) 0.0332(19) 0.0860(17) 0.055(2) O3 0.1182(19) 0.105(2) 0.340(4) -0.073(3) 0.099(2) -0.0266(17) O5 0.1347(18) 0.174(3) 0.335(3) 0.150(2) 0.1345(19) 0.0737(18) O4 0.344(4) 0.117(2) 0.168(2) -0.049(2) 0.1583(19) -0.091(2) O6 0.130(3) 0.166(5) 0.238(6) -0.024(5) 0.065(4) -0.046(3) O7 0.238(4) 0.156(3) 0.176(3) -0.083(2) 0.135(2) -0.066(3) O8 0.196(3) 0.210(4) 0.224(4) -0.011(3) 0.094(3) -0.027(3) O9 0.185(3) 0.195(4) 0.219(3) 0.013(3) 0.089(2) -0.023(3) O11 0.271(4) 0.246(5) 0.260(4) 0.022(4) 0.141(3) 0.028(4) O10 0.227(4) 0.252(5) 0.293(5) -0.035(4) 0.119(3) 0.003(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti5 Ti6 3.1758(9) . ? Ti5 O0C 2.117(2) . ? Ti5 O0E 1.807(3) . ? Ti5 O0G 2.118(2) . ? Ti5 O00O 2.0880(19) . ? Ti5 O00P 1.819(3) . ? Ti5 O00R 1.8399(19) . ? Ti8 Ti7 3.1931(9) . ? Ti8 O09 2.109(3) . ? Ti8 O1 2.122(3) 2_656 ? Ti8 O0F 2.0885(18) . ? Ti8 O00J 1.788(3) . ? Ti8 O00M 1.8338(19) . ? Ti8 O00T 1.823(3) . ? Ti1 Ti2 3.1858(10) . ? Ti1 O0H 2.110(2) . ? Ti1 O00I 1.798(3) . ? Ti1 O00K 2.118(3) 2_656 ? Ti1 O00N 2.085(2) . ? Ti1 O00S 1.830(2) . ? Ti1 O00V 1.824(3) . ? Ti4 Ti3 3.1958(9) . ? Ti4 O0A 2.108(2) . ? Ti4 O0D 2.118(3) . ? Ti4 O00L 2.0989(19) . ? Ti4 O00Q 1.837(2) . ? Ti4 O00U 1.769(3) . ? Ti4 O00W 1.816(3) . ? Ti7 Ti6 3.0919(8) . ? Ti7 O0F 1.986(2) . ? Ti7 O00P 1.943(3) . ? Ti7 O00T 2.150(2) . ? Ti7 O011 1.843(3) . ? Ti7 O5 1.670(3) . ? Ti7 O6 2.197(9) . ? Ti6 O00O 1.995(3) . ? Ti6 O00P 2.1272(19) . ? Ti6 O00T 1.957(3) . ? Ti6 O00Z 1.854(2) . ? Ti6 O4 1.678(4) . ? Ti6 O6 2.242(6) . ? Ti2 Ti3 3.0835(8) . ? Ti2 O00N 1.993(3) . ? Ti2 O00V 2.111(2) . ? Ti2 O00W 1.939(3) . ? Ti2 O015 1.838(3) . ? Ti2 O2 1.690(3) . ? Ti2 O7 2.165(5) . ? Ti3 O00L 1.993(3) . ? Ti3 O00V 1.958(3) . ? Ti3 O00W 2.152(2) . ? Ti3 O00Y 1.806(3) . ? Ti3 O3 1.707(3) . ? Ti3 O7 2.458(5) . ? O09 C00X 1.252(3) . ? O0A C014 1.268(4) . ? O1 C133 1.247(3) . ? O0C C014 1.224(4) . ? O0D C016 1.253(4) . ? O0E C43 1.343(5) . ? O0F C90 1.391(4) . ? O0G C016 1.264(4) . ? O0H C012 1.243(3) . ? O00I C29 1.366(5) . ? O00J C82 1.370(4) . ? O00K C013 1.238(3) . ? O00L C033 1.382(4) . ? O00M C100 1.361(4) . ? O00N C118 1.424(4) . ? O00O C03A 1.431(4) . ? O00Q C03N 1.391(4) . ? O00R C69 1.367(4) . ? O00S C37 1.361(4) . ? O00U C54 1.326(6) . ? C00X C133 1.513(6) . ? O00Y C15 1.397(4) . ? O00Z C104 1.375(4) . ? O011 C60 1.406(4) . ? C012 C013 1.559(7) . ? C014 C016 1.546(5) . ? O015 C03B 1.414(4) . ? C017 H01A 0.9900 . ? C017 H01B 0.9900 . ? C017 C14 1.491(5) . ? C017 C01R 1.468(5) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C67 C01F 1.492(6) . ? C67 C68 1.520(6) . ? C90 C89 1.460(5) . ? C90 C91 1.381(5) . ? C12 C11 1.409(5) . ? C12 C13 1.355(5) . ? C12 C16 1.553(5) . ? C82 C83 1.389(5) . ? C82 C81 1.384(5) . ? C36 C37 1.417(5) . ? C36 C35 1.376(5) . ? C36 C9 1.493(5) . ? C83 C84 1.531(5) . ? C83 C78 1.388(6) . ? C11 H11 0.9500 . ? C11 C10 1.398(4) . ? C01F C69 1.446(5) . ? C01F C73 1.383(5) . ? C14 C13 1.407(4) . ? C14 C15 1.430(5) . ? C01H H01H 0.9500 . ? C01H C01R 1.375(5) . ? C01H C03L 1.341(6) . ? C89 C88 1.381(5) . ? C89 C031 1.456(5) . ? C91 C84 1.520(5) . ? C91 C86 1.375(5) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C13 H13 0.9500 . ? C99 C100 1.406(5) . ? C99 C101 1.496(5) . ? C99 C98 1.395(5) . ? C01N C02M 1.532(6) . ? C01N C034 1.378(5) . ? C01N C03A 1.404(5) . ? C43 C42 1.412(5) . ? C43 C38 1.398(5) . ? C81 C131 1.537(5) . ? C81 C80 1.397(5) . ? C61 C62 1.416(4) . ? C61 C60 1.383(6) . ? C61 C031 1.537(5) . ? C01R C033 1.425(5) . ? C62 H62 0.9500 . ? C62 C63 1.378(5) . ? C88 H88 0.9500 . ? C88 C87 1.392(6) . ? C63 C58 1.363(6) . ? C63 C030 1.547(5) . ? C10 C15 1.386(5) . ? C10 C9 1.526(5) . ? C60 C68 1.363(5) . ? C131 H13A 0.9900 . ? C131 H13B 0.9900 . ? C131 C95 1.522(5) . ? C29 C30 1.383(5) . ? C29 C28 1.402(5) . ? C69 C70 1.374(5) . ? C96 H96 0.9500 . ? C96 C97 1.350(5) . ? C96 C95 1.397(5) . ? C16 C19 1.450(7) . ? C16 C18 1.442(7) . ? C16 C17 1.516(8) . ? C97 C98 1.377(6) . ? C97 C7 1.569(5) . ? C58 H58 0.9500 . ? C58 C68 1.435(5) . ? C100 C95 1.378(5) . ? C42 C41 1.345(7) . ? C42 C038 1.500(5) . ? C38 C39 1.370(6) . ? C38 C03C 1.519(6) . ? C70 C71 1.353(5) . ? C70 C03C 1.511(5) . ? C33 C32 1.554(5) . ? C33 C37 1.363(6) . ? C33 C8 1.432(5) . ? C39 H39 0.9500 . ? C39 C40 1.416(6) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C32 C28 1.539(6) . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? C101 C102 1.488(6) . ? C86 H86 0.9500 . ? C86 C87 1.381(6) . ? C30 C02N 1.545(5) . ? C30 C31 1.343(6) . ? C98 H98 0.9500 . ? C02J C03B 1.402(6) . ? C02J C03I 1.403(5) . ? C02J C112 1.486(6) . ? C80 H80 0.9500 . ? C80 C79 1.396(5) . ? C7 C6 1.467(6) . ? C7 C59 1.523(7) . ? C7 C135 1.587(6) . ? C02M H02A 0.9900 . ? C02M H02B 0.9900 . ? C02M C103 1.488(5) . ? C02N H02C 0.9900 . ? C02N H02D 0.9900 . ? C02N C032 1.502(5) . ? C79 C78 1.392(5) . ? C79 C117 1.518(6) . ? C118 C113 1.431(5) . ? C118 C032 1.348(6) . ? C35 H35 0.9500 . ? C35 C34 1.376(6) . ? C103 C105 1.425(5) . ? C103 C104 1.373(6) . ? C73 H73 0.9500 . ? C73 C72 1.374(7) . ? C87 C75 1.523(6) . ? C102 C107 1.431(5) . ? C102 C104 1.407(5) . ? C113 C112 1.469(6) . ? C113 C114 1.434(5) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C02X C038 1.497(5) . ? C02X C03A 1.352(6) . ? C02X C03K 1.362(6) . ? C41 H41 0.9500 . ? C41 C40 1.400(6) . ? C02Z H02E 0.9900 . ? C02Z H02F 0.9900 . ? C02Z C04B 1.486(7) . ? C02Z C04C 1.473(6) . ? C030 C65 1.487(7) . ? C030 C64 1.455(8) . ? C030 C137 1.499(8) . ? C031 H03A 0.9900 . ? C031 H03B 0.9900 . ? C032 C116 1.449(5) . ? C033 C03W 1.377(6) . ? C034 H034 0.9500 . ? C034 C03Z 1.388(7) . ? C71 H71 0.9500 . ? C71 C72 1.427(6) . ? C28 C27 1.364(5) . ? C78 H78 0.9500 . ? C038 H03C 0.9900 . ? C038 H03D 0.9900 . ? C72 C74 1.457(6) . ? C03B C04C 1.386(6) . ? C03C H03E 0.9900 . ? C03C H03F 0.9900 . ? C107 H107 0.9500 . ? C107 C106 1.328(6) . ? C34 C8 1.372(6) . ? C34 C3 1.550(6) . ? C105 H105 0.9500 . ? C105 C106 1.416(6) . ? C31 H31 0.9500 . ? C31 C26 1.372(7) . ? C03I H03I 0.9500 . ? C03I C03O 1.355(7) . ? C03J C03L 1.551(6) . ? C03J C047 1.493(8) . ? C03J C04J 1.525(7) . ? C03J C058 1.535(8) . ? C03K H03K 0.9500 . ? C03K C03Z 1.405(6) . ? C03L C044 1.420(6) . ? C03N C04B 1.398(6) . ? C03N C04D 1.348(6) . ? C03O C03U 1.564(5) . ? C03O C126 1.401(7) . ? C8 H8 0.9500 . ? C26 C27 1.451(6) . ? C26 C23 1.503(7) . ? C106 C108 1.541(5) . ? C115 C114 1.346(6) . ? C115 C116 1.448(6) . ? C115 C119 1.545(7) . ? C03U C124 1.410(9) . ? C03U C123 1.577(8) . ? C03U C125 1.479(8) . ? C40 C140 1.550(9) . ? C03W C041 1.506(6) . ? C03W C044 1.431(6) . ? C27 H27 0.9500 . ? C03Z C22 1.544(7) . ? C117 C85 1.506(7) . ? C117 C94 1.517(7) . ? C117 C93 1.509(10) . ? C041 H04A 0.9900 . ? C041 H04B 0.9900 . ? C041 C55 1.541(6) . ? C75 C77 1.486(6) . ? C75 C92 1.474(7) . ? C75 C76 1.559(7) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C044 H044 0.9500 . ? C54 C53 1.479(6) . ? C54 C55 1.464(6) . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C047 H04C 0.9800 . ? C047 H04D 0.9800 . ? C047 H04E 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C04B C111 1.386(4) . ? C04C C126 1.392(5) . ? C04D C139 1.365(6) . ? C04D C04V 1.482(7) . ? C112 H11A 0.9900 . ? C112 H11B 0.9900 . ? C53 C04V 1.494(6) . ? C53 C52 1.325(7) . ? C135 H13C 0.9800 . ? C135 H13D 0.9800 . ? C135 H13E 0.9800 . ? C114 H114 0.9500 . ? C116 H116 0.9500 . ? C04J H04F 0.9800 . ? C04J H04G 0.9800 . ? C04J H04H 0.9800 . ? C126 H126 0.9500 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C55 C56 1.368(7) . ? C22 C21 1.471(8) . ? C22 C20 1.533(8) . ? C22 C138 1.508(9) . ? C140 C44 1.437(9) . ? C140 C45 1.436(8) . ? C140 C46 1.559(8) . ? C139 H139 0.9500 . ? C139 C57 1.424(8) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C04V H04I 0.9900 . ? C04V H04J 0.9900 . ? C108 C109 1.380(8) . ? C108 C110 1.498(8) . ? C108 C132 1.606(10) . ? C74 C134 1.438(9) . ? C74 C5 1.469(7) . ? C74 C66 1.436(6) . ? C109 H10C 0.9800 . ? C109 H10D 0.9800 . ? C109 H10E 0.9800 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C3 C4 1.507(7) . ? C3 C1 1.385(9) . ? C3 C2 1.515(9) . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C51 C50 1.633(9) . ? C51 C56 1.367(7) . ? C51 C52 1.421(7) . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C23 C24 1.539(5) . ? C23 C136 1.526(8) . ? C23 C25 1.444(11) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C134 H13F 0.9800 . ? C134 H13G 0.9800 . ? C134 H13H 0.9800 . ? C058 H05A 0.9800 . ? C058 H05B 0.9800 . ? C058 H05C 0.9800 . ? C50 C49 1.573(7) . ? C50 C48 1.566(9) . ? C50 C47 1.421(8) . ? C56 H56 0.9500 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C110 H11C 0.9800 . ? C110 H11D 0.9800 . ? C110 H11E 0.9800 . ? C52 H52 0.9500 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C121 H12A 0.9800 . ? C121 H12B 0.9800 . ? C121 H12C 0.9800 . ? C121 C119 1.491(7) . ? C111 H111 0.9500 . ? C111 C57 1.380(7) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C120 H12D 0.9799 . ? C120 H12E 0.9811 . ? C120 H12F 0.9797 . ? C120 C119 1.442(9) . ? C119 C122 1.627(10) . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C137 H13I 0.9800 . ? C137 H13J 0.9800 . ? C137 H13K 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C124 H12G 0.9800 . ? C124 H12H 0.9800 . ? C124 H12I 0.9800 . ? C57 C128 1.572(5) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C123 H12J 0.9800 . ? C123 H12K 0.9800 . ? C123 H12L 0.9800 . ? C125 H12M 0.9800 . ? C125 H12N 0.9800 . ? C125 H12O 0.9800 . ? C130 H13L 0.9791 . ? C130 H13M 0.9800 . ? C130 H13N 0.9800 . ? C130 C128 1.452(5) . ? C136 H13O 0.9800 . ? C136 H13P 0.9800 . ? C136 H13Q 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C132 H13R 0.9796 . ? C132 H13S 0.9803 . ? C132 H13T 0.9806 . ? C122 H12P 0.9793 . ? C122 H12Q 0.9788 . ? C122 H12R 0.9822 . ? C128 C127 1.461(6) . ? C128 C129 1.441(9) . ? C46 H46A 0.9801 . ? C46 H46B 0.9802 . ? C46 H46C 0.9796 . ? C48 H48A 0.9806 . ? C48 H48B 0.9793 . ? C48 H48C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C138 H13U 0.9800 . ? C138 H13V 0.9800 . ? C138 H13W 0.9800 . ? C127 H12S 0.9800 . ? C127 H12T 0.9800 . ? C127 H12U 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C129 H12V 0.9805 . ? C129 H12W 0.9800 . ? C129 H12X 0.9798 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? O8 H8A 0.8704 . ? O8 H8B 0.8703 . ? O9 H9C 0.8703 . ? O9 H9D 0.8700 . ? O11 H11F 0.8701 . ? O11 H11G 0.8693 . ? O10 H10F 0.8702 . ? O10 H10G 0.8700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O0C Ti5 Ti6 118.68(5) . . ? O0C Ti5 O0G 77.24(9) . . ? O0E Ti5 Ti6 103.02(7) . . ? O0E Ti5 O0C 89.26(11) . . ? O0E Ti5 O0G 166.26(11) . . ? O0E Ti5 O00O 91.17(10) . . ? O0E Ti5 O00P 104.57(12) . . ? O0E Ti5 O00R 92.05(10) . . ? O0G Ti5 Ti6 86.00(6) . . ? O00O Ti5 Ti6 37.90(7) . . ? O00O Ti5 O0C 82.97(9) . . ? O00O Ti5 O0G 89.74(9) . . ? O00P Ti5 Ti6 39.85(6) . . ? O00P Ti5 O0C 156.17(8) . . ? O00P Ti5 O0G 89.01(11) . . ? O00P Ti5 O00O 77.53(10) . . ? O00P Ti5 O00R 104.34(11) . . ? O00R Ti5 Ti6 143.45(9) . . ? O00R Ti5 O0C 94.26(10) . . ? O00R Ti5 O0G 86.46(9) . . ? O00R Ti5 O00O 175.73(11) . . ? O09 Ti8 Ti7 119.01(5) . . ? O09 Ti8 O1 76.03(9) . 2_656 ? O1 Ti8 Ti7 89.11(6) 2_656 . ? O0F Ti8 Ti7 37.26(7) . . ? O0F Ti8 O09 83.50(9) . . ? O0F Ti8 O1 91.07(8) . 2_656 ? O00J Ti8 Ti7 100.81(7) . . ? O00J Ti8 O09 88.60(11) . . ? O00J Ti8 O1 164.42(11) . 2_656 ? O00J Ti8 O0F 89.71(9) . . ? O00J Ti8 O00M 93.09(10) . . ? O00J Ti8 O00T 105.10(12) . . ? O00M Ti8 Ti7 144.03(8) . . ? O00M Ti8 O09 94.11(10) . . ? O00M Ti8 O1 85.58(10) . 2_656 ? O00M Ti8 O0F 176.28(12) . . ? O00T Ti8 Ti7 40.18(6) . . ? O00T Ti8 O09 156.24(9) . . ? O00T Ti8 O1 90.24(11) . 2_656 ? O00T Ti8 O0F 77.37(9) . . ? O00T Ti8 O00M 104.21(10) . . ? O0H Ti1 Ti2 120.21(5) . . ? O0H Ti1 O00K 76.46(10) . 2_656 ? O00I Ti1 Ti2 99.44(8) . . ? O00I Ti1 O0H 90.23(11) . . ? O00I Ti1 O00K 166.64(11) . 2_656 ? O00I Ti1 O00N 89.49(10) . . ? O00I Ti1 O00S 93.95(11) . . ? O00I Ti1 O00V 103.96(13) . . ? O00K Ti1 Ti2 88.43(7) 2_656 . ? O00N Ti1 Ti2 37.61(7) . . ? O00N Ti1 O0H 84.28(9) . . ? O00N Ti1 O00K 90.27(9) . 2_656 ? O00S Ti1 Ti2 143.59(9) . . ? O00S Ti1 O0H 93.24(10) . . ? O00S Ti1 O00K 85.81(10) . 2_656 ? O00S Ti1 O00N 175.77(12) . . ? O00V Ti1 Ti2 39.07(6) . . ? O00V Ti1 O0H 155.96(9) . . ? O00V Ti1 O00K 88.97(11) . 2_656 ? O00V Ti1 O00N 76.66(10) . . ? O00V Ti1 O00S 104.82(11) . . ? O0A Ti4 Ti3 119.26(5) . . ? O0A Ti4 O0D 77.21(9) . . ? O0D Ti4 Ti3 88.05(6) . . ? O00L Ti4 Ti3 37.46(7) . . ? O00L Ti4 O0A 83.33(9) . . ? O00L Ti4 O0D 89.93(8) . . ? O00Q Ti4 Ti3 142.93(10) . . ? O00Q Ti4 O0A 94.75(10) . . ? O00Q Ti4 O0D 85.48(10) . . ? O00Q Ti4 O00L 175.32(11) . . ? O00U Ti4 Ti3 100.86(9) . . ? O00U Ti4 O0A 89.18(12) . . ? O00U Ti4 O0D 166.19(12) . . ? O00U Ti4 O00L 90.84(10) . . ? O00U Ti4 O00Q 93.41(11) . . ? O00U Ti4 O00W 103.40(13) . . ? O00W Ti4 Ti3 40.09(6) . . ? O00W Ti4 O0A 157.07(9) . . ? O00W Ti4 O0D 90.23(12) . . ? O00W Ti4 O00L 77.47(10) . . ? O00W Ti4 O00Q 103.40(11) . . ? Ti6 Ti7 Ti8 70.18(2) . . ? O0F Ti7 Ti8 39.56(5) . . ? O0F Ti7 Ti6 107.46(5) . . ? O0F Ti7 O00T 72.66(9) . . ? O0F Ti7 O6 95.23(19) . . ? O00P Ti7 Ti8 109.20(6) . . ? O00P Ti7 Ti6 42.84(6) . . ? O00P Ti7 O0F 148.70(8) . . ? O00P Ti7 O00T 76.05(9) . . ? O00P Ti7 O6 71.1(2) . . ? O00T Ti7 Ti8 33.16(7) . . ? O00T Ti7 Ti6 38.87(8) . . ? O00T Ti7 O6 66.58(17) . . ? O011 Ti7 Ti8 106.03(10) . . ? O011 Ti7 Ti6 124.37(9) . . ? O011 Ti7 O0F 95.52(12) . . ? O011 Ti7 O00P 96.84(12) . . ? O011 Ti7 O00T 111.74(12) . . ? O011 Ti7 O6 167.9(2) . . ? O5 Ti7 Ti8 129.18(13) . . ? O5 Ti7 Ti6 120.30(17) . . ? O5 Ti7 O0F 98.34(15) . . ? O5 Ti7 O00P 106.09(17) . . ? O5 Ti7 O00T 142.98(17) . . ? O5 Ti7 O011 104.75(18) . . ? O5 Ti7 O6 79.0(2) . . ? O6 Ti7 Ti8 79.17(16) . . ? O6 Ti7 Ti6 46.46(16) . . ? Ti7 Ti6 Ti5 70.38(2) . . ? O00O Ti6 Ti5 40.01(6) . . ? O00O Ti6 Ti7 107.95(6) . . ? O00O Ti6 O00P 73.03(9) . . ? O00O Ti6 O6 99.9(2) . . ? O00P Ti6 Ti5 33.23(7) . . ? O00P Ti6 Ti7 38.38(7) . . ? O00P Ti6 O6 67.09(18) . . ? O00T Ti6 Ti5 109.30(6) . . ? O00T Ti6 Ti7 43.58(6) . . ? O00T Ti6 O00O 149.30(9) . . ? O00T Ti6 O00P 76.30(10) . . ? O00T Ti6 O6 68.9(2) . . ? O00Z Ti6 Ti5 108.17(8) . . ? O00Z Ti6 Ti7 127.24(10) . . ? O00Z Ti6 O00O 95.81(11) . . ? O00Z Ti6 O00P 116.58(11) . . ? O00Z Ti6 O00T 96.53(12) . . ? O00Z Ti6 O6 164.2(2) . . ? O4 Ti6 Ti5 128.76(18) . . ? O4 Ti6 Ti7 118.51(13) . . ? O4 Ti6 O00O 98.17(18) . . ? O4 Ti6 O00P 139.87(17) . . ? O4 Ti6 O00T 106.21(17) . . ? O4 Ti6 O00Z 103.08(16) . . ? O4 Ti6 O6 76.5(2) . . ? O6 Ti6 Ti5 83.21(15) . . ? O6 Ti6 Ti7 45.3(2) . . ? Ti3 Ti2 Ti1 70.10(2) . . ? O00N Ti2 Ti1 39.69(6) . . ? O00N Ti2 Ti3 107.87(6) . . ? O00N Ti2 O00V 72.66(9) . . ? O00N Ti2 O7 94.36(16) . . ? O00V Ti2 Ti1 33.00(7) . . ? O00V Ti2 Ti3 38.91(7) . . ? O00V Ti2 O7 71.05(14) . . ? O00W Ti2 Ti1 110.25(7) . . ? O00W Ti2 Ti3 43.77(7) . . ? O00W Ti2 O00N 149.93(9) . . ? O00W Ti2 O00V 77.27(10) . . ? O00W Ti2 O7 75.62(16) . . ? O015 Ti2 Ti1 104.77(10) . . ? O015 Ti2 Ti3 122.71(9) . . ? O015 Ti2 O00N 94.32(13) . . ? O015 Ti2 O00V 109.98(12) . . ? O015 Ti2 O00W 95.90(13) . . ? O015 Ti2 O7 171.14(17) . . ? O2 Ti2 Ti1 132.38(13) . . ? O2 Ti2 Ti3 128.15(15) . . ? O2 Ti2 O00N 98.27(15) . . ? O2 Ti2 O00V 150.80(16) . . ? O2 Ti2 O00W 108.12(17) . . ? O2 Ti2 O015 98.17(16) . . ? O2 Ti2 O7 82.35(19) . . ? O7 Ti2 Ti1 80.94(13) . . ? O7 Ti2 Ti3 52.37(12) . . ? Ti2 Ti3 Ti4 69.94(2) . . ? O00L Ti3 Ti4 39.85(5) . . ? O00L Ti3 Ti2 107.67(6) . . ? O00L Ti3 O00W 72.68(9) . . ? O00L Ti3 O7 99.07(15) . . ? O00V Ti3 Ti4 108.75(7) . . ? O00V Ti3 Ti2 42.61(7) . . ? O00V Ti3 O00L 148.57(8) . . ? O00V Ti3 O00W 75.89(10) . . ? O00V Ti3 O7 67.38(16) . . ? O00W Ti3 Ti4 32.92(8) . . ? O00W Ti3 Ti2 38.56(8) . . ? O00W Ti3 O7 65.96(13) . . ? O00Y Ti3 Ti4 108.12(9) . . ? O00Y Ti3 Ti2 125.32(10) . . ? O00Y Ti3 O00L 96.30(12) . . ? O00Y Ti3 O00V 96.71(13) . . ? O00Y Ti3 O00W 114.50(12) . . ? O00Y Ti3 O7 163.81(17) . . ? O3 Ti3 Ti4 131.90(19) . . ? O3 Ti3 Ti2 123.30(12) . . ? O3 Ti3 O00L 99.47(17) . . ? O3 Ti3 O00V 106.58(16) . . ? O3 Ti3 O00W 146.1(2) . . ? O3 Ti3 O00Y 98.94(19) . . ? O3 Ti3 O7 83.52(18) . . ? O7 Ti3 Ti4 81.05(11) . . ? O7 Ti3 Ti2 44.23(13) . . ? C00X O09 Ti8 116.0(2) . . ? C014 O0A Ti4 117.1(2) . . ? C133 O1 Ti8 115.6(2) . 2_656 ? C014 O0C Ti5 116.0(2) . . ? C016 O0D Ti4 114.2(2) . . ? C43 O0E Ti5 136.1(2) . . ? Ti7 O0F Ti8 103.18(10) . . ? C90 O0F Ti8 131.19(19) . . ? C90 O0F Ti7 125.49(18) . . ? C016 O0G Ti5 114.3(2) . . ? C012 O0H Ti1 116.6(3) . . ? C29 O00I Ti1 135.9(2) . . ? C82 O00J Ti8 136.4(3) . . ? C013 O00K Ti1 115.9(2) . 2_656 ? Ti3 O00L Ti4 102.69(10) . . ? C033 O00L Ti4 130.7(2) . . ? C033 O00L Ti3 126.4(2) . . ? C100 O00M Ti8 134.4(2) . . ? Ti2 O00N Ti1 102.70(10) . . ? C118 O00N Ti1 130.1(2) . . ? C118 O00N Ti2 127.1(2) . . ? Ti6 O00O Ti5 102.09(11) . . ? C03A O00O Ti5 131.8(2) . . ? C03A O00O Ti6 125.62(19) . . ? Ti5 O00P Ti7 147.62(12) . . ? Ti5 O00P Ti6 106.92(11) . . ? Ti7 O00P Ti6 98.78(10) . . ? C03N O00Q Ti4 133.7(3) . . ? C69 O00R Ti5 131.2(2) . . ? C37 O00S Ti1 133.3(3) . . ? Ti8 O00T Ti7 106.66(11) . . ? Ti8 O00T Ti6 145.79(13) . . ? Ti6 O00T Ti7 97.54(11) . . ? C54 O00U Ti4 135.3(3) . . ? Ti1 O00V Ti2 107.93(11) . . ? Ti1 O00V Ti3 144.41(12) . . ? Ti3 O00V Ti2 98.48(12) . . ? Ti4 O00W Ti2 146.94(14) . . ? Ti4 O00W Ti3 106.99(11) . . ? Ti2 O00W Ti3 97.67(12) . . ? O09 C00X O09 128.1(4) . 2_656 ? O09 C00X C133 116.0(2) . . ? O09 C00X C133 116.0(2) 2_656 . ? C15 O00Y Ti3 141.5(3) . . ? C104 O00Z Ti6 139.7(3) . . ? O1 C133 O1 128.2(5) 2_656 . ? O1 C133 C00X 115.9(2) . . ? O1 C133 C00X 115.9(2) 2_656 . ? C60 O011 Ti7 138.4(3) . . ? O0H C012 O0H 130.7(5) 2_656 . ? O0H C012 C013 114.7(2) . . ? O0H C012 C013 114.7(2) 2_656 . ? O00K C013 O00K 128.4(5) 2_656 . ? O00K C013 C012 115.8(2) 2_656 . ? O00K C013 C012 115.8(2) . . ? O0A C014 C016 113.0(3) . . ? O0C C014 O0A 130.9(4) . . ? O0C C014 C016 116.1(3) . . ? C03B O015 Ti2 137.9(3) . . ? O0D C016 O0G 125.4(3) . . ? O0D C016 C014 118.3(3) . . ? O0G C016 C014 116.3(3) . . ? H01A C017 H01B 107.6 . . ? C14 C017 H01A 108.6 . . ? C14 C017 H01B 108.6 . . ? C01R C017 H01A 108.6 . . ? C01R C017 H01B 108.6 . . ? C01R C017 C14 114.5(3) . . ? H67A C67 H67B 107.1 . . ? C01F C67 H67A 107.6 . . ? C01F C67 H67B 107.6 . . ? C01F C67 C68 118.7(3) . . ? C68 C67 H67A 107.6 . . ? C68 C67 H67B 107.6 . . ? O0F C90 C89 117.6(3) . . ? C91 C90 O0F 121.5(3) . . ? C91 C90 C89 121.0(3) . . ? C11 C12 C16 118.8(3) . . ? C13 C12 C11 119.0(3) . . ? C13 C12 C16 122.3(4) . . ? O00J C82 C83 118.1(3) . . ? O00J C82 C81 120.0(3) . . ? C81 C82 C83 121.9(4) . . ? C37 C36 C9 119.6(3) . . ? C35 C36 C37 116.8(3) . . ? C35 C36 C9 123.3(3) . . ? C82 C83 C84 120.2(3) . . ? C78 C83 C82 118.3(3) . . ? C78 C83 C84 121.2(3) . . ? C12 C11 H11 119.9 . . ? C10 C11 C12 120.1(3) . . ? C10 C11 H11 119.9 . . ? C69 C01F C67 121.4(3) . . ? C73 C01F C67 123.3(3) . . ? C73 C01F C69 115.3(4) . . ? C13 C14 C017 123.6(3) . . ? C13 C14 C15 115.7(3) . . ? C15 C14 C017 120.7(3) . . ? C01R C01H H01H 117.0 . . ? C03L C01H H01H 117.0 . . ? C03L C01H C01R 125.9(3) . . ? C88 C89 C90 116.3(3) . . ? C88 C89 C031 122.3(3) . . ? C031 C89 C90 121.4(3) . . ? C90 C91 C84 121.7(3) . . ? C86 C91 C90 118.1(3) . . ? C86 C91 C84 120.1(4) . . ? C83 C84 H84A 109.1 . . ? C83 C84 H84B 109.1 . . ? C91 C84 C83 112.5(3) . . ? C91 C84 H84A 109.1 . . ? C91 C84 H84B 109.1 . . ? H84A C84 H84B 107.8 . . ? C12 C13 C14 124.0(3) . . ? C12 C13 H13 118.0 . . ? C14 C13 H13 118.0 . . ? C100 C99 C101 120.4(3) . . ? C98 C99 C100 116.2(3) . . ? C98 C99 C101 123.0(3) . . ? C034 C01N C02M 117.4(3) . . ? C034 C01N C03A 119.3(4) . . ? C03A C01N C02M 123.3(3) . . ? O0E C43 C42 120.9(3) . . ? O0E C43 C38 119.0(3) . . ? C38 C43 C42 120.0(4) . . ? C82 C81 C131 121.7(3) . . ? C82 C81 C80 117.7(3) . . ? C80 C81 C131 119.5(3) . . ? C62 C61 C031 118.9(3) . . ? C60 C61 C62 118.9(3) . . ? C60 C61 C031 122.0(3) . . ? C01H C01R C017 121.3(3) . . ? C01H C01R C033 115.9(4) . . ? C033 C01R C017 122.7(3) . . ? C61 C62 H62 119.4 . . ? C63 C62 C61 121.1(4) . . ? C63 C62 H62 119.4 . . ? C89 C88 H88 118.2 . . ? C89 C88 C87 123.5(3) . . ? C87 C88 H88 118.2 . . ? C62 C63 C030 120.5(4) . . ? C58 C63 C62 118.3(3) . . ? C58 C63 C030 121.1(3) . . ? C11 C10 C9 120.3(3) . . ? C15 C10 C11 119.6(3) . . ? C15 C10 C9 120.0(3) . . ? C61 C60 O011 118.6(3) . . ? C68 C60 O011 119.7(4) . . ? C68 C60 C61 121.4(3) . . ? C81 C131 H13A 107.4 . . ? C81 C131 H13B 107.4 . . ? H13A C131 H13B 106.9 . . ? C95 C131 C81 119.7(4) . . ? C95 C131 H13A 107.4 . . ? C95 C131 H13B 107.4 . . ? O00I C29 C30 118.9(3) . . ? O00I C29 C28 120.5(3) . . ? C30 C29 C28 120.3(4) . . ? O00R C69 C01F 115.4(3) . . ? O00R C69 C70 123.4(3) . . ? C70 C69 C01F 121.0(3) . . ? C97 C96 H96 118.6 . . ? C97 C96 C95 122.8(4) . . ? C95 C96 H96 118.6 . . ? C19 C16 C12 111.2(4) . . ? C19 C16 C17 105.1(4) . . ? C18 C16 C12 112.1(4) . . ? C18 C16 C19 111.8(4) . . ? C18 C16 C17 107.3(5) . . ? C17 C16 C12 109.0(4) . . ? C96 C97 C98 118.0(3) . . ? C96 C97 C7 122.1(4) . . ? C98 C97 C7 119.9(3) . . ? C63 C58 H58 118.9 . . ? C63 C58 C68 122.1(3) . . ? C68 C58 H58 118.9 . . ? O00M C100 C99 117.0(3) . . ? O00M C100 C95 120.9(3) . . ? C95 C100 C99 122.0(3) . . ? C43 C42 C038 117.3(4) . . ? C41 C42 C43 119.5(3) . . ? C41 C42 C038 122.9(3) . . ? C43 C38 C03C 120.5(4) . . ? C39 C38 C43 118.3(4) . . ? C39 C38 C03C 120.4(3) . . ? O00Y C15 C14 118.6(3) . . ? C10 C15 O00Y 119.7(3) . . ? C10 C15 C14 121.6(3) . . ? C69 C70 C03C 119.0(3) . . ? C71 C70 C69 118.8(4) . . ? C71 C70 C03C 122.1(4) . . ? C37 C33 C32 123.4(3) . . ? C37 C33 C8 117.2(3) . . ? C8 C33 C32 119.0(3) . . ? C38 C39 H39 118.5 . . ? C38 C39 C40 123.0(4) . . ? C40 C39 H39 118.5 . . ? C60 C68 C67 122.4(3) . . ? C60 C68 C58 117.9(4) . . ? C58 C68 C67 119.2(3) . . ? C33 C32 H32A 106.9 . . ? C33 C32 H32B 106.9 . . ? H32A C32 H32B 106.7 . . ? C28 C32 C33 121.6(4) . . ? C28 C32 H32A 106.9 . . ? C28 C32 H32B 106.9 . . ? O00S C37 C36 117.5(3) . . ? O00S C37 C33 119.8(3) . . ? C33 C37 C36 122.6(3) . . ? C99 C101 H10A 108.2 . . ? C99 C101 H10B 108.2 . . ? H10A C101 H10B 107.4 . . ? C102 C101 C99 116.3(4) . . ? C102 C101 H10A 108.2 . . ? C102 C101 H10B 108.2 . . ? C91 C86 H86 117.9 . . ? C91 C86 C87 124.1(4) . . ? C87 C86 H86 117.9 . . ? C96 C95 C131 119.3(3) . . ? C100 C95 C131 122.0(3) . . ? C100 C95 C96 117.8(3) . . ? C29 C30 C02N 119.3(4) . . ? C31 C30 C29 119.9(4) . . ? C31 C30 C02N 120.8(4) . . ? C99 C98 H98 118.4 . . ? C97 C98 C99 123.2(3) . . ? C97 C98 H98 118.4 . . ? C03B C02J C03I 117.9(4) . . ? C03B C02J C112 122.1(3) . . ? C03I C02J C112 119.7(4) . . ? C81 C80 H80 118.6 . . ? C81 C80 C79 122.9(3) . . ? C79 C80 H80 118.6 . . ? C97 C7 C135 105.3(3) . . ? C6 C7 C97 115.0(4) . . ? C6 C7 C59 110.7(4) . . ? C6 C7 C135 109.8(3) . . ? C59 C7 C97 107.8(3) . . ? C59 C7 C135 107.9(4) . . ? C01N C02M H02A 108.8 . . ? C01N C02M H02B 108.8 . . ? H02A C02M H02B 107.7 . . ? C103 C02M C01N 113.7(3) . . ? C103 C02M H02A 108.8 . . ? C103 C02M H02B 108.8 . . ? C30 C02N H02C 108.8 . . ? C30 C02N H02D 108.8 . . ? H02C C02N H02D 107.7 . . ? C032 C02N C30 113.8(4) . . ? C032 C02N H02C 108.8 . . ? C032 C02N H02D 108.8 . . ? C80 C79 C117 122.1(3) . . ? C78 C79 C80 116.6(3) . . ? C78 C79 C117 121.2(3) . . ? O00N C118 C113 115.0(4) . . ? C032 C118 O00N 119.0(3) . . ? C032 C118 C113 126.0(4) . . ? C36 C35 H35 118.3 . . ? C34 C35 C36 123.3(4) . . ? C34 C35 H35 118.3 . . ? C105 C103 C02M 118.6(4) . . ? C104 C103 C02M 123.9(3) . . ? C104 C103 C105 117.0(3) . . ? C01F C73 H73 117.0 . . ? C72 C73 C01F 126.0(4) . . ? C72 C73 H73 117.0 . . ? C88 C87 C75 120.8(4) . . ? C86 C87 C88 116.8(4) . . ? C86 C87 C75 122.3(4) . . ? C107 C102 C101 122.3(3) . . ? C104 C102 C101 123.4(3) . . ? C104 C102 C107 114.1(4) . . ? C118 C113 C112 125.4(3) . . ? C118 C113 C114 114.4(4) . . ? C114 C113 C112 120.2(3) . . ? C36 C9 C10 114.6(3) . . ? C36 C9 H9A 108.6 . . ? C36 C9 H9B 108.6 . . ? C10 C9 H9A 108.6 . . ? C10 C9 H9B 108.6 . . ? H9A C9 H9B 107.6 . . ? C03A C02X C038 123.3(3) . . ? C03A C02X C03K 117.7(3) . . ? C03K C02X C038 119.0(4) . . ? C42 C41 H41 118.5 . . ? C42 C41 C40 123.0(4) . . ? C40 C41 H41 118.5 . . ? H02E C02Z H02F 107.2 . . ? C04B C02Z H02E 107.9 . . ? C04B C02Z H02F 107.9 . . ? C04C C02Z H02E 107.9 . . ? C04C C02Z H02F 107.9 . . ? C04C C02Z C04B 117.8(4) . . ? C65 C030 C63 112.9(4) . . ? C65 C030 C137 104.4(4) . . ? C64 C030 C63 112.4(3) . . ? C64 C030 C65 111.3(5) . . ? C64 C030 C137 107.6(5) . . ? C137 C030 C63 107.7(4) . . ? C89 C031 C61 114.2(3) . . ? C89 C031 H03A 108.7 . . ? C89 C031 H03B 108.7 . . ? C61 C031 H03A 108.7 . . ? C61 C031 H03B 108.7 . . ? H03A C031 H03B 107.6 . . ? C118 C032 C02N 124.7(3) . . ? C118 C032 C116 117.3(4) . . ? C116 C032 C02N 117.9(4) . . ? O00L C033 C01R 116.9(3) . . ? C03W C033 O00L 119.7(3) . . ? C03W C033 C01R 123.4(3) . . ? C01N C034 H034 119.6 . . ? C01N C034 C03Z 120.9(3) . . ? C03Z C034 H034 119.5 . . ? C70 C71 H71 118.0 . . ? C70 C71 C72 124.1(4) . . ? C72 C71 H71 118.0 . . ? C29 C28 C32 121.6(4) . . ? C27 C28 C29 119.4(4) . . ? C27 C28 C32 118.3(4) . . ? C83 C78 C79 122.7(3) . . ? C83 C78 H78 118.7 . . ? C79 C78 H78 118.7 . . ? C42 C038 C02X 112.7(3) . . ? C42 C038 H03C 109.1 . . ? C42 C038 H03D 109.1 . . ? C02X C038 H03C 109.1 . . ? C02X C038 H03D 109.1 . . ? H03C C038 H03D 107.8 . . ? C73 C72 C71 114.2(4) . . ? C73 C72 C74 124.3(4) . . ? C71 C72 C74 121.1(4) . . ? C01N C03A O00O 115.5(3) . . ? C02X C03A O00O 122.8(3) . . ? C02X C03A C01N 121.6(3) . . ? C02J C03B O015 116.1(4) . . ? C04C C03B O015 121.6(4) . . ? C04C C03B C02J 122.2(3) . . ? C38 C03C H03E 107.0 . . ? C38 C03C H03F 107.0 . . ? C70 C03C C38 121.1(4) . . ? C70 C03C H03E 107.0 . . ? C70 C03C H03F 107.0 . . ? H03E C03C H03F 106.8 . . ? C102 C107 H107 117.6 . . ? C106 C107 C102 124.8(4) . . ? C106 C107 H107 117.6 . . ? C35 C34 C8 118.4(3) . . ? C35 C34 C3 121.5(4) . . ? C8 C34 C3 120.0(4) . . ? C103 C105 H105 119.7 . . ? C106 C105 C103 120.6(4) . . ? C106 C105 H105 119.7 . . ? C30 C31 H31 118.8 . . ? C30 C31 C26 122.4(4) . . ? C26 C31 H31 118.8 . . ? C02J C03I H03I 119.5 . . ? C03O C03I C02J 120.9(4) . . ? C03O C03I H03I 119.5 . . ? C047 C03J C03L 108.1(4) . . ? C047 C03J C04J 109.7(4) . . ? C047 C03J C058 111.6(5) . . ? C04J C03J C03L 109.8(4) . . ? C04J C03J C058 106.5(4) . . ? C058 C03J C03L 111.1(3) . . ? C02X C03K H03K 117.9 . . ? C02X C03K C03Z 124.1(5) . . ? C03Z C03K H03K 117.9 . . ? C01H C03L C03J 126.5(4) . . ? C01H C03L C044 116.4(4) . . ? C044 C03L C03J 117.1(4) . . ? O00Q C03N C04B 114.2(4) . . ? C04D C03N O00Q 120.9(3) . . ? C04D C03N C04B 124.9(3) . . ? C03I C03O C03U 120.6(4) . . ? C03I C03O C126 119.9(3) . . ? C126 C03O C03U 118.9(4) . . ? C33 C8 H8 119.2 . . ? C34 C8 C33 121.5(4) . . ? C34 C8 H8 119.2 . . ? C31 C26 C27 117.7(4) . . ? C31 C26 C23 122.2(4) . . ? C27 C26 C23 120.0(4) . . ? C107 C106 C105 118.5(3) . . ? C107 C106 C108 123.5(4) . . ? C105 C106 C108 117.9(4) . . ? O00Z C104 C102 117.2(4) . . ? C103 C104 O00Z 118.1(3) . . ? C103 C104 C102 124.7(3) . . ? C114 C115 C116 120.0(4) . . ? C114 C115 C119 121.9(4) . . ? C116 C115 C119 118.2(4) . . ? C03O C03U C123 102.6(4) . . ? C124 C03U C03O 113.9(4) . . ? C124 C03U C123 97.3(6) . . ? C124 C03U C125 124.3(5) . . ? C125 C03U C03O 116.1(5) . . ? C125 C03U C123 94.4(4) . . ? C39 C40 C140 122.1(4) . . ? C41 C40 C39 115.6(4) . . ? C41 C40 C140 121.9(4) . . ? C033 C03W C041 125.9(4) . . ? C033 C03W C044 115.7(4) . . ? C044 C03W C041 118.4(4) . . ? C28 C27 C26 119.8(4) . . ? C28 C27 H27 120.1 . . ? C26 C27 H27 120.1 . . ? C034 C03Z C03K 116.4(4) . . ? C034 C03Z C22 123.1(4) . . ? C03K C03Z C22 120.5(5) . . ? C85 C117 C79 112.1(4) . . ? C85 C117 C94 108.1(5) . . ? C94 C117 C79 110.9(4) . . ? C93 C117 C79 106.6(5) . . ? C93 C117 C85 110.2(4) . . ? C93 C117 C94 108.9(5) . . ? C03W C041 H04A 108.6 . . ? C03W C041 H04B 108.6 . . ? C03W C041 C55 114.5(4) . . ? H04A C041 H04B 107.6 . . ? C55 C041 H04A 108.6 . . ? C55 C041 H04B 108.6 . . ? C87 C75 C76 107.1(4) . . ? C77 C75 C87 115.9(4) . . ? C77 C75 C76 108.6(3) . . ? C92 C75 C87 106.8(3) . . ? C92 C75 C77 107.8(5) . . ? C92 C75 C76 110.7(5) . . ? C7 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? C7 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C03L C044 C03W 122.6(4) . . ? C03L C044 H044 118.7 . . ? C03W C044 H044 118.7 . . ? O00U C54 C53 121.0(4) . . ? O00U C54 C55 123.0(4) . . ? C55 C54 C53 115.7(5) . . ? C75 C77 H77A 109.5 . . ? C75 C77 H77B 109.5 . . ? C75 C77 H77C 109.5 . . ? H77A C77 H77B 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C03J C047 H04C 109.5 . . ? C03J C047 H04D 109.5 . . ? C03J C047 H04E 109.5 . . ? H04C C047 H04D 109.5 . . ? H04C C047 H04E 109.5 . . ? H04D C047 H04E 109.5 . . ? C7 C59 H59A 109.5 . . ? C7 C59 H59B 109.5 . . ? C7 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C03N C04B C02Z 122.2(3) . . ? C111 C04B C02Z 123.9(4) . . ? C111 C04B C03N 113.1(4) . . ? C03B C04C C02Z 121.3(3) . . ? C03B C04C C126 117.6(4) . . ? C126 C04C C02Z 121.0(4) . . ? C03N C04D C139 121.2(4) . . ? C03N C04D C04V 122.3(3) . . ? C139 C04D C04V 115.7(5) . . ? C02J C112 H11A 108.7 . . ? C02J C112 H11B 108.7 . . ? C113 C112 C02J 114.4(4) . . ? C113 C112 H11A 108.7 . . ? C113 C112 H11B 108.7 . . ? H11A C112 H11B 107.6 . . ? C54 C53 C04V 118.2(4) . . ? C52 C53 C54 118.0(4) . . ? C52 C53 C04V 123.6(4) . . ? C7 C135 H13C 109.5 . . ? C7 C135 H13D 109.5 . . ? C7 C135 H13E 109.5 . . ? H13C C135 H13D 109.5 . . ? H13C C135 H13E 109.5 . . ? H13D C135 H13E 109.5 . . ? C113 C114 H114 118.3 . . ? C115 C114 C113 123.3(4) . . ? C115 C114 H114 118.3 . . ? C032 C116 H116 120.5 . . ? C115 C116 C032 119.0(4) . . ? C115 C116 H116 120.5 . . ? C03J C04J H04F 109.5 . . ? C03J C04J H04G 109.5 . . ? C03J C04J H04H 109.5 . . ? H04F C04J H04G 109.5 . . ? H04F C04J H04H 109.5 . . ? H04G C04J H04H 109.5 . . ? C03O C126 H126 119.5 . . ? C04C C126 C03O 121.1(4) . . ? C04C C126 H126 119.5 . . ? C030 C65 H65A 109.5 . . ? C030 C65 H65B 109.5 . . ? C030 C65 H65C 109.5 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C54 C55 C041 113.8(4) . . ? C56 C55 C041 125.9(4) . . ? C56 C55 C54 120.2(4) . . ? C21 C22 C03Z 114.7(5) . . ? C21 C22 C20 111.8(4) . . ? C21 C22 C138 101.5(5) . . ? C20 C22 C03Z 110.1(5) . . ? C138 C22 C03Z 111.6(4) . . ? C138 C22 C20 106.7(6) . . ? C40 C140 C46 112.2(5) . . ? C44 C140 C40 109.4(6) . . ? C44 C140 C45 112.1(6) . . ? C44 C140 C46 106.8(5) . . ? C45 C140 C40 116.6(5) . . ? C45 C140 C46 99.1(6) . . ? C04D C139 H139 121.4 . . ? C04D C139 C57 117.3(5) . . ? C57 C139 H139 121.4 . . ? C030 C64 H64A 109.5 . . ? C030 C64 H64B 109.5 . . ? C030 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C75 C92 H92A 109.5 . . ? C75 C92 H92B 109.5 . . ? C75 C92 H92C 109.5 . . ? H92A C92 H92B 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C04D C04V C53 126.5(5) . . ? C04D C04V H04I 105.7 . . ? C04D C04V H04J 105.7 . . ? C53 C04V H04I 105.7 . . ? C53 C04V H04J 105.7 . . ? H04I C04V H04J 106.1 . . ? C106 C108 C132 112.1(4) . . ? C109 C108 C106 111.0(5) . . ? C109 C108 C110 112.3(5) . . ? C109 C108 C132 111.9(6) . . ? C110 C108 C106 112.0(5) . . ? C110 C108 C132 96.9(5) . . ? C72 C74 C5 109.4(4) . . ? C134 C74 C72 116.4(4) . . ? C134 C74 C5 110.1(5) . . ? C134 C74 C66 106.5(5) . . ? C66 C74 C72 109.2(4) . . ? C66 C74 C5 104.5(4) . . ? C108 C109 H10C 109.5 . . ? C108 C109 H10D 109.5 . . ? C108 C109 H10E 109.5 . . ? H10C C109 H10D 109.5 . . ? H10C C109 H10E 109.5 . . ? H10D C109 H10E 109.5 . . ? C117 C85 H85A 109.5 . . ? C117 C85 H85B 109.5 . . ? C117 C85 H85C 109.5 . . ? H85A C85 H85B 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C4 C3 C34 113.3(4) . . ? C4 C3 C2 100.6(5) . . ? C1 C3 C34 108.2(4) . . ? C1 C3 C4 116.2(5) . . ? C1 C3 C2 112.1(5) . . ? C2 C3 C34 106.0(5) . . ? C117 C94 H94A 109.5 . . ? C117 C94 H94B 109.5 . . ? C117 C94 H94C 109.5 . . ? H94A C94 H94B 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C56 C51 C50 117.8(4) . . ? C56 C51 C52 115.5(5) . . ? C52 C51 C50 126.6(4) . . ? C75 C76 H76A 109.5 . . ? C75 C76 H76B 109.5 . . ? C75 C76 H76C 109.5 . . ? H76A C76 H76B 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C26 C23 C24 117.3(4) . . ? C26 C23 C136 112.7(4) . . ? C136 C23 C24 99.7(5) . . ? C25 C23 C26 112.3(6) . . ? C25 C23 C24 114.5(5) . . ? C25 C23 C136 97.9(5) . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C74 C134 H13F 109.5 . . ? C74 C134 H13G 109.5 . . ? C74 C134 H13H 109.5 . . ? H13F C134 H13G 109.5 . . ? H13F C134 H13H 109.5 . . ? H13G C134 H13H 109.5 . . ? C03J C058 H05A 109.5 . . ? C03J C058 H05B 109.5 . . ? C03J C058 H05C 109.5 . . ? H05A C058 H05B 109.5 . . ? H05A C058 H05C 109.5 . . ? H05B C058 H05C 109.5 . . ? C49 C50 C51 107.1(4) . . ? C48 C50 C51 104.6(5) . . ? C48 C50 C49 114.4(5) . . ? C47 C50 C51 106.7(5) . . ? C47 C50 C49 108.7(5) . . ? C47 C50 C48 114.8(5) . . ? C55 C56 C51 123.8(4) . . ? C55 C56 H56 118.1 . . ? C51 C56 H56 118.1 . . ? C140 C44 H44A 109.5 . . ? C140 C44 H44B 109.5 . . ? C140 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C108 C110 H11C 109.5 . . ? C108 C110 H11D 109.5 . . ? C108 C110 H11E 109.5 . . ? H11C C110 H11D 109.5 . . ? H11C C110 H11E 109.5 . . ? H11D C110 H11E 109.5 . . ? C53 C52 C51 126.3(4) . . ? C53 C52 H52 116.8 . . ? C51 C52 H52 116.8 . . ? C22 C21 H21A 109.5 . . ? C22 C21 H21B 109.5 . . ? C22 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? H12A C121 H12B 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? C119 C121 H12A 109.5 . . ? C119 C121 H12B 109.5 . . ? C119 C121 H12C 109.5 . . ? C04B C111 H111 117.8 . . ? C57 C111 C04B 124.4(4) . . ? C57 C111 H111 117.8 . . ? C22 C20 H20A 109.5 . . ? C22 C20 H20B 109.5 . . ? C22 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? H12D C120 H12E 109.5 . . ? H12D C120 H12F 109.5 . . ? H12E C120 H12F 109.4 . . ? C119 C120 H12D 108.1 . . ? C119 C120 H12E 109.0 . . ? C119 C120 H12F 111.4 . . ? C115 C119 C122 107.8(5) . . ? C121 C119 C115 113.0(4) . . ? C121 C119 C122 103.6(4) . . ? C120 C119 C115 107.9(4) . . ? C120 C119 C121 108.5(6) . . ? C120 C119 C122 116.3(6) . . ? C117 C93 H93A 109.5 . . ? C117 C93 H93B 109.5 . . ? C117 C93 H93C 109.5 . . ? H93A C93 H93B 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C50 C49 H49A 109.5 . . ? C50 C49 H49B 109.5 . . ? C50 C49 H49C 109.5 . . ? H49A C49 H49B 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C3 C1 H1A 109.5 . . ? C3 C1 H1B 109.5 . . ? C3 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C030 C137 H13I 109.5 . . ? C030 C137 H13J 109.5 . . ? C030 C137 H13K 109.5 . . ? H13I C137 H13J 109.5 . . ? H13I C137 H13K 109.5 . . ? H13J C137 H13K 109.5 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C03U C124 H12G 109.5 . . ? C03U C124 H12H 109.5 . . ? C03U C124 H12I 109.5 . . ? H12G C124 H12H 109.5 . . ? H12G C124 H12I 109.5 . . ? H12H C124 H12I 109.5 . . ? C139 C57 C128 121.4(5) . . ? C111 C57 C139 118.9(4) . . ? C111 C57 C128 119.6(4) . . ? C3 C2 H2A 109.5 . . ? C3 C2 H2B 109.5 . . ? C3 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C03U C123 H12J 109.5 . . ? C03U C123 H12K 109.5 . . ? C03U C123 H12L 109.5 . . ? H12J C123 H12K 109.5 . . ? H12J C123 H12L 109.5 . . ? H12K C123 H12L 109.5 . . ? C03U C125 H12M 109.5 . . ? C03U C125 H12N 109.5 . . ? C03U C125 H12O 109.5 . . ? H12M C125 H12N 109.5 . . ? H12M C125 H12O 109.5 . . ? H12N C125 H12O 109.5 . . ? H13L C130 H13M 109.5 . . ? H13L C130 H13N 109.4 . . ? H13M C130 H13N 109.5 . . ? C128 C130 H13L 91.3 . . ? C128 C130 H13M 124.0 . . ? C128 C130 H13N 111.1 . . ? C23 C136 H13O 109.5 . . ? C23 C136 H13P 109.5 . . ? C23 C136 H13Q 109.5 . . ? H13O C136 H13P 109.5 . . ? H13O C136 H13Q 109.5 . . ? H13P C136 H13Q 109.5 . . ? C140 C45 H45A 109.5 . . ? C140 C45 H45B 109.5 . . ? C140 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C108 C132 H13R 105.0 . . ? C108 C132 H13S 114.3 . . ? C108 C132 H13T 109.0 . . ? H13R C132 H13S 109.5 . . ? H13R C132 H13T 109.5 . . ? H13S C132 H13T 109.4 . . ? C119 C122 H12P 104.3 . . ? C119 C122 H12Q 110.9 . . ? C119 C122 H12R 113.2 . . ? H12P C122 H12Q 109.5 . . ? H12P C122 H12R 109.4 . . ? H12Q C122 H12R 109.4 . . ? C130 C128 C57 99.4(3) . . ? C130 C128 C127 111.3(4) . . ? C127 C128 C57 115.7(5) . . ? C129 C128 C57 113.0(4) . . ? C129 C128 C130 108.1(6) . . ? C129 C128 C127 108.8(6) . . ? C140 C46 H46A 110.3 . . ? C140 C46 H46B 110.4 . . ? C140 C46 H46C 107.8 . . ? H46A C46 H46B 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C50 C48 H48A 108.6 . . ? C50 C48 H48B 109.8 . . ? C50 C48 H48C 110.0 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.4 . . ? H48B C48 H48C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C74 C5 H5A 109.5 . . ? C74 C5 H5B 109.5 . . ? C74 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C22 C138 H13U 109.5 . . ? C22 C138 H13V 109.5 . . ? C22 C138 H13W 109.5 . . ? H13U C138 H13V 109.5 . . ? H13U C138 H13W 109.5 . . ? H13V C138 H13W 109.5 . . ? C128 C127 H12S 109.5 . . ? C128 C127 H12T 109.5 . . ? C128 C127 H12U 109.5 . . ? H12S C127 H12T 109.5 . . ? H12S C127 H12U 109.5 . . ? H12T C127 H12U 109.5 . . ? C74 C66 H66A 109.5 . . ? C74 C66 H66B 109.5 . . ? C74 C66 H66C 109.5 . . ? H66A C66 H66B 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C128 C129 H12V 112.3 . . ? C128 C129 H12W 121.4 . . ? C128 C129 H12X 93.3 . . ? H12V C129 H12W 109.5 . . ? H12V C129 H12X 109.4 . . ? H12W C129 H12X 109.5 . . ? C50 C47 H47A 109.5 . . ? C50 C47 H47B 109.5 . . ? C50 C47 H47C 109.5 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? Ti7 O6 Ti6 88.3(3) . . ? Ti2 O7 Ti3 83.41(18) . . ? H8A O8 H8B 109.5 . . ? H9C O9 H9D 109.4 . . ? H11F O11 H11G 104.5 . . ? H10F O10 H10G 104.4 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti5 Ti6 O00Z C104 113.0(4) . . . . ? Ti5 O0C C014 O0A 178.1(2) . . . . ? Ti5 O0C C014 C016 -0.1(3) . . . . ? Ti5 O0E C43 C42 -96.1(4) . . . . ? Ti5 O0E C43 C38 80.8(4) . . . . ? Ti5 O0G C016 O0D -176.5(2) . . . . ? Ti5 O0G C016 C014 4.2(3) . . . . ? Ti5 O00O C03A C01N -105.8(3) . . . . ? Ti5 O00O C03A C02X 70.5(4) . . . . ? Ti5 O00R C69 C01F -117.2(3) . . . . ? Ti5 O00R C69 C70 69.1(5) . . . . ? Ti8 Ti7 O011 C60 114.7(4) . . . . ? Ti8 O09 C00X O09 176.78(13) . . . 2_656 ? Ti8 O09 C00X C133 -3.22(13) . . . . ? Ti8 O1 C133 O1 -173.29(13) 2_656 . . 2_656 ? Ti8 O1 C133 C00X 6.71(13) 2_656 . . . ? Ti8 O0F C90 C89 -102.7(3) . . . . ? Ti8 O0F C90 C91 77.5(4) . . . . ? Ti8 O00J C82 C83 -98.9(4) . . . . ? Ti8 O00J C82 C81 78.2(4) . . . . ? Ti8 O00M C100 C99 -115.9(3) . . . . ? Ti8 O00M C100 C95 65.1(5) . . . . ? Ti1 Ti2 O015 C03B 119.5(4) . . . . ? Ti1 O0H C012 O0H 174.18(14) . . . 2_656 ? Ti1 O0H C012 C013 -5.82(14) . . . . ? Ti1 O00I C29 C30 -96.9(4) . . . . ? Ti1 O00I C29 C28 77.3(4) . . . . ? Ti1 O00K C013 O00K -175.53(14) 2_656 . . 2_656 ? Ti1 O00K C013 C012 4.47(14) 2_656 . . . ? Ti1 O00N C118 C113 -102.7(3) . . . . ? Ti1 O00N C118 C032 78.2(4) . . . . ? Ti1 O00S C37 C36 -114.0(4) . . . . ? Ti1 O00S C37 C33 68.9(5) . . . . ? Ti4 Ti3 O00Y C15 111.8(4) . . . . ? Ti4 O0A C014 O0C 179.8(2) . . . . ? Ti4 O0A C014 C016 -2.0(3) . . . . ? Ti4 O0D C016 O0G -176.3(2) . . . . ? Ti4 O0D C016 C014 3.0(3) . . . . ? Ti4 O00L C033 C01R -105.7(3) . . . . ? Ti4 O00L C033 C03W 76.1(4) . . . . ? Ti4 O00Q C03N C04B -115.9(4) . . . . ? Ti4 O00Q C03N C04D 67.2(6) . . . . ? Ti4 O00U C54 C53 77.8(4) . . . . ? Ti4 O00U C54 C55 -96.5(5) . . . . ? Ti7 Ti8 O00J C82 119.8(2) . . . . ? Ti7 Ti8 O00M C100 92.0(3) . . . . ? Ti7 Ti8 O00T Ti6 133.1(3) . . . . ? Ti7 Ti6 O00Z C104 -168.2(3) . . . . ? Ti7 O0F C90 C89 82.3(4) . . . . ? Ti7 O0F C90 C91 -97.5(3) . . . . ? Ti7 O011 C60 C61 -81.3(5) . . . . ? Ti7 O011 C60 C68 104.0(5) . . . . ? Ti6 Ti5 O0E C43 117.7(3) . . . . ? Ti6 Ti5 O00P Ti7 141.0(4) . . . . ? Ti6 Ti5 O00R C69 92.9(3) . . . . ? Ti6 Ti7 O011 C60 -168.7(3) . . . . ? Ti6 O00O C03A C01N 84.1(4) . . . . ? Ti6 O00O C03A C02X -99.5(4) . . . . ? Ti6 O00Z C104 C103 -75.7(5) . . . . ? Ti6 O00Z C104 C102 105.8(5) . . . . ? Ti2 Ti1 O00I C29 122.5(3) . . . . ? Ti2 Ti1 O00S C37 86.0(4) . . . . ? Ti2 Ti1 O00V Ti3 135.9(3) . . . . ? Ti2 Ti3 O00Y C15 -170.3(4) . . . . ? Ti2 O00N C118 C113 81.2(4) . . . . ? Ti2 O00N C118 C032 -97.9(4) . . . . ? Ti2 O015 C03B C02J -84.0(6) . . . . ? Ti2 O015 C03B C04C 99.3(5) . . . . ? Ti3 Ti4 O00Q C03N 91.0(4) . . . . ? Ti3 Ti4 O00U C54 121.2(3) . . . . ? Ti3 Ti4 O00W Ti2 136.5(4) . . . . ? Ti3 Ti2 O015 C03B -164.9(4) . . . . ? Ti3 O00L C033 C01R 79.9(4) . . . . ? Ti3 O00L C033 C03W -98.4(4) . . . . ? Ti3 O00Y C15 C14 -78.1(5) . . . . ? Ti3 O00Y C15 C10 105.4(5) . . . . ? O09 Ti8 O00J C82 0.5(3) . . . . ? O09 Ti8 O00M C100 -110.0(3) . . . . ? O09 Ti8 O00T Ti7 34.5(3) . . . . ? O09 Ti8 O00T Ti6 167.61(18) . . . . ? O09 C00X C133 O1 -2.41(13) 2_656 . . . ? O09 C00X C133 O1 177.59(13) 2_656 . . 2_656 ? O09 C00X C133 O1 -2.41(13) . . . 2_656 ? O09 C00X C133 O1 177.59(13) . . . . ? O0A Ti4 O00Q C03N -111.5(4) . . . . ? O0A Ti4 O00U C54 1.5(3) . . . . ? O0A Ti4 O00W Ti2 167.2(2) . . . . ? O0A Ti4 O00W Ti3 30.7(4) . . . . ? O0A C014 C016 O0D -0.7(3) . . . . ? O0A C014 C016 O0G 178.6(2) . . . . ? O1 Ti8 O00J C82 -8.9(5) 2_656 . . . ? O1 Ti8 O00M C100 174.4(3) 2_656 . . . ? O1 Ti8 O00T Ti7 88.33(12) 2_656 . . . ? O1 Ti8 O00T Ti6 -138.5(3) 2_656 . . . ? O0C Ti5 O0E C43 -1.7(3) . . . . ? O0C Ti5 O00P Ti7 171.83(19) . . . . ? O0C Ti5 O00P Ti6 30.8(3) . . . . ? O0C Ti5 O00R C69 -111.8(3) . . . . ? O0C C014 C016 O0D 177.8(2) . . . . ? O0C C014 C016 O0G -2.8(3) . . . . ? O0D Ti4 O00Q C03N 171.7(4) . . . . ? O0D Ti4 O00U C54 -8.2(6) . . . . ? O0D Ti4 O00W Ti2 -136.8(3) . . . . ? O0D Ti4 O00W Ti3 86.71(12) . . . . ? O0E Ti5 O00P Ti7 48.1(3) . . . . ? O0E Ti5 O00P Ti6 -92.97(12) . . . . ? O0E Ti5 O00R C69 -22.4(3) . . . . ? O0E C43 C42 C41 179.5(3) . . . . ? O0E C43 C42 C038 4.7(5) . . . . ? O0E C43 C38 C39 179.6(3) . . . . ? O0E C43 C38 C03C -10.8(5) . . . . ? O0F Ti8 O00J C82 84.1(3) . . . . ? O0F Ti8 O00T Ti7 -2.71(11) . . . . ? O0F Ti8 O00T Ti6 130.4(3) . . . . ? O0F Ti7 O011 C60 75.8(4) . . . . ? O0F C90 C89 C88 -177.2(3) . . . . ? O0F C90 C89 C031 0.4(5) . . . . ? O0F C90 C91 C84 -1.8(5) . . . . ? O0F C90 C91 C86 -180.0(3) . . . . ? O0G Ti5 O0E C43 -12.4(5) . . . . ? O0G Ti5 O00P Ti7 -134.0(3) . . . . ? O0G Ti5 O00P Ti6 84.93(11) . . . . ? O0G Ti5 O00R C69 171.3(3) . . . . ? O0H Ti1 O00I C29 1.8(3) . . . . ? O0H Ti1 O00S C37 -116.2(3) . . . . ? O0H Ti1 O00V Ti2 36.7(3) . . . . ? O0H Ti1 O00V Ti3 172.65(19) . . . . ? O0H C012 C013 O00K -179.12(13) 2_656 . . 2_656 ? O0H C012 C013 O00K -179.11(13) . . . . ? O0H C012 C013 O00K 0.89(13) 2_656 . . . ? O0H C012 C013 O00K 0.88(13) . . . 2_656 ? O00I Ti1 O00S C37 -25.8(3) . . . . ? O00I Ti1 O00V Ti2 -87.82(12) . . . . ? O00I Ti1 O00V Ti3 48.1(3) . . . . ? O00I C29 C30 C02N 3.8(6) . . . . ? O00I C29 C30 C31 -177.2(4) . . . . ? O00I C29 C28 C32 -10.2(6) . . . . ? O00I C29 C28 C27 179.7(4) . . . . ? O00J Ti8 O00M C100 -21.2(3) . . . . ? O00J Ti8 O00T Ti7 -88.93(12) . . . . ? O00J Ti8 O00T Ti6 44.2(3) . . . . ? O00J C82 C83 C84 6.1(6) . . . . ? O00J C82 C83 C78 179.5(4) . . . . ? O00J C82 C81 C131 -12.3(6) . . . . ? O00J C82 C81 C80 -180.0(4) . . . . ? O00K Ti1 O00I C29 -3.0(6) 2_656 . . . ? O00K Ti1 O00S C37 167.6(3) 2_656 . . . ? O00K Ti1 O00V Ti2 88.79(12) 2_656 . . . ? O00K Ti1 O00V Ti3 -135.3(3) 2_656 . . . ? O00L Ti4 O00U C54 84.9(3) . . . . ? O00L Ti4 O00W Ti2 133.3(3) . . . . ? O00L Ti4 O00W Ti3 -3.17(12) . . . . ? O00L Ti3 O00Y C15 72.8(4) . . . . ? O00L C033 C03W C041 -3.1(6) . . . . ? O00L C033 C03W C044 177.9(3) . . . . ? O00M Ti8 O00J C82 -93.5(3) . . . . ? O00M Ti8 O00T Ti7 173.83(12) . . . . ? O00M Ti8 O00T Ti6 -53.0(3) . . . . ? O00M C100 C95 C131 10.7(6) . . . . ? O00M C100 C95 C96 179.2(3) . . . . ? O00N Ti1 O00I C29 86.0(3) . . . . ? O00N Ti1 O00V Ti2 -1.74(11) . . . . ? O00N Ti1 O00V Ti3 134.2(3) . . . . ? O00N Ti2 O015 C03B 80.6(4) . . . . ? O00N C118 C113 C112 -1.6(6) . . . . ? O00N C118 C113 C114 179.4(3) . . . . ? O00N C118 C032 C02N -1.2(6) . . . . ? O00N C118 C032 C116 -179.0(3) . . . . ? O00O Ti5 O0E C43 81.3(3) . . . . ? O00O Ti5 O00P Ti7 136.0(3) . . . . ? O00O Ti5 O00P Ti6 -5.02(11) . . . . ? O00O Ti6 O00Z C104 74.0(4) . . . . ? O00P Ti5 O0E C43 158.7(3) . . . . ? O00P Ti5 O00R C69 83.2(3) . . . . ? O00P Ti7 O011 C60 -133.0(4) . . . . ? O00P Ti6 O00Z C104 147.9(4) . . . . ? O00Q Ti4 O00U C54 -93.2(3) . . . . ? O00Q Ti4 O00W Ti2 -51.4(3) . . . . ? O00Q Ti4 O00W Ti3 172.11(13) . . . . ? O00Q C03N C04B C02Z -7.2(6) . . . . ? O00Q C03N C04B C111 -177.2(3) . . . . ? O00Q C03N C04D C139 176.6(4) . . . . ? O00Q C03N C04D C04V 7.2(7) . . . . ? O00R Ti5 O0E C43 -95.9(3) . . . . ? O00R Ti5 O00P Ti7 -47.9(3) . . . . ? O00R Ti5 O00P Ti6 171.03(11) . . . . ? O00R C69 C70 C71 -178.0(4) . . . . ? O00R C69 C70 C03C 6.2(6) . . . . ? O00S Ti1 O00I C29 -91.5(3) . . . . ? O00S Ti1 O00V Ti2 174.18(12) . . . . ? O00S Ti1 O00V Ti3 -49.9(3) . . . . ? O00T Ti8 O00J C82 160.9(2) . . . . ? O00T Ti8 O00M C100 85.2(3) . . . . ? O00T Ti7 O011 C60 149.3(4) . . . . ? O00T Ti6 O00Z C104 -134.2(4) . . . . ? O00U Ti4 O00Q C03N -22.1(4) . . . . ? O00U Ti4 O00W Ti2 45.5(3) . . . . ? O00U Ti4 O00W Ti3 -91.02(13) . . . . ? O00U C54 C53 C04V -7.6(6) . . . . ? O00U C54 C53 C52 178.3(4) . . . . ? O00U C54 C55 C041 3.1(6) . . . . ? O00U C54 C55 C56 -179.9(4) . . . . ? O00V Ti1 O00I C29 162.2(3) . . . . ? O00V Ti1 O00S C37 79.8(3) . . . . ? O00V Ti2 O015 C03B 153.7(4) . . . . ? O00V Ti3 O00Y C15 -135.9(4) . . . . ? O00W Ti4 O00Q C03N 82.6(4) . . . . ? O00W Ti4 O00U C54 162.2(3) . . . . ? O00W Ti2 O015 C03B -127.7(4) . . . . ? O00W Ti3 O00Y C15 146.6(4) . . . . ? O011 C60 C68 C67 -0.3(6) . . . . ? O011 C60 C68 C58 170.9(4) . . . . ? O015 C03B C04C C02Z -2.4(7) . . . . ? O015 C03B C04C C126 175.8(4) . . . . ? C017 C14 C13 C12 179.3(4) . . . . ? C017 C14 C15 O00Y 2.7(5) . . . . ? C017 C14 C15 C10 179.3(3) . . . . ? C017 C01R C033 O00L 3.2(5) . . . . ? C017 C01R C033 C03W -178.7(4) . . . . ? C67 C01F C69 O00R -6.2(5) . . . . ? C67 C01F C69 C70 167.8(4) . . . . ? C67 C01F C73 C72 -172.8(5) . . . . ? C90 C89 C88 C87 -5.1(5) . . . . ? C90 C89 C031 C61 -99.3(3) . . . . ? C90 C91 C84 C83 -93.5(4) . . . . ? C90 C91 C86 C87 -0.9(6) . . . . ? C12 C11 C10 C15 0.4(6) . . . . ? C12 C11 C10 C9 176.4(4) . . . . ? C82 C83 C84 C91 88.3(5) . . . . ? C82 C83 C78 C79 0.6(7) . . . . ? C82 C81 C131 C95 58.9(5) . . . . ? C82 C81 C80 C79 0.4(6) . . . . ? C36 C35 C34 C8 0.2(8) . . . . ? C36 C35 C34 C3 177.6(5) . . . . ? C83 C82 C81 C131 164.7(4) . . . . ? C83 C82 C81 C80 -3.0(6) . . . . ? C11 C12 C13 C14 2.2(6) . . . . ? C11 C12 C16 C19 -47.7(6) . . . . ? C11 C12 C16 C18 -173.6(4) . . . . ? C11 C12 C16 C17 67.8(5) . . . . ? C11 C10 C15 O00Y 177.0(3) . . . . ? C11 C10 C15 C14 0.5(6) . . . . ? C11 C10 C9 C36 85.2(4) . . . . ? C01F C67 C68 C60 -98.8(4) . . . . ? C01F C67 C68 C58 90.2(5) . . . . ? C01F C69 C70 C71 8.6(6) . . . . ? C01F C69 C70 C03C -167.2(4) . . . . ? C01F C73 C72 C71 1.3(8) . . . . ? C01F C73 C72 C74 174.5(5) . . . . ? C14 C017 C01R C01H 78.9(4) . . . . ? C14 C017 C01R C033 -102.8(4) . . . . ? C01H C01R C033 O00L -178.5(3) . . . . ? C01H C01R C033 C03W -0.4(5) . . . . ? C01H C03L C044 C03W -0.5(6) . . . . ? C89 C90 C91 C84 178.4(3) . . . . ? C89 C90 C91 C86 0.2(5) . . . . ? C89 C88 C87 C86 4.5(6) . . . . ? C89 C88 C87 C75 -179.4(4) . . . . ? C91 C90 C89 C88 2.6(5) . . . . ? C91 C90 C89 C031 -179.8(3) . . . . ? C91 C86 C87 C88 -1.3(6) . . . . ? C91 C86 C87 C75 -177.4(4) . . . . ? C84 C83 C78 C79 174.0(4) . . . . ? C84 C91 C86 C87 -179.2(4) . . . . ? C13 C12 C11 C10 -1.8(6) . . . . ? C13 C12 C16 C19 134.5(5) . . . . ? C13 C12 C16 C18 8.5(6) . . . . ? C13 C12 C16 C17 -110.1(5) . . . . ? C13 C14 C15 O00Y -176.6(3) . . . . ? C13 C14 C15 C10 -0.1(5) . . . . ? C99 C100 C95 C131 -168.2(4) . . . . ? C99 C100 C95 C96 0.2(6) . . . . ? C99 C101 C102 C107 82.6(5) . . . . ? C99 C101 C102 C104 -103.1(4) . . . . ? C01N C02M C103 C105 -95.3(4) . . . . ? C01N C02M C103 C104 92.7(5) . . . . ? C01N C034 C03Z C03K 0.7(6) . . . . ? C01N C034 C03Z C22 -176.7(4) . . . . ? C43 C42 C41 C40 3.5(6) . . . . ? C43 C42 C038 C02X 90.7(4) . . . . ? C43 C38 C39 C40 -1.6(6) . . . . ? C43 C38 C03C C70 59.2(5) . . . . ? C81 C82 C83 C84 -171.0(4) . . . . ? C81 C82 C83 C78 2.5(6) . . . . ? C81 C131 C95 C96 92.9(4) . . . . ? C81 C131 C95 C100 -98.8(4) . . . . ? C81 C80 C79 C78 2.4(6) . . . . ? C81 C80 C79 C117 177.7(4) . . . . ? C61 C62 C63 C58 4.5(6) . . . . ? C61 C62 C63 C030 -178.7(4) . . . . ? C61 C60 C68 C67 -174.9(4) . . . . ? C61 C60 C68 C58 -3.7(6) . . . . ? C01R C017 C14 C13 -92.7(4) . . . . ? C01R C017 C14 C15 88.0(4) . . . . ? C01R C01H C03L C03J -179.8(4) . . . . ? C01R C01H C03L C044 -0.1(6) . . . . ? C01R C033 C03W C041 178.8(4) . . . . ? C01R C033 C03W C044 -0.2(6) . . . . ? C62 C61 C60 O011 -171.0(4) . . . . ? C62 C61 C60 C68 3.7(6) . . . . ? C62 C61 C031 C89 -96.1(4) . . . . ? C62 C63 C58 C68 -4.6(6) . . . . ? C62 C63 C030 C65 -173.6(4) . . . . ? C62 C63 C030 C64 -46.7(7) . . . . ? C62 C63 C030 C137 71.7(6) . . . . ? C88 C89 C031 C61 78.2(5) . . . . ? C88 C87 C75 C77 0.8(6) . . . . ? C88 C87 C75 C92 120.9(5) . . . . ? C88 C87 C75 C76 -120.6(4) . . . . ? C63 C58 C68 C67 175.7(4) . . . . ? C63 C58 C68 C60 4.3(6) . . . . ? C60 C61 C62 C63 -4.0(6) . . . . ? C60 C61 C031 C89 88.5(4) . . . . ? C131 C81 C80 C79 -167.5(4) . . . . ? C29 C30 C02N C032 88.5(5) . . . . ? C29 C30 C31 C26 -6.2(8) . . . . ? C29 C28 C27 C26 1.5(7) . . . . ? C69 C01F C73 C72 4.5(7) . . . . ? C69 C70 C71 C72 -2.3(7) . . . . ? C69 C70 C03C C38 -98.7(5) . . . . ? C96 C97 C98 C99 -2.2(6) . . . . ? C96 C97 C7 C6 -177.5(4) . . . . ? C96 C97 C7 C59 -53.5(6) . . . . ? C96 C97 C7 C135 61.6(5) . . . . ? C16 C12 C11 C10 -179.7(4) . . . . ? C16 C12 C13 C14 -179.9(4) . . . . ? C97 C96 C95 C131 167.9(4) . . . . ? C97 C96 C95 C100 -0.8(6) . . . . ? C58 C63 C030 C65 3.1(6) . . . . ? C58 C63 C030 C64 130.1(5) . . . . ? C58 C63 C030 C137 -111.6(5) . . . . ? C100 C99 C101 C102 140.8(4) . . . . ? C100 C99 C98 C97 1.7(6) . . . . ? C42 C43 C38 C39 -3.4(6) . . . . ? C42 C43 C38 C03C 166.2(3) . . . . ? C42 C41 C40 C39 -8.1(7) . . . . ? C42 C41 C40 C140 178.4(4) . . . . ? C38 C43 C42 C41 2.6(6) . . . . ? C38 C43 C42 C038 -172.2(3) . . . . ? C38 C39 C40 C41 7.2(6) . . . . ? C38 C39 C40 C140 -179.4(4) . . . . ? C15 C14 C13 C12 -1.3(6) . . . . ? C15 C10 C9 C36 -98.8(4) . . . . ? C70 C71 C72 C73 -2.6(8) . . . . ? C70 C71 C72 C74 -176.1(5) . . . . ? C33 C32 C28 C29 53.6(5) . . . . ? C33 C32 C28 C27 -136.2(4) . . . . ? C39 C38 C03C C70 -131.4(4) . . . . ? C39 C40 C140 C44 -51.6(6) . . . . ? C39 C40 C140 C45 179.9(5) . . . . ? C39 C40 C140 C46 66.7(7) . . . . ? C68 C67 C01F C69 140.3(3) . . . . ? C68 C67 C01F C73 -42.6(5) . . . . ? C32 C33 C37 O00S 10.1(6) . . . . ? C32 C33 C37 C36 -166.9(4) . . . . ? C32 C33 C8 C34 168.7(5) . . . . ? C32 C28 C27 C26 -169.0(4) . . . . ? C37 C36 C35 C34 1.1(7) . . . . ? C37 C36 C9 C10 144.4(4) . . . . ? C37 C33 C32 C28 -96.4(5) . . . . ? C37 C33 C8 C34 -3.7(7) . . . . ? C101 C99 C100 O00M -6.7(5) . . . . ? C101 C99 C100 C95 172.3(4) . . . . ? C101 C99 C98 C97 -171.0(4) . . . . ? C101 C102 C107 C106 177.3(4) . . . . ? C101 C102 C104 O00Z 1.9(6) . . . . ? C101 C102 C104 C103 -176.4(4) . . . . ? C86 C91 C84 C83 84.7(4) . . . . ? C86 C87 C75 C77 176.7(4) . . . . ? C86 C87 C75 C92 -63.2(6) . . . . ? C86 C87 C75 C76 55.4(5) . . . . ? C95 C96 C97 C98 1.8(6) . . . . ? C95 C96 C97 C7 -178.8(4) . . . . ? C30 C29 C28 C32 163.9(4) . . . . ? C30 C29 C28 C27 -6.2(6) . . . . ? C30 C02N C032 C118 -93.7(5) . . . . ? C30 C02N C032 C116 84.1(4) . . . . ? C30 C31 C26 C27 1.5(8) . . . . ? C30 C31 C26 C23 -173.6(5) . . . . ? C98 C99 C100 O00M -179.6(3) . . . . ? C98 C99 C100 C95 -0.6(6) . . . . ? C98 C99 C101 C102 -46.8(5) . . . . ? C98 C97 C7 C6 1.9(6) . . . . ? C98 C97 C7 C59 125.9(4) . . . . ? C98 C97 C7 C135 -119.0(4) . . . . ? C02J C03B C04C C02Z -178.9(4) . . . . ? C02J C03B C04C C126 -0.7(7) . . . . ? C02J C03I C03O C03U 178.2(5) . . . . ? C02J C03I C03O C126 7.2(8) . . . . ? C80 C81 C131 C95 -133.7(4) . . . . ? C80 C79 C78 C83 -3.0(7) . . . . ? C80 C79 C117 C85 -6.5(7) . . . . ? C80 C79 C117 C94 -127.4(5) . . . . ? C80 C79 C117 C93 114.3(5) . . . . ? C7 C97 C98 C99 178.4(4) . . . . ? C02M C01N C034 C03Z 179.7(4) . . . . ? C02M C01N C03A O00O -2.7(5) . . . . ? C02M C01N C03A C02X -179.1(3) . . . . ? C02M C103 C105 C106 -177.2(4) . . . . ? C02M C103 C104 O00Z -3.4(6) . . . . ? C02M C103 C104 C102 175.0(4) . . . . ? C02N C30 C31 C26 172.7(5) . . . . ? C02N C032 C116 C115 -179.8(4) . . . . ? C118 C113 C112 C02J -97.0(4) . . . . ? C118 C113 C114 C115 1.1(6) . . . . ? C118 C032 C116 C115 -1.8(6) . . . . ? C35 C36 C37 O00S 179.0(4) . . . . ? C35 C36 C37 C33 -4.0(7) . . . . ? C35 C36 C9 C10 -42.5(5) . . . . ? C35 C34 C8 C33 1.1(8) . . . . ? C35 C34 C3 C4 -1.2(8) . . . . ? C35 C34 C3 C1 129.1(6) . . . . ? C35 C34 C3 C2 -110.5(6) . . . . ? C103 C105 C106 C107 5.5(7) . . . . ? C103 C105 C106 C108 -175.8(4) . . . . ? C73 C01F C69 O00R 176.5(3) . . . . ? C73 C01F C69 C70 -9.6(6) . . . . ? C73 C72 C74 C134 164.1(6) . . . . ? C73 C72 C74 C5 -70.3(7) . . . . ? C73 C72 C74 C66 43.5(7) . . . . ? C102 C107 C106 C105 -4.5(7) . . . . ? C102 C107 C106 C108 176.9(5) . . . . ? C113 C118 C032 C02N 179.8(4) . . . . ? C113 C118 C032 C116 2.0(6) . . . . ? C9 C36 C37 O00S -7.5(6) . . . . ? C9 C36 C37 C33 169.6(4) . . . . ? C9 C36 C35 C34 -172.2(5) . . . . ? C9 C10 C15 O00Y 1.0(6) . . . . ? C9 C10 C15 C14 -175.5(3) . . . . ? C02X C03K C03Z C034 -0.3(6) . . . . ? C02X C03K C03Z C22 177.2(4) . . . . ? C41 C42 C038 C02X -83.9(5) . . . . ? C41 C40 C140 C44 121.4(5) . . . . ? C41 C40 C140 C45 -7.0(8) . . . . ? C41 C40 C140 C46 -120.2(5) . . . . ? C02Z C04B C111 C57 -166.7(5) . . . . ? C02Z C04C C126 C03O -178.5(5) . . . . ? C030 C63 C58 C68 178.5(4) . . . . ? C031 C89 C88 C87 177.3(3) . . . . ? C031 C61 C62 C63 -179.5(4) . . . . ? C031 C61 C60 O011 4.4(6) . . . . ? C031 C61 C60 C68 179.0(4) . . . . ? C032 C118 C113 C112 177.4(4) . . . . ? C032 C118 C113 C114 -1.6(6) . . . . ? C033 C03W C041 C55 -93.2(6) . . . . ? C033 C03W C044 C03L 0.6(6) . . . . ? C034 C01N C02M C103 82.6(4) . . . . ? C034 C01N C03A O00O 178.8(3) . . . . ? C034 C01N C03A C02X 2.4(5) . . . . ? C034 C03Z C22 C21 3.8(7) . . . . ? C034 C03Z C22 C20 -123.3(5) . . . . ? C034 C03Z C22 C138 118.4(6) . . . . ? C71 C70 C03C C38 85.6(5) . . . . ? C71 C72 C74 C134 -23.1(8) . . . . ? C71 C72 C74 C5 102.5(7) . . . . ? C71 C72 C74 C66 -143.6(5) . . . . ? C28 C29 C30 C02N -170.4(4) . . . . ? C28 C29 C30 C31 8.6(6) . . . . ? C78 C83 C84 C91 -84.9(5) . . . . ? C78 C79 C117 C85 168.6(5) . . . . ? C78 C79 C117 C94 47.7(7) . . . . ? C78 C79 C117 C93 -70.7(5) . . . . ? C038 C42 C41 C40 178.0(4) . . . . ? C038 C02X C03A O00O 0.7(6) . . . . ? C038 C02X C03A C01N 176.8(3) . . . . ? C038 C02X C03K C03Z -177.9(4) . . . . ? C03A C01N C02M C103 -95.9(4) . . . . ? C03A C01N C034 C03Z -1.7(6) . . . . ? C03A C02X C038 C42 -96.1(5) . . . . ? C03A C02X C03K C03Z 1.0(6) . . . . ? C03B C02J C03I C03O -4.5(7) . . . . ? C03B C02J C112 C113 92.1(5) . . . . ? C03B C04C C126 C03O 3.3(7) . . . . ? C03C C38 C39 C40 -171.2(4) . . . . ? C03C C70 C71 C72 173.4(5) . . . . ? C107 C102 C104 O00Z 176.7(4) . . . . ? C107 C102 C104 C103 -1.7(6) . . . . ? C107 C106 C108 C109 101.2(6) . . . . ? C107 C106 C108 C110 -25.2(7) . . . . ? C107 C106 C108 C132 -132.8(6) . . . . ? C105 C103 C104 O00Z -175.5(4) . . . . ? C105 C103 C104 C102 2.9(6) . . . . ? C105 C106 C108 C109 -77.4(6) . . . . ? C105 C106 C108 C110 156.2(5) . . . . ? C105 C106 C108 C132 48.6(7) . . . . ? C31 C30 C02N C032 -90.5(5) . . . . ? C31 C26 C27 C28 0.9(7) . . . . ? C31 C26 C23 C24 167.9(6) . . . . ? C31 C26 C23 C136 53.0(8) . . . . ? C31 C26 C23 C25 -56.5(7) . . . . ? C03I C02J C03B O015 -175.4(4) . . . . ? C03I C02J C03B C04C 1.3(7) . . . . ? C03I C02J C112 C113 -93.3(5) . . . . ? C03I C03O C03U C124 -30.6(8) . . . . ? C03I C03O C03U C123 73.5(6) . . . . ? C03I C03O C03U C125 174.8(5) . . . . ? C03I C03O C126 C04C -6.6(8) . . . . ? C03J C03L C044 C03W 179.2(4) . . . . ? C03K C02X C038 C42 82.6(5) . . . . ? C03K C02X C03A O00O -178.1(3) . . . . ? C03K C02X C03A C01N -2.0(5) . . . . ? C03K C03Z C22 C21 -173.5(5) . . . . ? C03K C03Z C22 C20 59.4(6) . . . . ? C03K C03Z C22 C138 -58.9(6) . . . . ? C03L C01H C01R C017 178.8(4) . . . . ? C03L C01H C01R C033 0.5(6) . . . . ? C03N C04B C111 C57 3.1(6) . . . . ? C03N C04D C139 C57 -2.0(8) . . . . ? C03N C04D C04V C53 -96.6(6) . . . . ? C8 C33 C32 C28 91.7(5) . . . . ? C8 C33 C37 O00S -177.9(4) . . . . ? C8 C33 C37 C36 5.2(7) . . . . ? C8 C34 C3 C4 176.2(6) . . . . ? C8 C34 C3 C1 -53.6(7) . . . . ? C8 C34 C3 C2 66.8(7) . . . . ? C104 C103 C105 C106 -4.7(6) . . . . ? C104 C102 C107 C106 2.5(7) . . . . ? C03U C03O C126 C04C -177.8(5) . . . . ? C03W C041 C55 C54 88.9(5) . . . . ? C03W C041 C55 C56 -87.9(6) . . . . ? C27 C26 C23 C24 -7.1(8) . . . . ? C27 C26 C23 C136 -122.0(6) . . . . ? C27 C26 C23 C25 128.6(5) . . . . ? C117 C79 C78 C83 -178.3(5) . . . . ? C041 C03W C044 C03L -178.4(4) . . . . ? C041 C55 C56 C51 172.4(5) . . . . ? C044 C03W C041 C55 85.7(5) . . . . ? C54 C53 C04V C04D 55.1(6) . . . . ? C54 C53 C52 C51 7.6(7) . . . . ? C54 C55 C56 C51 -4.2(8) . . . . ? C047 C03J C03L C01H -123.7(6) . . . . ? C047 C03J C03L C044 56.6(6) . . . . ? C04B C02Z C04C C03B -99.5(5) . . . . ? C04B C02Z C04C C126 82.3(5) . . . . ? C04B C03N C04D C139 0.1(8) . . . . ? C04B C03N C04D C04V -169.4(5) . . . . ? C04B C111 C57 C139 -5.1(8) . . . . ? C04B C111 C57 C128 173.2(4) . . . . ? C04C C02Z C04B C03N 143.9(4) . . . . ? C04C C02Z C04B C111 -47.2(6) . . . . ? C04D C03N C04B C02Z 169.5(5) . . . . ? C04D C03N C04B C111 -0.5(7) . . . . ? C04D C139 C57 C111 4.3(8) . . . . ? C04D C139 C57 C128 -173.9(5) . . . . ? C112 C02J C03B O015 -0.8(6) . . . . ? C112 C02J C03B C04C 175.9(4) . . . . ? C112 C02J C03I C03O -179.4(5) . . . . ? C112 C113 C114 C115 -178.0(4) . . . . ? C53 C54 C55 C041 -171.6(4) . . . . ? C53 C54 C55 C56 5.4(6) . . . . ? C114 C113 C112 C02J 81.9(5) . . . . ? C114 C115 C116 C032 1.4(7) . . . . ? C114 C115 C119 C121 -1.3(8) . . . . ? C114 C115 C119 C120 118.6(6) . . . . ? C114 C115 C119 C122 -115.1(6) . . . . ? C116 C115 C114 C113 -1.1(7) . . . . ? C116 C115 C119 C121 179.5(5) . . . . ? C116 C115 C119 C120 -60.7(7) . . . . ? C116 C115 C119 C122 65.7(6) . . . . ? C04J C03J C03L C01H -4.0(6) . . . . ? C04J C03J C03L C044 176.3(4) . . . . ? C126 C03O C03U C124 140.5(6) . . . . ? C126 C03O C03U C123 -115.4(6) . . . . ? C126 C03O C03U C125 -14.1(8) . . . . ? C55 C54 C53 C04V 167.2(4) . . . . ? C55 C54 C53 C52 -6.9(6) . . . . ? C139 C04D C04V C53 93.4(6) . . . . ? C139 C57 C128 C130 -107.6(6) . . . . ? C139 C57 C128 C127 133.2(6) . . . . ? C139 C57 C128 C129 6.8(8) . . . . ? C04V C04D C139 C57 168.1(5) . . . . ? C04V C53 C52 C51 -166.1(5) . . . . ? C3 C34 C8 C33 -176.4(5) . . . . ? C23 C26 C27 C28 176.1(5) . . . . ? C058 C03J C03L C01H 113.5(5) . . . . ? C058 C03J C03L C044 -66.2(6) . . . . ? C50 C51 C56 C55 -178.6(5) . . . . ? C50 C51 C52 C53 176.8(5) . . . . ? C56 C51 C50 C49 -178.7(5) . . . . ? C56 C51 C50 C48 -56.9(6) . . . . ? C56 C51 C50 C47 65.1(7) . . . . ? C56 C51 C52 C53 -5.9(8) . . . . ? C52 C53 C04V C04D -131.2(5) . . . . ? C52 C51 C50 C49 -1.5(7) . . . . ? C52 C51 C50 C48 120.3(5) . . . . ? C52 C51 C50 C47 -117.7(6) . . . . ? C52 C51 C56 C55 3.9(8) . . . . ? C111 C57 C128 C130 74.2(6) . . . . ? C111 C57 C128 C127 -45.1(7) . . . . ? C111 C57 C128 C129 -171.5(6) . . . . ? C119 C115 C114 C113 179.7(5) . . . . ? C119 C115 C116 C032 -179.3(4) . . . . ? O2 Ti2 O015 C03B -18.4(5) . . . . ? O3 Ti3 O00Y C15 -27.9(4) . . . . ? O5 Ti7 O011 C60 -24.4(4) . . . . ? O4 Ti6 O00Z C104 -25.8(4) . . . . ? O6 Ti7 O011 C60 -131.2(8) . . . . ? O6 Ti6 O00Z C104 -112.3(9) . . . . ? O7 Ti3 O00Y C15 -125.5(6) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.459 0.000 0.459 2151.5 495.1 '49 H2O' 2 -0.386 0.000 0.114 2151.5 495.1 '49 H2O' 3 0.000 0.098 0.250 60.7 9.3 ? 4 0.000 0.237 0.750 366.7 0.0 ? 5 0.000 0.266 0.250 399.6 28.5 '3 H2O' 6 0.000 0.420 0.250 65.2 5.9 ? 7 0.140 0.500 0.640 2151.5 495.1 '49 H2O' 8 -0.777 0.500 0.223 2151.5 495.1 '49 H2O' 9 0.000 0.580 0.750 65.2 5.9 ? 10 0.000 0.763 0.250 366.7 0.0 ? 11 0.000 0.734 0.750 399.6 28.5 '3 H2O' 12 0.000 0.902 0.750 60.7 9.1 ? 13 0.250 0.250 0.000 129.9 45.6 '5 H2O' 14 0.250 0.750 0.500 129.9 45.6 '5 H2O' 15 0.206 0.235 0.594 73.4 0.0 ? 16 0.206 0.765 0.094 73.4 0.0 ? 17 0.294 0.265 0.406 73.4 0.0 ? 18 0.294 0.735 0.906 73.4 0.0 ? 19 0.500 0.234 0.750 399.6 28.5 '3 H2O' 20 0.500 0.766 0.250 399.6 28.5 '3 H2O' 21 0.500 0.263 0.250 366.7 0.0 ? 22 0.500 0.737 0.750 366.7 0.0 ? 23 0.500 0.402 0.750 60.7 8.8 ? 24 0.500 0.598 0.250 60.7 8.7 ? 25 0.500 0.080 0.750 65.2 5.9 ? 26 0.500 0.920 0.250 65.2 5.9 ? 27 0.750 0.250 0.500 129.9 45.6 '5 H2O' 28 0.750 0.750 0.000 129.9 45.6 '5 H2O' 29 0.706 0.265 0.094 73.4 0.0 ? 30 0.706 0.735 0.594 73.4 0.0 ? 31 0.794 0.235 0.906 73.4 0.0 ? 32 0.794 0.765 0.406 73.4 0.0 ? _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2_a.res in C2/c 2_a.res created by SHELXL-2018/3 at 21:53:21 on 26-Mar-2023 REM Old TITL 2 in C2/c REM SHELXT solution in C2/c REM R1 0.346, Rweak 0.036, Alpha 0.097, Orientation as input REM Formula found by SHELXT: C325 N51 Na16 O40 Ti16 CELL 1.34139 38.6337 32.6187 37.2906 90 114.837 90 ZERR 4 0.0028 0.0025 0.0028 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H O Ti DISP C 0.0148 0.007 57.7477 DISP H -0 0 0.6481 DISP O 0.0412 0.025 193.9543 DISP Ti 0.361 1.4673 10201.4098 UNIT 1440 1728 299.22 64 ISOR 0.01 0.02 C130 C129 C127 C1 C4 C25 C5 C17 C109 C57 C111 C139 C129 C124 = C50 C66 C24 C128 C50 C120 C122 C119 C121 C74 C132 C110 C138 C64 C125 C123 = C48 C47 C49 C3 C2 C137 O8 O9 O10 O11 DFIX 2.3 0.01 C5 C66 SIMU 0.01 0.02 2 C1 C2 C3 C4 DFIX 1.45 0.01 C66 C74 DFIX 2 0.01 H8b H11g SIMU 0.01 0.02 2 O2 DFIX 2 0.01 H18a H13 DFIX 1.55 0.01 C24 C23 DFIX 2 0.01 H12c H114 DFIX 2 0.01 H24c H27 SIMU 0.01 0.02 2 C5 C66 C74 C134 SIMU 0.01 0.02 2 C25 C24 C136 C23 DFIX 2 0.01 H111 H13l SIMU 0.01 0.02 2 C18 C19 C16 C17 SIMU 0.01 0.02 2 C94 C117 C93 C85 DFIX 1.45 0.01 C130 C128 DFIX 1.45 0.01 C127 C128 DFIX 2 0.01 H80 H85c SIMU 0.01 0.02 2 C45 C46 C44 C140 SIMU 0.01 0.02 2 C20 C138 C21 C22 DFIX 2 0.01 H13l H111 DFIX 1.45 C128 C129 DFIX 2 0.01 H12l H12m DFIX 1.55 0.01 C128 C57 L.S. 30 PLAN 20 SIZE 0.5 0.4 0.3 TEMP -93.15 CONF BOND $H LIST 4 MORE -1 ABIN DAMP 5000 fmap 2 acta SHEL 999 0.91 OMIT 7 1 7 OMIT 3 1 5 OMIT 4 6 6 OMIT -3 3 3 OMIT -2 0 12 OMIT 5 1 9 OMIT 11 1 5 OMIT 1 1 1 OMIT 2 0 0 OMIT 6 6 9 OMIT 4 2 12 OMIT 0 8 16 OMIT 0 0 4 OMIT 6 4 2 OMIT -6 8 5 OMIT 4 2 8 OMIT -1 1 11 OMIT -3 1 5 OMIT 2 4 2 REM REM REM WGHT 0.200000 200.000000 SWAT 0.283088 0.4799 FVAR 0.12064 TI5 4 0.644150 0.658600 0.688057 11.00000 0.06834 0.08737 = 0.05017 -0.00462 0.00019 -0.01589 TI8 4 0.529519 0.536375 0.693455 11.00000 0.05989 0.08662 = 0.05558 -0.00145 -0.00665 -0.01157 TI1 4 0.565625 0.945276 0.736771 11.00000 0.06075 0.09486 = 0.05549 0.00318 -0.00187 0.00272 TI4 4 0.601578 0.818948 0.639163 11.00000 0.07902 0.09185 = 0.04943 0.00079 0.00479 -0.00291 TI7 4 0.613355 0.574609 0.730775 11.00000 0.07146 0.10037 = 0.05147 0.00335 -0.00359 -0.02143 TI6 4 0.569891 0.604332 0.644564 11.00000 0.06812 0.09909 = 0.06067 0.00613 -0.00973 -0.01176 TI2 4 0.548397 0.902736 0.654098 11.00000 0.06245 0.10601 = 0.06292 -0.00193 -0.00159 0.00735 TI3 4 0.626896 0.874819 0.716434 11.00000 0.07284 0.11452 = 0.05582 0.00227 -0.00064 0.00934 O09 3 0.513052 0.496622 0.728102 11.00000 0.06846 0.06295 = 0.06804 -0.00485 0.00222 0.00020 O0A 3 0.638503 0.772359 0.637086 11.00000 0.06781 0.09373 = 0.04955 -0.00061 0.01705 -0.00696 O1 3 0.485771 0.576496 0.770759 11.00000 0.06350 0.07704 = 0.06489 -0.00330 0.00244 0.00276 O0C 3 0.655353 0.706647 0.656241 11.00000 0.06456 0.09274 = 0.05495 -0.00724 0.01581 -0.00927 O0D 3 0.591391 0.770878 0.671684 11.00000 0.05785 0.10269 = 0.05634 -0.01248 0.00994 -0.00676 O0E 3 0.681003 0.628442 0.682859 11.00000 0.06466 0.10261 = 0.05346 -0.00682 0.00782 -0.00320 O0F 3 0.583928 0.528392 0.738835 11.00000 0.06210 0.08668 = 0.05247 0.00313 -0.00148 -0.01240 O0G 3 0.606477 0.705370 0.688940 11.00000 0.06390 0.09663 = 0.05178 -0.00547 0.00822 -0.01864 O0H 3 0.525365 0.985450 0.742370 11.00000 0.05783 0.08869 = 0.05895 0.00273 0.00343 -0.00277 O00I 3 0.593226 0.988352 0.733527 11.00000 0.07589 0.08849 = 0.06826 0.00451 0.01160 -0.00238 O00J 3 0.536786 0.492454 0.668777 11.00000 0.06433 0.08766 = 0.06045 -0.00649 0.00252 -0.00868 O00K 3 0.474673 0.905244 0.757031 11.00000 0.07306 0.08563 = 0.05590 0.00491 0.00331 -0.00170 O00L 3 0.649394 0.837158 0.689857 11.00000 0.06643 0.10138 = 0.05653 -0.00115 0.01334 -0.01421 O00M 3 0.480638 0.544163 0.656068 11.00000 0.06563 0.07758 = 0.06379 -0.00380 -0.01204 -0.00607 O00N 3 0.531441 0.950226 0.676336 11.00000 0.06094 0.10684 = 0.05966 0.01195 0.00150 0.00002 O00O 3 0.604600 0.640987 0.631921 11.00000 0.07829 0.08505 = 0.05598 -0.00176 -0.00272 -0.00440 O00P 3 0.615065 0.621344 0.699272 11.00000 0.08149 0.09785 = 0.05565 0.00149 -0.00394 -0.02780 O00Q 3 0.559621 0.799186 0.596976 11.00000 0.08784 0.10110 = 0.05514 -0.01045 -0.00025 0.00109 O00R 3 0.677498 0.677997 0.736678 11.00000 0.06680 0.10600 = 0.05225 -0.00528 0.00907 -0.01208 O00S 3 0.592467 0.939807 0.790259 11.00000 0.07587 0.09936 = 0.05322 0.00443 -0.00387 -0.00402 O00T 3 0.556752 0.577344 0.684074 11.00000 0.08930 0.09870 = 0.05661 0.00894 -0.00646 -0.03205 O00U 3 0.616241 0.849857 0.609092 11.00000 0.10002 0.10588 = 0.06481 0.01580 0.01955 -0.01147 O00V 3 0.581844 0.902991 0.715709 11.00000 0.07360 0.09950 = 0.06421 -0.00963 -0.00516 0.01746 O00W 3 0.581404 0.855651 0.661702 11.00000 0.07477 0.12325 = 0.06275 0.00374 -0.00754 0.00844 C00X 1 0.500000 0.513420 0.750000 10.50000 0.04715 0.05349 = 0.07779 0.00000 -0.00034 0.00000 O00Y 3 0.634590 0.841791 0.757973 11.00000 0.11958 0.12446 = 0.05060 0.01904 0.01672 0.03684 O00Z 3 0.528046 0.639069 0.624908 11.00000 0.06039 0.11165 = 0.09427 0.02703 -0.00042 -0.00582 C133 1 0.500000 0.559800 0.750000 10.50000 0.03893 0.08940 = 0.04776 0.00000 -0.00371 0.00000 O011 3 0.617094 0.603865 0.774522 11.00000 0.13081 0.11991 = 0.05489 -0.01798 0.02481 -0.03870 C012 1 0.500000 0.969559 0.750000 10.50000 0.05162 0.09568 = 0.05059 0.00000 -0.00728 0.00000 C013 1 0.500000 0.921766 0.750000 10.50000 0.06821 0.07568 = 0.04223 0.00000 -0.00654 0.00000 C014 1 0.637487 0.738435 0.653201 11.00000 0.05729 0.08923 = 0.05184 -0.00926 0.00769 -0.01281 O015 3 0.504524 0.873116 0.642445 11.00000 0.07258 0.13639 = 0.08789 0.00450 -0.00747 0.00130 C016 1 0.609435 0.738575 0.672975 11.00000 0.06465 0.07574 = 0.04443 -0.00007 0.00064 -0.01274 C017 1 0.682476 0.778185 0.751054 11.00000 0.06368 0.06619 = 0.06537 -0.00305 0.00597 -0.01025 AFIX 23 H01A 2 0.690119 0.748968 0.754210 11.00000 -1.20000 H01B 2 0.655109 0.779491 0.732707 11.00000 -1.20000 AFIX 0 C67 1 0.678827 0.660818 0.811139 11.00000 0.08553 0.11570 = 0.05552 -0.02310 0.01510 -0.01777 AFIX 23 H67A 2 0.656388 0.666094 0.785932 11.00000 -1.20000 H67B 2 0.684523 0.686672 0.826450 11.00000 -1.20000 AFIX 0 C90 1 0.598818 0.497659 0.767037 11.00000 0.05478 0.08758 = 0.06344 -0.00227 0.00622 0.00034 C12 1 0.719372 0.794486 0.862232 11.00000 0.07949 0.08986 = 0.06766 0.00899 0.00587 -0.00474 C82 1 0.533097 0.450835 0.670752 11.00000 0.07414 0.07970 = 0.07313 0.00053 0.01856 0.00025 C36 1 0.654093 0.917631 0.835078 11.00000 0.07869 0.08054 = 0.05251 -0.00374 -0.00297 0.00422 C83 1 0.565697 0.428065 0.692039 11.00000 0.07407 0.09318 = 0.07977 -0.01247 0.01233 0.00414 C11 1 0.695144 0.826045 0.863836 11.00000 0.07312 0.08402 = 0.05903 -0.00096 0.00692 0.00167 AFIX 43 H11 2 0.697728 0.836301 0.888680 11.00000 -1.20000 AFIX 0 C01F 1 0.711833 0.651682 0.801558 11.00000 0.07116 0.10945 = 0.05137 -0.01116 0.00882 -0.01923 C14 1 0.687322 0.794553 0.790223 11.00000 0.06599 0.06770 = 0.06639 0.00103 0.00851 -0.00360 C01H 1 0.742851 0.792828 0.745212 11.00000 0.07319 0.07764 = 0.07117 -0.00837 0.01198 -0.01098 AFIX 43 H01H 2 0.754465 0.773558 0.765940 11.00000 -1.20000 AFIX 0 C89 1 0.603347 0.506653 0.807133 11.00000 0.05965 0.10253 = 0.05396 -0.01395 0.00745 -0.00815 C91 1 0.609103 0.459994 0.757671 11.00000 0.04577 0.10583 = 0.06210 0.01188 0.00085 0.00530 C84 1 0.603674 0.449697 0.715875 11.00000 0.06047 0.09785 = 0.07829 -0.00717 0.01625 0.00124 AFIX 23 H84A 2 0.624852 0.431817 0.717107 11.00000 -1.20000 H84B 2 0.604777 0.475293 0.702127 11.00000 -1.20000 AFIX 0 C13 1 0.714519 0.779544 0.826515 11.00000 0.06822 0.08643 = 0.06423 0.00044 0.00909 -0.00941 AFIX 43 H13 2 0.730448 0.757602 0.825942 11.00000 -1.20000 AFIX 0 C99 1 0.448432 0.563751 0.589189 11.00000 0.05564 0.08827 = 0.07664 -0.00873 -0.00779 -0.01500 C01N 1 0.577276 0.676619 0.570025 11.00000 0.08475 0.07988 = 0.05004 -0.00314 0.00140 -0.01878 C43 1 0.704912 0.633302 0.665433 11.00000 0.07852 0.08029 = 0.06190 -0.00744 0.01223 -0.00123 C81 1 0.497383 0.432883 0.653349 11.00000 0.06180 0.09806 = 0.06395 -0.02157 -0.00111 -0.00515 C61 1 0.625910 0.576022 0.837304 11.00000 0.06669 0.11233 = 0.05192 -0.00637 0.00525 -0.01423 C01R 1 0.704504 0.799995 0.733146 11.00000 0.07251 0.07060 = 0.06062 -0.01368 0.00646 -0.00922 C62 1 0.643179 0.578564 0.879060 11.00000 0.05875 0.13822 = 0.05357 0.01091 -0.00920 -0.01558 AFIX 43 H62 2 0.633998 0.561754 0.893993 11.00000 -1.20000 AFIX 0 C88 1 0.619787 0.476243 0.834885 11.00000 0.05560 0.11117 = 0.05862 0.01296 0.00240 -0.00423 AFIX 43 H88 2 0.625039 0.482008 0.861649 11.00000 -1.20000 AFIX 0 C63 1 0.673082 0.605008 0.898418 11.00000 0.06290 0.13385 = 0.05024 0.00932 0.00286 -0.01214 C10 1 0.667311 0.842290 0.828936 11.00000 0.07583 0.08255 = 0.05495 -0.00339 0.01698 -0.00751 C60 1 0.637894 0.602437 0.815788 11.00000 0.09286 0.09251 = 0.05519 -0.01572 0.01619 -0.02744 C131 1 0.460671 0.458575 0.638839 11.00000 0.06809 0.08546 = 0.07259 -0.00994 -0.00802 -0.01576 AFIX 23 H13A 2 0.438880 0.439312 0.628273 11.00000 -1.20000 H13B 2 0.459767 0.471936 0.662267 11.00000 -1.20000 AFIX 0 C29 1 0.590648 1.030028 0.735131 11.00000 0.05897 0.11260 = 0.06754 0.01293 0.00863 0.00680 C69 1 0.711320 0.662662 0.763766 11.00000 0.06585 0.11956 = 0.03662 -0.00223 0.00038 -0.01788 C96 1 0.433092 0.481983 0.567908 11.00000 0.06804 0.09455 = 0.06464 -0.00983 -0.01212 0.00551 AFIX 43 H96 2 0.428107 0.453960 0.560623 11.00000 -1.20000 AFIX 0 C16 1 0.749832 0.777026 0.901575 11.00000 0.09689 0.14860 = 0.06247 -0.00812 -0.01055 0.03287 C97 1 0.419929 0.510730 0.539280 11.00000 0.06721 0.11116 = 0.06475 -0.02629 -0.00659 -0.02143 C58 1 0.683981 0.630822 0.876291 11.00000 0.07063 0.10991 = 0.06349 -0.00642 0.00429 -0.01499 AFIX 43 H58 2 0.703279 0.650563 0.889342 11.00000 -1.20000 AFIX 0 C100 1 0.461111 0.532452 0.617732 11.00000 0.05704 0.08216 = 0.06520 -0.01081 -0.00625 -0.00026 C42 1 0.695819 0.617459 0.627294 11.00000 0.07614 0.08661 = 0.06982 -0.01361 0.01449 0.00680 C38 1 0.738279 0.656097 0.684790 11.00000 0.07238 0.11837 = 0.06281 -0.00224 0.01530 -0.01774 C15 1 0.663553 0.826968 0.792820 11.00000 0.07679 0.10032 = 0.06186 0.02243 0.01499 0.00283 C70 1 0.744004 0.661242 0.757703 11.00000 0.07035 0.10866 = 0.05847 -0.00290 0.01997 -0.02043 C33 1 0.638456 0.990269 0.823469 11.00000 0.07501 0.10287 = 0.06185 0.00849 -0.00572 0.00849 C39 1 0.762457 0.660561 0.666720 11.00000 0.10052 0.12384 = 0.06638 -0.01226 0.01839 -0.01598 AFIX 43 H39 2 0.784826 0.676630 0.679480 11.00000 -1.20000 AFIX 0 C68 1 0.667242 0.629132 0.833932 11.00000 0.07961 0.10711 = 0.06812 -0.00562 0.01072 -0.00648 C32 1 0.609083 1.025923 0.809681 11.00000 0.09747 0.09552 = 0.05967 0.00568 0.00265 0.00531 AFIX 23 H32A 2 0.584423 1.014563 0.807227 11.00000 -1.20000 H32B 2 0.617236 1.046160 0.831469 11.00000 -1.20000 AFIX 0 C37 1 0.628603 0.950038 0.815877 11.00000 0.08847 0.09194 = 0.05699 -0.00470 -0.01108 -0.00171 C101 1 0.452671 0.607786 0.601533 11.00000 0.06660 0.09037 = 0.06983 -0.00119 -0.00400 -0.00061 AFIX 23 H10A 2 0.428168 0.617175 0.601196 11.00000 -1.20000 H10B 2 0.472107 0.609522 0.629190 11.00000 -1.20000 AFIX 0 C86 1 0.623619 0.431119 0.787123 11.00000 0.07557 0.09742 = 0.07844 -0.00142 0.01636 0.01292 AFIX 43 H86 2 0.630313 0.405091 0.780494 11.00000 -1.20000 AFIX 0 C95 1 0.453734 0.491669 0.607793 11.00000 0.06174 0.08092 = 0.07385 -0.00436 -0.01646 -0.00152 C30 1 0.574488 1.051873 0.700198 11.00000 0.07719 0.09716 = 0.09774 0.02563 0.02474 0.01631 C98 1 0.428252 0.551166 0.550091 11.00000 0.07273 0.10157 = 0.05840 -0.00820 0.00109 0.00267 AFIX 43 H98 2 0.419852 0.571465 0.529963 11.00000 -1.20000 AFIX 0 C02J 1 0.441021 0.899611 0.616111 11.00000 0.06745 0.12477 = 0.07003 0.00173 -0.01074 -0.00917 C80 1 0.495223 0.390356 0.656257 11.00000 0.07880 0.09344 = 0.08683 -0.00617 -0.00129 -0.01424 AFIX 43 H80 2 0.470912 0.377594 0.644290 11.00000 -1.20000 AFIX 0 C7 1 0.396135 0.499280 0.494728 11.00000 0.10473 0.11724 = 0.05560 -0.02016 -0.01612 -0.01598 C02M 1 0.549939 0.699519 0.583147 11.00000 0.07945 0.09258 = 0.04976 0.00574 -0.00852 -0.01057 AFIX 23 H02A 2 0.561150 0.700297 0.612382 11.00000 -1.20000 H02B 2 0.547383 0.728159 0.573581 11.00000 -1.20000 AFIX 0 C02N 1 0.557563 1.028437 0.660536 11.00000 0.09115 0.11584 = 0.05738 0.01558 0.01715 -0.00019 AFIX 23 H02C 2 0.560033 1.045702 0.639900 11.00000 -1.20000 H02D 2 0.572678 1.003206 0.663139 11.00000 -1.20000 AFIX 0 C79 1 0.527227 0.365793 0.675978 11.00000 0.07977 0.08046 = 0.07447 -0.00321 0.00004 0.00065 C118 1 0.504102 0.980610 0.654905 11.00000 0.09315 0.11806 = 0.04293 0.00874 0.01108 0.02011 C35 1 0.690674 0.928452 0.860406 11.00000 0.08329 0.09882 = 0.08291 0.00895 -0.02622 -0.00325 AFIX 43 H35 2 0.708413 0.907234 0.873260 11.00000 -1.20000 AFIX 0 C103 1 0.511315 0.680748 0.568469 11.00000 0.06523 0.09529 = 0.06277 0.00593 -0.00895 -0.01511 C73 1 0.745356 0.634042 0.828149 11.00000 0.08640 0.14874 = 0.05408 0.00251 -0.00638 -0.00639 AFIX 43 H73 2 0.745810 0.624693 0.852471 11.00000 -1.20000 AFIX 0 C87 1 0.629079 0.437582 0.825747 11.00000 0.07858 0.11512 = 0.07812 0.02163 0.01835 0.02954 C102 1 0.463672 0.636683 0.577235 11.00000 0.07648 0.09718 = 0.07429 0.00325 -0.01642 -0.00515 C113 1 0.465140 0.968749 0.642790 11.00000 0.06201 0.15339 = 0.06158 0.00897 -0.00134 0.02722 C9 1 0.639504 0.874687 0.830559 11.00000 0.08093 0.09483 = 0.06185 -0.00119 0.01011 -0.01041 AFIX 23 H9A 2 0.615687 0.872917 0.806018 11.00000 -1.20000 H9B 2 0.633036 0.868302 0.852976 11.00000 -1.20000 AFIX 0 C02X 1 0.627572 0.627997 0.581097 11.00000 0.09124 0.08792 = 0.04644 -0.01830 0.00517 -0.00017 C41 1 0.720196 0.623102 0.610477 11.00000 0.09808 0.12142 = 0.08768 -0.02319 0.02925 0.01242 AFIX 43 H41 2 0.713025 0.613611 0.584235 11.00000 -1.20000 AFIX 0 C02Z 1 0.483665 0.813616 0.579218 11.00000 0.06784 0.11716 = 0.08086 0.01014 -0.01188 0.00173 AFIX 23 H02E 2 0.470910 0.786598 0.572107 11.00000 -1.20000 H02F 2 0.504896 0.810793 0.605786 11.00000 -1.20000 AFIX 0 C030 1 0.692240 0.606774 0.944084 11.00000 0.09160 0.19596 = 0.04978 0.01987 -0.00590 -0.05185 C031 1 0.592445 0.546238 0.817271 11.00000 0.05523 0.11365 = 0.05020 -0.00282 0.00932 -0.01608 AFIX 23 H03A 2 0.579769 0.541687 0.835142 11.00000 -1.20000 H03B 2 0.573612 0.559188 0.792859 11.00000 -1.20000 AFIX 0 C032 1 0.516399 1.016844 0.647312 11.00000 0.08219 0.11296 = 0.06410 0.01914 0.01444 0.01066 C033 1 0.687700 0.828770 0.701811 11.00000 0.07083 0.10353 = 0.05730 -0.00334 0.00502 -0.01852 C034 1 0.574898 0.685087 0.532856 11.00000 0.09317 0.11618 = 0.04980 -0.00919 0.00367 -0.00716 AFIX 43 H034 2 0.556672 0.704425 0.516604 11.00000 -1.20000 AFIX 0 C71 1 0.775757 0.644282 0.785870 11.00000 0.06362 0.21143 = 0.05096 -0.00735 0.00664 0.00360 AFIX 43 H71 2 0.797888 0.642574 0.780878 11.00000 -1.20000 AFIX 0 C28 1 0.600963 1.049955 0.771474 11.00000 0.06992 0.10079 = 0.08136 0.01187 0.00295 0.00361 C78 1 0.562040 0.385942 0.694365 11.00000 0.08837 0.09338 = 0.08930 0.00121 0.01485 0.01470 AFIX 43 H78 2 0.584199 0.370227 0.709105 11.00000 -1.20000 AFIX 0 C038 1 0.657318 0.598057 0.606003 11.00000 0.09447 0.09825 = 0.07290 -0.02281 0.01768 -0.00926 AFIX 23 H03C 2 0.649347 0.585775 0.625626 11.00000 -1.20000 H03D 2 0.659201 0.575698 0.588957 11.00000 -1.20000 AFIX 0 C72 1 0.778064 0.628803 0.822607 11.00000 0.06938 0.21080 = 0.06757 0.01255 0.01396 0.02199 C03A 1 0.603555 0.647204 0.593485 11.00000 0.08617 0.09394 = 0.04708 -0.01787 0.00512 -0.01773 C03B 1 0.466953 0.871775 0.612378 11.00000 0.06445 0.12048 = 0.08603 0.02326 0.00158 0.00029 C03C 1 0.744123 0.681212 0.721202 11.00000 0.06800 0.15230 = 0.06279 -0.02492 0.01557 -0.03182 AFIX 23 H03E 2 0.768857 0.695560 0.729411 11.00000 -1.20000 H03F 2 0.724108 0.702618 0.712759 11.00000 -1.20000 AFIX 0 C107 1 0.436356 0.653647 0.540985 11.00000 0.07282 0.10525 = 0.08206 0.01739 -0.01253 -0.00149 AFIX 43 H107 2 0.410621 0.644908 0.532050 11.00000 -1.20000 AFIX 0 C34 1 0.702861 0.968446 0.868056 11.00000 0.08132 0.10929 = 0.10629 0.00784 -0.02619 0.01917 C105 1 0.481921 0.696371 0.533078 11.00000 0.09757 0.10820 = 0.07124 0.02010 -0.00925 -0.01717 AFIX 43 H105 2 0.487603 0.717500 0.518850 11.00000 -1.20000 AFIX 0 C31 1 0.573123 1.092999 0.701057 11.00000 0.10733 0.10163 = 0.10498 0.02240 -0.01284 -0.00800 AFIX 43 H31 2 0.564276 1.107644 0.676818 11.00000 -1.20000 AFIX 0 C03I 1 0.402797 0.897290 0.588519 11.00000 0.06421 0.17087 = 0.09021 0.02562 0.00066 0.00917 AFIX 43 H03I 2 0.384327 0.914458 0.591524 11.00000 -1.20000 AFIX 0 C03J 1 0.808538 0.802676 0.743594 11.00000 0.05916 0.16432 = 0.10925 -0.01485 0.02521 -0.02962 C03K 1 0.624683 0.637200 0.544325 11.00000 0.10953 0.11085 = 0.07107 -0.02274 0.01271 0.00819 AFIX 43 H03K 2 0.641237 0.623450 0.535338 11.00000 -1.20000 AFIX 0 C03L 1 0.765330 0.810553 0.730393 11.00000 0.10383 0.11820 = 0.07197 -0.00269 0.00996 -0.02563 C03N 1 0.538233 0.813324 0.558782 11.00000 0.07235 0.13206 = 0.05684 0.01359 -0.01205 -0.01960 C03O 1 0.391859 0.870903 0.557647 11.00000 0.05886 0.16558 = 0.07602 0.00036 -0.00707 -0.00869 C8 1 0.677226 0.999113 0.849605 11.00000 0.10791 0.08725 = 0.09237 -0.00097 -0.03620 -0.00479 AFIX 43 H8 2 0.685387 1.026855 0.854277 11.00000 -1.20000 AFIX 0 C26 1 0.584030 1.114626 0.735632 11.00000 0.10929 0.07526 = 0.11982 0.01358 0.00900 0.01230 C106 1 0.444329 0.680690 0.518929 11.00000 0.06665 0.11894 = 0.07025 0.02163 -0.00641 -0.00453 C104 1 0.500770 0.652430 0.589269 11.00000 0.06842 0.10216 = 0.06570 0.00419 -0.00399 -0.00441 C115 1 0.447846 1.036846 0.613036 11.00000 0.07476 0.13801 = 0.10247 0.03033 0.00121 0.04374 C03U 1 0.348999 0.867586 0.527723 11.00000 0.07298 0.24988 = 0.08256 -0.02383 -0.00535 0.05277 C40 1 0.755639 0.642321 0.629884 11.00000 0.09255 0.13757 = 0.07643 -0.01956 0.02432 -0.00286 C03W 1 0.707830 0.848880 0.684191 11.00000 0.07714 0.14451 = 0.05675 -0.00090 0.00659 -0.03573 C27 1 0.598311 1.091605 0.772316 11.00000 0.10290 0.08966 = 0.10335 -0.00099 -0.01701 0.01650 AFIX 43 H27 2 0.605785 1.105495 0.796829 11.00000 -1.20000 AFIX 0 C03Z 1 0.598763 0.665752 0.518842 11.00000 0.15177 0.09930 = 0.05695 -0.01502 0.02393 -0.01891 C117 1 0.524154 0.319795 0.680130 11.00000 0.13510 0.09015 = 0.12209 -0.00085 -0.00024 -0.00427 C041 1 0.691592 0.878954 0.650552 11.00000 0.10430 0.11386 = 0.08467 0.00808 0.01800 -0.03279 AFIX 23 H04A 2 0.710957 0.900337 0.654136 11.00000 -1.20000 H04B 2 0.669230 0.892584 0.651803 11.00000 -1.20000 AFIX 0 C75 1 0.646810 0.405281 0.857778 11.00000 0.11421 0.10810 = 0.08633 0.02449 0.02180 0.03328 C6 1 0.385491 0.534081 0.467297 11.00000 0.12123 0.15125 = 0.06368 -0.00874 -0.02935 0.00800 AFIX 137 H6A 2 0.364300 0.549023 0.469160 11.00000 -1.50000 H6B 2 0.377648 0.524010 0.440248 11.00000 -1.50000 H6C 2 0.407413 0.552467 0.474152 11.00000 -1.50000 AFIX 0 C044 1 0.747582 0.839251 0.699415 11.00000 0.09236 0.13191 = 0.08997 -0.02628 0.03518 -0.04321 AFIX 43 H044 2 0.762697 0.852588 0.688358 11.00000 -1.20000 AFIX 0 C54 1 0.639756 0.845200 0.591770 11.00000 0.14486 0.10808 = 0.06413 0.02184 -0.00614 -0.04773 C77 1 0.652801 0.417641 0.898337 11.00000 0.10138 0.15195 = 0.08399 0.05021 0.02351 0.02883 AFIX 137 H77A 2 0.628296 0.425330 0.898378 11.00000 -1.50000 H77B 2 0.670252 0.441086 0.906855 11.00000 -1.50000 H77C 2 0.663805 0.394655 0.916519 11.00000 -1.50000 AFIX 0 C047 1 0.828852 0.842780 0.755319 11.00000 0.07583 0.23844 = 0.24362 -0.04571 0.03803 -0.05594 AFIX 137 H04C 2 0.817579 0.858982 0.769842 11.00000 -1.50000 H04D 2 0.826417 0.857768 0.731598 11.00000 -1.50000 H04E 2 0.855889 0.837909 0.772210 11.00000 -1.50000 AFIX 0 C59 1 0.418864 0.467784 0.483366 11.00000 0.09225 0.15046 = 0.08843 -0.03224 0.02504 -0.00034 AFIX 137 H59A 2 0.443550 0.479528 0.487298 11.00000 -1.50000 H59B 2 0.404676 0.460208 0.455540 11.00000 -1.50000 H59C 2 0.422992 0.443344 0.499946 11.00000 -1.50000 AFIX 0 C19 1 0.770771 0.809680 0.928245 11.00000 0.12453 0.17818 = 0.09366 -0.03685 -0.03379 0.05040 AFIX 137 H19A 2 0.787819 0.797947 0.953785 11.00000 -1.50000 H19B 2 0.752791 0.828500 0.931991 11.00000 -1.50000 H19C 2 0.785855 0.824664 0.916984 11.00000 -1.50000 AFIX 0 C04B 1 0.500411 0.822861 0.550811 11.00000 0.07316 0.13936 = 0.07016 0.02915 -0.00089 -0.01169 C04C 1 0.456095 0.843075 0.582200 11.00000 0.07694 0.11541 = 0.07666 -0.00007 -0.00472 -0.01217 C04D 1 0.553401 0.815195 0.532195 11.00000 0.09717 0.18816 = 0.04967 0.04128 -0.00229 -0.04822 C112 1 0.452120 0.928525 0.649908 11.00000 0.05633 0.14515 = 0.08529 0.03150 0.02000 0.00596 AFIX 23 H11A 2 0.429970 0.932609 0.656342 11.00000 -1.20000 H11B 2 0.472766 0.915888 0.673240 11.00000 -1.20000 AFIX 0 C53 1 0.628274 0.821301 0.554845 11.00000 0.10931 0.13927 = 0.05592 -0.00570 0.03088 -0.04290 C135 1 0.358843 0.477426 0.493179 11.00000 0.07286 0.14593 = 0.08370 -0.04643 -0.01352 -0.00922 AFIX 137 H13C 2 0.366091 0.454762 0.512182 11.00000 -1.50000 H13D 2 0.343961 0.466751 0.466512 11.00000 -1.50000 H13E 2 0.343444 0.497268 0.499887 11.00000 -1.50000 AFIX 0 C114 1 0.437944 0.999801 0.621589 11.00000 0.08594 0.13080 = 0.08281 0.03686 -0.00460 0.03849 AFIX 43 H114 2 0.411603 0.993916 0.613155 11.00000 -1.20000 AFIX 0 C116 1 0.487737 1.047216 0.625989 11.00000 0.11725 0.10764 = 0.07411 0.02705 0.03213 0.01869 AFIX 43 H116 2 0.495001 1.073514 0.620592 11.00000 -1.20000 AFIX 0 C04J 1 0.823219 0.773381 0.778704 11.00000 0.06785 0.17935 = 0.11824 0.00117 0.01657 -0.00798 AFIX 137 H04F 2 0.820081 0.785939 0.801029 11.00000 -1.50000 H04G 2 0.850289 0.767657 0.786257 11.00000 -1.50000 H04H 2 0.808724 0.747718 0.771390 11.00000 -1.50000 AFIX 0 C126 1 0.417896 0.842290 0.555382 11.00000 0.06787 0.13948 = 0.10209 0.01134 -0.01326 0.00046 AFIX 43 H126 2 0.409359 0.822022 0.535227 11.00000 -1.20000 AFIX 0 C65 1 0.720953 0.640163 0.959604 11.00000 0.13549 0.22712 = 0.05765 -0.01559 -0.00295 -0.05378 AFIX 137 H65A 2 0.709166 0.666333 0.947857 11.00000 -1.50000 H65B 2 0.742368 0.634475 0.952782 11.00000 -1.50000 H65C 2 0.730243 0.641679 0.988397 11.00000 -1.50000 AFIX 0 C55 1 0.679251 0.859785 0.609235 11.00000 0.12338 0.09757 = 0.06382 -0.00100 0.01274 -0.05016 C22 1 0.598771 0.675703 0.478376 11.00000 0.21118 0.14414 = 0.07786 -0.01256 0.07439 -0.01625 C140 1 0.783630 0.647441 0.610199 11.00000 0.17581 0.15925 = 0.12822 -0.00553 0.07695 -0.01085 C139 1 0.532043 0.827057 0.494102 11.00000 0.13371 0.15122 = 0.10672 0.02505 0.02852 -0.02496 AFIX 43 H139 2 0.542877 0.829223 0.475544 11.00000 -1.20000 AFIX 0 C64 1 0.664564 0.608709 0.961061 11.00000 0.12929 0.24424 = 0.07859 -0.01396 0.02323 -0.04362 AFIX 137 H64A 2 0.641043 0.594817 0.943482 11.00000 -1.50000 H64B 2 0.658972 0.637442 0.964223 11.00000 -1.50000 H64C 2 0.675036 0.595172 0.986913 11.00000 -1.50000 AFIX 0 C18 1 0.775013 0.748331 0.895062 11.00000 0.15844 0.18776 = 0.08699 -0.02222 -0.02395 0.07535 AFIX 137 H18A 2 0.780739 0.758030 0.873270 11.00000 -1.50000 H18B 2 0.762659 0.721423 0.888368 11.00000 -1.50000 H18C 2 0.798752 0.746043 0.919121 11.00000 -1.50000 AFIX 0 C92 1 0.620855 0.369722 0.846276 11.00000 0.22769 0.11047 = 0.13097 0.04418 0.04144 0.03323 AFIX 137 H92A 2 0.634413 0.345491 0.861059 11.00000 -1.50000 H92B 2 0.611988 0.364657 0.817892 11.00000 -1.50000 H92C 2 0.598909 0.375381 0.852232 11.00000 -1.50000 AFIX 0 C04V 1 0.591531 0.798138 0.540307 11.00000 0.13348 0.16634 = 0.06733 -0.01458 0.01915 -0.05838 AFIX 23 H04I 2 0.588871 0.784845 0.515415 11.00000 -1.20000 H04J 2 0.595697 0.775710 0.559573 11.00000 -1.20000 AFIX 0 C108 1 0.414604 0.696798 0.478996 11.00000 0.08533 0.19217 = 0.10935 0.05407 -0.03277 -0.02819 C74 1 0.813870 0.613258 0.852627 11.00000 0.14186 0.19717 = 0.12924 -0.00072 0.04320 0.02696 C109 1 0.401850 0.735258 0.483092 11.00000 0.18321 0.12694 = 0.16064 0.01423 -0.03859 0.05738 AFIX 137 H10C 2 0.383230 0.744932 0.457310 11.00000 -1.50000 H10D 2 0.423472 0.754274 0.493355 11.00000 -1.50000 H10E 2 0.389790 0.733889 0.501522 11.00000 -1.50000 AFIX 0 C85 1 0.483329 0.305744 0.664922 11.00000 0.15022 0.10786 = 0.14179 0.01921 -0.01188 -0.03511 AFIX 137 H85A 2 0.482308 0.279176 0.676711 11.00000 -1.50000 H85B 2 0.472631 0.303004 0.636106 11.00000 -1.50000 H85C 2 0.468482 0.325908 0.672051 11.00000 -1.50000 AFIX 0 C17 1 0.729905 0.754198 0.922945 11.00000 0.14866 0.16696 = 0.11717 0.04298 0.00809 -0.00272 AFIX 137 H17A 2 0.738315 0.765159 0.949761 11.00000 -1.50000 H17B 2 0.736262 0.724986 0.924309 11.00000 -1.50000 H17C 2 0.702253 0.757692 0.908583 11.00000 -1.50000 AFIX 0 C3 1 0.743941 0.979276 0.898048 11.00000 0.10142 0.11762 = 0.13053 0.00048 0.00397 -0.00810 C94 1 0.544573 0.306761 0.723023 11.00000 0.15376 0.11916 = 0.14014 0.03605 -0.01926 -0.02924 AFIX 137 H94A 2 0.533524 0.321194 0.738791 11.00000 -1.50000 H94B 2 0.571724 0.313545 0.732897 11.00000 -1.50000 H94C 2 0.541660 0.277125 0.725090 11.00000 -1.50000 AFIX 0 C51 1 0.691089 0.832797 0.555168 11.00000 0.13151 0.17357 = 0.10214 -0.01254 0.03242 -0.07617 C76 1 0.686166 0.393642 0.858328 11.00000 0.12383 0.24855 = 0.13328 0.06621 0.03642 0.10903 AFIX 137 H76A 2 0.704998 0.414716 0.872633 11.00000 -1.50000 H76B 2 0.683757 0.391752 0.831150 11.00000 -1.50000 H76C 2 0.694482 0.367141 0.871546 11.00000 -1.50000 AFIX 0 C23 1 0.578710 1.160236 0.736184 11.00000 0.19907 0.11456 = 0.13697 0.02716 0.01265 0.01775 C4 1 0.767585 0.942178 0.917612 11.00000 0.10640 0.15235 = 0.15939 0.01872 -0.03880 -0.00006 AFIX 137 H4A 2 0.753245 0.924518 0.927810 11.00000 -1.50000 H4B 2 0.791336 0.950962 0.939478 11.00000 -1.50000 H4C 2 0.773549 0.926930 0.898269 11.00000 -1.50000 AFIX 0 C134 1 0.841657 0.599659 0.838970 11.00000 0.13739 0.24080 = 0.10415 0.01844 0.00888 0.06661 AFIX 137 H13F 2 0.855257 0.623423 0.835139 11.00000 -1.50000 H13G 2 0.828770 0.585057 0.813850 11.00000 -1.50000 H13H 2 0.859880 0.581228 0.858613 11.00000 -1.50000 AFIX 0 C058 1 0.816082 0.781910 0.710612 11.00000 0.10520 0.19061 = 0.14131 0.01905 0.06626 0.00093 AFIX 137 H05A 2 0.841170 0.768673 0.721996 11.00000 -1.50000 H05B 2 0.815530 0.802550 0.691281 11.00000 -1.50000 H05C 2 0.796363 0.761255 0.697508 11.00000 -1.50000 AFIX 0 C50 1 0.722052 0.827750 0.536222 11.00000 0.16444 0.14510 = 0.12385 -0.02214 0.06783 -0.02845 C56 1 0.702069 0.854053 0.589818 11.00000 0.12639 0.22537 = 0.06461 -0.01440 0.03065 -0.09065 AFIX 43 H56 2 0.726980 0.865504 0.601061 11.00000 -1.20000 AFIX 0 C44 1 0.791588 0.690252 0.608436 11.00000 0.19507 0.16039 = 0.14553 0.02434 0.09243 0.02134 AFIX 137 H44A 2 0.768395 0.704253 0.590272 11.00000 -1.50000 H44B 2 0.811591 0.693368 0.598988 11.00000 -1.50000 H44C 2 0.800205 0.702325 0.634846 11.00000 -1.50000 AFIX 0 C110 1 0.382501 0.667103 0.459704 11.00000 0.15491 0.16857 = 0.11435 0.00809 -0.01459 -0.01611 AFIX 137 H11C 2 0.392344 0.639021 0.465259 11.00000 -1.50000 H11D 2 0.370834 0.671700 0.431087 11.00000 -1.50000 H11E 2 0.363324 0.671164 0.470147 11.00000 -1.50000 AFIX 0 C52 1 0.652747 0.818694 0.538504 11.00000 0.17500 0.15445 = 0.05706 -0.00763 0.03089 -0.07062 AFIX 43 H52 2 0.643785 0.806185 0.513197 11.00000 -1.20000 AFIX 0 C21 1 0.573167 0.709358 0.456715 11.00000 0.28608 0.13697 = 0.07520 -0.00035 0.07867 0.00929 AFIX 137 H21A 2 0.547120 0.703068 0.453167 11.00000 -1.50000 H21B 2 0.573663 0.712543 0.430803 11.00000 -1.50000 H21C 2 0.581664 0.734879 0.471746 11.00000 -1.50000 AFIX 0 C121 1 0.377809 1.054957 0.577980 11.00000 0.09852 0.15746 = 0.16545 0.04885 0.00603 0.02598 AFIX 137 H12A 2 0.371116 1.035463 0.556086 11.00000 -1.50000 H12B 2 0.360361 1.078409 0.569526 11.00000 -1.50000 H12C 2 0.375718 1.041452 0.600462 11.00000 -1.50000 AFIX 0 C111 1 0.479233 0.835088 0.512104 11.00000 0.11058 0.15956 = 0.10966 0.03910 0.02390 -0.01023 AFIX 43 H111 2 0.453596 0.843370 0.504888 11.00000 -1.20000 AFIX 0 C20 1 0.591133 0.636722 0.453253 11.00000 0.22963 0.17782 = 0.09063 -0.02062 0.06174 0.00307 AFIX 137 H20A 2 0.610114 0.615832 0.467698 11.00000 -1.50000 H20B 2 0.592853 0.643007 0.428353 11.00000 -1.50000 H20C 2 0.565547 0.626404 0.447644 11.00000 -1.50000 AFIX 0 C120 1 0.423910 1.104803 0.615148 11.00000 0.17279 0.13693 = 0.21397 0.04062 0.03968 0.04971 AFIX 3 H12D 2 0.433160 1.095183 0.642498 11.00000 -1.50000 H12E 2 0.399630 1.119303 0.607789 11.00000 -1.50000 H12F 2 0.442700 1.123473 0.612768 11.00000 -1.50000 AFIX 0 C119 1 0.417714 1.069481 0.589944 11.00000 0.13270 0.13622 = 0.14127 0.01844 0.04848 0.01413 C93 1 0.543464 0.299946 0.656813 11.00000 0.21575 0.12548 = 0.14390 -0.02436 0.03710 0.00851 AFIX 137 H93A 2 0.539223 0.270263 0.655723 11.00000 -1.50000 H93B 2 0.570903 0.305584 0.669646 11.00000 -1.50000 H93C 2 0.532807 0.311101 0.629926 11.00000 -1.50000 AFIX 0 C49 1 0.701800 0.803210 0.496507 11.00000 0.19912 0.20466 = 0.13267 -0.05273 0.08276 -0.07302 AFIX 137 H49A 2 0.688730 0.779314 0.500956 11.00000 -1.50000 H49B 2 0.720886 0.794063 0.487359 11.00000 -1.50000 H49C 2 0.683163 0.820958 0.476456 11.00000 -1.50000 AFIX 0 C1 1 0.759487 1.005872 0.879839 11.00000 0.11379 0.16836 = 0.17635 0.01757 -0.01037 -0.02858 AFIX 137 H1A 2 0.757402 0.993819 0.854939 11.00000 -1.50000 H1B 2 0.786411 1.010655 0.897244 11.00000 -1.50000 H1C 2 0.745652 1.031968 0.874445 11.00000 -1.50000 AFIX 0 C137 1 0.714875 0.568167 0.958674 11.00000 0.21338 0.19188 = 0.12175 0.03075 -0.00059 0.04108 AFIX 137 H13I 2 0.731084 0.563844 0.944654 11.00000 -1.50000 H13J 2 0.697451 0.544883 0.953824 11.00000 -1.50000 H13K 2 0.730888 0.570533 0.987083 11.00000 -1.50000 AFIX 0 C24 1 0.584331 1.179791 0.775828 11.00000 0.21598 0.13798 = 0.15313 0.01204 0.02144 0.00355 AFIX 137 H24A 2 0.561251 1.175806 0.780191 11.00000 -1.50000 H24B 2 0.589269 1.209193 0.775211 11.00000 -1.50000 H24C 2 0.606053 1.166823 0.797317 11.00000 -1.50000 AFIX 0 C124 1 0.323140 0.875749 0.544546 11.00000 0.14970 0.34612 = 0.12520 -0.02801 0.03622 -0.03041 AFIX 137 H12G 2 0.320816 0.851460 0.558847 11.00000 -1.50000 H12H 2 0.298126 0.882590 0.523574 11.00000 -1.50000 H12I 2 0.332509 0.898870 0.562907 11.00000 -1.50000 AFIX 0 C57 1 0.492858 0.836050 0.483320 11.00000 0.13854 0.17297 = 0.13229 0.03917 0.04217 -0.00896 C2 1 0.740019 0.998964 0.932949 11.00000 0.14444 0.18565 = 0.14533 -0.00366 -0.00282 0.01070 AFIX 137 H2A 2 0.758203 1.021654 0.942968 11.00000 -1.50000 H2B 2 0.745310 0.978545 0.953876 11.00000 -1.50000 H2C 2 0.714006 1.009430 0.924580 11.00000 -1.50000 AFIX 0 C123 1 0.342488 0.908483 0.503206 11.00000 0.13669 0.21609 = 0.19141 0.04810 -0.00869 0.01537 AFIX 137 H12J 2 0.345865 0.932032 0.520684 11.00000 -1.50000 H12K 2 0.316568 0.908737 0.482093 11.00000 -1.50000 H12L 2 0.360984 0.910102 0.491603 11.00000 -1.50000 AFIX 0 C125 1 0.340696 0.840574 0.493230 11.00000 0.15222 0.28624 = 0.19265 -0.00751 0.04890 0.01436 AFIX 137 H12M 2 0.354648 0.850348 0.478194 11.00000 -1.50000 H12N 2 0.313255 0.840964 0.476299 11.00000 -1.50000 H12O 2 0.348684 0.812512 0.502338 11.00000 -1.50000 AFIX 0 C130 1 0.459912 0.889481 0.442829 11.00000 0.21286 0.21825 = 0.20976 0.07376 0.06427 0.04094 AFIX 3 H13L 2 0.455622 0.885311 0.466649 11.00000 -1.50000 H13M 2 0.438881 0.905581 0.423609 11.00000 -1.50000 H13N 2 0.483992 0.904191 0.449769 11.00000 -1.50000 AFIX 0 C136 1 0.537775 1.173600 0.710831 11.00000 0.20036 0.13345 = 0.18630 0.01322 -0.00834 0.06002 AFIX 137 H13O 2 0.532135 1.169876 0.682844 11.00000 -1.50000 H13P 2 0.534722 1.202560 0.715883 11.00000 -1.50000 H13Q 2 0.520180 1.156947 0.717485 11.00000 -1.50000 AFIX 0 C45 1 0.773392 0.627344 0.572862 11.00000 0.21110 0.20170 = 0.14895 -0.00886 0.10207 -0.00642 AFIX 137 H45A 2 0.759358 0.602107 0.572160 11.00000 -1.50000 H45B 2 0.796551 0.620613 0.569455 11.00000 -1.50000 H45C 2 0.757279 0.645598 0.551490 11.00000 -1.50000 AFIX 0 C132 1 0.430231 0.695860 0.445335 11.00000 0.19563 0.26884 = 0.13956 0.05186 0.05526 0.00413 AFIX 3 H13R 2 0.441361 0.723040 0.446265 11.00000 -1.50000 H13S 2 0.410551 0.690690 0.418655 11.00000 -1.50000 H13T 2 0.450211 0.674940 0.452105 11.00000 -1.50000 AFIX 0 C122 1 0.420304 1.077148 0.548024 11.00000 0.19319 0.17480 = 0.16141 0.05906 0.05681 0.03457 AFIX 3 H12P 2 0.440894 1.097188 0.554224 11.00000 -1.50000 H12Q 2 0.396474 1.088748 0.528484 11.00000 -1.50000 H12R 2 0.426614 1.052238 0.537214 11.00000 -1.50000 AFIX 0 C128 1 0.464783 0.845758 0.439339 11.00000 0.22034 0.23650 = 0.22754 -0.00004 0.08667 -0.01542 C46 1 0.822632 0.625930 0.634230 11.00000 0.16304 0.18756 = 0.20107 -0.01031 0.09221 0.02324 AFIX 3 H46A 2 0.835312 0.638280 0.660530 11.00000 -1.50000 H46B 2 0.839182 0.628320 0.620350 11.00000 -1.50000 H46C 2 0.817512 0.596930 0.636840 11.00000 -1.50000 AFIX 0 C48 1 0.733318 0.872729 0.530974 11.00000 0.20909 0.23820 = 0.17053 0.01746 0.11539 -0.05633 AFIX 3 H48A 2 0.710508 0.890029 0.522654 11.00000 -1.50000 H48B 2 0.743268 0.873489 0.510774 11.00000 -1.50000 H48C 2 0.752758 0.882979 0.556054 11.00000 -1.50000 AFIX 0 C25 1 0.596925 1.182035 0.715100 11.00000 0.21492 0.17165 = 0.22030 0.00823 0.06182 -0.01928 AFIX 137 H25A 2 0.624672 1.180737 0.730140 11.00000 -1.50000 H25B 2 0.588673 1.210738 0.711742 11.00000 -1.50000 H25C 2 0.589797 1.169428 0.689104 11.00000 -1.50000 AFIX 0 C5 1 0.830721 0.644138 0.883871 11.00000 0.16616 0.24118 = 0.17109 -0.03572 -0.01323 0.04398 AFIX 137 H5A 2 0.857142 0.636568 0.900824 11.00000 -1.50000 H5B 2 0.815984 0.645468 0.899759 11.00000 -1.50000 H5C 2 0.830277 0.670975 0.871871 11.00000 -1.50000 AFIX 0 C138 1 0.636904 0.691959 0.482837 11.00000 0.23551 0.19306 = 0.13353 0.00468 0.08158 -0.03213 AFIX 137 H13U 2 0.648080 0.708764 0.506783 11.00000 -1.50000 H13V 2 0.633464 0.708714 0.459767 11.00000 -1.50000 H13W 2 0.653954 0.668964 0.484861 11.00000 -1.50000 AFIX 0 C127 1 0.428197 0.824320 0.424401 11.00000 0.27503 0.29527 = 0.22702 0.03344 0.09642 -0.06628 AFIX 137 H12S 2 0.431323 0.796640 0.415975 11.00000 -1.50000 H12T 2 0.409494 0.839404 0.401862 11.00000 -1.50000 H12U 2 0.419239 0.822540 0.445348 11.00000 -1.50000 AFIX 0 C66 1 0.806129 0.578855 0.872164 11.00000 0.17178 0.24444 = 0.20813 0.05548 0.03978 0.04023 AFIX 137 H66A 2 0.798536 0.555275 0.854222 11.00000 -1.50000 H66B 2 0.785450 0.585849 0.879755 11.00000 -1.50000 H66C 2 0.829120 0.571964 0.895847 11.00000 -1.50000 AFIX 0 C129 1 0.481861 0.839803 0.412007 11.00000 0.27876 0.28519 = 0.20252 0.02685 0.06044 -0.03758 AFIX 3 H12V 2 0.503971 0.857683 0.417797 11.00000 -1.50000 H12W 2 0.466341 0.839023 0.383407 11.00000 -1.50000 H12X 2 0.490651 0.812063 0.421607 11.00000 -1.50000 AFIX 0 C47 1 0.752413 0.803541 0.563191 11.00000 0.17675 0.20615 = 0.17793 -0.03121 0.07593 -0.03630 AFIX 137 H47A 2 0.761913 0.815816 0.589587 11.00000 -1.50000 H47B 2 0.773093 0.802373 0.554541 11.00000 -1.50000 H47C 2 0.743167 0.775742 0.564043 11.00000 -1.50000 AFIX 0 O2 3 0.537528 0.921943 0.608541 11.00000 0.22054 0.14019 = 0.12086 0.03323 0.08597 0.05478 O3 3 0.664514 0.907389 0.738633 11.00000 0.11823 0.10489 = 0.33967 -0.07309 0.09909 -0.02665 O5 3 0.655410 0.551018 0.744939 11.00000 0.13466 0.17398 = 0.33488 0.15000 0.13447 0.07369 O4 3 0.560406 0.570300 0.607885 11.00000 0.34407 0.11734 = 0.16831 -0.04886 0.15833 -0.09070 O6 3 0.609935 0.552441 0.673737 0.63893 0.13040 0.16639 = 0.23764 -0.02449 0.06514 -0.04615 O7 3 0.603643 0.928940 0.665990 0.77621 0.23755 0.15617 = 0.17636 -0.08331 0.13542 -0.06635 AFIX 6 O8 3 0.396614 0.680086 0.636851 11.00000 0.19596 0.21007 = 0.22436 -0.01107 0.09424 -0.02655 H8A 2 0.414908 0.678594 0.660537 11.00000 -1.50000 H8B 2 0.405149 0.672487 0.619681 11.00000 -1.50000 AFIX 6 O9 3 0.629898 0.748850 0.836516 11.00000 0.18543 0.19512 = 0.21948 0.01275 0.08865 -0.02263 H9C 2 0.623411 0.757075 0.855040 11.00000 -1.50000 H9D 2 0.609605 0.741384 0.815953 11.00000 -1.50000 AFIX 6 O11 3 0.438991 0.729196 0.605958 11.00000 0.27094 0.24553 = 0.26006 0.02236 0.14083 0.02785 H11F 2 0.463447 0.733357 0.618181 11.00000 -1.50000 H11G 2 0.431486 0.726360 0.624772 11.00000 -1.50000 AFIX 6 O10 3 0.589163 0.796906 0.867249 11.00000 0.22718 0.25166 = 0.29320 -0.03527 0.11930 0.00336 H10F 2 0.585183 0.809304 0.885838 11.00000 -1.50000 H10G 2 0.576569 0.811373 0.846151 11.00000 -1.50000 AFIX 0 HKLF 4 REM 2_a.res in C2/c REM wR2 = 0.3708, GooF = S = 0.992, Restrained GooF = 1.009 for all data REM R1 = 0.1242 for 15975 Fo > 4sig(Fo) and 0.1727 for all 28360 data REM 2094 parameters refined using 369 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.981, deepest hole -0.471, 1-sigma level 0.087 Q1 1 0.5145 0.6683 0.6906 11.00000 0.05 0.98 Q2 1 0.4619 0.6543 0.6991 11.00000 0.05 0.95 Q3 1 0.5189 0.7950 0.6855 11.00000 0.05 0.94 Q4 1 0.5570 0.8190 0.7549 11.00000 0.05 0.89 Q5 1 0.5000 0.7363 0.7500 10.50000 0.05 0.88 Q6 1 0.5584 0.6490 0.7478 11.00000 0.05 0.79 Q7 1 0.5868 0.7198 0.7572 11.00000 0.05 0.77 Q8 1 0.5307 0.9410 0.5784 11.00000 0.05 0.77 Q9 1 0.5696 0.6679 0.7500 11.00000 0.05 0.73 Q10 1 0.3314 0.8327 0.5388 11.00000 0.05 0.68 Q11 1 0.4842 0.9232 0.4527 11.00000 0.05 0.68 Q12 1 0.5586 0.6284 0.6608 11.00000 0.05 0.61 Q13 1 0.4286 0.8986 0.4504 11.00000 0.05 0.60 Q14 1 0.3240 0.9129 0.5395 11.00000 0.05 0.58 Q15 1 0.6864 0.5396 0.7571 11.00000 0.05 0.57 Q16 1 0.5716 0.8042 0.7275 11.00000 0.05 0.57 Q17 1 0.8138 0.6086 0.8921 11.00000 0.05 0.57 Q18 1 0.5062 0.7258 0.6510 11.00000 0.05 0.56 Q19 1 0.6096 0.8500 0.7192 11.00000 0.05 0.55 Q20 1 0.6882 0.9316 0.7525 11.00000 0.05 0.55 ; _shelx_res_checksum 20234 _shelx_fab_file ; -43 1 17 0.4733 0.0882 -43 1 18 -4.0204 0.1516 -42 0 10 0.7974 0.1933 -42 0 12 2.1488 -0.7461 -42 0 14 7.3978 1.4383 -42 0 16 -3.2462 -1.7923 -42 0 18 10.8261 0.7422 -42 0 20 4.1150 0.5199 -42 0 22 25.6210 -0.6884 -42 0 24 17.1159 0.1916 -42 2 10 12.7531 1.0224 -42 2 11 9.1583 0.1294 -42 2 12 1.7516 -0.6962 -42 2 13 10.6027 0.5728 -42 2 14 6.6715 0.8464 -42 2 15 13.2985 -0.6420 -42 2 16 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8 0 1.2069 0.6208 36 8 1 5.7164 -0.1438 36 8 2 5.4404 -0.7297 36 8 3 2.2349 0.6690 36 8 4 -6.0647 0.0133 36 10 0 7.6471 0.4725 36 10 1 5.6099 -0.3207 36 10 2 12.3539 -0.4099 36 10 3 1.7885 0.0710 36 12 0 5.7873 0.0946 36 12 1 2.2626 -0.1483 36 14 0 -9.2204 -0.1016 37 1 0 -5.0384 0.3201 37 1 1 15.0722 0.4230 37 1 2 -1.4664 0.5193 37 1 3 4.8743 -0.2424 37 1 4 2.9528 -1.1690 37 3 0 -8.6246 0.2274 37 3 1 -5.5556 0.6615 37 3 2 -2.9130 0.1130 37 3 3 2.8706 -1.3971 37 5 0 3.2707 0.2688 37 5 1 0.2254 -0.0973 37 5 2 -13.6336 0.4155 37 5 3 -0.1331 -0.5454 37 7 0 -10.7317 -0.3282 37 7 1 -12.1331 -0.0835 37 7 2 2.8828 0.1370 37 9 0 -7.7298 0.7728 37 9 1 -0.7505 -0.3877 37 11 0 -4.3953 0.1926 38 0 0 -2.1234 -1.1098 38 0 2 7.9431 -1.3001 38 2 0 9.8088 0.2445 38 2 1 1.1464 1.8507 38 2 2 -10.6699 -0.2147 38 4 0 7.6525 0.1235 38 4 1 12.7520 -0.3044 38 6 0 11.8718 -0.0290 38 6 1 -5.4586 -0.8744 38 8 0 20.1216 -1.2211 39 1 0 9.2104 0.8324 0 0 0 0.0 0.0 ; _shelx_fab_checksum 49219 _olex2_submission_special_instructions 'No special instructions were received' ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-1-HFa-a _database_code_depnum_ccdc_archive 'CCDC 2180762' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2023-08-09 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; # start Validation Reply Form _vrf_PLAT420_Ti16L4-1-HFa-a ; PROBLEM: D-H Bond Without Acceptor O5 --H5D . Please Check. RESPONSE: Free water molecules cannot find hydrogen receptors. ; _vrf_PLAT417_Ti16L4-1-HFa-a ; PROBLEM: Short Inter D-H..H-D H00A ..H4D . 2.00 Ang. x,y,z = 1_555 Check . RESPONSE: H4D comes from free water molecules with high thermal shock. ; _vrf_PLAT936_Ti16L4-1-HFa-a ; PROBLEM: The Embedded .res File Includes a DAMP Command . 10000.0 Report RESPONSE: The vibration of solvent molecules is too large to converge, so we used the DAMP command. ; # end Validation Reply Form _audit_creation_date 2023-03-28 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C380 H452 N2 O72 Ti16, C2 H3 N, 19[H2O], 14[H2O]' _chemical_formula_sum 'C382 H479 N3 O80 Ti16' _chemical_formula_weight 7159.05 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 37.993(4) _cell_length_b 33.265(4) _cell_length_c 37.218(4) _cell_angle_alpha 90 _cell_angle_beta 113.350(5) _cell_angle_gamma 90 _cell_volume 43184(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9968 _cell_measurement_temperature 173 _cell_measurement_theta_max 54.47 _cell_measurement_theta_min 3.50 _shelx_estimated_absorpt_T_max 0.591 _shelx_estimated_absorpt_T_min 0.441 _exptl_absorpt_coefficient_mu 1.960 _exptl_absorpt_correction_T_max 0.7508 _exptl_absorpt_correction_T_min 0.6138 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1634 before and 0.0862 after correction. The Ratio of minimum to maximum transmission is 0.8175. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.101 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 15136 _exptl_crystal_recrystallization_method ? _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1126 _diffrn_reflns_av_unetI/netI 0.0975 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 46 _diffrn_reflns_limit_h_min -46 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_limit_l_min -45 _diffrn_reflns_number 225584 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 55.000 _diffrn_reflns_theta_min 2.376 _diffrn_ambient_temperature 173 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 2.86 _diffrn_source_power 0.1997996 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 69.86 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 25647 _reflns_number_total 40988 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 1.585 _refine_diff_density_min -0.875 _refine_diff_density_rms 0.083 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2396 _refine_ls_number_reflns 40988 _refine_ls_number_restraints 559 _refine_ls_R_factor_all 0.1283 _refine_ls_R_factor_gt 0.0920 _refine_ls_restrained_S_all 1.095 _refine_ls_shift/su_max 0.058 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1698P)^2^+41.1061P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2646 _refine_ls_wR_factor_ref 0.2941 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Restrained distances C9-C10 2.2 with sigma of 0.01 H00A-H4D 2 with sigma of 0.01 C1-C2 1.55 with sigma of 0.01 C2-N3 1.25 with sigma of 0.01 C12-C13 1.45 with sigma of 0.01 C13-C14 1.45 with sigma of 0.01 C21-C47 2.2 with sigma of 0.01 C6-C33 2.2 with sigma of 0.01 C5-C33 1.45 with sigma of 0.01 H21B-H63B 2 with sigma of 0.01 C03R-C55 \\sim C03R-C25 with sigma of 0.02 C03R-C56 \\sim C03R-C42 with sigma of 0.02 C03R-C57 \\sim C03R-C15 with sigma of 0.02 3. Rigid bond restraints C28 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 4. Uiso/Uaniso restraints and constraints C43 \\sim C45 \\sim C49 \\sim C50: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C1 \\sim C2 \\sim N3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O63 \\sim C12 \\sim C13 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C13 \\sim C19 \\sim O2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C28 \\sim C37A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C23 \\sim C46 \\sim C48 \\sim C51: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C53 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C44 \\sim C63 \\sim C21 \\sim C64 \\sim C47: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C27 \\sim C41: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C5 \\sim C6 \\sim C33 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C38 \\sim C40 \\sim C59 \\sim C3: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A Uanis(C14) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C38B) \\sim Ueq, Uanis(C37B) \\sim Ueq, Uanis(C36B) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(N38) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 5. Others Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=1-FVAR(1) Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(1) Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)= Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(2) Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)= Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(2) Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)= Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(3) Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)= Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3) Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)= Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(4) Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)= Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(4) Sof(O1A)=1-FVAR(5) Sof(O2)=FVAR(5) Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37B)=Sof(H37D)=Sof(H37E)= Sof(H37F)=Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(6) Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37A)=Sof(H37A)=Sof(H37B)= Sof(H37C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(6) Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(7) Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(7) Fixed Sof: C1(0.5) H1C(0.5) H1D(0.5) H1E(0.5) C2(0.5) N3(0.5) 6.a Riding coordinates: C43(H43A,H43B,H43C), C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C38A(H38A, H38B,H38C), C47(H47A,H47B,H47C), C37B(H37D,H37E,H37F), C6(H6A,H6B,H6C), C33A(H33D,H33E,H33F), C36(H36G,H36H,H36I) 6.b Free rotating group: O4(H4D,H4E), O6(H6D,H6E), O3(H3A,H3B), O5(H5A,H5B) 6.c Rotating group: O00V(H00A,H00B), O1(H1A,H1B) 6.d Ternary CH refined with riding coordinates: C04R(H04R), C13(H13) 6.e Secondary CH2 refined with riding coordinates: C02K(H02A,H02B), C02R(H02C,H02D), C02S(H02E,H02G), C02U(H02H,H02I), C03D(H03A, H03B), C03E(H03C,H03D), C03I(H03E,H03G), C03M(H03I,H03J), C7(H7A,H7B), C034(H03K,H03L), C041(H04,HC), C047(H1,HD), C74(H74A,H74B), C75(H75A,H75B), C78(H78A,H78B), C81(H81A,H81B) 6.f Aromatic/amide H refined with riding coordinates: C02F(H02F), C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C03F(H03F), C03H(H03H), C03N(H03N), C03P(H03P), C03S(H03S), C03W(H03W), C03Y(H03Y), C04C(H04C), C04D(H04D), C04P(H04P), C04U(H04U), C17(H17), C18(H18), C24(H24), C26(H26), C026(H026), C031(H031), C033(H033), C035(H035), C036(H036), C038(H038), C043(H043), C044(H044), C049(H049), C70(H70), C73(H73), C79(H79) 6.g Idealised Me refined as rotating group: C04L(H04A,H04B,H04E), C04O(H04F,H04G,H04H), C04Q(H04I,H04J,H04K), C04S(H04L, H04M,H04N), C04T(H04O,H04Q,H04S), C04X(H04T,H04V,H04W), C04Y(H04X,H04Y,H), C04Z(H04Z,HA,HB), C05A(H05A,H05B,H05C), C05D(H05D,H05E,H05F), C05E(H05G,H05H, H05I), C05G(H05J,H05K,H05L), C05J(H05M,H05N,H05O), C4(H4A,H4B,H4C), C11(H11A, H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C21(H21A,H21B,H21C), C63(H63A,H63B, H63C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A, H49B,H49C), C050(H05P,H05Q,H05R), C051(H05S,H05T,H05U), C055(H05V,H05W,H05X), C057(H05Y,HE,HF), C059(H05Z,HG,HH), C58(H58A,H58B,H58C), C32(H32A,H32B,H32C), C39(H39A,H39B,H39C), C65(H65A,H65B,H65C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C64(H64A,H64B,H64C), C55(H55A,H55B,H55C), C56(H56A,H56B, H56C), C57(H57A,H57B,H57C), C61(H61A,H61B,H61C), C1A(H1AA,H1AB,H1AC), C31(H31A, H31B,H31C), C3A(H3AA,H3AB,H3AC), C35(H35A,H35B,H35C), C6A(H6AA,H6AB,H6AC), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C42(H42A,H42B,H42C), C36B(H36D,H36E, H36F), C38B(H38D,H38E,H38F), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C59(H59A,H59B,H59C), C38(H38G,H38H,H38I), C40(H40A,H40B,H40C), C1(H1C,H1D,H1E) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti 0.43389(2) 0.06431(2) 0.26442(2) 0.04144(8) Uani 1 1 d . . . . . Ti2 Ti 0.45151(2) 0.10622(2) 0.34813(2) 0.04531(9) Uani 1 1 d . . . . . Ti3 Ti 0.38073(2) 0.14591(2) 0.28440(2) 0.04604(9) Uani 1 1 d . . . . . Ti4 Ti 0.39788(2) 0.19235(2) 0.36294(2) 0.04428(9) Uani 1 1 d . . . . . Ti5 Ti 0.35169(2) 0.34650(2) 0.30883(2) 0.05044(10) Uani 1 1 d . . . . . Ti6 Ti 0.42957(2) 0.39380(2) 0.34968(2) 0.06181(12) Uani 1 1 d . . . . . Ti7 Ti 0.38581(2) 0.43153(2) 0.26879(2) 0.07612(14) Uani 1 1 d . . . . . Ti8 Ti 0.46999(2) 0.47079(2) 0.30732(2) 0.06072(12) Uani 1 1 d . . . . . O00A O 0.41863(3) 0.15376(3) 0.34013(3) 0.0439(3) Uani 1 1 d . . . . . O00B O 0.46891(3) 0.06007(3) 0.32507(3) 0.0448(3) Uani 1 1 d . . . . . O00C O 0.47390(3) 0.02521(3) 0.25734(3) 0.0457(3) Uani 1 1 d . . . . . O00D O 0.35171(3) 0.17625(3) 0.31035(3) 0.0463(3) Uani 1 1 d . . . . . O00E O 0.41874(3) 0.10808(3) 0.28660(3) 0.0450(3) Uani 1 1 d . . . . . O00F O 0.35949(3) 0.23787(3) 0.36425(3) 0.0492(4) Uani 1 1 d . . . . . O00G O 0.40905(3) 0.23924(3) 0.33136(3) 0.0482(3) Uani 1 1 d . . . . . O00H O 0.38836(3) 0.30037(4) 0.30700(3) 0.0518(4) Uani 1 1 d . . . . . O00I O 0.40403(3) 0.06981(3) 0.21214(3) 0.0479(4) Uani 1 1 d . . . . . O00J O 0.49540(3) 0.13730(4) 0.35735(3) 0.0503(4) Uani 1 1 d . . . . . O00K O 0.33945(3) 0.29991(3) 0.34047(3) 0.0516(4) Uani 1 1 d . . . . . O00L O 0.43962(3) 0.20990(4) 0.40544(3) 0.0501(4) Uani 1 1 d . . . . . O00M O 0.40810(3) 0.02107(3) 0.27034(3) 0.0482(3) Uani 1 1 d . . . . . O00N O 0.39351(3) 0.36215(4) 0.36545(3) 0.0537(4) Uani 1 1 d . . . . . O00O O 0.38272(3) 0.38450(4) 0.29879(4) 0.0554(4) Uani 1 1 d . . . . . O00P O 0.38030(3) 0.16258(4) 0.39210(3) 0.0511(4) Uani 1 1 d . . . . . O00Q O 0.35237(3) 0.09772(4) 0.29256(4) 0.0542(4) Uani 1 1 d . . . . . O00R O 0.34709(3) 0.15390(4) 0.23516(3) 0.0527(4) Uani 1 1 d . . . . . O00S O 0.44075(3) 0.42908(4) 0.31512(4) 0.0589(4) Uani 1 1 d . . . . . O00T O 0.48818(3) 0.50999(4) 0.27337(4) 0.0609(4) Uani 1 1 d . . . . . O00U O 0.40132(3) 0.07052(4) 0.34316(3) 0.0540(4) Uani 1 1 d . . . . . O00V O 0.41049(3) 0.19060(4) 0.27064(3) 0.0554(4) Uani 1 1 d . . . . . H00A H 0.433747 0.192761 0.289346 0.083 Uiso 1 1 d DR U . . . H00B H 0.400007 0.214345 0.270793 0.083 Uiso 1 1 d R U . . . O00W O 0.41545(3) 0.47791(4) 0.26102(4) 0.0616(4) Uani 1 1 d . . . . . O00X O 0.31847(3) 0.33012(4) 0.25997(4) 0.0575(4) Uani 1 1 d . . . . . O00Y O 0.46740(3) 0.08988(4) 0.39725(4) 0.0593(4) Uani 1 1 d . . . . . O00Z O 0.46001(4) 0.51420(4) 0.33037(4) 0.0637(5) Uani 1 1 d . . . . . O009 O 0.52641(3) 0.10401(3) 0.24346(3) 0.0446(3) Uani 1 1 d . . . . . O010 O 0.51265(3) 0.43073(4) 0.22708(4) 0.0662(5) Uani 1 1 d . . . . . O011 O 0.31604(3) 0.37648(4) 0.31650(4) 0.0573(4) Uani 1 1 d . . . . . O012 O 0.51744(4) 0.46305(4) 0.34615(5) 0.0769(5) Uani 1 1 d . . . . . O013 O 0.38344(4) 0.40420(5) 0.22554(4) 0.0796(5) Uani 1 1 d . . . . . C62 C 0.29128(4) 0.16372(5) 0.31669(5) 0.0502(5) Uani 1 1 d . . . . . O63 O 0.33692(5) 0.45078(6) 0.24249(6) 0.1023(6) Uani 1 1 d . U . . . O64 O 0.37389(5) 0.46729(5) 0.31394(6) 0.0979(7) Uani 1 1 d . . . . . O65 O 0.41402(6) 0.43943(5) 0.37194(5) 0.1017(7) Uani 1 1 d . . . . . C01A C 0.38834(4) 0.26943(5) 0.32589(5) 0.0487(5) Uani 1 1 d . . . . . C01B C 0.29487(4) 0.20887(5) 0.26650(5) 0.0489(5) Uani 1 1 d . . . . . C01D C 0.500000 0.49334(8) 0.250000 0.0635(10) Uani 1 2 d S T P . . C01F C 0.30908(5) 0.21142(5) 0.20516(5) 0.0497(5) Uani 1 1 d . . . . . C01J C 0.32750(5) 0.17611(5) 0.20268(5) 0.0489(5) Uani 1 1 d . . . . . C01K C 0.41031(4) -0.01955(5) 0.26978(5) 0.0501(5) Uani 1 1 d . . . . . C01O C 0.36803(5) 0.05777(5) 0.18734(5) 0.0523(6) Uani 1 1 d . . . . . C01Q C 0.39795(5) -0.03887(6) 0.23383(6) 0.0558(6) Uani 1 1 d . . . . . C01R C 0.42603(5) -0.04014(6) 0.30558(6) 0.0543(6) Uani 1 1 d . . . . . C01S C 0.49719(5) 0.18396(5) 0.45158(5) 0.0515(5) Uani 1 1 d . . . . . C01T C 0.31226(4) 0.18310(5) 0.29714(5) 0.0472(5) Uani 1 1 d . . . . . C01X C 0.45923(5) 0.19528(5) 0.44202(5) 0.0479(5) Uani 1 1 d . . . . . C02B C 0.30030(5) 0.38841(6) 0.37057(6) 0.0600(6) Uani 1 1 d . . . . . C02C C 0.36630(5) 0.18685(6) 0.44564(6) 0.0579(6) Uani 1 1 d . . . . . C02E C 0.25609(5) 0.35247(6) 0.31302(6) 0.0594(6) Uani 1 1 d . . . . . C02F C 0.51393(5) -0.03267(6) 0.37603(5) 0.0573(6) Uani 1 1 d . . . . . H02F H 0.506792 -0.057977 0.382893 0.069 Uiso 1 1 calc R U . . . C02G C 0.44197(5) 0.19314(6) 0.46883(5) 0.0555(6) Uani 1 1 d . . . . . C02H C 0.39086(5) 0.54521(6) 0.24341(6) 0.0614(6) Uani 1 1 d . . . . . C02I C 0.28596(5) 0.34706(6) 0.23364(5) 0.0568(6) Uani 1 1 d . . . . . C02J C 0.29029(5) 0.37284(6) 0.33314(6) 0.0561(6) Uani 1 1 d . . . . . C02K C 0.30787(5) 0.13339(5) 0.34960(5) 0.0540(5) Uani 1 1 d . . . . . H02A H 0.331051 0.121209 0.348169 0.065 Uiso 1 1 calc R U . . . H02B H 0.288920 0.111635 0.345698 0.065 Uiso 1 1 calc R U . . . C02L C 0.25287(5) 0.35028(7) 0.24147(6) 0.0666(7) Uani 1 1 d . . . . . C02M C 0.56215(5) 0.01253(6) 0.37639(6) 0.0581(6) Uani 1 1 d . . . . . H02M H 0.588406 0.018761 0.383123 0.070 Uiso 1 1 calc R U . . . C02N C 0.25216(5) 0.17308(6) 0.30276(6) 0.0633(6) Uani 1 1 d . . . . . H02N H 0.237479 0.160569 0.315177 0.076 Uiso 1 1 calc R U . . . C02O C 0.51787(5) 0.16881(7) 0.48915(6) 0.0630(7) Uani 1 1 d . . . . . H02O H 0.543579 0.160355 0.495829 0.076 Uiso 1 1 calc R U . . . C02P C 0.27367(6) 0.38448(6) 0.38781(6) 0.0670(7) Uani 1 1 d . . . . . H02P H 0.279801 0.395050 0.413301 0.080 Uiso 1 1 calc R U . . . C02Q C 0.58059(5) 0.15988(6) 0.44657(5) 0.0570(6) Uani 1 1 d . . . . . H02Q H 0.588099 0.177559 0.468377 0.068 Uiso 1 1 calc R U . . . C02R C 0.35460(5) 0.13000(5) 0.16648(5) 0.0556(6) Uani 1 1 d . . . . . H02C H 0.379009 0.133669 0.189525 0.067 Uiso 1 1 calc R U . . . H02D H 0.360220 0.133713 0.142893 0.067 Uiso 1 1 calc R U . . . C02S C 0.38886(6) -0.01619(6) 0.19619(5) 0.0594(6) Uani 1 1 d . . . . . H02E H 0.381668 -0.036452 0.175008 0.071 Uiso 1 1 calc R U . . . H02G H 0.413130 -0.003821 0.197755 0.071 Uiso 1 1 calc R U . . . C02U C 0.24940(6) 0.32972(7) 0.27571(6) 0.0647(7) Uani 1 1 d . . . . . H02H H 0.267477 0.306772 0.282821 0.078 Uiso 1 1 calc R U . . . H02I H 0.223261 0.318214 0.266424 0.078 Uiso 1 1 calc R U . . . C02V C 0.42976(6) 0.57679(6) 0.30956(6) 0.0717(8) Uani 1 1 d . . . . . C02W C 0.30290(6) 0.17462(7) 0.44463(6) 0.0671(6) Uani 1 1 d . . . . . C02X C 0.35849(5) 0.01651(6) 0.18260(6) 0.0627(7) Uani 1 1 d . . . . . C02Y C 0.30427(6) 0.18316(6) 0.13265(6) 0.0641(7) Uani 1 1 d . . . . . C02Z C 0.23365(5) 0.19886(6) 0.27267(6) 0.0613(6) Uani 1 1 d . . . . . C03A C 0.46313(6) 0.55436(6) 0.32996(6) 0.0701(7) Uani 1 1 d . . . . . C03B C 0.28697(5) 0.36072(6) 0.19806(6) 0.0618(6) Uani 1 1 d . . . . . C03C C 0.28291(6) 0.21673(6) 0.13376(6) 0.0683(7) Uani 1 1 d . . . . . C03D C 0.44955(5) 0.30724(6) 0.41560(6) 0.0622(7) Uani 1 1 d . . . . . H03A H 0.439349 0.307198 0.386646 0.075 Uiso 1 1 calc R U . . . H03B H 0.450608 0.278945 0.424219 0.075 Uiso 1 1 calc R U . . . C03E C 0.33908(6) 0.40668(6) 0.39144(6) 0.0664(7) Uani 1 1 d . . . . . H03C H 0.337169 0.428439 0.408725 0.080 Uiso 1 1 calc R U . . . H03D H 0.347461 0.418936 0.371894 0.080 Uiso 1 1 calc R U . . . C03F C 0.29287(5) 0.15564(6) 0.40834(6) 0.0636(6) Uani 1 1 d . . . . . H03F H 0.267615 0.145338 0.395552 0.076 Uiso 1 1 calc R U . . . C03G C 0.49056(6) 0.32390(6) 0.43129(7) 0.0698(8) Uani 1 1 d . . . . . C03H C 0.42275(7) 0.32283(7) 0.46551(6) 0.0776(8) Uani 1 1 d . . . . . H03H H 0.441191 0.304646 0.482387 0.093 Uiso 1 1 calc R U . . . C03I C 0.39317(6) 0.55530(7) 0.28405(6) 0.0673(7) Uani 1 1 d . . . . . H03E H 0.391102 0.530100 0.297237 0.081 Uiso 1 1 calc R U . . . H03G H 0.371009 0.572447 0.281534 0.081 Uiso 1 1 calc R U . . . C03J C 0.41534(6) -0.10315(6) 0.26944(7) 0.0722(8) Uani 1 1 d . . . . . C03L C 0.50228(6) 0.16560(7) 0.51719(6) 0.0685(7) Uani 1 1 d . . . . . C03M C 0.41043(5) 0.46016(6) 0.18419(6) 0.0629(7) Uani 1 1 d . . . . . H03I H 0.424269 0.464822 0.166940 0.076 Uiso 1 1 calc R U . . . H03J H 0.428324 0.446675 0.208195 0.076 Uiso 1 1 calc R U . . . C03N C 0.38413(6) 0.52997(7) 0.16694(7) 0.0744(8) Uani 1 1 d . . . . . H03N H 0.382497 0.524852 0.141218 0.089 Uiso 1 1 calc R U . . . C03O C 0.36373(5) 0.40691(7) 0.18579(7) 0.0694(7) Uani 1 1 d . . . . . C03P C 0.25407(6) 0.38076(8) 0.17181(7) 0.0769(8) Uani 1 1 d . . . . . H03P H 0.254381 0.390986 0.148108 0.092 Uiso 1 1 calc R U . . . C03Q C 0.37650(5) 0.43245(7) 0.16337(6) 0.0653(7) Uani 1 1 d . . . . . C03R C 0.64811(5) 0.13084(7) 0.47534(6) 0.0763(8) Uani 1 1 d D . . . . C03S C 0.30446(6) 0.07542(7) 0.14343(7) 0.0875(9) Uani 1 1 d . . . . . H03S H 0.286323 0.095521 0.129785 0.105 Uiso 1 1 calc R U . . . C03T C 0.20891(6) 0.36101(7) 0.38699(6) 0.0727(7) Uani 1 1 d . . . . . C03U C 0.33310(5) 0.37983(7) 0.16579(6) 0.0668(7) Uani 1 1 d . . . . . C03V C 0.37201(6) 0.56622(7) 0.17502(7) 0.0808(8) Uani 1 1 d . . . . . C03W C 0.37660(6) 0.57382(7) 0.21385(7) 0.0734(8) Uani 1 1 d . . . . . H03W H 0.369674 0.599505 0.220127 0.088 Uiso 1 1 calc R U . . . C03X C 0.55776(6) 0.31928(6) 0.47625(7) 0.0764(8) Uani 1 1 d . . . . . C03Y C 0.37213(7) 0.36791(7) 0.45335(6) 0.0815(8) Uani 1 1 d . . . . . H03Y H 0.354846 0.381268 0.462064 0.098 Uiso 1 1 calc R U . . . C03Z C 0.53685(6) 0.36893(6) 0.42386(8) 0.0859(9) Uani 1 1 d . . . . . C04A C 0.19114(5) 0.20839(7) 0.26045(8) 0.0865(9) Uani 1 1 d . . . . . C04B C 0.32765(6) 0.40758(9) 0.10263(7) 0.0866(9) Uani 1 1 d . . . . . C04C C 0.31587(6) 0.38103(8) 0.12478(7) 0.0789(8) Uani 1 1 d . . . . . H04C H 0.295369 0.363067 0.111535 0.095 Uiso 1 1 calc R U . . . C04D C 0.56517(6) 0.35001(6) 0.45514(8) 0.0831(9) Uani 1 1 d . . . . . H04D H 0.590954 0.358538 0.462482 0.100 Uiso 1 1 calc R U . . . C44 C 0.41793(8) -0.14905(7) 0.26927(8) 0.0946(10) Uani 1 1 d . U . . . C04H C 0.52719(7) 0.14993(9) 0.55863(7) 0.0893(9) Uani 1 1 d . . . . . C04I C 0.58384(6) -0.05532(7) 0.41261(7) 0.0805(8) Uani 1 1 d . . . . . C04J C 0.39825(8) 0.34119(7) 0.47898(6) 0.0852(9) Uani 1 1 d . . . . . C04L C 0.16825(6) 0.16717(9) 0.24904(11) 0.1264(14) Uani 1 1 d . . . . . H04A H 0.172154 0.154964 0.226931 0.190 Uiso 1 1 calc R U . . . H04B H 0.140864 0.172276 0.241648 0.190 Uiso 1 1 calc R U . . . H04E H 0.177621 0.148855 0.271485 0.190 Uiso 1 1 calc R U . . . C04N C 0.29290(6) 0.03599(7) 0.13941(9) 0.1061(11) Uani 1 1 d . . . . . C04O C 0.29000(7) 0.19987(9) 0.50326(7) 0.0977(9) Uani 1 1 d . . . . . H04F H 0.310795 0.183507 0.521659 0.147 Uiso 1 1 calc R U . . . H04G H 0.269785 0.203096 0.513135 0.147 Uiso 1 1 calc R U . . . H04H H 0.299993 0.226348 0.500548 0.147 Uiso 1 1 calc R U . . . C04P C 0.43267(8) 0.61797(7) 0.31063(9) 0.1063(11) Uani 1 1 d . . . . . H04P H 0.410286 0.633530 0.297328 0.128 Uiso 1 1 calc R U . . . C04Q C 0.62357(6) -0.04077(9) 0.42095(9) 0.1067(11) Uani 1 1 d . . . . . H04I H 0.626736 -0.037226 0.396261 0.160 Uiso 1 1 calc R U . . . H04J H 0.642195 -0.060533 0.437229 0.160 Uiso 1 1 calc R U . . . H04K H 0.627793 -0.015015 0.434818 0.160 Uiso 1 1 calc R U . . . C04R C 0.46768(7) 0.06270(8) 0.42663(7) 0.0903(9) Uani 1 1 d . . . . . H04R H 0.455003 0.037416 0.413135 0.108 Uiso 1 1 calc R U . . . C04S C 0.26073(7) 0.13581(10) 0.46873(7) 0.1120(10) Uani 1 1 d . . . . . H04L H 0.252112 0.120954 0.443990 0.168 Uiso 1 1 calc R U . . . H04M H 0.239704 0.137564 0.477613 0.168 Uiso 1 1 calc R U . . . H04N H 0.282496 0.121775 0.488493 0.168 Uiso 1 1 calc R U . . . C04T C 0.22275(8) 0.37919(9) 0.42815(7) 0.0986(10) Uani 1 1 d . . . . . H04O H 0.245059 0.364156 0.445863 0.148 Uiso 1 1 calc R U . . . H04Q H 0.202126 0.377681 0.437640 0.148 Uiso 1 1 calc R U . . . H04S H 0.229901 0.407367 0.427260 0.148 Uiso 1 1 calc R U . . . C04U C 0.50020(9) 0.61405(7) 0.34984(9) 0.1268(13) Uani 1 1 d . . . . . H04U H 0.524110 0.627041 0.363307 0.152 Uiso 1 1 calc R U . . . C04X C 0.17287(7) 0.38479(10) 0.36195(9) 0.1081(11) Uani 1 1 d . . . . . H04T H 0.151846 0.377801 0.369752 0.162 Uiso 1 1 calc R U . . . H04V H 0.165579 0.378099 0.334282 0.162 Uiso 1 1 calc R U . . . H04W H 0.178182 0.413657 0.365826 0.162 Uiso 1 1 calc R U . . . C04Y C 0.23850(7) 0.20282(10) 0.43465(8) 0.1059(11) Uani 1 1 d . . . . . H04X H 0.246642 0.230223 0.432009 0.159 Uiso 1 1 calc R U . . . H04Y H 0.218679 0.203792 0.445273 0.159 Uiso 1 1 calc R U . . . H H 0.228134 0.189810 0.408921 0.159 Uiso 1 1 calc R U . . . C04Z C 0.17534(6) 0.23537(8) 0.22479(9) 0.1021(11) Uani 1 1 d . . . . . H04Z H 0.189072 0.261067 0.230545 0.153 Uiso 1 1 calc R U . . . HA H 0.147992 0.240133 0.217987 0.153 Uiso 1 1 calc R U . . . HB H 0.178740 0.222344 0.202757 0.153 Uiso 1 1 calc R U . . . C05A C 0.50580(9) 0.15171(13) 0.58579(8) 0.1376(15) Uani 1 1 d . . . . . H05A H 0.501965 0.179845 0.591173 0.206 Uiso 1 1 calc R U . . . H05B H 0.520876 0.137972 0.610407 0.206 Uiso 1 1 calc R U . . . H05C H 0.480850 0.138457 0.573200 0.206 Uiso 1 1 calc R U . . . C05D C 0.56313(9) 0.17586(11) 0.57633(9) 0.1423(14) Uani 1 1 d . . . . . H05D H 0.574487 0.179574 0.557072 0.213 Uiso 1 1 calc R U . . . H05E H 0.581688 0.162552 0.599633 0.213 Uiso 1 1 calc R U . . . H05F H 0.556300 0.202114 0.583662 0.213 Uiso 1 1 calc R U . . . C05E C 0.50956(9) 0.05244(10) 0.45149(8) 0.1180(13) Uani 1 1 d . . . . . H05G H 0.522018 0.075478 0.468062 0.177 Uiso 1 1 calc R U . . . H05H H 0.522804 0.046120 0.434323 0.177 Uiso 1 1 calc R U . . . H05I H 0.510708 0.029132 0.468028 0.177 Uiso 1 1 calc R U . . . C05G C 0.53724(11) 0.10729(10) 0.55630(9) 0.1295(14) Uani 1 1 d . . . . . H05J H 0.513734 0.091529 0.543673 0.194 Uiso 1 1 calc R U . . . H05K H 0.551655 0.096904 0.582738 0.194 Uiso 1 1 calc R U . . . H05L H 0.552983 0.105200 0.540939 0.194 Uiso 1 1 calc R U . . . C05H C 0.35390(9) 0.59807(9) 0.14388(8) 0.1155(11) Uani 1 1 d . . . . . C05J C 0.44370(9) 0.07938(11) 0.44629(8) 0.1206(12) Uani 1 1 d . . . . . H05M H 0.442240 0.059900 0.465404 0.181 Uiso 1 1 calc R U . . . H05N H 0.417859 0.084846 0.426736 0.181 Uiso 1 1 calc R U . . . H05O H 0.455176 0.104412 0.459720 0.181 Uiso 1 1 calc R U . . . C4 C 0.61387(12) 0.46792(15) 0.53016(11) 0.173(2) Uani 1 1 d . U . . . H4A H 0.591485 0.450968 0.525955 0.260 Uiso 1 1 calc R U . . . H4B H 0.624934 0.477089 0.557408 0.260 Uiso 1 1 calc R U . . . H4C H 0.633039 0.452376 0.524585 0.260 Uiso 1 1 calc R U . . . C7 C 0.54658(7) 0.40124(7) 0.40002(8) 0.0959(10) Uani 1 1 d . U . . . H7A H 0.571866 0.394505 0.399783 0.115 Uiso 1 1 calc R U . . . H7B H 0.527497 0.399352 0.372682 0.115 Uiso 1 1 calc R U . . . C11 C 0.38070(16) 0.63388(11) 0.15230(13) 0.201(2) Uani 1 1 d . U . . . H11A H 0.406537 0.624604 0.156583 0.301 Uiso 1 1 calc R U . . . H11B H 0.381368 0.647801 0.175771 0.301 Uiso 1 1 calc R U . . . H11C H 0.371498 0.652378 0.129985 0.301 Uiso 1 1 calc R U . . . C12 C 0.29308(12) 0.49284(15) 0.19257(10) 0.204(2) Uani 1 1 d D U . . . H12A H 0.315785 0.497886 0.186918 0.306 Uiso 1 1 calc R U . . . H12B H 0.277977 0.517575 0.188464 0.306 Uiso 1 1 calc R U . . . H12C H 0.277451 0.471776 0.175094 0.306 Uiso 1 1 calc R U . . . C13 C 0.30554(9) 0.47930(13) 0.23481(8) 0.1602(14) Uani 1 1 d D U . . . H13 H 0.317870 0.503547 0.250699 0.192 Uiso 1 1 calc R U . . . C14 C 0.27939(9) 0.46379(15) 0.25275(11) 0.191(2) Uani 1 1 d D U . . . H14A H 0.267680 0.438570 0.239956 0.287 Uiso 1 1 calc R U . . . H14B H 0.259260 0.483640 0.249354 0.287 Uiso 1 1 calc R U . . . H14C H 0.294049 0.458958 0.280726 0.287 Uiso 1 1 calc R U . . . C014 C 0.500000 0.08748(7) 0.250000 0.0423(7) Uani 1 2 d S T P . . C015 C 0.35946(4) 0.26909(5) 0.34543(5) 0.0489(5) Uani 1 1 d . . . . . C016 C 0.500000 0.04222(7) 0.250000 0.0416(7) Uani 1 2 d S T P . . C16 C 0.53483(6) 0.47435(7) 0.38500(8) 0.0975(9) Uani 1 1 d . U . . . C017 C 0.55874(4) 0.10901(5) 0.38216(5) 0.0463(5) Uani 1 1 d . . . . . C17 C 0.56570(9) 0.45285(9) 0.45136(10) 0.1381(13) Uani 1 1 d . U . . . H17 H 0.571783 0.432435 0.470741 0.166 Uiso 1 1 calc R U . . . C018 C 0.49634(4) 0.03142(5) 0.34547(5) 0.0462(5) Uani 1 1 d . . . . . C18 C 0.55975(10) 0.52217(9) 0.43373(10) 0.1417(14) Uani 1 1 d . U . . . H18 H 0.563602 0.549432 0.441968 0.170 Uiso 1 1 calc R U . . . C19 C 0.49992(6) 0.35726(7) 0.41485(8) 0.0918(9) Uani 1 1 d . U . . . C20 C 0.46789(9) 0.63798(8) 0.33088(9) 0.1153(12) Uani 1 1 d . U . . . C020 C 0.500000 0.44692(8) 0.250000 0.0674(10) Uani 1 2 d S T P . . C022 C 0.40156(5) 0.50802(6) 0.23338(6) 0.0576(6) Uani 1 1 d . . . . . C22 C 0.31478(9) 0.60926(12) 0.14336(11) 0.1671(15) Uani 1 1 d . U . . . H22A H 0.298273 0.619177 0.117301 0.251 Uiso 1 1 calc R U . . . H22B H 0.317897 0.630297 0.162816 0.251 Uiso 1 1 calc R U . . . H22C H 0.303037 0.585499 0.149609 0.251 Uiso 1 1 calc R U . . . C23 C 0.23593(11) -0.00147(13) 0.13871(16) 0.192(2) Uani 1 1 d . U . . . H23A H 0.246163 0.009584 0.165295 0.288 Uiso 1 1 calc R U . . . H23B H 0.243906 -0.029591 0.139513 0.288 Uiso 1 1 calc R U . . . H23C H 0.207872 0.000026 0.127710 0.288 Uiso 1 1 calc R U . . . C024 C 0.31849(5) 0.15128(6) 0.39026(5) 0.0568(6) Uani 1 1 d . . . . . C24 C 0.36791(5) 0.07095(6) 0.31776(5) 0.0544(6) Uani 1 1 d . . . . . H24 H 0.352370 0.048453 0.317409 0.065 Uiso 1 1 calc R U . . . C025 C 0.35523(5) 0.16623(6) 0.41023(5) 0.0536(5) Uani 1 1 d . . . . . C26 C 0.39327(7) 0.46334(10) 0.35101(7) 0.1026(10) Uani 1 1 d . U . . . H26 H 0.389834 0.485726 0.365149 0.123 Uiso 1 1 calc R U . . . C026 C 0.25541(5) 0.21647(6) 0.25470(6) 0.0603(6) Uani 1 1 d . . . . . H026 H 0.243237 0.234423 0.233528 0.072 Uiso 1 1 calc R U . . . C027 C 0.54287(4) 0.16188(5) 0.41859(5) 0.0499(5) Uani 1 1 d . . . . . C27 C 0.60220(11) 0.50262(11) 0.50416(12) 0.1447(16) Uani 1 1 d . U . . . C28 C 0.18638(7) 0.40877(11) 0.14906(9) 0.1094(11) Uani 1 1 d . U . . . C028 C 0.42211(5) 0.32943(6) 0.42788(6) 0.0593(6) Uani 1 1 d . . . . . C029 C 0.39873(5) 0.50050(7) 0.19527(6) 0.0640(7) Uani 1 1 d . . . . . C29 C 0.57428(12) 0.52661(16) 0.51685(10) 0.174(2) Uani 1 1 d . U . . . H29A H 0.563445 0.548999 0.498683 0.261 Uiso 1 1 calc R U . . . H29B H 0.588108 0.537155 0.543340 0.261 Uiso 1 1 calc R U . . . H29C H 0.553552 0.508920 0.516584 0.261 Uiso 1 1 calc R U . . . C3 C 0.25579(11) 0.23654(11) 0.09591(9) 0.1441(3) Uani 1 1 d . U . . . C030 C 0.23849(6) 0.36551(6) 0.36860(6) 0.0670(7) Uani 1 1 d . . . . . C031 C 0.23036(6) 0.34988(6) 0.33177(6) 0.0665(7) Uani 1 1 d . . . . . H031 H 0.206427 0.336847 0.318509 0.080 Uiso 1 1 calc R U . . . C21 C 0.41596(9) -0.16600(10) 0.23185(9) 0.182(2) Uani 1 1 d D U . . . H21A H 0.389154 -0.167105 0.213177 0.273 Uiso 1 1 calc R U . . . H21B H 0.426781 -0.193187 0.236266 0.273 Uiso 1 1 calc DR U . . . H21C H 0.430627 -0.148961 0.221287 0.273 Uiso 1 1 calc R U . . . C63 C 0.45859(11) -0.16122(9) 0.29457(12) 0.179(2) Uani 1 1 d . U . . . H63A H 0.471520 -0.139066 0.312226 0.269 Uiso 1 1 calc R U . . . H63B H 0.472373 -0.167504 0.277898 0.269 Uiso 1 1 calc DR U . . . H63C H 0.458247 -0.184984 0.309992 0.269 Uiso 1 1 calc R U . . . C032 C 0.60738(5) 0.13331(6) 0.44383(6) 0.0619(7) Uani 1 1 d . . . . . C033 C 0.33989(5) 0.18971(7) 0.46202(6) 0.0661(6) Uani 1 1 d . . . . . H033 H 0.347287 0.202735 0.486648 0.079 Uiso 1 1 calc R U . . . C034 C 0.40319(5) 0.21125(7) 0.46174(6) 0.0644(6) Uani 1 1 d . . . . . H03K H 0.399628 0.234227 0.443723 0.077 Uiso 1 1 calc R U . . . H03L H 0.405086 0.222677 0.487004 0.077 Uiso 1 1 calc R U . . . C34 C 0.54068(7) 0.51439(7) 0.39610(8) 0.1083(10) Uani 1 1 d . U . . . C035 C 0.40085(6) -0.08105(6) 0.23433(7) 0.0679(7) Uani 1 1 d . . . . . H035 H 0.392755 -0.095079 0.210160 0.082 Uiso 1 1 calc R U . . . C036 C 0.51925(6) 0.30587(6) 0.46268(7) 0.0698(8) Uani 1 1 d . . . . . H036 H 0.513054 0.283967 0.475490 0.084 Uiso 1 1 calc R U . . . C037 C 0.36964(6) 0.37630(6) 0.41617(6) 0.0610(6) Uani 1 1 d . . . . . C038 C 0.46441(6) 0.17792(7) 0.50661(6) 0.0685(7) Uani 1 1 d . . . . . H038 H 0.453272 0.176046 0.525342 0.082 Uiso 1 1 calc R U . . . C039 C 0.55268(5) -0.02445(6) 0.38742(6) 0.0617(6) Uani 1 1 d . . . . . C040 C 0.49928(7) 0.57231(7) 0.35009(7) 0.0865(9) Uani 1 1 d . . . . . C5 C 0.40266(11) 0.33366(9) 0.52095(8) 0.1395(13) Uani 1 1 d D U . . . C41 C 0.57451(11) 0.49197(10) 0.46196(10) 0.1407(13) Uani 1 1 d . U . . . C041 C 0.32077(5) 0.35016(7) 0.18865(6) 0.0667(7) Uani 1 1 d . . . . . H04 H 0.342886 0.345133 0.213658 0.080 Uiso 1 1 calc R U . . . HC H 0.314938 0.324519 0.173944 0.080 Uiso 1 1 calc R U . . . C042 C 0.22205(6) 0.38604(10) 0.17896(7) 0.0917(10) Uani 1 1 d . . . . . C043 C 0.35856(6) 0.43291(8) 0.12310(7) 0.0804(8) Uani 1 1 d . . . . . H043 H 0.367467 0.450987 0.108785 0.096 Uiso 1 1 calc R U . . . C43 C 0.44872(14) 0.69757(14) 0.35005(16) 0.199(2) Uani 1 1 d . U . . . H43A H 0.424120 0.683353 0.339836 0.299 Uiso 1 1 d R U . . . H43B H 0.444210 0.726583 0.346216 0.299 Uiso 1 1 d R U . . . H43C H 0.462160 0.691863 0.378036 0.299 Uiso 1 1 d R U . . . C044 C 0.22128(6) 0.37013(8) 0.21390(6) 0.0739(8) Uani 1 1 d . . . . . H044 H 0.198666 0.373016 0.218744 0.089 Uiso 1 1 calc R U . . . C45 C 0.50846(12) 0.70008(9) 0.34377(14) 0.179(2) Uani 1 1 d . U . . . H45A H 0.518703 0.697239 0.372306 0.268 Uiso 1 1 calc R U . . . H45B H 0.507030 0.728650 0.336906 0.268 Uiso 1 1 calc R U . . . H45C H 0.525334 0.686193 0.333602 0.268 Uiso 1 1 calc R U . . . C46 C 0.22463(10) 0.05910(10) 0.09729(14) 0.1748(18) Uani 1 1 d . U . . . H46A H 0.234183 0.076422 0.081826 0.262 Uiso 1 1 calc R U . . . H46B H 0.223591 0.074415 0.119339 0.262 Uiso 1 1 calc R U . . . H46C H 0.198877 0.049497 0.080767 0.262 Uiso 1 1 calc R U . . . C046 C 0.27319(6) 0.17864(8) 0.46258(6) 0.0829(7) Uani 1 1 d . . . . . C047 C 0.53466(7) 0.54800(7) 0.36581(8) 0.1068(10) Uani 1 1 d . . . . . H1 H 0.556223 0.567078 0.377453 0.128 Uiso 1 1 calc R U . . . HD H 0.537716 0.535525 0.343064 0.128 Uiso 1 1 calc R U . . . C48 C 0.25051(12) -0.00361(12) 0.08443(14) 0.207(2) Uani 1 1 d . U . . . H48A H 0.224063 -0.006516 0.065239 0.310 Uiso 1 1 calc R U . . . H48B H 0.260094 -0.029753 0.096467 0.310 Uiso 1 1 calc R U . . . H48C H 0.266655 0.006293 0.071316 0.310 Uiso 1 1 calc R U . . . C049 C 0.32083(7) 0.00724(6) 0.15849(8) 0.0930(10) Uani 1 1 d . . . . . H049 H 0.313669 -0.020295 0.154770 0.112 Uiso 1 1 calc R U . . . C49 C 0.45222(13) 0.69778(12) 0.28323(14) 0.185(2) Uani 1 1 d . U . . . H49A H 0.460142 0.680258 0.266608 0.277 Uiso 1 1 calc R U . . . H49B H 0.459310 0.725614 0.280588 0.277 Uiso 1 1 calc R U . . . H49C H 0.424387 0.695965 0.275140 0.277 Uiso 1 1 calc R U . . . C50 C 0.47324(11) 0.68386(10) 0.32803(13) 0.1470(15) Uani 1 1 d . U . . . C050 C 0.57733(8) -0.09445(8) 0.38890(10) 0.1115(12) Uani 1 1 d . . . . . H05P H 0.550619 -0.103030 0.380860 0.167 Uiso 1 1 calc R U . . . H05Q H 0.594406 -0.115418 0.405078 0.167 Uiso 1 1 calc R U . . . H05R H 0.582826 -0.089850 0.365624 0.167 Uiso 1 1 calc R U . . . C051 C 0.19894(8) 0.31752(9) 0.38820(9) 0.1125(11) Uani 1 1 d . . . . . H05S H 0.185226 0.307595 0.361449 0.169 Uiso 1 1 calc R U . . . H05T H 0.182587 0.314669 0.402841 0.169 Uiso 1 1 calc R U . . . H05U H 0.222489 0.301907 0.401090 0.169 Uiso 1 1 calc R U . . . C51 C 0.25152(9) 0.02316(10) 0.11277(13) 0.1474(14) Uani 1 1 d . U . . . C53 C 0.30708(7) 0.40873(10) 0.05797(8) 0.1065(11) Uani 1 1 d . U . . . C053 C 0.58893(7) 0.29966(9) 0.51167(9) 0.1103(12) Uani 1 1 d . . . . . C54 C 0.54796(7) 0.44323(7) 0.41245(8) 0.1024(10) Uani 1 1 d . U . . . C055 C 0.57877(8) -0.06223(10) 0.45053(8) 0.1192(11) Uani 1 1 d . . . . . H05V H 0.586947 -0.038210 0.467016 0.179 Uiso 1 1 calc R U . . . H05W H 0.594357 -0.085261 0.464336 0.179 Uiso 1 1 calc R U . . . H05X H 0.551716 -0.067698 0.444760 0.179 Uiso 1 1 calc R U . . . C057 C 0.34762(9) 0.58500(11) 0.10370(8) 0.1212(12) Uani 1 1 d . . . . . H05Y H 0.328298 0.563621 0.095352 0.182 Uiso 1 1 calc R U . . . HE H 0.371741 0.574872 0.103443 0.182 Uiso 1 1 calc R U . . . HF H 0.338672 0.607870 0.085756 0.182 Uiso 1 1 calc R U . . . C059 C 0.18483(6) 0.22707(10) 0.29378(9) 0.1159(12) Uani 1 1 d . . . . . H05Z H 0.192411 0.208090 0.315700 0.174 Uiso 1 1 calc R U . . . HG H 0.157642 0.233823 0.285566 0.174 Uiso 1 1 calc R U . . . HH H 0.200277 0.251571 0.302023 0.174 Uiso 1 1 calc R U . . . C58 C 0.63855(11) 0.52134(12) 0.50787(13) 0.176(2) Uani 1 1 d . U . . . H58A H 0.653994 0.501766 0.500794 0.264 Uiso 1 1 calc R U . . . H58B H 0.652652 0.530135 0.534956 0.264 Uiso 1 1 calc R U . . . H58C H 0.633227 0.544603 0.490350 0.264 Uiso 1 1 calc R U . . . C70 C 0.42790(5) -0.08197(6) 0.30381(6) 0.0587(6) Uani 1 1 d . . . . . H70 H 0.438428 -0.096504 0.327704 0.070 Uiso 1 1 calc R U . . . C71 C 0.32769(5) 0.16291(6) 0.16700(5) 0.0544(6) Uani 1 1 d . . . . . C72 C 0.34164(5) 0.08702(6) 0.16668(5) 0.0565(6) Uani 1 1 d . . . . . C73 C 0.28689(5) 0.23037(6) 0.17059(6) 0.0590(6) Uani 1 1 d . . . . . H73 H 0.273552 0.254093 0.171965 0.071 Uiso 1 1 calc R U . . . C74 C 0.31563(5) 0.22938(5) 0.24457(5) 0.0517(6) Uani 1 1 d . . . . . H74A H 0.343464 0.228766 0.261006 0.062 Uiso 1 1 calc R U . . . H74B H 0.307638 0.257932 0.240733 0.062 Uiso 1 1 calc R U . . . C75 C 0.44334(5) -0.01774(5) 0.34390(5) 0.0516(5) Uani 1 1 d . . . . . H75A H 0.441588 -0.034828 0.364908 0.062 Uiso 1 1 calc R U . . . H75B H 0.428050 0.006834 0.342192 0.062 Uiso 1 1 calc R U . . . C76 C 0.48500(5) -0.00579(6) 0.35508(5) 0.0508(5) Uani 1 1 d . . . . . C77 C 0.53477(4) 0.04047(5) 0.35602(5) 0.0468(5) Uani 1 1 d . . . . . C78 C 0.54754(5) 0.08141(6) 0.34725(5) 0.0535(6) Uani 1 1 d . . . . . H78A H 0.569671 0.077885 0.339843 0.064 Uiso 1 1 calc R U . . . H78B H 0.526405 0.093778 0.324805 0.064 Uiso 1 1 calc R U . . . C79 C 0.59570(5) 0.10848(6) 0.41081(6) 0.0581(6) Uani 1 1 d . . . . . H79 H 0.613838 0.090529 0.407898 0.070 Uiso 1 1 calc R U . . . C80 C 0.53212(4) 0.13600(5) 0.38668(5) 0.0493(5) Uani 1 1 d . . . . . C81 C 0.51548(4) 0.19220(6) 0.42247(5) 0.0508(5) Uani 1 1 d . . . . . H81A H 0.494518 0.195715 0.396329 0.061 Uiso 1 1 calc R U . . . H81B H 0.529163 0.218209 0.429643 0.061 Uiso 1 1 calc R U . . . C82 C 0.39418(5) 0.35624(6) 0.40325(6) 0.0575(6) Uani 1 1 d . . . . . O1 O 0.45153(5) 0.34740(5) 0.32475(6) 0.1024(7) Uani 1 1 d . . . A 1 H1A H 0.442532 0.323547 0.327920 0.154 Uiso 1 1 d R U . A 1 H1B H 0.476771 0.344872 0.337804 0.154 Uiso 1 1 d R U . A 1 O2 O 0.47120(5) 0.38174(6) 0.39184(6) 0.0744(7) Uani 0.721(2) 1 d . U P A 1 C32 C 0.61903(14) 0.27838(15) 0.49220(16) 0.112(2) Uani 0.573(3) 1 d . U P B 1 H32A H 0.644103 0.273095 0.513237 0.168 Uiso 0.573(3) 1 calc R U P B 1 H32B H 0.622106 0.296905 0.473176 0.168 Uiso 0.573(3) 1 calc R U P B 1 H32C H 0.607921 0.253066 0.479140 0.168 Uiso 0.573(3) 1 calc R U P B 1 C39 C 0.57678(13) 0.26424(14) 0.52746(14) 0.1048(18) Uani 0.573(3) 1 d . U P B 1 H39A H 0.574576 0.241043 0.510466 0.157 Uiso 0.573(3) 1 calc R U P B 1 H39B H 0.551878 0.269575 0.528596 0.157 Uiso 0.573(3) 1 calc R U P B 1 H39C H 0.595804 0.258485 0.553841 0.157 Uiso 0.573(3) 1 calc R U P B 1 C65 C 0.61114(16) 0.33170(17) 0.54060(16) 0.115(2) Uani 0.573(3) 1 d . U P B 1 H65A H 0.632777 0.319299 0.561977 0.172 Uiso 0.573(3) 1 calc R U P B 1 H65B H 0.594276 0.344901 0.551220 0.172 Uiso 0.573(3) 1 calc R U P B 1 H65C H 0.620764 0.351651 0.527350 0.172 Uiso 0.573(3) 1 calc R U P B 1 C8 C 0.33529(16) 0.4040(2) 0.03943(18) 0.113(2) Uani 0.495(3) 1 d . U P C 1 H8A H 0.343310 0.375768 0.041135 0.169 Uiso 0.495(3) 1 calc R U P C 1 H8B H 0.357722 0.420919 0.053128 0.169 Uiso 0.495(3) 1 calc R U P C 1 H8C H 0.323324 0.412028 0.011889 0.169 Uiso 0.495(3) 1 calc R U P C 1 C9 C 0.27696(15) 0.37764(11) 0.04144(17) 0.109(2) Uani 0.495(3) 1 d D U P C 1 H9A H 0.260703 0.384482 0.014271 0.164 Uiso 0.495(3) 1 calc R U P C 1 H9B H 0.261252 0.376481 0.056890 0.164 Uiso 0.495(3) 1 calc R U P C 1 H9C H 0.289014 0.351430 0.042225 0.164 Uiso 0.495(3) 1 calc R U P C 1 C10 C 0.2840(2) 0.44386(11) 0.0456(2) 0.138(3) Uani 0.495(3) 1 d D U P C 1 H10A H 0.300436 0.467122 0.047264 0.208 Uiso 0.495(3) 1 calc R U P C 1 H10B H 0.270111 0.448231 0.062491 0.208 Uiso 0.495(3) 1 calc R U P C 1 H10C H 0.265658 0.440417 0.018467 0.208 Uiso 0.495(3) 1 calc R U P C 1 C64 C 0.40067(18) -0.16759(15) 0.29624(18) 0.125(2) Uani 0.564(4) 1 d . U P D 1 H64A H 0.416991 -0.161255 0.323514 0.188 Uiso 0.564(4) 1 calc R U P D 1 H64B H 0.399011 -0.196826 0.292698 0.188 Uiso 0.564(4) 1 calc R U P D 1 H64C H 0.374959 -0.156574 0.289786 0.188 Uiso 0.564(4) 1 calc R U P D 1 C55 C 0.65548(10) 0.15787(13) 0.50949(11) 0.1022(15) Uani 0.660(2) 1 d D U P E 1 H55A H 0.682196 0.154962 0.528031 0.153 Uiso 0.660(2) 1 calc R U P E 1 H55B H 0.638371 0.150619 0.522417 0.153 Uiso 0.660(2) 1 calc R U P E 1 H55C H 0.650735 0.185800 0.500476 0.153 Uiso 0.660(2) 1 calc R U P E 1 C56 C 0.67665(9) 0.13887(16) 0.45654(12) 0.1073(17) Uani 0.660(2) 1 d D U P E 1 H56A H 0.670030 0.122288 0.433008 0.161 Uiso 0.660(2) 1 calc R U P E 1 H56B H 0.702588 0.132144 0.475168 0.161 Uiso 0.660(2) 1 calc R U P E 1 H56C H 0.675613 0.167340 0.449414 0.161 Uiso 0.660(2) 1 calc R U P E 1 C57 C 0.65431(12) 0.08690(11) 0.49270(13) 0.1100(17) Uani 0.660(2) 1 d D U P E 1 H57A H 0.676582 0.086541 0.517753 0.165 Uiso 0.660(2) 1 calc R U P E 1 H57B H 0.658723 0.068466 0.474364 0.165 Uiso 0.660(2) 1 calc R U P E 1 H57C H 0.631461 0.078386 0.496762 0.165 Uiso 0.660(2) 1 calc R U P E 1 O1A O 0.47027(11) 0.36377(12) 0.36857(12) 0.0506(14) Uani 0.279(2) 1 d . . P A 2 C61 C 0.62282(16) 0.3271(2) 0.53048(19) 0.098(2) Uani 0.427(3) 1 d . . P B 2 H61A H 0.643933 0.318269 0.523556 0.147 Uiso 0.427(3) 1 calc R U P B 2 H61B H 0.631046 0.326327 0.558976 0.147 Uiso 0.427(3) 1 calc R U P B 2 H61C H 0.615549 0.354677 0.521148 0.147 Uiso 0.427(3) 1 calc R U P B 2 C1A C 0.3281(2) 0.4394(2) 0.03956(19) 0.143(3) Uani 0.505(3) 1 d . U P C 2 H1AA H 0.354679 0.430884 0.046717 0.214 Uiso 0.505(3) 1 calc R U P C 2 H1AB H 0.327668 0.466504 0.049735 0.214 Uiso 0.505(3) 1 calc R U P C 2 H1AC H 0.314646 0.439561 0.010998 0.214 Uiso 0.505(3) 1 calc R U P C 2 C31 C 0.59343(19) 0.25919(19) 0.5092(2) 0.104(2) Uani 0.427(3) 1 d . U P B 2 H31A H 0.616708 0.250419 0.531103 0.157 Uiso 0.427(3) 1 calc R U P B 2 H31B H 0.595627 0.252907 0.484447 0.157 Uiso 0.427(3) 1 calc R U P B 2 H31C H 0.571174 0.245172 0.510273 0.157 Uiso 0.427(3) 1 calc R U P B 2 C3A C 0.3074(2) 0.3672(3) 0.0404(2) 0.157(3) Uani 0.505(3) 1 d . U P C 2 H3AA H 0.296858 0.369273 0.011761 0.235 Uiso 0.505(3) 1 calc R U P C 2 H3AB H 0.291782 0.348611 0.048246 0.235 Uiso 0.505(3) 1 calc R U P C 2 H3AC H 0.333808 0.357233 0.049817 0.235 Uiso 0.505(3) 1 calc R U P C 2 C35 C 0.5696(2) 0.3013(3) 0.5482(2) 0.132(3) Uani 0.427(3) 1 d . U P B 2 H35A H 0.543510 0.290399 0.537418 0.198 Uiso 0.427(3) 1 calc R U P B 2 H35B H 0.568992 0.329231 0.556329 0.198 Uiso 0.427(3) 1 calc R U P B 2 H35C H 0.585676 0.285254 0.570788 0.198 Uiso 0.427(3) 1 calc R U P B 2 C6A C 0.26492(19) 0.4210(3) 0.0491(2) 0.153(3) Uani 0.505(3) 1 d . U P C 2 H6AA H 0.256260 0.440620 0.027705 0.230 Uiso 0.505(3) 1 calc R U P C 2 H6AB H 0.263454 0.432894 0.072518 0.230 Uiso 0.505(3) 1 calc R U P C 2 H6AC H 0.248482 0.397105 0.041384 0.230 Uiso 0.505(3) 1 calc R U P C 2 C15 C 0.67350(16) 0.1023(2) 0.4615(2) 0.102(3) Uani 0.340(2) 1 d D U P E 2 H15A H 0.678208 0.115121 0.440126 0.154 Uiso 0.340(2) 1 calc R U P E 2 H15B H 0.660045 0.076734 0.452323 0.154 Uiso 0.340(2) 1 calc R U P E 2 H15C H 0.698016 0.097177 0.483454 0.154 Uiso 0.340(2) 1 calc R U P E 2 C25 C 0.6482(3) 0.1244(4) 0.51421(19) 0.142(4) Uani 0.340(2) 1 d D U P E 2 H25A H 0.672612 0.112285 0.531327 0.213 Uiso 0.340(2) 1 calc R U P E 2 H25B H 0.627099 0.106277 0.512176 0.213 Uiso 0.340(2) 1 calc R U P E 2 H25C H 0.644847 0.150159 0.525180 0.213 Uiso 0.340(2) 1 calc R U P E 2 C36A C 0.1979(2) 0.4488(3) 0.1402(3) 0.173(4) Uani 0.474(3) 1 d . U P F 2 H36A H 0.224654 0.447502 0.142924 0.260 Uiso 0.474(3) 1 d R U P F 2 H36B H 0.195264 0.469822 0.157334 0.260 Uiso 0.474(3) 1 d R U P F 2 H36C H 0.181294 0.454882 0.112964 0.260 Uiso 0.474(3) 1 d R U P F 2 C37A C 0.16776(19) 0.3729(3) 0.1150(2) 0.143(3) Uani 0.474(3) 1 d . U P F 2 H37A H 0.161218 0.349153 0.126791 0.215 Uiso 0.474(3) 1 d R U P F 2 H37B H 0.186388 0.365323 0.104071 0.215 Uiso 0.474(3) 1 d R U P F 2 H37C H 0.144538 0.383383 0.094201 0.215 Uiso 0.474(3) 1 d R U P F 2 C38A C 0.15783(16) 0.4190(2) 0.1652(2) 0.117(2) Uani 0.474(3) 1 d . U P F 2 H38A H 0.135014 0.430360 0.144472 0.175 Uiso 0.474(3) 1 d R U P F 2 H38B H 0.168294 0.438510 0.186612 0.175 Uiso 0.474(3) 1 d R U P F 2 H38C H 0.150864 0.394280 0.175122 0.175 Uiso 0.474(3) 1 d R U P F 2 C47 C 0.37049(10) -0.16400(18) 0.25367(14) 0.116(2) Uani 0.436(4) 1 d D U P D 2 H47A H 0.359149 -0.165564 0.225028 0.174 Uiso 0.436(4) 1 d R U P D 2 H47B H 0.356649 -0.143994 0.262368 0.174 Uiso 0.436(4) 1 d R U P D 2 H47C H 0.368709 -0.190315 0.264668 0.174 Uiso 0.436(4) 1 d R U P D 2 C42 C 0.66694(19) 0.17324(19) 0.4750(3) 0.105(3) Uani 0.340(2) 1 d D U P E 2 H42A H 0.660356 0.192002 0.491705 0.157 Uiso 0.340(2) 1 calc R U P E 2 H42B H 0.657257 0.183633 0.448207 0.157 Uiso 0.340(2) 1 calc R U P E 2 H42C H 0.694860 0.170316 0.484990 0.157 Uiso 0.340(2) 1 calc R U P E 2 C36B C 0.19390(15) 0.42565(19) 0.11433(16) 0.112(2) Uani 0.526(3) 1 d . U P F 3 H36D H 0.202691 0.403956 0.102093 0.168 Uiso 0.526(3) 1 calc R U P F 3 H36E H 0.213626 0.446569 0.123643 0.168 Uiso 0.526(3) 1 calc R U P F 3 H36F H 0.170172 0.437182 0.095111 0.168 Uiso 0.526(3) 1 calc R U P F 3 C37B C 0.15106(17) 0.3895(2) 0.1444(3) 0.167(3) Uani 0.526(3) 1 d . U P F 3 H37D H 0.139272 0.391269 0.163489 0.250 Uiso 0.526(3) 1 d R U P F 3 H37E H 0.158152 0.361609 0.142279 0.250 Uiso 0.526(3) 1 d R U P F 3 H37F H 0.132762 0.398869 0.118819 0.250 Uiso 0.526(3) 1 d R U P F 3 C38B C 0.1788(2) 0.4500(2) 0.1715(2) 0.158(3) Uani 0.526(3) 1 d . U P F 3 H38D H 0.155490 0.463692 0.153938 0.237 Uiso 0.526(3) 1 calc R U P F 3 H38E H 0.200732 0.468282 0.178093 0.237 Uiso 0.526(3) 1 calc R U P F 3 H38F H 0.175849 0.442020 0.195487 0.237 Uiso 0.526(3) 1 calc R U P F 3 C30 C 0.41320(13) 0.29411(10) 0.53638(9) 0.1532(16) Uani 1 1 d . U . . . H30A H 0.390329 0.277008 0.527851 0.230 Uiso 1 1 calc R U . . . H30B H 0.424751 0.295307 0.565030 0.230 Uiso 1 1 calc R U . . . H30C H 0.431737 0.282858 0.526842 0.230 Uiso 1 1 calc R U . . . C33 C 0.39183(8) 0.36528(11) 0.53902(9) 0.1252(15) Uani 0.644(4) 1 d D U P G 1 H33A H 0.391292 0.390370 0.525008 0.188 Uiso 0.644(4) 1 calc R U P G 1 H33B H 0.410322 0.367754 0.566208 0.188 Uiso 0.644(4) 1 calc R U P G 1 H33C H 0.366288 0.359931 0.538548 0.188 Uiso 0.644(4) 1 calc R U P G 1 C6 C 0.45162(10) 0.35639(15) 0.54800(13) 0.238(3) Uani 1 1 d D U . . . H6A H 0.471113 0.337576 0.547143 0.358 Uiso 1 1 d R U . . . H6B H 0.454783 0.360216 0.575243 0.358 Uiso 1 1 d R U . . . H6C H 0.454453 0.382196 0.536853 0.358 Uiso 1 1 d R U . . . C59 C 0.23656(11) 0.20791(11) 0.06459(9) 0.1463(6) Uani 1 1 d . U . . . H59A H 0.255642 0.194097 0.057441 0.219 Uiso 1 1 calc R U . . . H59B H 0.218437 0.222238 0.041743 0.219 Uiso 1 1 calc R U . . . H59C H 0.222678 0.188145 0.073535 0.219 Uiso 1 1 calc R U . . . C38 C 0.23181(10) 0.26802(11) 0.10123(10) 0.1469(6) Uani 1 1 d . U . . . H38G H 0.215129 0.256582 0.113041 0.220 Uiso 1 1 calc R U . . . H38H H 0.216050 0.279827 0.075777 0.220 Uiso 1 1 calc R U . . . H38I H 0.248058 0.288890 0.118449 0.220 Uiso 1 1 calc R U . . . C40 C 0.28296(11) 0.25857(11) 0.07881(10) 0.1494(6) Uani 1 1 d . U . . . H40A H 0.305674 0.268928 0.100434 0.224 Uiso 1 1 calc R U . . . H40B H 0.269058 0.280930 0.062036 0.224 Uiso 1 1 calc R U . . . H40C H 0.290895 0.239447 0.063426 0.224 Uiso 1 1 calc R U . . . C33A C 0.3498(2) 0.3228(3) 0.5139(2) 0.123(3) Uani 0.356(4) 1 d . U P G 2 H33D H 0.333864 0.346960 0.505276 0.185 Uiso 0.356(4) 1 d R U P G 2 H33E H 0.349564 0.313450 0.538766 0.185 Uiso 0.356(4) 1 d R U P G 2 H33F H 0.339494 0.301630 0.494086 0.185 Uiso 0.356(4) 1 d R U P G 2 C36 C 0.30950(10) 0.27963(11) 0.40651(9) 0.1433(13) Uani 1 1 d . U . . . H36G H 0.285418 0.268121 0.387909 0.215 Uiso 1 1 d R U . . . H36H H 0.329998 0.259611 0.412719 0.215 Uiso 1 1 d R U . . . H36I H 0.316098 0.303371 0.394859 0.215 Uiso 1 1 d R U . . . N38 N 0.30041(13) 0.30171(19) 0.47185(13) 0.262(2) Uani 1 1 d . U . . . C37 C 0.30431(13) 0.29153(16) 0.44233(15) 0.1784(19) Uani 1 1 d . U . . . C1 C 0.51148(16) -0.06324(11) 0.27507(16) 0.125(2) Uani 0.5 1 d D U P H -1 H1C H 0.503653 -0.066400 0.246771 0.188 Uiso 0.5 1 calc R U P H -1 H1D H 0.533831 -0.045448 0.285407 0.188 Uiso 0.5 1 calc R U P H -1 H1E H 0.490320 -0.051529 0.280314 0.188 Uiso 0.5 1 calc R U P H -1 C2 C 0.5219(3) -0.10457(11) 0.29502(14) 0.230(3) Uani 0.5 1 d D U P H -1 N3 N 0.5228(3) -0.13341(16) 0.31713(17) 0.311(4) Uani 0.5 1 d D U P H -1 O4 O 0.48399(4) 0.20793(5) 0.31504(5) 0.0907(6) Uani 1 1 d G . . . . H4D H 0.490047 0.188807 0.302560 0.136 Uiso 1 1 d DG U . . . H4E H 0.487284 0.197366 0.337527 0.136 Uiso 1 1 d G U . . . O6 O 0.42601(7) 0.33346(8) 0.24731(8) 0.1526(12) Uani 1 1 d G . . . . H6D H 0.449460 0.325695 0.260680 0.229 Uiso 1 1 d G U . . . H6E H 0.426486 0.359304 0.251083 0.229 Uiso 1 1 d G U . . . O3 O 0.49857(10) 0.28458(9) 0.35107(12) 0.217(2) Uani 1 1 d G . . . . H3A H 0.489071 0.261268 0.341436 0.326 Uiso 1 1 d G U . . . H3B H 0.523150 0.280487 0.362295 0.326 Uiso 1 1 d G U . . . O5 O 0.39538(9) 0.25400(10) 0.22202(11) 0.2286(18) Uani 1 1 d G . . . . H5A H 0.383690 0.253621 0.196645 0.343 Uiso 1 1 d G U . . . H5B H 0.404327 0.278342 0.227460 0.343 Uiso 1 1 d G U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti1 0.03302(12) 0.04691(15) 0.03800(13) -0.00179(12) 0.00729(9) -0.00051(11) Ti2 0.03353(12) 0.05306(16) 0.04004(14) -0.00331(13) 0.00469(10) 0.00135(12) Ti3 0.03810(13) 0.05458(16) 0.03807(14) -0.00082(13) 0.00726(10) 0.00545(12) Ti4 0.03655(12) 0.04938(15) 0.04087(14) -0.00291(12) 0.00895(10) 0.00021(12) Ti5 0.04163(14) 0.04790(15) 0.04636(16) -0.00726(13) 0.00103(12) 0.00004(13) Ti6 0.03905(15) 0.0711(2) 0.05301(19) 0.00826(17) -0.00545(14) -0.00340(15) Ti7 0.0654(2) 0.0795(2) 0.0494(2) 0.00685(18) -0.01350(17) -0.03016(17) Ti8 0.04044(15) 0.05285(17) 0.0609(2) 0.00335(16) -0.00967(14) -0.00707(14) O00A 0.0340(5) 0.0510(6) 0.0401(5) -0.0047(5) 0.0076(4) -0.0013(4) O00B 0.0338(5) 0.0497(6) 0.0401(5) -0.0002(5) 0.0029(4) 0.0037(4) O00C 0.0384(5) 0.0466(6) 0.0481(6) 0.0004(5) 0.0128(4) -0.0008(4) O00D 0.0332(5) 0.0538(6) 0.0451(6) -0.0033(5) 0.0082(4) -0.0003(5) O00E 0.0357(5) 0.0560(6) 0.0366(5) -0.0007(5) 0.0073(4) 0.0009(5) O00F 0.0431(5) 0.0507(6) 0.0490(6) -0.0022(5) 0.0131(4) 0.0016(5) O00G 0.0390(5) 0.0484(6) 0.0525(6) -0.0008(5) 0.0131(4) 0.0008(5) O00H 0.0499(5) 0.0517(6) 0.0500(6) -0.0008(5) 0.0157(4) 0.0008(5) O00I 0.0389(5) 0.0551(6) 0.0395(5) -0.0008(5) 0.0047(4) 0.0002(5) O00J 0.0326(5) 0.0586(6) 0.0479(6) -0.0007(5) 0.0035(4) -0.0014(5) O00K 0.0420(5) 0.0508(6) 0.0543(6) -0.0080(5) 0.0109(4) 0.0048(5) O00L 0.0450(5) 0.0548(6) 0.0438(6) -0.0011(5) 0.0104(4) 0.0011(5) O00M 0.0392(5) 0.0548(6) 0.0470(6) -0.0015(5) 0.0133(4) -0.0029(5) O00N 0.0417(6) 0.0578(7) 0.0435(6) -0.0027(5) -0.0022(5) 0.0037(5) O00O 0.0471(6) 0.0524(6) 0.0472(6) -0.0039(5) -0.0021(5) -0.0071(5) O00P 0.0485(5) 0.0569(6) 0.0468(6) -0.0027(5) 0.0177(4) -0.0006(5) O00Q 0.0405(5) 0.0578(7) 0.0560(6) -0.0048(6) 0.0103(4) -0.0015(5) O00R 0.0521(6) 0.0562(6) 0.0397(6) 0.0014(5) 0.0076(4) 0.0074(5) O00S 0.0459(6) 0.0582(7) 0.0499(7) -0.0026(6) -0.0052(5) -0.0071(5) O00T 0.0420(6) 0.0500(6) 0.0684(8) -0.0030(6) -0.0019(5) 0.0013(5) O00U 0.0480(5) 0.0639(7) 0.0477(6) 0.0002(5) 0.0164(4) -0.0045(5) O00V 0.0493(6) 0.0603(7) 0.0523(6) 0.0002(6) 0.0154(4) 0.0041(5) O00W 0.0464(6) 0.0573(7) 0.0533(7) 0.0048(6) -0.0099(5) -0.0069(5) O00X 0.0499(6) 0.0586(7) 0.0476(6) -0.0123(6) 0.0019(5) -0.0005(5) O00Y 0.0538(6) 0.0685(7) 0.0465(6) 0.0028(6) 0.0104(5) -0.0006(6) O00Z 0.0575(7) 0.0537(7) 0.0528(7) -0.0047(6) -0.0071(6) -0.0119(6) O009 0.0376(5) 0.0476(6) 0.0452(5) 0.0016(5) 0.0130(4) -0.0007(4) O010 0.0475(6) 0.0485(6) 0.0790(9) -0.0027(6) 0.0002(6) 0.0039(5) O011 0.0475(6) 0.0521(6) 0.0562(7) -0.0083(6) 0.0035(5) 0.0024(5) O012 0.0480(7) 0.0637(7) 0.0778(9) 0.0132(7) -0.0188(7) -0.0135(6) O013 0.0819(9) 0.0862(9) 0.0584(8) -0.0168(7) 0.0146(6) -0.0167(8) C62 0.0391(7) 0.0561(9) 0.0514(9) -0.0111(8) 0.0137(6) -0.0075(7) O63 0.0869(8) 0.0949(11) 0.1360(12) 0.0103(10) 0.0558(7) 0.0133(8) O64 0.0893(10) 0.0880(11) 0.1055(12) 0.0076(10) 0.0271(8) 0.0053(9) O65 0.1292(13) 0.0730(9) 0.0890(11) -0.0196(9) 0.0283(9) -0.0198(9) C01A 0.0364(7) 0.0560(9) 0.0435(8) -0.0113(7) 0.0051(6) -0.0055(7) C01B 0.0353(7) 0.0494(9) 0.0524(9) -0.0117(7) 0.0073(6) -0.0031(7) C01D 0.0411(12) 0.0438(13) 0.0684(17) 0.000 -0.0180(12) 0.000 C01F 0.0374(7) 0.0487(9) 0.0491(9) 0.0018(8) 0.0024(6) -0.0017(7) C01J 0.0396(7) 0.0557(9) 0.0416(8) -0.0024(8) 0.0056(6) -0.0019(7) C01K 0.0360(7) 0.0473(9) 0.0580(9) -0.0039(8) 0.0090(6) -0.0019(7) C01O 0.0467(8) 0.0549(9) 0.0402(9) -0.0054(8) 0.0012(7) 0.0004(8) C01Q 0.0418(8) 0.0542(10) 0.0575(10) -0.0078(8) 0.0049(7) -0.0003(7) C01R 0.0449(8) 0.0539(10) 0.0609(10) 0.0045(8) 0.0175(6) 0.0008(7) C01S 0.0468(8) 0.0567(9) 0.0400(8) 0.0007(8) 0.0055(6) -0.0066(7) C01T 0.0306(7) 0.0530(9) 0.0474(9) -0.0107(7) 0.0043(6) -0.0031(7) C01X 0.0397(7) 0.0559(9) 0.0360(8) -0.0026(7) 0.0021(6) -0.0029(7) C02B 0.0603(10) 0.0530(10) 0.0558(10) -0.0053(8) 0.0113(8) 0.0074(8) C02C 0.0555(9) 0.0601(10) 0.0556(9) -0.0092(8) 0.0196(7) -0.0058(8) C02E 0.0560(9) 0.0627(11) 0.0493(10) -0.0036(9) 0.0101(7) 0.0055(8) C02F 0.0582(9) 0.0571(10) 0.0520(9) 0.0088(8) 0.0171(7) 0.0079(8) C02G 0.0510(9) 0.0607(10) 0.0462(9) -0.0042(8) 0.0102(7) -0.0039(8) C02H 0.0403(8) 0.0697(11) 0.0546(11) 0.0082(9) -0.0020(8) 0.0009(8) C02I 0.0443(9) 0.0647(10) 0.0423(9) -0.0109(8) -0.0030(7) -0.0095(8) C02J 0.0488(8) 0.0556(10) 0.0568(10) -0.0012(8) 0.0132(7) 0.0088(8) C02K 0.0522(8) 0.0511(9) 0.0566(9) -0.0090(8) 0.0192(6) -0.0144(7) C02L 0.0479(9) 0.0834(13) 0.0522(11) -0.0128(10) 0.0025(8) -0.0092(9) C02M 0.0431(8) 0.0688(11) 0.0533(10) -0.0063(9) 0.0095(7) 0.0045(8) C02N 0.0423(8) 0.0715(11) 0.0753(11) -0.0163(10) 0.0225(7) -0.0063(8) C02O 0.0473(9) 0.0833(13) 0.0478(10) 0.0044(10) 0.0077(7) 0.0054(9) C02P 0.0682(11) 0.0588(10) 0.0615(11) -0.0119(9) 0.0122(8) 0.0137(9) C02Q 0.0454(8) 0.0699(11) 0.0434(9) -0.0039(9) 0.0045(7) -0.0056(8) C02R 0.0582(9) 0.0549(10) 0.0473(9) -0.0028(8) 0.0139(7) 0.0042(8) C02S 0.0600(10) 0.0585(10) 0.0425(9) -0.0072(8) 0.0022(8) 0.0024(9) C02U 0.0525(9) 0.0782(12) 0.0541(10) -0.0076(10) 0.0111(7) -0.0081(9) C02V 0.0748(12) 0.0628(11) 0.0503(11) 0.0026(10) -0.0041(10) -0.0119(10) C02W 0.0653(9) 0.0804(13) 0.0590(10) -0.0073(10) 0.0282(7) -0.0162(9) C02X 0.0531(10) 0.0550(10) 0.0562(11) -0.0095(9) -0.0037(8) 0.0011(8) C02Y 0.0638(11) 0.0646(11) 0.0478(10) 0.0033(9) 0.0051(8) 0.0073(9) C02Z 0.0397(8) 0.0680(11) 0.0684(11) -0.0112(9) 0.0134(7) -0.0013(8) C03A 0.0681(11) 0.0563(10) 0.0552(12) 0.0028(9) -0.0081(9) -0.0130(9) C03B 0.0420(8) 0.0798(12) 0.0482(10) -0.0154(9) 0.0014(7) -0.0108(9) C03C 0.0569(10) 0.0705(12) 0.0534(11) 0.0043(10) -0.0037(9) 0.0123(9) C03D 0.0459(9) 0.0583(10) 0.0594(11) 0.0020(9) -0.0035(8) -0.0050(8) C03E 0.0754(11) 0.0556(10) 0.0575(11) -0.0150(9) 0.0149(8) -0.0010(9) C03F 0.0563(9) 0.0736(12) 0.0651(10) -0.0100(9) 0.0284(6) -0.0144(9) C03G 0.0505(10) 0.0566(10) 0.0753(13) 0.0061(10) -0.0037(9) -0.0051(9) C03H 0.0918(14) 0.0631(11) 0.0429(11) -0.0058(10) -0.0104(10) -0.0040(11) C03I 0.0574(10) 0.0720(12) 0.0580(11) 0.0007(10) 0.0073(8) -0.0060(9) C03J 0.0622(11) 0.0540(11) 0.0788(14) -0.0048(10) 0.0049(10) -0.0046(9) C03L 0.0575(10) 0.0934(14) 0.0424(10) 0.0085(10) 0.0070(7) -0.0075(10) C03M 0.0343(8) 0.0762(12) 0.0622(11) 0.0048(10) 0.0021(7) 0.0058(8) C03N 0.0549(10) 0.0925(14) 0.0565(12) 0.0140(11) 0.0017(9) 0.0146(10) C03O 0.0487(9) 0.0795(13) 0.0730(12) -0.0094(11) 0.0166(8) -0.0053(9) C03P 0.0464(10) 0.1168(17) 0.0492(11) 0.0022(12) -0.0007(8) -0.0014(11) C03Q 0.0368(8) 0.0786(12) 0.0680(12) -0.0043(10) 0.0074(7) 0.0101(8) C03R 0.0442(10) 0.1064(16) 0.0563(12) -0.0036(12) -0.0035(8) 0.0092(11) C03S 0.0600(12) 0.0664(12) 0.0872(16) -0.0229(11) -0.0229(11) 0.0119(10) C03T 0.0699(11) 0.0814(13) 0.0654(11) 0.0074(10) 0.0254(8) 0.0166(10) C03U 0.0468(9) 0.0782(12) 0.0653(11) -0.0134(10) 0.0116(8) -0.0016(9) C03V 0.0711(12) 0.0967(14) 0.0582(12) 0.0205(11) 0.0082(9) 0.0323(11) C03W 0.0669(11) 0.0775(13) 0.0643(12) 0.0103(11) 0.0137(9) 0.0172(10) C03X 0.0570(11) 0.0601(11) 0.0807(15) 0.0088(11) -0.0061(10) -0.0003(9) C03Y 0.1069(15) 0.0719(13) 0.0554(11) -0.0203(10) 0.0213(10) -0.0015(12) C03Z 0.0538(11) 0.0567(11) 0.1105(18) 0.0216(12) -0.0064(11) -0.0064(9) C04A 0.0353(9) 0.0877(15) 0.1266(18) -0.0066(14) 0.0215(9) -0.0003(9) C04B 0.0403(10) 0.135(2) 0.0656(13) 0.0009(14) 0.0009(9) -0.0040(12) C04C 0.0440(9) 0.1040(16) 0.0730(14) -0.0066(13) 0.0064(9) -0.0097(11) C04D 0.0532(11) 0.0603(11) 0.0971(17) -0.0021(12) -0.0115(11) -0.0063(9) C44 0.1264(18) 0.0490(11) 0.0843(15) -0.0025(11) 0.0160(13) 0.0079(12) C04H 0.0660(12) 0.130(2) 0.0606(12) 0.0206(13) 0.0131(9) -0.0012(13) C04I 0.0645(11) 0.0878(14) 0.0799(14) 0.0203(12) 0.0187(9) 0.0233(10) C04J 0.1243(17) 0.0726(13) 0.0446(11) -0.0084(10) 0.0185(10) 0.0069(13) C04L 0.0352(10) 0.125(2) 0.192(3) 0.026(2) 0.0173(14) -0.0108(12) C04N 0.0555(12) 0.0667(13) 0.128(2) -0.0239(14) -0.0359(13) 0.0036(10) C04O 0.0935(12) 0.139(2) 0.0775(11) -0.0226(14) 0.0518(8) -0.0282(14) C04P 0.0867(16) 0.0658(13) 0.1015(19) 0.0048(14) -0.0317(14) -0.0002(12) C04Q 0.0587(12) 0.1164(17) 0.120(2) 0.0434(16) 0.0094(13) 0.0351(12) C04R 0.1035(16) 0.0971(17) 0.0661(13) 0.0164(12) 0.0290(10) 0.0090(14) C04S 0.1177(13) 0.148(2) 0.0967(13) -0.0226(15) 0.0707(8) -0.0500(14) C04T 0.1115(16) 0.1114(19) 0.0804(14) -0.0085(14) 0.0460(10) -0.0011(15) C04U 0.1154(19) 0.0628(13) 0.113(2) 0.0044(14) -0.0501(16) -0.0206(13) C04X 0.0762(12) 0.136(2) 0.1161(18) 0.0219(17) 0.0428(11) 0.0385(13) C04Y 0.0689(11) 0.156(2) 0.1037(15) -0.0036(17) 0.0459(9) 0.0090(14) C04Z 0.0368(10) 0.0999(17) 0.147(2) 0.0164(17) 0.0124(12) 0.0097(11) C05A 0.127(2) 0.221(3) 0.0528(13) 0.0454(17) 0.0232(13) 0.003(2) C05D 0.117(2) 0.187(3) 0.0645(17) 0.0411(18) -0.0255(15) -0.049(2) C05E 0.140(2) 0.123(2) 0.0625(16) 0.0208(15) 0.0101(15) 0.0374(18) C05G 0.149(3) 0.129(2) 0.0819(18) 0.0463(16) 0.0164(17) 0.013(2) C05H 0.1338(19) 0.1239(18) 0.0725(15) 0.0368(14) 0.0236(14) 0.0653(14) C05J 0.1382(19) 0.144(2) 0.0948(15) 0.0269(17) 0.0623(12) 0.0016(19) C4 0.150(3) 0.241(4) 0.081(2) 0.003(3) -0.005(2) 0.027(3) C7 0.0531(11) 0.0830(13) 0.1100(18) 0.0294(13) -0.0119(11) -0.0143(10) C11 0.279(5) 0.120(2) 0.138(3) 0.0649(19) 0.014(3) -0.017(3) C12 0.105(2) 0.205(4) 0.218(4) 0.028(3) -0.025(3) 0.019(3) C13 0.1318(19) 0.166(2) 0.171(2) 0.002(2) 0.0480(17) 0.0036(19) C14 0.132(3) 0.209(4) 0.220(4) -0.005(3) 0.057(2) 0.034(3) C014 0.0376(10) 0.0487(12) 0.0297(10) 0.000 0.0016(8) 0.000 C015 0.0377(7) 0.0568(9) 0.0425(8) -0.0108(7) 0.0056(6) -0.0065(7) C016 0.0348(9) 0.0421(11) 0.0395(11) 0.000 0.0059(8) 0.000 C16 0.0657(12) 0.0740(12) 0.0905(16) 0.0195(12) -0.0354(11) -0.0258(10) C017 0.0370(7) 0.0548(9) 0.0410(8) 0.0028(7) 0.0092(5) -0.0012(7) C17 0.138(2) 0.0914(16) 0.0952(19) 0.0145(15) -0.0489(15) -0.0410(15) C018 0.0426(7) 0.0480(8) 0.0412(8) -0.0027(7) 0.0093(6) 0.0064(7) C18 0.166(2) 0.0790(15) 0.0943(19) 0.0104(14) -0.0399(17) -0.0375(16) C19 0.0472(10) 0.0712(12) 0.1107(17) 0.0261(12) -0.0179(11) 0.0030(10) C20 0.1061(18) 0.0693(14) 0.1031(19) 0.0003(14) -0.0303(15) -0.0051(13) C020 0.0296(11) 0.0448(13) 0.089(2) 0.000 -0.0178(12) 0.000 C022 0.0387(8) 0.0676(11) 0.0478(10) 0.0042(9) -0.0028(7) -0.0023(8) C22 0.1377(18) 0.237(3) 0.121(2) 0.078(2) 0.0461(16) 0.1233(16) C23 0.092(2) 0.152(3) 0.251(4) -0.001(3) -0.019(3) -0.026(2) C024 0.0536(8) 0.0610(10) 0.0553(9) -0.0048(8) 0.0210(6) -0.0100(8) C24 0.0380(8) 0.0612(10) 0.0557(10) 0.0049(8) 0.0099(6) -0.0023(7) C025 0.0485(8) 0.0623(10) 0.0524(8) -0.0006(8) 0.0226(6) -0.0011(7) C26 0.0813(14) 0.145(2) 0.0676(13) 0.0421(13) 0.0148(10) 0.0096(14) C026 0.0385(8) 0.0653(11) 0.0664(11) -0.0096(9) 0.0092(7) 0.0029(8) C027 0.0360(7) 0.0567(9) 0.0444(9) 0.0008(8) 0.0026(6) -0.0068(7) C27 0.133(2) 0.118(2) 0.135(2) -0.002(2) 0.002(2) -0.0136(19) C28 0.0593(12) 0.167(2) 0.0840(16) 0.0277(16) 0.0098(11) 0.0196(14) C028 0.0529(10) 0.0535(10) 0.0472(10) -0.0077(8) -0.0059(8) -0.0061(8) C029 0.0350(8) 0.0851(13) 0.0546(11) 0.0057(10) -0.0006(7) 0.0008(9) C29 0.162(3) 0.280(5) 0.0568(17) 0.010(2) 0.0190(17) 0.051(3) C3 0.1613(5) 0.1541(5) 0.0677(5) 0.0178(5) -0.0068(5) 0.0700(5) C030 0.0662(10) 0.0709(12) 0.0578(11) 0.0046(10) 0.0179(8) 0.0140(9) C031 0.0530(9) 0.0753(12) 0.0615(11) 0.0084(10) 0.0125(8) 0.0020(9) C21 0.283(4) 0.0880(19) 0.139(3) -0.008(2) 0.045(3) 0.043(2) C63 0.206(3) 0.0878(18) 0.151(3) -0.016(2) -0.028(3) 0.048(2) C032 0.0382(8) 0.0732(12) 0.0567(11) -0.0010(10) 0.0002(7) 0.0001(8) C033 0.0653(9) 0.0800(13) 0.0580(9) -0.0136(9) 0.0297(7) -0.0062(9) C034 0.0504(9) 0.0822(13) 0.0569(10) -0.0163(9) 0.0174(7) -0.0032(9) C34 0.0912(14) 0.0746(13) 0.0848(16) 0.0161(12) -0.0440(12) -0.0288(11) C035 0.0622(11) 0.0510(10) 0.0661(12) -0.0077(9) -0.0007(9) -0.0003(9) C036 0.0607(11) 0.0542(10) 0.0670(13) 0.0009(10) -0.0038(10) -0.0048(9) C037 0.0690(11) 0.0552(10) 0.0441(9) -0.0146(8) 0.0069(8) -0.0034(9) C038 0.0655(10) 0.0919(14) 0.0409(9) -0.0060(10) 0.0135(7) -0.0155(10) C039 0.0499(9) 0.0708(11) 0.0549(10) 0.0076(9) 0.0105(7) 0.0151(8) C040 0.0710(13) 0.0689(12) 0.0694(14) 0.0081(11) -0.0254(11) -0.0172(10) C5 0.219(2) 0.1169(19) 0.0773(15) 0.0018(15) 0.0535(15) 0.0284(19) C41 0.152(2) 0.0991(17) 0.0947(18) -0.0011(15) -0.0321(16) -0.0311(16) C041 0.0463(9) 0.0836(13) 0.0617(11) -0.0180(10) 0.0125(7) -0.0070(9) C042 0.0447(10) 0.154(2) 0.0580(13) 0.0135(15) 0.0012(9) 0.0037(13) C043 0.0395(10) 0.1106(17) 0.0682(14) 0.0030(13) -0.0029(9) -0.0046(11) C43 0.223(4) 0.145(3) 0.227(4) -0.034(3) 0.085(3) -0.035(3) C044 0.0454(9) 0.1094(16) 0.0530(11) 0.0033(12) 0.0047(8) -0.0005(11) C45 0.167(3) 0.0701(16) 0.213(4) 0.013(2) -0.015(3) -0.0412(17) C46 0.099(2) 0.101(2) 0.216(3) -0.015(2) -0.054(2) 0.0153(17) C046 0.0820(10) 0.1134(17) 0.0708(10) -0.0234(11) 0.0490(7) -0.0229(11) C047 0.0825(14) 0.0614(12) 0.0994(18) 0.0198(12) -0.0461(13) -0.0260(10) C48 0.141(3) 0.141(2) 0.205(3) -0.067(2) -0.073(2) 0.026(2) C049 0.0703(13) 0.0499(11) 0.1008(18) -0.0172(11) -0.0278(12) -0.0002(10) C49 0.153(3) 0.124(2) 0.209(4) 0.061(2) 0.000(3) -0.004(2) C50 0.128(2) 0.0946(18) 0.165(2) 0.0138(18) 0.0019(19) -0.0019(17) C050 0.0889(15) 0.0754(15) 0.162(3) 0.0139(17) 0.0407(15) 0.0289(12) C051 0.1359(16) 0.0955(18) 0.1364(17) -0.0012(16) 0.0861(11) -0.0079(15) C51 0.0958(17) 0.0990(17) 0.165(2) -0.0245(18) -0.0358(17) 0.0044(15) C53 0.0590(13) 0.154(2) 0.0730(15) 0.0165(16) -0.0095(11) -0.0141(14) C053 0.0691(14) 0.1015(17) 0.102(2) 0.0216(16) -0.0278(14) -0.0119(13) C54 0.0770(13) 0.0756(13) 0.0902(16) 0.0162(12) -0.0353(12) -0.0292(10) C055 0.0919(15) 0.172(2) 0.0859(16) 0.0609(15) 0.0265(12) 0.0574(15) C057 0.1007(18) 0.172(3) 0.0731(15) 0.0543(16) 0.0156(13) 0.0278(18) C059 0.0570(10) 0.149(2) 0.150(2) -0.0079(19) 0.0494(10) 0.0218(13) C58 0.125(3) 0.151(3) 0.161(3) -0.042(3) -0.038(2) 0.012(2) C70 0.0529(9) 0.0512(10) 0.0607(10) 0.0049(9) 0.0108(7) 0.0005(8) C71 0.0526(9) 0.0556(10) 0.0429(9) -0.0008(8) 0.0061(7) -0.0070(8) C72 0.0528(9) 0.0609(10) 0.0408(9) -0.0091(8) 0.0026(7) 0.0023(8) C73 0.0473(9) 0.0594(10) 0.0514(10) -0.0013(9) -0.0004(8) 0.0045(8) C74 0.0405(8) 0.0514(9) 0.0513(9) -0.0027(8) 0.0054(6) 0.0009(7) C75 0.0513(8) 0.0510(9) 0.0505(9) 0.0017(8) 0.0179(6) 0.0016(7) C76 0.0469(8) 0.0598(10) 0.0403(8) 0.0008(8) 0.0116(6) 0.0035(7) C77 0.0379(7) 0.0570(9) 0.0398(8) -0.0041(7) 0.0094(5) 0.0051(7) C78 0.0377(7) 0.0659(10) 0.0485(9) 0.0036(8) 0.0080(6) 0.0067(8) C79 0.0406(8) 0.0703(11) 0.0552(10) 0.0029(9) 0.0103(7) 0.0032(8) C80 0.0328(7) 0.0576(9) 0.0478(9) 0.0054(8) 0.0056(6) -0.0036(7) C81 0.0392(7) 0.0610(10) 0.0439(8) -0.0037(8) 0.0076(6) -0.0019(7) C82 0.0475(9) 0.0589(10) 0.0443(10) -0.0077(8) -0.0050(7) -0.0055(8) O1 0.0638(9) 0.0962(11) 0.1258(14) 0.0069(11) 0.0149(9) -0.0040(8) O2 0.0570(10) 0.0603(10) 0.0698(12) 0.0132(9) -0.0132(9) -0.0055(8) C32 0.097(3) 0.096(3) 0.107(3) 0.029(3) 0.002(3) 0.029(2) C39 0.077(2) 0.100(3) 0.090(3) 0.034(2) -0.018(2) -0.003(2) C65 0.104(3) 0.119(4) 0.085(3) -0.007(3) -0.002(3) 0.012(3) C8 0.084(3) 0.155(4) 0.082(3) -0.010(3) 0.015(2) -0.002(3) C9 0.082(3) 0.144(4) 0.069(3) 0.000(3) -0.004(2) -0.025(3) C10 0.123(4) 0.161(4) 0.102(4) 0.017(4) 0.014(3) 0.029(4) C64 0.159(3) 0.066(2) 0.131(3) 0.010(2) 0.038(3) -0.011(3) C55 0.0549(18) 0.126(3) 0.077(2) -0.028(2) -0.0255(17) 0.0151(19) C56 0.0437(16) 0.167(4) 0.088(3) 0.014(3) 0.0013(16) -0.009(2) C57 0.083(2) 0.107(3) 0.091(3) 0.032(2) -0.018(2) 0.014(2) O1A 0.0362(19) 0.046(2) 0.045(2) 0.0022(18) -0.0103(17) 0.0004(17) C61 0.060(3) 0.124(5) 0.071(4) -0.011(4) -0.015(3) -0.007(3) C1A 0.128(4) 0.187(6) 0.068(3) 0.016(4) -0.009(3) -0.024(4) C31 0.102(4) 0.098(4) 0.088(4) 0.012(3) 0.011(3) 0.032(3) C3A 0.180(5) 0.174(6) 0.114(4) -0.009(4) 0.055(3) -0.009(5) C35 0.125(5) 0.166(6) 0.091(4) 0.025(4) 0.027(3) 0.018(4) C6A 0.100(4) 0.183(6) 0.135(5) 0.029(5) 0.002(4) -0.024(4) C15 0.060(3) 0.107(4) 0.098(5) -0.023(4) -0.013(3) 0.024(3) C25 0.102(5) 0.159(7) 0.128(6) 0.010(6) 0.005(4) 0.008(5) C36A 0.141(5) 0.176(6) 0.185(6) 0.055(5) 0.047(4) 0.061(4) C37A 0.084(3) 0.185(5) 0.107(4) -0.003(4) -0.021(3) 0.023(4) C38A 0.085(3) 0.136(4) 0.115(4) 0.036(3) 0.023(3) 0.059(3) C47 0.137(4) 0.067(3) 0.124(4) -0.007(3) 0.029(3) -0.034(3) C42 0.058(4) 0.125(5) 0.104(5) -0.027(4) 0.002(3) -0.011(4) C36B 0.089(3) 0.148(4) 0.082(3) 0.043(3) 0.015(2) 0.047(3) C37B 0.067(3) 0.192(6) 0.185(6) 0.038(5) -0.010(4) 0.011(4) C38B 0.130(4) 0.170(5) 0.136(5) 0.051(4) 0.012(4) 0.053(4) C30 0.287(3) 0.101(2) 0.0799(16) 0.0015(16) 0.0823(17) 0.019(2) C33 0.237(3) 0.100(3) 0.0656(15) -0.0036(17) 0.0887(14) 0.032(2) C6 0.360(6) 0.175(4) 0.090(3) -0.030(3) -0.007(4) -0.032(4) C59 0.1615(8) 0.1551(8) 0.0682(8) 0.0151(8) -0.0120(8) 0.0691(8) C38 0.1631(8) 0.1560(8) 0.0714(8) 0.0167(8) -0.0070(8) 0.0748(8) C40 0.1665(8) 0.1588(8) 0.0735(8) 0.0207(8) -0.0050(8) 0.0653(8) C33A 0.111(4) 0.159(5) 0.096(4) 0.024(4) 0.036(3) -0.055(4) C36 0.185(2) 0.128(2) 0.157(2) 0.0386(19) 0.1093(14) 0.0573(18) N38 0.304(3) 0.307(5) 0.249(3) -0.002(3) 0.189(2) 0.052(3) C37 0.166(3) 0.191(3) 0.191(3) 0.010(3) 0.0847(19) 0.022(2) C1 0.117(2) 0.098(3) 0.200(4) 0.024(3) 0.103(2) 0.034(2) C2 0.232(4) 0.225(4) 0.238(4) 0.011(3) 0.100(3) 0.005(3) N3 0.309(6) 0.294(6) 0.306(6) 0.004(5) 0.096(5) 0.028(5) O4 0.0716(9) 0.0999(11) 0.0891(10) 0.0195(9) 0.0197(7) -0.0016(8) O6 0.1112(15) 0.159(2) 0.166(2) 0.0128(18) 0.0318(14) 0.0214(15) O3 0.196(3) 0.126(2) 0.257(4) -0.014(2) 0.012(3) 0.0242(19) O5 0.169(2) 0.208(3) 0.249(3) 0.097(2) 0.019(2) -0.034(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 Ti2 3.2319(5) . ? Ti1 O00B 2.1223(11) . ? Ti1 O00C 2.0950(12) . ? Ti1 O00E 1.8732(12) . ? Ti1 O00I 1.8323(11) . ? Ti1 O00M 1.8024(12) . ? Ti1 O009 2.1107(12) 2_655 ? Ti2 Ti3 3.0894(5) . ? Ti2 O00A 1.9635(11) . ? Ti2 O00B 1.9954(12) . ? Ti2 O00E 2.1302(11) . ? Ti2 O00J 1.8747(12) . ? Ti2 O00U 2.1909(13) . ? Ti2 O00Y 1.7682(13) . ? Ti3 Ti4 3.1378(5) . ? Ti3 O00A 2.0190(10) . ? Ti3 O00D 2.0027(13) . ? Ti3 O00E 1.8928(12) . ? Ti3 O00Q 2.0206(13) . ? Ti3 O00R 1.7904(11) . ? Ti3 O00V 2.0515(14) . ? Ti4 O00A 1.8760(12) . ? Ti4 O00D 2.1150(10) . ? Ti4 O00F 2.1166(12) . ? Ti4 O00G 2.0951(13) . ? Ti4 O00L 1.8354(10) . ? Ti4 O00P 1.7831(14) . ? Ti5 Ti6 3.1588(5) . ? Ti5 O00H 2.0919(13) . ? Ti5 O00K 2.1067(13) . ? Ti5 O00N 2.1405(11) . ? Ti5 O00O 1.8649(14) . ? Ti5 O00X 1.8378(12) . ? Ti5 O011 1.7936(14) . ? Ti6 Ti7 3.0719(6) . ? Ti6 O00N 1.9918(14) . ? Ti6 O00O 2.0444(11) . ? Ti6 O00S 1.9095(15) . ? Ti6 O65 1.930(2) . ? Ti6 C26 2.704(3) . ? Ti6 O1 2.134(2) . ? Ti6 O2 1.7768(17) . ? Ti6 O1A 1.738(4) . ? Ti7 Ti8 3.2181(6) . ? Ti7 O00O 1.9523(14) . ? Ti7 O00S 2.1176(11) . ? Ti7 O00W 1.9976(14) . ? Ti7 O013 1.8197(17) . ? Ti7 O63 1.8375(16) . ? Ti7 O64 2.246(2) . ? Ti8 O00S 1.8705(14) . ? Ti8 O00T 2.1134(15) . ? Ti8 O00W 2.1186(11) . ? Ti8 O00Z 1.7954(15) . ? Ti8 O010 2.1258(16) 2_655 ? Ti8 O012 1.8273(12) . ? O00B C018 1.3939(18) . ? O00C C016 1.2621(16) . ? O00D C01T 1.3985(18) . ? O00F C015 1.252(2) . ? O00G C01A 1.242(2) . ? O00H C01A 1.247(2) . ? O00I C01O 1.3719(18) . ? O00J C80 1.3901(17) . ? O00K C015 1.246(2) . ? O00L C01X 1.3571(19) . ? O00M C01K 1.355(2) . ? O00N C82 1.411(3) . ? O00P C025 1.374(2) . ? O00Q C24 1.258(2) . ? O00R C01J 1.359(2) . ? O00T C01D 1.2546(19) . ? O00U C24 1.2466(18) . ? O00V H00A 0.8849 . ? O00V H00B 0.8857 . ? O00W C022 1.382(2) . ? O00X C02I 1.3582(19) . ? O00Y C04R 1.416(3) . ? O00Z C03A 1.342(2) . ? O009 C014 1.2497(16) . ? O010 C020 1.254(2) . ? O011 C02J 1.355(3) . ? O012 C16 1.382(3) . ? O013 C03O 1.371(3) . ? C62 C01T 1.428(3) . ? C62 C02K 1.518(2) . ? C62 C02N 1.401(2) . ? O63 C13 1.461(4) . ? O64 C26 1.288(3) . ? O65 C26 1.172(3) . ? C01A C015 1.538(3) . ? C01B C01T 1.369(2) . ? C01B C026 1.408(2) . ? C01B C74 1.505(3) . ? C01D C020 1.544(4) . ? C01F C01J 1.389(3) . ? C01F C73 1.380(2) . ? C01F C74 1.510(3) . ? C01J C71 1.401(3) . ? C01K C01Q 1.388(3) . ? C01K C01R 1.404(3) . ? C01O C02X 1.412(3) . ? C01O C72 1.390(2) . ? C01Q C02S 1.506(3) . ? C01Q C035 1.407(3) . ? C01R C70 1.396(3) . ? C01R C75 1.509(3) . ? C01S C01X 1.394(2) . ? C01S C02O 1.399(2) . ? C01S C81 1.526(3) . ? C01X C02G 1.396(3) . ? C02B C02J 1.391(3) . ? C02B C02P 1.402(4) . ? C02B C03E 1.496(3) . ? C02C C025 1.394(3) . ? C02C C033 1.369(3) . ? C02C C034 1.522(3) . ? C02E C02J 1.392(2) . ? C02E C02U 1.512(3) . ? C02E C031 1.411(3) . ? C02F H02F 0.9500 . ? C02F C039 1.388(3) . ? C02F C76 1.392(2) . ? C02G C034 1.515(3) . ? C02G C038 1.418(3) . ? C02H C03I 1.518(3) . ? C02H C03W 1.392(3) . ? C02H C022 1.398(3) . ? C02I C02L 1.403(3) . ? C02I C03B 1.415(3) . ? C02K H02A 0.9900 . ? C02K H02B 0.9900 . ? C02K C024 1.524(3) . ? C02L C02U 1.497(3) . ? C02L C044 1.398(3) . ? C02M H02M 0.9500 . ? C02M C039 1.389(3) . ? C02M C77 1.377(2) . ? C02N H02N 0.9500 . ? C02N C02Z 1.364(3) . ? C02O H02O 0.9500 . ? C02O C03L 1.393(3) . ? C02P H02P 0.9500 . ? C02P C030 1.392(3) . ? C02Q H02Q 0.9500 . ? C02Q C027 1.400(2) . ? C02Q C032 1.382(3) . ? C02R H02C 0.9900 . ? C02R H02D 0.9900 . ? C02R C71 1.503(3) . ? C02R C72 1.513(3) . ? C02S H02E 0.9900 . ? C02S H02G 0.9900 . ? C02S C02X 1.519(3) . ? C02U H02H 0.9900 . ? C02U H02I 0.9900 . ? C02V C03A 1.406(3) . ? C02V C03I 1.516(3) . ? C02V C04P 1.373(3) . ? C02W C03F 1.400(3) . ? C02W C033 1.387(3) . ? C02W C046 1.528(3) . ? C02X C049 1.389(3) . ? C02Y C03C 1.391(3) . ? C02Y C71 1.407(2) . ? C02Z C04A 1.528(3) . ? C02Z C026 1.383(3) . ? C03A C040 1.410(3) . ? C03B C03P 1.412(3) . ? C03B C041 1.501(3) . ? C03C C3 1.526(4) . ? C03C C73 1.394(3) . ? C03D H03A 0.9900 . ? C03D H03B 0.9900 . ? C03D C03G 1.535(3) . ? C03D C028 1.489(3) . ? C03E H03C 0.9900 . ? C03E H03D 0.9900 . ? C03E C037 1.539(3) . ? C03F H03F 0.9500 . ? C03F C024 1.393(3) . ? C03G C19 1.380(4) . ? C03G C036 1.379(3) . ? C03H H03H 0.9500 . ? C03H C04J 1.364(4) . ? C03H C028 1.408(3) . ? C03I H03E 0.9900 . ? C03I H03G 0.9900 . ? C03J C44 1.530(3) . ? C03J C035 1.407(3) . ? C03J C70 1.370(3) . ? C03L C04H 1.546(3) . ? C03L C038 1.394(3) . ? C03M H03I 0.9900 . ? C03M H03J 0.9900 . ? C03M C03Q 1.523(3) . ? C03M C029 1.521(3) . ? C03N H03N 0.9500 . ? C03N C03V 1.366(3) . ? C03N C029 1.384(3) . ? C03O C03Q 1.405(3) . ? C03O C03U 1.426(3) . ? C03P H03P 0.9500 . ? C03P C042 1.356(4) . ? C03Q C043 1.379(3) . ? C03R C032 1.529(2) . ? C03R C55 1.490(5) . ? C03R C56 1.529(5) . ? C03R C57 1.578(4) . ? C03R C15 1.579(8) . ? C03R C25 1.462(8) . ? C03R C42 1.584(7) . ? C03S H03S 0.9500 . ? C03S C04N 1.373(3) . ? C03S C72 1.387(3) . ? C03T C04T 1.533(3) . ? C03T C04X 1.536(3) . ? C03T C030 1.537(4) . ? C03T C051 1.501(4) . ? C03U C04C 1.403(3) . ? C03U C041 1.495(3) . ? C03V C03W 1.408(4) . ? C03V C05H 1.519(4) . ? C03W H03W 0.9500 . ? C03X C04D 1.385(4) . ? C03X C036 1.418(3) . ? C03X C053 1.526(3) . ? C03Y H03Y 0.9500 . ? C03Y C04J 1.391(3) . ? C03Y C037 1.378(3) . ? C03Z C04D 1.384(3) . ? C03Z C7 1.529(4) . ? C03Z C19 1.363(3) . ? C04A C04L 1.589(4) . ? C04A C04Z 1.515(4) . ? C04A C059 1.489(5) . ? C04B C04C 1.397(4) . ? C04B C043 1.400(3) . ? C04B C53 1.531(4) . ? C04C H04C 0.9500 . ? C04D H04D 0.9500 . ? C44 C21 1.476(5) . ? C44 C63 1.511(4) . ? C44 C64 1.530(8) . ? C44 C47 1.733(5) . ? C04H C05A 1.529(5) . ? C04H C05D 1.527(4) . ? C04H C05G 1.480(4) . ? C04I C04Q 1.496(3) . ? C04I C039 1.567(3) . ? C04I C050 1.537(4) . ? C04I C055 1.516(4) . ? C04J C5 1.524(4) . ? C04L H04A 0.9800 . ? C04L H04B 0.9800 . ? C04L H04E 0.9800 . ? C04N C049 1.396(3) . ? C04N C51 1.549(4) . ? C04O H04F 0.9800 . ? C04O H04G 0.9800 . ? C04O H04H 0.9800 . ? C04O C046 1.560(3) . ? C04P H04P 0.9500 . ? C04P C20 1.415(4) . ? C04Q H04I 0.9800 . ? C04Q H04J 0.9800 . ? C04Q H04K 0.9800 . ? C04R H04R 1.0000 . ? C04R C05E 1.529(4) . ? C04R C05J 1.484(5) . ? C04S H04L 0.9800 . ? C04S H04M 0.9800 . ? C04S H04N 0.9800 . ? C04S C046 1.547(4) . ? C04T H04O 0.9800 . ? C04T H04Q 0.9800 . ? C04T H04S 0.9800 . ? C04U H04U 0.9500 . ? C04U C20 1.397(4) . ? C04U C040 1.389(3) . ? C04X H04T 0.9800 . ? C04X H04V 0.9800 . ? C04X H04W 0.9800 . ? C04Y H04X 0.9800 . ? C04Y H04Y 0.9800 . ? C04Y H 0.9800 . ? C04Y C046 1.542(3) . ? C04Z H04Z 0.9800 . ? C04Z HA 0.9800 . ? C04Z HB 0.9800 . ? C05A H05A 0.9800 . ? C05A H05B 0.9800 . ? C05A H05C 0.9800 . ? C05D H05D 0.9800 . ? C05D H05E 0.9800 . ? C05D H05F 0.9800 . ? C05E H05G 0.9800 . ? C05E H05H 0.9800 . ? C05E H05I 0.9800 . ? C05G H05J 0.9800 . ? C05G H05K 0.9800 . ? C05G H05L 0.9800 . ? C05H C11 1.517(6) . ? C05H C22 1.525(5) . ? C05H C057 1.483(4) . ? C05J H05M 0.9800 . ? C05J H05N 0.9800 . ? C05J H05O 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C4 C27 1.458(6) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 C54 1.466(3) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C12 C13 1.519(4) . ? C13 H13 1.0000 . ? C13 C14 1.492(5) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C014 C016 1.505(3) . ? C16 C34 1.386(3) . ? C16 C54 1.400(3) . ? C017 C78 1.508(3) . ? C017 C79 1.387(2) . ? C017 C80 1.411(3) . ? C17 H17 0.9500 . ? C17 C41 1.363(4) . ? C17 C54 1.371(4) . ? C018 C76 1.403(3) . ? C018 C77 1.386(2) . ? C18 H18 0.9500 . ? C18 C34 1.322(4) . ? C18 C41 1.400(4) . ? C19 O2 1.359(3) . ? C19 O1A 1.657(5) . ? C20 C50 1.549(4) . ? C022 C029 1.402(3) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C23 C51 1.552(7) . ? C024 C025 1.388(2) . ? C24 H24 0.9500 . ? C26 H26 0.9500 . ? C026 H026 0.9500 . ? C027 C80 1.391(3) . ? C027 C81 1.497(3) . ? C27 C29 1.544(7) . ? C27 C41 1.546(5) . ? C27 C58 1.471(6) . ? C28 C042 1.566(3) . ? C28 C36A 1.479(10) . ? C28 C37A 1.679(9) . ? C28 C38A 1.474(8) . ? C28 C36B 1.536(7) . ? C28 C37B 1.433(8) . ? C28 C38B 1.689(9) . ? C028 C82 1.411(2) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C3 C59 1.457(5) . ? C3 C38 1.452(5) . ? C3 C40 1.590(6) . ? C030 C031 1.382(3) . ? C031 H031 0.9500 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C032 C79 1.399(3) . ? C033 H033 0.9500 . ? C034 H03K 0.9900 . ? C034 H03L 0.9900 . ? C34 C047 1.539(4) . ? C035 H035 0.9500 . ? C036 H036 0.9500 . ? C037 C82 1.379(3) . ? C038 H038 0.9500 . ? C040 C047 1.476(3) . ? C5 C30 1.428(4) . ? C5 C33 1.396(5) . ? C5 C6 1.887(5) . ? C5 C33A 1.954(9) . ? C041 H04 0.9900 . ? C041 HC 0.9900 . ? C042 C044 1.415(4) . ? C043 H043 0.9500 . ? C43 H43A 0.9799 . ? C43 H43B 0.9806 . ? C43 H43C 0.9800 . ? C43 C50 1.534(8) . ? C044 H044 0.9500 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C45 C50 1.343(5) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C46 C51 1.529(5) . ? C047 H1 0.9900 . ? C047 HD 0.9900 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C48 C51 1.369(6) . ? C049 H049 0.9500 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C49 C50 1.605(6) . ? C050 H05P 0.9800 . ? C050 H05Q 0.9800 . ? C050 H05R 0.9800 . ? C051 H05S 0.9800 . ? C051 H05T 0.9800 . ? C051 H05U 0.9800 . ? C53 C8 1.495(8) . ? C53 C9 1.483(5) . ? C53 C10 1.423(6) . ? C53 C1A 1.606(9) . ? C53 C3A 1.530(9) . ? C53 C6A 1.556(8) . ? C053 C32 1.730(7) . ? C053 C39 1.470(6) . ? C053 C65 1.512(6) . ? C053 C61 1.506(6) . ? C053 C31 1.365(7) . ? C053 C35 1.782(10) . ? C055 H05V 0.9800 . ? C055 H05W 0.9800 . ? C055 H05X 0.9800 . ? C057 H05Y 0.9800 . ? C057 HE 0.9800 . ? C057 HF 0.9800 . ? C059 H05Z 0.9800 . ? C059 HG 0.9800 . ? C059 HH 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C70 H70 0.9500 . ? C73 H73 0.9500 . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C75 C76 1.521(2) . ? C77 C78 1.524(3) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 H79 0.9500 . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? O1 H1A 0.8903 . ? O1 H1B 0.8907 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C1A H1AA 0.9800 . ? C1A H1AB 0.9800 . ? C1A H1AC 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C3A H3AA 0.9800 . ? C3A H3AB 0.9800 . ? C3A H3AC 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C6A H6AA 0.9800 . ? C6A H6AB 0.9800 . ? C6A H6AC 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C36A H36A 0.9799 . ? C36A H36B 0.9798 . ? C36A H36C 0.9801 . ? C37A H37A 0.9801 . ? C37A H37B 0.9795 . ? C37A H37C 0.9799 . ? C38A H38A 0.9796 . ? C38A H38B 0.9800 . ? C38A H38C 0.9802 . ? C47 H47A 0.9800 . ? C47 H47B 0.9795 . ? C47 H47C 0.9798 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C36B H36D 0.9800 . ? C36B H36E 0.9800 . ? C36B H36F 0.9800 . ? C37B H37D 0.9807 . ? C37B H37E 0.9791 . ? C37B H37F 0.9802 . ? C38B H38D 0.9800 . ? C38B H38E 0.9800 . ? C38B H38F 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C6 H6A 0.9796 . ? C6 H6B 0.9808 . ? C6 H6C 0.9779 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C38 H38G 0.9800 . ? C38 H38H 0.9800 . ? C38 H38I 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C33A H33D 0.9806 . ? C33A H33E 0.9801 . ? C33A H33F 0.9803 . ? C36 H36G 0.9802 . ? C36 H36H 0.9802 . ? C36 H36I 0.9801 . ? C36 C37 1.477(7) . ? N38 H33F 1.3840 . ? N38 C37 1.214(7) . ? C1 H1C 0.9800 . ? C1 H1D 0.9800 . ? C1 H1E 0.9800 . ? C1 C2 1.538(5) . ? C2 N3 1.255(6) . ? O4 H4D 0.8708 . ? O4 H4E 0.8699 . ? O6 H6D 0.8699 . ? O6 H6E 0.8703 . ? O3 H3A 0.8702 . ? O3 H3B 0.8693 . ? O5 H5A 0.8701 . ? O5 H5B 0.8704 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O00B Ti1 Ti2 36.92(3) . . ? O00C Ti1 Ti2 120.38(3) . . ? O00C Ti1 O00B 84.97(4) . . ? O00C Ti1 O009 77.11(5) . 2_655 ? O00E Ti1 Ti2 38.95(3) . . ? O00E Ti1 O00B 75.86(4) . . ? O00E Ti1 O00C 154.55(4) . . ? O00E Ti1 O009 86.34(5) . 2_655 ? O00I Ti1 Ti2 141.73(4) . . ? O00I Ti1 O00B 178.04(5) . . ? O00I Ti1 O00C 95.92(5) . . ? O00I Ti1 O00E 102.78(5) . . ? O00I Ti1 O009 88.04(5) . 2_655 ? O00M Ti1 Ti2 98.12(4) . . ? O00M Ti1 O00B 87.65(5) . . ? O00M Ti1 O00C 88.66(5) . . ? O00M Ti1 O00E 106.83(6) . . ? O00M Ti1 O00I 94.11(5) . . ? O00M Ti1 O009 165.76(5) . 2_655 ? O009 Ti1 Ti2 88.72(3) 2_655 . ? O009 Ti1 O00B 90.46(4) 2_655 . ? Ti3 Ti2 Ti1 70.097(12) . . ? O00A Ti2 Ti1 108.97(3) . . ? O00A Ti2 Ti3 39.78(3) . . ? O00A Ti2 O00B 148.64(4) . . ? O00A Ti2 O00E 75.41(4) . . ? O00A Ti2 O00U 86.78(5) . . ? O00B Ti2 Ti1 39.71(3) . . ? O00B Ti2 Ti3 109.55(3) . . ? O00B Ti2 O00E 73.26(4) . . ? O00B Ti2 O00U 88.41(5) . . ? O00E Ti2 Ti1 33.56(3) . . ? O00E Ti2 Ti3 37.09(3) . . ? O00E Ti2 O00U 78.86(5) . . ? O00J Ti2 Ti1 104.10(4) . . ? O00J Ti2 Ti3 110.20(4) . . ? O00J Ti2 O00A 92.86(5) . . ? O00J Ti2 O00B 94.62(5) . . ? O00J Ti2 O00E 106.21(5) . . ? O00J Ti2 O00U 174.66(5) . . ? O00U Ti2 Ti1 81.02(4) . . ? O00U Ti2 Ti3 72.74(3) . . ? O00Y Ti2 Ti1 136.00(5) . . ? O00Y Ti2 Ti3 139.62(5) . . ? O00Y Ti2 O00A 109.90(6) . . ? O00Y Ti2 O00B 99.94(6) . . ? O00Y Ti2 O00E 159.21(5) . . ? O00Y Ti2 O00J 93.77(6) . . ? O00Y Ti2 O00U 81.37(5) . . ? Ti2 Ti3 Ti4 72.476(12) . . ? O00A Ti3 Ti2 38.48(3) . . ? O00A Ti3 Ti4 34.81(3) . . ? O00A Ti3 O00Q 98.85(5) . . ? O00A Ti3 O00V 85.61(5) . . ? O00D Ti3 Ti2 108.85(3) . . ? O00D Ti3 Ti4 41.71(3) . . ? O00D Ti3 O00A 75.17(4) . . ? O00D Ti3 O00Q 84.20(5) . . ? O00D Ti3 O00V 102.62(5) . . ? O00E Ti3 Ti2 42.74(3) . . ? O00E Ti3 Ti4 114.44(3) . . ? O00E Ti3 O00A 79.65(5) . . ? O00E Ti3 O00D 150.53(5) . . ? O00E Ti3 O00Q 84.79(5) . . ? O00E Ti3 O00V 90.34(5) . . ? O00Q Ti3 Ti2 84.22(3) . . ? O00Q Ti3 Ti4 100.18(4) . . ? O00Q Ti3 O00V 172.68(6) . . ? O00R Ti3 Ti2 154.19(5) . . ? O00R Ti3 Ti4 132.91(4) . . ? O00R Ti3 O00A 164.03(5) . . ? O00R Ti3 O00D 96.47(5) . . ? O00R Ti3 O00E 111.46(6) . . ? O00R Ti3 O00Q 93.71(5) . . ? O00R Ti3 O00V 82.96(5) . . ? O00V Ti3 Ti2 95.92(3) . . ? O00V Ti3 Ti4 86.81(4) . . ? O00A Ti4 Ti3 37.91(3) . . ? O00A Ti4 O00D 75.59(4) . . ? O00A Ti4 O00F 156.47(4) . . ? O00A Ti4 O00G 92.33(5) . . ? O00D Ti4 Ti3 39.05(3) . . ? O00D Ti4 O00F 82.88(4) . . ? O00F Ti4 Ti3 118.88(3) . . ? O00G Ti4 Ti3 81.80(4) . . ? O00G Ti4 O00D 86.99(4) . . ? O00G Ti4 O00F 76.99(5) . . ? O00L Ti4 Ti3 138.50(4) . . ? O00L Ti4 O00A 103.49(5) . . ? O00L Ti4 O00D 173.94(6) . . ? O00L Ti4 O00F 96.91(5) . . ? O00L Ti4 O00G 87.06(5) . . ? O00P Ti4 Ti3 107.70(4) . . ? O00P Ti4 O00A 102.79(6) . . ? O00P Ti4 O00D 92.82(5) . . ? O00P Ti4 O00F 87.45(5) . . ? O00P Ti4 O00G 164.35(6) . . ? O00P Ti4 O00L 93.22(5) . . ? O00H Ti5 Ti6 82.65(3) . . ? O00H Ti5 O00K 77.06(5) . . ? O00H Ti5 O00N 88.08(5) . . ? O00K Ti5 Ti6 118.01(3) . . ? O00K Ti5 O00N 82.59(5) . . ? O00N Ti5 Ti6 38.44(4) . . ? O00O Ti5 Ti6 38.06(4) . . ? O00O Ti5 O00H 90.48(6) . . ? O00O Ti5 O00K 155.21(4) . . ? O00O Ti5 O00N 75.57(5) . . ? O00X Ti5 Ti6 140.25(5) . . ? O00X Ti5 O00H 87.44(5) . . ? O00X Ti5 O00K 96.77(5) . . ? O00X Ti5 O00N 175.50(6) . . ? O00X Ti5 O00O 104.08(6) . . ? O011 Ti5 Ti6 105.59(4) . . ? O011 Ti5 O00H 165.43(6) . . ? O011 Ti5 O00K 88.41(6) . . ? O011 Ti5 O00N 91.19(5) . . ? O011 Ti5 O00O 103.43(6) . . ? O011 Ti5 O00X 93.25(6) . . ? Ti7 Ti6 Ti5 72.053(13) . . ? O00N Ti6 Ti5 41.92(3) . . ? O00N Ti6 Ti7 109.65(3) . . ? O00N Ti6 O00O 75.22(5) . . ? O00N Ti6 C26 91.79(8) . . ? O00N Ti6 O1 100.32(7) . . ? O00O Ti6 Ti5 34.22(4) . . ? O00O Ti6 Ti7 38.69(4) . . ? O00O Ti6 C26 83.30(6) . . ? O00O Ti6 O1 80.47(6) . . ? O00S Ti6 Ti5 113.45(4) . . ? O00S Ti6 Ti7 42.87(3) . . ? O00S Ti6 O00N 152.38(5) . . ? O00S Ti6 O00O 79.24(5) . . ? O00S Ti6 O65 89.62(8) . . ? O00S Ti6 C26 74.80(8) . . ? O00S Ti6 O1 85.51(7) . . ? O65 Ti6 Ti5 102.16(6) . . ? O65 Ti6 Ti7 87.73(5) . . ? O65 Ti6 O00N 85.75(8) . . ? O65 Ti6 O00O 102.38(6) . . ? O65 Ti6 C26 22.24(7) . . ? O65 Ti6 O1 173.82(8) . . ? C26 Ti6 Ti5 92.73(6) . . ? C26 Ti6 Ti7 65.57(6) . . ? O1 Ti6 Ti5 83.31(5) . . ? O1 Ti6 Ti7 91.28(5) . . ? O1 Ti6 C26 156.49(8) . . ? O2 Ti6 Ti5 130.45(7) . . ? O2 Ti6 Ti7 154.73(8) . . ? O2 Ti6 O00N 95.52(8) . . ? O2 Ti6 O00O 158.03(7) . . ? O2 Ti6 O00S 112.07(8) . . ? O2 Ti6 O65 96.63(9) . . ? O2 Ti6 C26 117.33(9) . . ? O2 Ti6 O1 81.72(9) . . ? O1A Ti6 Ti5 114.95(13) . . ? O1A Ti6 Ti7 132.87(17) . . ? O1A Ti6 O00N 100.53(16) . . ? O1A Ti6 O00O 126.58(14) . . ? O1A Ti6 O00S 103.06(17) . . ? O1A Ti6 O65 130.76(15) . . ? O1A Ti6 C26 149.64(14) . . ? Ti6 Ti7 Ti8 70.900(14) . . ? O00O Ti7 Ti6 40.88(3) . . ? O00O Ti7 Ti8 110.16(3) . . ? O00O Ti7 O00S 76.51(5) . . ? O00O Ti7 O00W 150.08(5) . . ? O00O Ti7 O64 85.47(7) . . ? O00S Ti7 Ti6 37.84(4) . . ? O00S Ti7 Ti8 33.68(4) . . ? O00S Ti7 O64 80.63(6) . . ? O00W Ti7 Ti6 109.89(4) . . ? O00W Ti7 Ti8 39.93(3) . . ? O00W Ti7 O00S 73.57(5) . . ? O00W Ti7 O64 89.53(7) . . ? O013 Ti7 Ti6 118.72(5) . . ? O013 Ti7 Ti8 106.79(6) . . ? O013 Ti7 O00O 96.45(7) . . ? O013 Ti7 O00S 112.84(7) . . ? O013 Ti7 O00W 95.21(7) . . ? O013 Ti7 O63 91.01(8) . . ? O013 Ti7 O64 166.49(7) . . ? O63 Ti7 Ti6 134.81(7) . . ? O63 Ti7 Ti8 135.42(6) . . ? O63 Ti7 O00O 107.87(8) . . ? O63 Ti7 O00S 155.41(8) . . ? O63 Ti7 O00W 99.37(7) . . ? O63 Ti7 O64 75.72(8) . . ? O64 Ti7 Ti6 71.01(5) . . ? O64 Ti7 Ti8 84.91(5) . . ? O00S Ti8 Ti7 38.89(3) . . ? O00S Ti8 O00T 154.88(5) . . ? O00S Ti8 O00W 76.09(5) . . ? O00S Ti8 O010 88.49(6) . 2_655 ? O00T Ti8 Ti7 119.12(3) . . ? O00T Ti8 O00W 83.74(5) . . ? O00T Ti8 O010 76.92(6) . 2_655 ? O00W Ti8 Ti7 37.25(4) . . ? O00W Ti8 O010 90.98(5) . 2_655 ? O00Z Ti8 Ti7 100.28(4) . . ? O00Z Ti8 O00S 105.75(7) . . ? O00Z Ti8 O00T 88.31(6) . . ? O00Z Ti8 O00W 88.57(5) . . ? O00Z Ti8 O010 165.18(7) . 2_655 ? O00Z Ti8 O012 93.68(6) . . ? O010 Ti8 Ti7 88.17(4) 2_655 . ? O012 Ti8 Ti7 142.18(5) . . ? O012 Ti8 O00S 103.48(6) . . ? O012 Ti8 O00T 96.09(6) . . ? O012 Ti8 O00W 177.74(7) . . ? O012 Ti8 O010 86.78(6) . 2_655 ? Ti2 O00A Ti3 101.73(5) . . ? Ti4 O00A Ti2 146.99(6) . . ? Ti4 O00A Ti3 107.28(5) . . ? Ti2 O00B Ti1 103.38(4) . . ? C018 O00B Ti1 130.02(10) . . ? C018 O00B Ti2 126.53(10) . . ? C016 O00C Ti1 114.86(11) . . ? Ti3 O00D Ti4 99.25(4) . . ? C01T O00D Ti3 129.10(10) . . ? C01T O00D Ti4 131.62(11) . . ? Ti1 O00E Ti2 107.49(5) . . ? Ti1 O00E Ti3 149.33(5) . . ? Ti3 O00E Ti2 100.17(5) . . ? C015 O00F Ti4 115.37(12) . . ? C01A O00G Ti4 115.98(13) . . ? C01A O00H Ti5 115.97(13) . . ? C01O O00I Ti1 135.87(12) . . ? C80 O00J Ti2 132.04(11) . . ? C015 O00K Ti5 115.56(13) . . ? C01X O00L Ti4 133.94(11) . . ? C01K O00M Ti1 138.96(12) . . ? Ti6 O00N Ti5 99.65(6) . . ? C82 O00N Ti5 131.36(11) . . ? C82 O00N Ti6 128.67(10) . . ? Ti5 O00O Ti6 107.72(6) . . ? Ti5 O00O Ti7 147.55(6) . . ? Ti7 O00O Ti6 100.43(5) . . ? C025 O00P Ti4 138.59(11) . . ? C24 O00Q Ti3 123.58(11) . . ? C01J O00R Ti3 155.23(11) . . ? Ti6 O00S Ti7 99.29(6) . . ? Ti8 O00S Ti6 149.87(7) . . ? Ti8 O00S Ti7 107.43(6) . . ? C01D O00T Ti8 115.71(13) . . ? C24 O00U Ti2 130.43(13) . . ? Ti3 O00V H00A 109.9 . . ? Ti3 O00V H00B 110.5 . . ? H00A O00V H00B 103.5 . . ? Ti7 O00W Ti8 102.82(6) . . ? C022 O00W Ti7 126.63(10) . . ? C022 O00W Ti8 130.41(11) . . ? C02I O00X Ti5 131.49(12) . . ? C04R O00Y Ti2 152.85(13) . . ? C03A O00Z Ti8 139.38(16) . . ? C014 O009 Ti1 115.14(12) . 2_655 ? C020 O010 Ti8 115.75(13) . 2_655 ? C02J O011 Ti5 138.65(12) . . ? C16 O012 Ti8 134.57(16) . . ? C03O O013 Ti7 137.39(15) . . ? C01T C62 C02K 125.03(15) . . ? C02N C62 C01T 115.81(16) . . ? C02N C62 C02K 119.11(18) . . ? C13 O63 Ti7 154.80(18) . . ? C26 O64 Ti7 123.26(18) . . ? C26 O65 Ti6 119.2(2) . . ? O00G C01A O00H 128.18(19) . . ? O00G C01A C015 116.16(16) . . ? O00H C01A C015 115.64(15) . . ? C01T C01B C026 118.34(19) . . ? C01T C01B C74 123.52(15) . . ? C026 C01B C74 118.14(16) . . ? O00T C01D O00T 127.6(2) . 2_655 ? O00T C01D C020 116.18(12) 2_655 . ? O00T C01D C020 116.19(12) . . ? C01J C01F C74 120.38(14) . . ? C73 C01F C01J 117.53(18) . . ? C73 C01F C74 121.97(17) . . ? O00R C01J C01F 120.88(17) . . ? O00R C01J C71 117.75(16) . . ? C01F C01J C71 121.33(16) . . ? O00M C01K C01Q 118.52(16) . . ? O00M C01K C01R 118.54(16) . . ? C01Q C01K C01R 122.91(17) . . ? O00I C01O C02X 120.39(15) . . ? O00I C01O C72 118.41(16) . . ? C72 C01O C02X 121.19(15) . . ? C01K C01Q C02S 122.01(17) . . ? C01K C01Q C035 117.02(18) . . ? C035 C01Q C02S 120.00(19) . . ? C01K C01R C75 121.21(16) . . ? C70 C01R C01K 116.87(17) . . ? C70 C01R C75 121.70(16) . . ? C01X C01S C02O 117.83(19) . . ? C01X C01S C81 119.13(15) . . ? C02O C01S C81 122.78(16) . . ? O00D C01T C62 118.95(14) . . ? C01B C01T O00D 119.40(17) . . ? C01B C01T C62 121.63(15) . . ? O00L C01X C01S 117.00(17) . . ? O00L C01X C02G 120.57(15) . . ? C01S C01X C02G 122.40(15) . . ? C02J C02B C02P 117.59(17) . . ? C02J C02B C03E 119.6(2) . . ? C02P C02B C03E 122.78(19) . . ? C025 C02C C034 121.3(2) . . ? C033 C02C C025 117.09(17) . . ? C033 C02C C034 120.72(18) . . ? C02J C02E C02U 121.3(2) . . ? C02J C02E C031 116.47(19) . . ? C031 C02E C02U 121.78(17) . . ? C039 C02F H02F 118.3 . . ? C039 C02F C76 123.45(19) . . ? C76 C02F H02F 118.3 . . ? C01X C02G C034 123.71(16) . . ? C01X C02G C038 117.31(17) . . ? C038 C02G C034 118.4(2) . . ? C03W C02H C03I 119.1(2) . . ? C03W C02H C022 117.2(2) . . ? C022 C02H C03I 123.63(18) . . ? O00X C02I C02L 121.03(19) . . ? O00X C02I C03B 117.02(18) . . ? C02L C02I C03B 121.94(16) . . ? O011 C02J C02B 117.67(16) . . ? O011 C02J C02E 119.14(18) . . ? C02B C02J C02E 123.1(2) . . ? C62 C02K H02A 108.8 . . ? C62 C02K H02B 108.8 . . ? C62 C02K C024 113.80(15) . . ? H02A C02K H02B 107.7 . . ? C024 C02K H02A 108.8 . . ? C024 C02K H02B 108.8 . . ? C02I C02L C02U 122.04(17) . . ? C044 C02L C02I 117.6(2) . . ? C044 C02L C02U 120.1(2) . . ? C039 C02M H02M 118.9 . . ? C77 C02M H02M 118.9 . . ? C77 C02M C039 122.21(17) . . ? C62 C02N H02N 117.6 . . ? C02Z C02N C62 124.7(2) . . ? C02Z C02N H02N 117.6 . . ? C01S C02O H02O 118.7 . . ? C03L C02O C01S 122.64(18) . . ? C03L C02O H02O 118.7 . . ? C02B C02P H02P 119.1 . . ? C030 C02P C02B 121.8(2) . . ? C030 C02P H02P 119.1 . . ? C027 C02Q H02Q 118.6 . . ? C032 C02Q H02Q 118.6 . . ? C032 C02Q C027 122.84(18) . . ? H02C C02R H02D 107.2 . . ? C71 C02R H02C 107.9 . . ? C71 C02R H02D 107.9 . . ? C71 C02R C72 117.63(17) . . ? C72 C02R H02C 107.9 . . ? C72 C02R H02D 107.9 . . ? C01Q C02S H02E 106.8 . . ? C01Q C02S H02G 106.8 . . ? C01Q C02S C02X 122.2(2) . . ? H02E C02S H02G 106.6 . . ? C02X C02S H02E 106.8 . . ? C02X C02S H02G 106.8 . . ? C02E C02U H02H 107.1 . . ? C02E C02U H02I 107.1 . . ? C02L C02U C02E 120.90(19) . . ? C02L C02U H02H 107.1 . . ? C02L C02U H02I 107.1 . . ? H02H C02U H02I 106.8 . . ? C03A C02V C03I 119.65(18) . . ? C04P C02V C03A 117.9(2) . . ? C04P C02V C03I 122.11(19) . . ? C03F C02W C046 119.69(17) . . ? C033 C02W C03F 116.8(2) . . ? C033 C02W C046 123.46(19) . . ? C01O C02X C02S 122.05(16) . . ? C049 C02X C01O 116.35(17) . . ? C049 C02X C02S 120.54(17) . . ? C03C C02Y C71 121.6(2) . . ? C02N C02Z C04A 121.0(2) . . ? C02N C02Z C026 116.80(17) . . ? C026 C02Z C04A 122.15(19) . . ? O00Z C03A C02V 118.00(17) . . ? O00Z C03A C040 119.18(18) . . ? C02V C03A C040 122.82(19) . . ? C02I C03B C041 119.11(16) . . ? C03P C03B C02I 117.0(2) . . ? C03P C03B C041 123.6(2) . . ? C02Y C03C C3 120.5(2) . . ? C02Y C03C C73 116.97(18) . . ? C73 C03C C3 122.5(2) . . ? H03A C03D H03B 107.4 . . ? C03G C03D H03A 108.4 . . ? C03G C03D H03B 108.4 . . ? C028 C03D H03A 108.4 . . ? C028 C03D H03B 108.4 . . ? C028 C03D C03G 115.64(17) . . ? C02B C03E H03C 108.9 . . ? C02B C03E H03D 108.9 . . ? C02B C03E C037 113.46(16) . . ? H03C C03E H03D 107.7 . . ? C037 C03E H03C 108.9 . . ? C037 C03E H03D 108.9 . . ? C02W C03F H03F 118.7 . . ? C024 C03F C02W 122.54(17) . . ? C024 C03F H03F 118.7 . . ? C19 C03G C03D 121.52(17) . . ? C036 C03G C03D 120.5(2) . . ? C036 C03G C19 117.97(19) . . ? C04J C03H H03H 118.3 . . ? C04J C03H C028 123.39(19) . . ? C028 C03H H03H 118.3 . . ? C02H C03I C02V 113.9(2) . . ? C02H C03I H03E 108.8 . . ? C02H C03I H03G 108.8 . . ? C02V C03I H03E 108.8 . . ? C02V C03I H03G 108.8 . . ? H03E C03I H03G 107.7 . . ? C035 C03J C44 121.3(2) . . ? C70 C03J C44 121.2(2) . . ? C70 C03J C035 117.48(18) . . ? C02O C03L C04H 119.95(19) . . ? C02O C03L C038 117.62(18) . . ? C038 C03L C04H 122.4(2) . . ? H03I C03M H03J 107.8 . . ? C03Q C03M H03I 109.0 . . ? C03Q C03M H03J 109.0 . . ? C03Q C03M C029 113.10(16) . . ? C029 C03M H03I 109.0 . . ? C029 C03M H03J 109.0 . . ? C03V C03N H03N 119.1 . . ? C03V C03N C029 121.7(2) . . ? C029 C03N H03N 119.1 . . ? O013 C03O C03Q 120.74(17) . . ? O013 C03O C03U 120.4(2) . . ? C03Q C03O C03U 118.3(2) . . ? C03B C03P H03P 118.6 . . ? C042 C03P C03B 122.9(2) . . ? C042 C03P H03P 118.6 . . ? C03O C03Q C03M 119.06(19) . . ? C043 C03Q C03M 120.0(2) . . ? C043 C03Q C03O 120.93(19) . . ? C032 C03R C56 109.0(2) . . ? C032 C03R C57 107.8(2) . . ? C032 C03R C15 110.2(3) . . ? C032 C03R C42 105.6(3) . . ? C55 C03R C032 114.4(2) . . ? C55 C03R C56 110.9(3) . . ? C55 C03R C57 105.2(3) . . ? C56 C03R C57 109.4(3) . . ? C15 C03R C42 101.4(4) . . ? C25 C03R C032 111.8(4) . . ? C25 C03R C15 118.2(5) . . ? C25 C03R C42 108.4(6) . . ? C04N C03S H03S 118.8 . . ? C04N C03S C72 122.46(19) . . ? C72 C03S H03S 118.8 . . ? C04T C03T C04X 105.9(2) . . ? C04T C03T C030 112.63(19) . . ? C04X C03T C030 108.2(2) . . ? C051 C03T C04T 109.9(2) . . ? C051 C03T C04X 109.9(2) . . ? C051 C03T C030 110.2(2) . . ? C03O C03U C041 119.67(19) . . ? C04C C03U C03O 118.8(2) . . ? C04C C03U C041 121.46(18) . . ? C03N C03V C03W 118.0(2) . . ? C03N C03V C05H 122.5(2) . . ? C03W C03V C05H 119.5(2) . . ? C02H C03W C03V 122.6(2) . . ? C02H C03W H03W 118.7 . . ? C03V C03W H03W 118.7 . . ? C04D C03X C036 116.33(19) . . ? C04D C03X C053 122.9(2) . . ? C036 C03X C053 120.7(2) . . ? C04J C03Y H03Y 117.8 . . ? C037 C03Y H03Y 117.8 . . ? C037 C03Y C04J 124.4(3) . . ? C04D C03Z C7 121.4(2) . . ? C19 C03Z C04D 117.3(2) . . ? C19 C03Z C7 121.3(2) . . ? C02Z C04A C04L 107.60(19) . . ? C04Z C04A C02Z 112.9(2) . . ? C04Z C04A C04L 107.0(2) . . ? C059 C04A C02Z 109.81(19) . . ? C059 C04A C04L 109.3(3) . . ? C059 C04A C04Z 110.1(2) . . ? C04C C04B C043 117.1(2) . . ? C04C C04B C53 120.8(2) . . ? C043 C04B C53 122.2(3) . . ? C03U C04C H04C 118.7 . . ? C04B C04C C03U 122.6(2) . . ? C04B C04C H04C 118.7 . . ? C03X C04D C03Z 123.2(2) . . ? C03X C04D H04D 118.4 . . ? C03Z C04D H04D 118.4 . . ? C03J C44 C64 110.8(3) . . ? C03J C44 C47 103.2(3) . . ? C21 C44 C03J 113.9(2) . . ? C21 C44 C63 98.2(3) . . ? C21 C44 C64 126.2(3) . . ? C21 C44 C47 85.3(2) . . ? C63 C44 C03J 108.4(2) . . ? C63 C44 C64 94.7(3) . . ? C63 C44 C47 143.4(3) . . ? C05A C04H C03L 111.8(2) . . ? C05D C04H C03L 109.2(2) . . ? C05D C04H C05A 108.2(3) . . ? C05G C04H C03L 109.6(2) . . ? C05G C04H C05A 107.0(3) . . ? C05G C04H C05D 111.1(3) . . ? C04Q C04I C039 111.9(2) . . ? C04Q C04I C050 108.2(2) . . ? C04Q C04I C055 110.3(2) . . ? C050 C04I C039 107.46(18) . . ? C055 C04I C039 108.2(2) . . ? C055 C04I C050 110.8(2) . . ? C03H C04J C03Y 116.1(2) . . ? C03H C04J C5 119.3(2) . . ? C03Y C04J C5 124.5(3) . . ? C04A C04L H04A 109.5 . . ? C04A C04L H04B 109.5 . . ? C04A C04L H04E 109.5 . . ? H04A C04L H04B 109.5 . . ? H04A C04L H04E 109.5 . . ? H04B C04L H04E 109.5 . . ? C03S C04N C049 116.95(19) . . ? C03S C04N C51 122.2(2) . . ? C049 C04N C51 120.7(2) . . ? H04F C04O H04G 109.5 . . ? H04F C04O H04H 109.5 . . ? H04G C04O H04H 109.5 . . ? C046 C04O H04F 109.5 . . ? C046 C04O H04G 109.5 . . ? C046 C04O H04H 109.5 . . ? C02V C04P H04P 118.9 . . ? C02V C04P C20 122.2(2) . . ? C20 C04P H04P 118.9 . . ? C04I C04Q H04I 109.5 . . ? C04I C04Q H04J 109.5 . . ? C04I C04Q H04K 109.5 . . ? H04I C04Q H04J 109.5 . . ? H04I C04Q H04K 109.5 . . ? H04J C04Q H04K 109.5 . . ? O00Y C04R H04R 107.1 . . ? O00Y C04R C05E 107.3(2) . . ? O00Y C04R C05J 108.9(2) . . ? C05E C04R H04R 107.1 . . ? C05J C04R H04R 107.1 . . ? C05J C04R C05E 118.7(2) . . ? H04L C04S H04M 109.5 . . ? H04L C04S H04N 109.5 . . ? H04M C04S H04N 109.5 . . ? C046 C04S H04L 109.5 . . ? C046 C04S H04M 109.5 . . ? C046 C04S H04N 109.5 . . ? C03T C04T H04O 109.5 . . ? C03T C04T H04Q 109.5 . . ? C03T C04T H04S 109.5 . . ? H04O C04T H04Q 109.5 . . ? H04O C04T H04S 109.5 . . ? H04Q C04T H04S 109.5 . . ? C20 C04U H04U 118.2 . . ? C040 C04U H04U 118.2 . . ? C040 C04U C20 123.6(2) . . ? C03T C04X H04T 109.5 . . ? C03T C04X H04V 109.5 . . ? C03T C04X H04W 109.5 . . ? H04T C04X H04V 109.5 . . ? H04T C04X H04W 109.5 . . ? H04V C04X H04W 109.5 . . ? H04X C04Y H04Y 109.5 . . ? H04X C04Y H 109.5 . . ? H04Y C04Y H 109.5 . . ? C046 C04Y H04X 109.5 . . ? C046 C04Y H04Y 109.5 . . ? C046 C04Y H 109.5 . . ? C04A C04Z H04Z 109.5 . . ? C04A C04Z HA 109.5 . . ? C04A C04Z HB 109.5 . . ? H04Z C04Z HA 109.5 . . ? H04Z C04Z HB 109.5 . . ? HA C04Z HB 109.5 . . ? C04H C05A H05A 109.5 . . ? C04H C05A H05B 109.5 . . ? C04H C05A H05C 109.5 . . ? H05A C05A H05B 109.5 . . ? H05A C05A H05C 109.5 . . ? H05B C05A H05C 109.5 . . ? C04H C05D H05D 109.5 . . ? C04H C05D H05E 109.5 . . ? C04H C05D H05F 109.5 . . ? H05D C05D H05E 109.5 . . ? H05D C05D H05F 109.5 . . ? H05E C05D H05F 109.5 . . ? C04R C05E H05G 109.5 . . ? C04R C05E H05H 109.5 . . ? C04R C05E H05I 109.5 . . ? H05G C05E H05H 109.5 . . ? H05G C05E H05I 109.5 . . ? H05H C05E H05I 109.5 . . ? C04H C05G H05J 109.5 . . ? C04H C05G H05K 109.5 . . ? C04H C05G H05L 109.5 . . ? H05J C05G H05K 109.5 . . ? H05J C05G H05L 109.5 . . ? H05K C05G H05L 109.5 . . ? C03V C05H C22 108.9(3) . . ? C11 C05H C03V 109.0(2) . . ? C11 C05H C22 112.5(3) . . ? C057 C05H C03V 114.1(3) . . ? C057 C05H C11 105.4(3) . . ? C057 C05H C22 107.0(2) . . ? C04R C05J H05M 109.5 . . ? C04R C05J H05N 109.5 . . ? C04R C05J H05O 109.5 . . ? H05M C05J H05N 109.5 . . ? H05M C05J H05O 109.5 . . ? H05N C05J H05O 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C27 C4 H4A 109.5 . . ? C27 C4 H4B 109.5 . . ? C27 C4 H4C 109.5 . . ? C03Z C7 H7A 107.7 . . ? C03Z C7 H7B 107.7 . . ? H7A C7 H7B 107.1 . . ? C54 C7 C03Z 118.2(3) . . ? C54 C7 H7A 107.7 . . ? C54 C7 H7B 107.7 . . ? C05H C11 H11A 109.5 . . ? C05H C11 H11B 109.5 . . ? C05H C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C13 C12 H12A 109.5 . . ? C13 C12 H12B 109.5 . . ? C13 C12 H12C 109.5 . . ? O63 C13 C12 106.9(3) . . ? O63 C13 H13 104.7 . . ? O63 C13 C14 108.9(3) . . ? C12 C13 H13 104.7 . . ? C14 C13 C12 125.2(3) . . ? C14 C13 H13 104.7 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? O009 C014 O009 127.8(2) . 2_655 ? O009 C014 C016 116.10(11) 2_655 . ? O009 C014 C016 116.10(11) . . ? O00F C015 C01A 115.33(15) . . ? O00K C015 O00F 129.10(19) . . ? O00K C015 C01A 115.57(16) . . ? O00C C016 O00C 126.7(2) . 2_655 ? O00C C016 C014 116.64(10) 2_655 . ? O00C C016 C014 116.64(10) . . ? O012 C16 C34 121.8(2) . . ? O012 C16 C54 116.5(2) . . ? C34 C16 C54 121.6(2) . . ? C79 C017 C78 120.58(17) . . ? C79 C017 C80 118.13(16) . . ? C80 C017 C78 121.29(13) . . ? C41 C17 H17 120.3 . . ? C41 C17 C54 119.3(3) . . ? C54 C17 H17 120.3 . . ? O00B C018 C76 120.21(14) . . ? C77 C018 O00B 118.81(15) . . ? C77 C018 C76 120.98(15) . . ? C34 C18 H18 118.6 . . ? C34 C18 C41 122.9(3) . . ? C41 C18 H18 118.6 . . ? C03G C19 O1A 112.2(2) . . ? C03Z C19 C03G 122.7(2) . . ? C03Z C19 O1A 115.3(3) . . ? O2 C19 C03G 118.5(2) . . ? O2 C19 C03Z 118.4(2) . . ? C04P C20 C50 123.3(2) . . ? C04U C20 C04P 117.2(2) . . ? C04U C20 C50 118.9(3) . . ? O010 C020 O010 129.2(2) 2_655 . ? O010 C020 C01D 115.42(12) 2_655 . ? O010 C020 C01D 115.42(12) . . ? O00W C022 C02H 120.53(19) . . ? O00W C022 C029 118.51(18) . . ? C029 C022 C02H 120.95(18) . . ? C05H C22 H22A 109.5 . . ? C05H C22 H22B 109.5 . . ? C05H C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C51 C23 H23A 109.5 . . ? C51 C23 H23B 109.5 . . ? C51 C23 H23C 109.5 . . ? C03F C024 C02K 124.02(16) . . ? C025 C024 C02K 119.08(19) . . ? C025 C024 C03F 116.81(18) . . ? O00Q C24 H24 116.2 . . ? O00U C24 O00Q 127.55(18) . . ? O00U C24 H24 116.2 . . ? O00P C025 C02C 119.96(15) . . ? O00P C025 C024 116.83(17) . . ? C024 C025 C02C 123.03(19) . . ? Ti6 C26 H26 149.7 . . ? O64 C26 Ti6 98.45(19) . . ? O64 C26 H26 111.6 . . ? O65 C26 Ti6 38.54(15) . . ? O65 C26 O64 136.8(3) . . ? O65 C26 H26 111.6 . . ? C01B C026 H026 118.7 . . ? C02Z C026 C01B 122.67(18) . . ? C02Z C026 H026 118.7 . . ? C02Q C027 C81 120.41(16) . . ? C80 C027 C02Q 118.25(17) . . ? C80 C027 C81 121.30(13) . . ? C4 C27 C29 105.7(4) . . ? C4 C27 C41 113.5(3) . . ? C4 C27 C58 104.2(3) . . ? C29 C27 C41 99.0(3) . . ? C58 C27 C29 119.1(4) . . ? C58 C27 C41 115.4(4) . . ? C042 C28 C37A 100.4(3) . . ? C042 C28 C38B 108.0(3) . . ? C36A C28 C042 110.1(4) . . ? C36A C28 C37A 123.0(5) . . ? C36A C28 C38A 102.4(5) . . ? C38A C28 C042 113.0(3) . . ? C38A C28 C37A 108.3(4) . . ? C36B C28 C042 112.2(3) . . ? C36B C28 C38B 104.1(4) . . ? C37B C28 C042 112.1(4) . . ? C37B C28 C36B 122.6(4) . . ? C37B C28 C38B 95.1(5) . . ? C03H C028 C03D 119.33(17) . . ? C03H C028 C82 117.2(2) . . ? C82 C028 C03D 123.5(2) . . ? C03N C029 C03M 119.4(2) . . ? C03N C029 C022 119.4(2) . . ? C022 C029 C03M 121.22(18) . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C03C C3 C40 105.1(3) . . ? C59 C3 C03C 113.4(3) . . ? C59 C3 C40 100.4(3) . . ? C38 C3 C03C 114.6(3) . . ? C38 C3 C59 115.9(3) . . ? C38 C3 C40 105.3(3) . . ? C02P C030 C03T 122.5(2) . . ? C031 C030 C02P 118.2(2) . . ? C031 C030 C03T 119.31(18) . . ? C02E C031 H031 118.6 . . ? C030 C031 C02E 122.78(18) . . ? C030 C031 H031 118.6 . . ? C44 C21 H21A 109.5 . . ? C44 C21 H21B 109.5 . . ? C44 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C44 C63 H63A 109.5 . . ? C44 C63 H63B 109.5 . . ? C44 C63 H63C 109.5 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C02Q C032 C03R 121.94(19) . . ? C02Q C032 C79 117.13(15) . . ? C79 C032 C03R 120.93(19) . . ? C02C C033 C02W 123.57(19) . . ? C02C C033 H033 118.2 . . ? C02W C033 H033 118.2 . . ? C02C C034 H03K 106.7 . . ? C02C C034 H03L 106.7 . . ? C02G C034 C02C 122.45(18) . . ? C02G C034 H03K 106.7 . . ? C02G C034 H03L 106.7 . . ? H03K C034 H03L 106.6 . . ? C16 C34 C047 121.3(2) . . ? C18 C34 C16 117.4(2) . . ? C18 C34 C047 119.6(2) . . ? C01Q C035 H035 118.9 . . ? C03J C035 C01Q 122.2(2) . . ? C03J C035 H035 118.9 . . ? C03G C036 C03X 121.5(2) . . ? C03G C036 H036 119.3 . . ? C03X C036 H036 119.3 . . ? C03Y C037 C03E 118.0(2) . . ? C03Y C037 C82 117.74(19) . . ? C82 C037 C03E 124.29(19) . . ? C02G C038 H038 118.9 . . ? C03L C038 C02G 122.2(2) . . ? C03L C038 H038 118.9 . . ? C02F C039 C02M 116.86(17) . . ? C02F C039 C04I 120.80(19) . . ? C02M C039 C04I 122.31(17) . . ? C03A C040 C047 121.4(2) . . ? C04U C040 C03A 116.2(2) . . ? C04U C040 C047 121.9(2) . . ? C04J C5 C6 99.5(3) . . ? C04J C5 C33A 101.7(3) . . ? C30 C5 C04J 117.6(3) . . ? C30 C5 C6 95.4(3) . . ? C30 C5 C33A 89.6(4) . . ? C33 C5 C04J 115.9(3) . . ? C33 C5 C30 126.1(3) . . ? C33 C5 C6 81.8(2) . . ? C6 C5 C33A 152.8(4) . . ? C17 C41 C18 119.2(3) . . ? C17 C41 C27 120.2(3) . . ? C18 C41 C27 120.5(3) . . ? C03B C041 H04 107.8 . . ? C03B C041 HC 107.8 . . ? C03U C041 C03B 117.95(18) . . ? C03U C041 H04 107.8 . . ? C03U C041 HC 107.8 . . ? H04 C041 HC 107.2 . . ? C03P C042 C28 121.0(3) . . ? C03P C042 C044 118.6(2) . . ? C044 C042 C28 120.4(2) . . ? C03Q C043 C04B 122.1(2) . . ? C03Q C043 H043 119.0 . . ? C04B C043 H043 119.0 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.4 . . ? C50 C43 H43A 109.7 . . ? C50 C43 H43B 108.8 . . ? C50 C43 H43C 109.8 . . ? C02L C044 C042 121.8(2) . . ? C02L C044 H044 119.1 . . ? C042 C044 H044 119.1 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C50 C45 H45A 109.5 . . ? C50 C45 H45B 109.5 . . ? C50 C45 H45C 109.5 . . ? H46A C46 H46B 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C51 C46 H46A 109.5 . . ? C51 C46 H46B 109.5 . . ? C51 C46 H46C 109.5 . . ? C02W C046 C04O 112.00(18) . . ? C02W C046 C04S 107.8(2) . . ? C02W C046 C04Y 109.5(2) . . ? C04S C046 C04O 107.8(2) . . ? C04S C046 C04Y 110.5(2) . . ? C04Y C046 C04O 109.3(2) . . ? C34 C047 H1 106.7 . . ? C34 C047 HD 106.7 . . ? C040 C047 C34 122.4(3) . . ? C040 C047 H1 106.7 . . ? C040 C047 HD 106.7 . . ? H1 C047 HD 106.6 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C51 C48 H48A 109.5 . . ? C51 C48 H48B 109.5 . . ? C51 C48 H48C 109.5 . . ? C02X C049 C04N 123.9(2) . . ? C02X C049 H049 118.1 . . ? C04N C049 H049 118.1 . . ? H49A C49 H49B 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C50 C49 H49A 109.5 . . ? C50 C49 H49B 109.5 . . ? C50 C49 H49C 109.5 . . ? C20 C50 C49 109.3(3) . . ? C43 C50 C20 97.6(4) . . ? C43 C50 C49 108.2(3) . . ? C45 C50 C20 120.1(3) . . ? C45 C50 C43 111.0(4) . . ? C45 C50 C49 109.7(4) . . ? C04I C050 H05P 109.5 . . ? C04I C050 H05Q 109.5 . . ? C04I C050 H05R 109.5 . . ? H05P C050 H05Q 109.5 . . ? H05P C050 H05R 109.5 . . ? H05Q C050 H05R 109.5 . . ? C03T C051 H05S 109.5 . . ? C03T C051 H05T 109.5 . . ? C03T C051 H05U 109.5 . . ? H05S C051 H05T 109.5 . . ? H05S C051 H05U 109.5 . . ? H05T C051 H05U 109.5 . . ? C04N C51 C23 106.7(3) . . ? C46 C51 C04N 112.5(3) . . ? C46 C51 C23 106.5(4) . . ? C48 C51 C04N 112.5(3) . . ? C48 C51 C23 103.6(3) . . ? C48 C51 C46 114.1(3) . . ? C04B C53 C1A 110.7(3) . . ? C04B C53 C6A 106.1(4) . . ? C8 C53 C04B 110.3(3) . . ? C9 C53 C04B 114.2(3) . . ? C9 C53 C8 108.1(4) . . ? C10 C53 C04B 110.8(4) . . ? C10 C53 C8 113.6(5) . . ? C10 C53 C9 99.4(3) . . ? C3A C53 C04B 110.8(4) . . ? C3A C53 C1A 107.5(5) . . ? C3A C53 C6A 109.1(5) . . ? C6A C53 C1A 112.7(5) . . ? C03X C053 C32 103.2(3) . . ? C03X C053 C35 103.4(3) . . ? C39 C053 C03X 115.4(2) . . ? C39 C053 C32 101.7(3) . . ? C39 C053 C65 117.1(4) . . ? C65 C053 C03X 109.7(3) . . ? C65 C053 C32 108.2(3) . . ? C61 C053 C03X 111.7(3) . . ? C61 C053 C35 99.3(4) . . ? C31 C053 C03X 116.0(3) . . ? C31 C053 C61 121.5(4) . . ? C31 C053 C35 100.5(5) . . ? C16 C54 C7 121.1(2) . . ? C17 C54 C7 119.8(2) . . ? C17 C54 C16 118.8(2) . . ? C04I C055 H05V 109.5 . . ? C04I C055 H05W 109.5 . . ? C04I C055 H05X 109.5 . . ? H05V C055 H05W 109.5 . . ? H05V C055 H05X 109.5 . . ? H05W C055 H05X 109.5 . . ? C05H C057 H05Y 109.5 . . ? C05H C057 HE 109.5 . . ? C05H C057 HF 109.5 . . ? H05Y C057 HE 109.5 . . ? H05Y C057 HF 109.5 . . ? HE C057 HF 109.5 . . ? C04A C059 H05Z 109.5 . . ? C04A C059 HG 109.5 . . ? C04A C059 HH 109.5 . . ? H05Z C059 HG 109.5 . . ? H05Z C059 HH 109.5 . . ? HG C059 HH 109.5 . . ? C27 C58 H58A 109.5 . . ? C27 C58 H58B 109.5 . . ? C27 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C01R C70 H70 118.3 . . ? C03J C70 C01R 123.46(19) . . ? C03J C70 H70 118.3 . . ? C01J C71 C02R 119.97(15) . . ? C01J C71 C02Y 118.17(18) . . ? C02Y C71 C02R 121.71(19) . . ? C01O C72 C02R 119.95(15) . . ? C03S C72 C01O 118.90(18) . . ? C03S C72 C02R 120.85(16) . . ? C01F C73 C03C 123.79(19) . . ? C01F C73 H73 118.1 . . ? C03C C73 H73 118.1 . . ? C01B C74 C01F 115.30(14) . . ? C01B C74 H74A 108.4 . . ? C01B C74 H74B 108.4 . . ? C01F C74 H74A 108.4 . . ? C01F C74 H74B 108.4 . . ? H74A C74 H74B 107.5 . . ? C01R C75 H75A 108.8 . . ? C01R C75 H75B 108.8 . . ? C01R C75 C76 113.81(17) . . ? H75A C75 H75B 107.7 . . ? C76 C75 H75A 108.8 . . ? C76 C75 H75B 108.8 . . ? C02F C76 C018 117.10(16) . . ? C02F C76 C75 119.38(17) . . ? C018 C76 C75 123.51(15) . . ? C02M C77 C018 119.37(17) . . ? C02M C77 C78 119.08(15) . . ? C018 C77 C78 121.49(14) . . ? C017 C78 C77 111.37(16) . . ? C017 C78 H78A 109.4 . . ? C017 C78 H78B 109.4 . . ? C77 C78 H78A 109.4 . . ? C77 C78 H78B 109.4 . . ? H78A C78 H78B 108.0 . . ? C017 C79 C032 122.69(19) . . ? C017 C79 H79 118.7 . . ? C032 C79 H79 118.7 . . ? O00J C80 C017 118.01(15) . . ? O00J C80 C027 121.00(16) . . ? C027 C80 C017 120.92(13) . . ? C01S C81 H81A 107.7 . . ? C01S C81 H81B 107.7 . . ? C027 C81 C01S 118.50(16) . . ? C027 C81 H81A 107.7 . . ? C027 C81 H81B 107.7 . . ? H81A C81 H81B 107.1 . . ? O00N C82 C028 116.60(19) . . ? C037 C82 O00N 122.19(15) . . ? C037 C82 C028 121.2(2) . . ? Ti6 O1 H1A 110.5 . . ? Ti6 O1 H1B 110.7 . . ? H1A O1 H1B 103.3 . . ? C19 O2 Ti6 154.60(18) . . ? C053 C32 H32A 109.5 . . ? C053 C32 H32B 109.5 . . ? C053 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C053 C39 H39A 109.5 . . ? C053 C39 H39B 109.5 . . ? C053 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C053 C65 H65A 109.5 . . ? C053 C65 H65B 109.5 . . ? C053 C65 H65C 109.5 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C53 C8 H8A 109.5 . . ? C53 C8 H8B 109.5 . . ? C53 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C53 C9 H9A 109.5 . . ? C53 C9 H9B 109.5 . . ? C53 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C53 C10 H10A 109.5 . . ? C53 C10 H10B 109.5 . . ? C53 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C44 C64 H64A 109.5 . . ? C44 C64 H64B 109.5 . . ? C44 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C03R C55 H55A 109.5 . . ? C03R C55 H55B 109.5 . . ? C03R C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C03R C56 H56A 109.5 . . ? C03R C56 H56B 109.5 . . ? C03R C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C03R C57 H57A 109.5 . . ? C03R C57 H57B 109.5 . . ? C03R C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C19 O1A Ti6 128.7(3) . . ? C053 C61 H61A 109.5 . . ? C053 C61 H61B 109.5 . . ? C053 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C53 C1A H1AA 109.5 . . ? C53 C1A H1AB 109.5 . . ? C53 C1A H1AC 109.5 . . ? H1AA C1A H1AB 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? C053 C31 H31A 109.5 . . ? C053 C31 H31B 109.5 . . ? C053 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C53 C3A H3AA 109.5 . . ? C53 C3A H3AB 109.5 . . ? C53 C3A H3AC 109.5 . . ? H3AA C3A H3AB 109.5 . . ? H3AA C3A H3AC 109.5 . . ? H3AB C3A H3AC 109.5 . . ? C053 C35 H35A 109.5 . . ? C053 C35 H35B 109.5 . . ? C053 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C53 C6A H6AA 109.5 . . ? C53 C6A H6AB 109.5 . . ? C53 C6A H6AC 109.5 . . ? H6AA C6A H6AB 109.5 . . ? H6AA C6A H6AC 109.5 . . ? H6AB C6A H6AC 109.5 . . ? C03R C15 H15A 109.5 . . ? C03R C15 H15B 109.5 . . ? C03R C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C03R C25 H25A 109.5 . . ? C03R C25 H25B 109.5 . . ? C03R C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C28 C36A H36A 109.0 . . ? C28 C36A H36B 112.4 . . ? C28 C36A H36C 106.9 . . ? H36A C36A H36B 109.5 . . ? H36A C36A H36C 109.5 . . ? H36B C36A H36C 109.5 . . ? C28 C37A H37A 110.0 . . ? C28 C37A H37B 109.8 . . ? C28 C37A H37C 108.7 . . ? H37A C37A H37B 109.5 . . ? H37A C37A H37C 109.4 . . ? H37B C37A H37C 109.5 . . ? C28 C38A H38A 109.4 . . ? C28 C38A H38B 110.9 . . ? C28 C38A H38C 108.1 . . ? H38A C38A H38B 109.5 . . ? H38A C38A H38C 109.4 . . ? H38B C38A H38C 109.5 . . ? C44 C47 H47A 109.3 . . ? C44 C47 H47B 108.5 . . ? C44 C47 H47C 110.6 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C03R C42 H42A 109.5 . . ? C03R C42 H42B 109.5 . . ? C03R C42 H42C 109.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C28 C36B H36D 109.5 . . ? C28 C36B H36E 109.5 . . ? C28 C36B H36F 109.5 . . ? H36D C36B H36E 109.5 . . ? H36D C36B H36F 109.5 . . ? H36E C36B H36F 109.5 . . ? C28 C37B H37D 124.1 . . ? C28 C37B H37E 99.2 . . ? C28 C37B H37F 104.2 . . ? H37D C37B H37E 109.5 . . ? H37D C37B H37F 109.5 . . ? H37E C37B H37F 109.5 . . ? C28 C38B H38D 109.5 . . ? C28 C38B H38E 109.5 . . ? C28 C38B H38F 109.5 . . ? H38D C38B H38E 109.5 . . ? H38D C38B H38F 109.5 . . ? H38E C38B H38F 109.5 . . ? C5 C30 H30A 109.5 . . ? C5 C30 H30B 109.5 . . ? C5 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C5 C33 H33A 109.5 . . ? C5 C33 H33B 109.5 . . ? C5 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C5 C6 H6A 108.9 . . ? C5 C6 H6B 107.1 . . ? C5 C6 H6C 112.1 . . ? H6A C6 H6B 109.4 . . ? H6A C6 H6C 109.6 . . ? H6B C6 H6C 109.6 . . ? C3 C59 H59A 109.5 . . ? C3 C59 H59B 109.5 . . ? C3 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C3 C38 H38G 109.5 . . ? C3 C38 H38H 109.5 . . ? C3 C38 H38I 109.5 . . ? H38G C38 H38H 109.5 . . ? H38G C38 H38I 109.5 . . ? H38H C38 H38I 109.5 . . ? C3 C40 H40A 109.5 . . ? C3 C40 H40B 109.5 . . ? C3 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C5 C33A H33D 111.1 . . ? C5 C33A H33E 108.9 . . ? C5 C33A H33F 108.4 . . ? H33D C33A H33E 109.5 . . ? H33D C33A H33F 109.5 . . ? H33E C33A H33F 109.5 . . ? H36G C36 H36H 109.5 . . ? H36G C36 H36I 109.5 . . ? H36H C36 H36I 109.5 . . ? C37 C36 H36G 108.7 . . ? C37 C36 H36H 110.3 . . ? C37 C36 H36I 109.4 . . ? C37 N38 H33F 93.1 . . ? N38 C37 C36 179.1(6) . . ? H1C C1 H1D 109.5 . . ? H1C C1 H1E 109.5 . . ? H1D C1 H1E 109.5 . . ? C2 C1 H1C 109.5 . . ? C2 C1 H1D 109.5 . . ? C2 C1 H1E 109.5 . . ? N3 C2 C1 159.1(9) . . ? H4D O4 H4E 104.5 . . ? H6D O6 H6E 104.5 . . ? H3A O3 H3B 104.5 . . ? H5A O5 H5B 104.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti1 Ti2 O00J C80 -118.20(15) . . . . ? Ti1 Ti2 O00Y C04R -42.0(4) . . . . ? Ti1 O00B C018 C76 -79.5(2) . . . . ? Ti1 O00B C018 C77 100.55(16) . . . . ? Ti1 O00C C016 O00C -176.24(8) . . . 2_655 ? Ti1 O00C C016 C014 3.77(8) . . . . ? Ti1 O00I C01O C02X -59.2(3) . . . . ? Ti1 O00I C01O C72 121.86(18) . . . . ? Ti1 O00M C01K C01Q -78.42(19) . . . . ? Ti1 O00M C01K C01R 99.7(2) . . . . ? Ti1 O009 C014 O009 178.21(7) 2_655 . . 2_655 ? Ti1 O009 C014 C016 -1.78(7) 2_655 . . . ? Ti2 Ti1 O00E Ti3 -153.40(18) . . . . ? Ti2 Ti1 O00I C01O -87.51(17) . . . . ? Ti2 Ti1 O00M C01K -122.38(15) . . . . ? Ti2 Ti3 O00E Ti1 154.29(17) . . . . ? Ti2 Ti3 O00R C01J -123.5(3) . . . . ? Ti2 O00B C018 C76 96.78(17) . . . . ? Ti2 O00B C018 C77 -83.1(2) . . . . ? Ti2 O00J C80 C017 84.8(2) . . . . ? Ti2 O00J C80 C027 -98.3(2) . . . . ? Ti2 O00U C24 O00Q -15.9(3) . . . . ? Ti2 O00Y C04R C05E 129.4(3) . . . . ? Ti2 O00Y C04R C05J -100.9(4) . . . . ? Ti3 Ti2 O00J C80 168.16(15) . . . . ? Ti3 Ti2 O00Y C04R 75.5(4) . . . . ? Ti3 Ti4 O00A Ti2 -150.41(15) . . . . ? Ti3 Ti4 O00L C01X -98.10(17) . . . . ? Ti3 Ti4 O00P C025 -123.15(14) . . . . ? Ti3 O00D C01T C62 110.52(17) . . . . ? Ti3 O00D C01T C01B -71.0(2) . . . . ? Ti3 O00Q C24 O00U 5.5(3) . . . . ? Ti3 O00R C01J C01F -49.3(4) . . . . ? Ti3 O00R C01J C71 128.5(3) . . . . ? Ti4 Ti3 O00E Ti1 166.01(12) . . . . ? Ti4 Ti3 O00E Ti2 11.72(6) . . . . ? Ti4 Ti3 O00R C01J 44.5(3) . . . . ? Ti4 O00D C01T C62 -67.2(2) . . . . ? Ti4 O00D C01T C01B 111.22(17) . . . . ? Ti4 O00F C015 O00K 178.25(13) . . . . ? Ti4 O00F C015 C01A -2.06(16) . . . . ? Ti4 O00G C01A O00H -177.22(13) . . . . ? Ti4 O00G C01A C015 3.98(16) . . . . ? Ti4 O00L C01X C01S 115.09(17) . . . . ? Ti4 O00L C01X C02G -66.9(2) . . . . ? Ti4 O00P C025 C02C -78.1(2) . . . . ? Ti4 O00P C025 C024 97.2(2) . . . . ? Ti5 Ti6 O2 C19 48.6(6) . . . . ? Ti5 Ti6 O1A C19 -114.5(3) . . . . ? Ti5 O00H C01A O00G -175.11(13) . . . . ? Ti5 O00H C01A C015 3.69(16) . . . . ? Ti5 O00K C015 O00F 176.77(13) . . . . ? Ti5 O00K C015 C01A -2.92(16) . . . . ? Ti5 O00N C82 C028 113.13(16) . . . . ? Ti5 O00N C82 C037 -68.6(2) . . . . ? Ti5 O00X C02I C02L -67.1(2) . . . . ? Ti5 O00X C02I C03B 113.61(19) . . . . ? Ti5 O011 C02J C02B 99.2(2) . . . . ? Ti5 O011 C02J C02E -78.1(2) . . . . ? Ti6 Ti5 O00O Ti7 -148.95(19) . . . . ? Ti6 Ti5 O00X C02I -95.02(18) . . . . ? Ti6 Ti5 O011 C02J -121.36(15) . . . . ? Ti6 Ti7 O013 C03O 169.0(2) . . . . ? Ti6 Ti7 O63 C13 71.1(5) . . . . ? Ti6 O00N C82 C028 -74.9(2) . . . . ? Ti6 O00N C82 C037 103.41(18) . . . . ? Ti6 O65 C26 O64 6.2(5) . . . . ? Ti7 Ti6 O2 C19 -100.5(5) . . . . ? Ti7 Ti6 O1A C19 157.4(2) . . . . ? Ti7 Ti8 O00S Ti6 -151.4(2) . . . . ? Ti7 Ti8 O00Z C03A -122.09(17) . . . . ? Ti7 Ti8 O012 C16 -90.1(2) . . . . ? Ti7 O00W C022 C02H 98.39(18) . . . . ? Ti7 O00W C022 C029 -82.0(2) . . . . ? Ti7 O013 C03O C03Q 84.0(3) . . . . ? Ti7 O013 C03O C03U -104.8(3) . . . . ? Ti7 O63 C13 C12 123.8(4) . . . . ? Ti7 O63 C13 C14 -98.4(5) . . . . ? Ti7 O64 C26 Ti6 -13.9(2) . . . . ? Ti7 O64 C26 O65 -17.9(5) . . . . ? Ti8 Ti7 O013 C03O -113.9(2) . . . . ? Ti8 Ti7 O63 C13 -39.4(5) . . . . ? Ti8 O00T C01D O00T 179.18(8) . . . 2_655 ? Ti8 O00T C01D C020 -0.82(8) . . . . ? Ti8 O00W C022 C02H -76.5(2) . . . . ? Ti8 O00W C022 C029 103.10(18) . . . . ? Ti8 O00Z C03A C02V 102.9(3) . . . . ? Ti8 O00Z C03A C040 -77.7(3) . . . . ? Ti8 O010 C020 O010 178.73(8) 2_655 . . 2_655 ? Ti8 O010 C020 C01D -1.27(8) 2_655 . . . ? Ti8 O012 C16 C34 -62.7(4) . . . . ? Ti8 O012 C16 C54 120.4(2) . . . . ? O00A Ti2 O00J C80 131.43(16) . . . . ? O00A Ti2 O00Y C04R 108.8(3) . . . . ? O00A Ti3 O00E Ti1 167.18(15) . . . . ? O00A Ti3 O00E Ti2 12.89(5) . . . . ? O00A Ti3 O00R C01J 10.2(5) . . . . ? O00A Ti4 O00L C01X -80.53(17) . . . . ? O00A Ti4 O00P C025 -162.19(14) . . . . ? O00B Ti1 O00E Ti2 -1.09(5) . . . . ? O00B Ti1 O00E Ti3 -154.50(15) . . . . ? O00B Ti1 O00M C01K -86.88(16) . . . . ? O00B Ti2 O00J C80 -79.05(16) . . . . ? O00B Ti2 O00Y C04R -61.4(3) . . . . ? O00B C018 C76 C02F -178.97(17) . . . . ? O00B C018 C76 C75 0.9(3) . . . . ? O00B C018 C77 C02M 179.61(17) . . . . ? O00B C018 C77 C78 2.5(3) . . . . ? O00C Ti1 O00E Ti2 -43.37(15) . . . . ? O00C Ti1 O00E Ti3 163.23(10) . . . . ? O00C Ti1 O00I C01O 110.23(16) . . . . ? O00C Ti1 O00M C01K -1.87(16) . . . . ? O00D Ti3 O00E Ti1 135.61(12) . . . . ? O00D Ti3 O00E Ti2 -18.68(12) . . . . ? O00D Ti3 O00R C01J 67.5(3) . . . . ? O00D Ti4 O00A Ti2 -137.59(12) . . . . ? O00D Ti4 O00A Ti3 12.83(5) . . . . ? O00D Ti4 O00P C025 -86.33(14) . . . . ? O00E Ti1 O00I C01O -87.15(16) . . . . ? O00E Ti1 O00M C01K -161.34(15) . . . . ? O00E Ti2 O00J C80 -152.94(15) . . . . ? O00E Ti2 O00Y C04R 7.3(4) . . . . ? O00E Ti3 O00R C01J -122.1(3) . . . . ? O00F Ti4 O00A Ti2 -161.96(10) . . . . ? O00F Ti4 O00A Ti3 -11.55(16) . . . . ? O00F Ti4 O00L C01X 111.27(17) . . . . ? O00F Ti4 O00P C025 -3.59(14) . . . . ? O00G Ti4 O00A Ti2 136.13(11) . . . . ? O00G Ti4 O00A Ti3 -73.46(5) . . . . ? O00G Ti4 O00L C01X -172.22(17) . . . . ? O00G Ti4 O00P C025 2.6(3) . . . . ? O00G C01A C015 O00F -1.3(2) . . . . ? O00G C01A C015 O00K 178.44(13) . . . . ? O00H Ti5 O00O Ti6 -77.39(6) . . . . ? O00H Ti5 O00O Ti7 133.65(15) . . . . ? O00H Ti5 O00X C02I -170.30(18) . . . . ? O00H Ti5 O011 C02J 1.7(3) . . . . ? O00H C01A C015 O00F 179.77(13) . . . . ? O00H C01A C015 O00K -0.5(2) . . . . ? O00I Ti1 O00E Ti2 -179.64(5) . . . . ? O00I Ti1 O00E Ti3 26.95(15) . . . . ? O00I Ti1 O00M C01K 93.97(16) . . . . ? O00I C01O C02X C02S -15.0(3) . . . . ? O00I C01O C02X C049 176.8(2) . . . . ? O00I C01O C72 C02R 10.2(3) . . . . ? O00I C01O C72 C03S -176.0(2) . . . . ? O00J Ti2 O00Y C04R -156.8(3) . . . . ? O00K Ti5 O00O Ti6 -18.45(17) . . . . ? O00K Ti5 O00O Ti7 -167.41(11) . . . . ? O00K Ti5 O00X C02I 113.06(18) . . . . ? O00K Ti5 O011 C02J -2.67(16) . . . . ? O00L Ti4 O00A Ti2 48.59(12) . . . . ? O00L Ti4 O00A Ti3 -161.00(6) . . . . ? O00L Ti4 O00P C025 93.19(15) . . . . ? O00L C01X C02G C034 -8.1(3) . . . . ? O00L C01X C02G C038 -179.34(17) . . . . ? O00M Ti1 O00E Ti2 81.99(6) . . . . ? O00M Ti1 O00E Ti3 -71.41(15) . . . . ? O00M Ti1 O00I C01O 21.15(17) . . . . ? O00M C01K C01Q C02S 11.0(3) . . . . ? O00M C01K C01Q C035 179.65(17) . . . . ? O00M C01K C01R C70 -179.87(17) . . . . ? O00M C01K C01R C75 -5.3(3) . . . . ? O00N Ti5 O00O Ti6 10.50(6) . . . . ? O00N Ti5 O00O Ti7 -138.46(16) . . . . ? O00N Ti5 O011 C02J -85.22(16) . . . . ? O00N Ti6 O2 C19 74.4(5) . . . . ? O00N Ti6 O1A C19 -72.9(3) . . . . ? O00O Ti5 O00X C02I -80.44(18) . . . . ? O00O Ti5 O011 C02J -160.66(15) . . . . ? O00O Ti6 O2 C19 10.8(7) . . . . ? O00O Ti6 O1A C19 -152.2(2) . . . . ? O00O Ti7 O013 C03O 132.7(2) . . . . ? O00O Ti7 O63 C13 108.0(5) . . . . ? O00P Ti4 O00A Ti2 -47.94(12) . . . . ? O00P Ti4 O00A Ti3 102.47(6) . . . . ? O00P Ti4 O00L C01X 23.45(17) . . . . ? O00Q Ti3 O00E Ti1 67.18(14) . . . . ? O00Q Ti3 O00E Ti2 -87.11(5) . . . . ? O00Q Ti3 O00R C01J 152.1(3) . . . . ? O00R Ti3 O00E Ti1 -24.77(16) . . . . ? O00R Ti3 O00E Ti2 -179.06(5) . . . . ? O00R C01J C71 C02R -11.1(3) . . . . ? O00R C01J C71 C02Y 173.39(17) . . . . ? O00S Ti6 O2 C19 -107.0(5) . . . . ? O00S Ti6 O1A C19 121.6(3) . . . . ? O00S Ti7 O013 C03O -149.2(2) . . . . ? O00S Ti7 O63 C13 11.4(6) . . . . ? O00S Ti8 O00Z C03A -161.66(17) . . . . ? O00S Ti8 O012 C16 -85.3(2) . . . . ? O00T Ti8 O00S Ti6 173.51(11) . . . . ? O00T Ti8 O00S Ti7 -35.09(17) . . . . ? O00T Ti8 O00Z C03A -2.78(17) . . . . ? O00T Ti8 O012 C16 110.6(2) . . . . ? O00T C01D C020 O010 -178.56(8) 2_655 . . 2_655 ? O00T C01D C020 O010 1.44(8) . . . 2_655 ? O00T C01D C020 O010 1.44(8) 2_655 . . . ? O00T C01D C020 O010 -178.56(8) . . . . ? O00U Ti2 O00Y C04R 25.4(3) . . . . ? O00V Ti3 O00E Ti1 -107.35(14) . . . . ? O00V Ti3 O00E Ti2 98.37(5) . . . . ? O00V Ti3 O00R C01J -34.5(3) . . . . ? O00W Ti7 O013 C03O -74.9(2) . . . . ? O00W Ti7 O63 C13 -59.4(5) . . . . ? O00W Ti8 O00S Ti6 -148.97(17) . . . . ? O00W Ti8 O00S Ti7 2.43(6) . . . . ? O00W Ti8 O00Z C03A -86.55(17) . . . . ? O00W C022 C029 C03M 0.3(3) . . . . ? O00W C022 C029 C03N 178.65(17) . . . . ? O00X Ti5 O00O Ti6 -164.87(6) . . . . ? O00X Ti5 O00O Ti7 46.18(16) . . . . ? O00X Ti5 O011 C02J 94.03(16) . . . . ? O00X C02I C02L C02U -10.0(3) . . . . ? O00X C02I C02L C044 176.45(18) . . . . ? O00X C02I C03B C03P -175.86(18) . . . . ? O00X C02I C03B C041 9.6(3) . . . . ? O00Y Ti2 O00J C80 21.26(16) . . . . ? O00Z Ti8 O00S Ti6 -64.52(16) . . . . ? O00Z Ti8 O00S Ti7 86.88(7) . . . . ? O00Z Ti8 O012 C16 21.9(2) . . . . ? O00Z C03A C040 C04U -177.4(3) . . . . ? O00Z C03A C040 C047 10.5(4) . . . . ? O009 Ti1 O00E Ti2 -92.49(5) 2_655 . . . ? O009 Ti1 O00E Ti3 114.10(14) 2_655 . . . ? O009 Ti1 O00I C01O -172.95(16) 2_655 . . . ? O009 Ti1 O00M C01K -4.3(3) 2_655 . . . ? O009 C014 C016 O00C -1.35(7) . . . 2_655 ? O009 C014 C016 O00C -1.35(7) 2_655 . . . ? O009 C014 C016 O00C 178.64(7) . . . . ? O009 C014 C016 O00C 178.66(7) 2_655 . . 2_655 ? O010 Ti8 O00S Ti6 119.64(16) 2_655 . . . ? O010 Ti8 O00S Ti7 -88.96(7) 2_655 . . . ? O010 Ti8 O00Z C03A 1.9(3) 2_655 . . . ? O010 Ti8 O012 C16 -172.9(2) 2_655 . . . ? O011 Ti5 O00O Ti6 98.24(7) . . . . ? O011 Ti5 O00O Ti7 -50.71(16) . . . . ? O011 Ti5 O00X C02I 24.27(18) . . . . ? O012 Ti8 O00S Ti6 33.31(18) . . . . ? O012 Ti8 O00S Ti7 -175.29(7) . . . . ? O012 Ti8 O00Z C03A 93.21(18) . . . . ? O012 C16 C34 C18 -175.8(3) . . . . ? O012 C16 C34 C047 -10.8(4) . . . . ? O012 C16 C54 C7 5.8(4) . . . . ? O012 C16 C54 C17 179.5(3) . . . . ? O013 Ti7 O63 C13 -154.9(5) . . . . ? O013 C03O C03Q C03M -5.8(3) . . . . ? O013 C03O C03Q C043 174.8(2) . . . . ? O013 C03O C03U C04C -174.2(2) . . . . ? O013 C03O C03U C041 4.1(3) . . . . ? C62 C02K C024 C03F 86.1(2) . . . . ? C62 C02K C024 C025 -90.4(2) . . . . ? C62 C02N C02Z C04A -177.8(2) . . . . ? C62 C02N C02Z C026 0.6(3) . . . . ? O63 Ti7 O013 C03O 24.6(2) . . . . ? O64 Ti7 O013 C03O 35.2(5) . . . . ? O64 Ti7 O63 C13 27.7(5) . . . . ? O65 Ti6 O2 C19 160.7(5) . . . . ? O65 Ti6 O1A C19 20.6(5) . . . . ? C01F C01J C71 C02R 166.69(17) . . . . ? C01F C01J C71 C02Y -8.8(3) . . . . ? C01J C01F C73 C03C -1.9(3) . . . . ? C01J C01F C74 C01B -76.8(2) . . . . ? C01K C01Q C02S C02X -58.9(3) . . . . ? C01K C01Q C035 C03J 0.4(3) . . . . ? C01K C01R C70 C03J 0.0(3) . . . . ? C01K C01R C75 C76 -84.7(2) . . . . ? C01O C02X C049 C04N -0.1(4) . . . . ? C01Q C01K C01R C70 -1.8(3) . . . . ? C01Q C01K C01R C75 172.78(18) . . . . ? C01Q C02S C02X C01O 100.9(3) . . . . ? C01Q C02S C02X C049 -91.3(3) . . . . ? C01R C01K C01Q C02S -167.11(18) . . . . ? C01R C01K C01Q C035 1.6(3) . . . . ? C01R C75 C76 C02F -87.5(2) . . . . ? C01R C75 C76 C018 92.6(2) . . . . ? C01S C01X C02G C034 169.80(17) . . . . ? C01S C01X C02G C038 -1.4(3) . . . . ? C01S C02O C03L C04H -177.9(2) . . . . ? C01S C02O C03L C038 0.5(3) . . . . ? C01T C62 C02K C024 98.9(2) . . . . ? C01T C62 C02N C02Z -0.2(3) . . . . ? C01T C01B C026 C02Z -0.3(3) . . . . ? C01T C01B C74 C01F 102.62(19) . . . . ? C01X C01S C02O C03L -1.5(3) . . . . ? C01X C01S C81 C027 -143.12(16) . . . . ? C01X C02G C034 C02C 95.6(3) . . . . ? C01X C02G C038 C03L 0.3(3) . . . . ? C02B C02P C030 C03T -179.85(19) . . . . ? C02B C02P C030 C031 0.8(3) . . . . ? C02B C03E C037 C03Y -83.9(2) . . . . ? C02B C03E C037 C82 94.6(3) . . . . ? C02H C022 C029 C03M 179.83(17) . . . . ? C02H C022 C029 C03N -1.8(3) . . . . ? C02I C02L C02U C02E 99.4(2) . . . . ? C02I C02L C044 C042 0.9(3) . . . . ? C02I C03B C03P C042 -2.0(3) . . . . ? C02I C03B C041 C03U -147.09(18) . . . . ? C02J C02B C02P C030 0.4(3) . . . . ? C02J C02B C03E C037 -90.0(2) . . . . ? C02J C02E C02U C02L -56.1(3) . . . . ? C02J C02E C031 C030 -1.8(3) . . . . ? C02K C62 C01T O00D -4.5(3) . . . . ? C02K C62 C01T C01B 177.10(17) . . . . ? C02K C62 C02N C02Z -178.00(19) . . . . ? C02K C024 C025 O00P -2.1(3) . . . . ? C02K C024 C025 C02C 173.11(17) . . . . ? C02L C02I C03B C03P 4.9(3) . . . . ? C02L C02I C03B C041 -169.69(19) . . . . ? C02M C77 C78 C017 -80.5(2) . . . . ? C02N C62 C01T O00D 177.83(16) . . . . ? C02N C62 C01T C01B -0.6(3) . . . . ? C02N C62 C02K C024 -83.5(2) . . . . ? C02N C02Z C04A C04L -58.3(3) . . . . ? C02N C02Z C04A C04Z -176.1(2) . . . . ? C02N C02Z C04A C059 60.6(3) . . . . ? C02N C02Z C026 C01B -0.4(3) . . . . ? C02O C01S C01X O00L -179.98(16) . . . . ? C02O C01S C01X C02G 2.0(3) . . . . ? C02O C01S C81 C027 42.9(2) . . . . ? C02O C03L C04H C05A 175.7(3) . . . . ? C02O C03L C04H C05D 56.0(3) . . . . ? C02O C03L C04H C05G -65.9(3) . . . . ? C02O C03L C038 C02G 0.2(3) . . . . ? C02P C02B C02J O011 -179.76(16) . . . . ? C02P C02B C02J C02E -2.5(3) . . . . ? C02P C02B C03E C037 87.0(3) . . . . ? C02P C030 C031 C02E -0.1(3) . . . . ? C02Q C027 C80 O00J -178.17(18) . . . . ? C02Q C027 C80 C017 -1.3(3) . . . . ? C02Q C027 C81 C01S -77.9(2) . . . . ? C02Q C032 C79 C017 -1.8(3) . . . . ? C02S C01Q C035 C03J 169.3(2) . . . . ? C02S C02X C049 C04N -168.6(3) . . . . ? C02U C02E C02J O011 8.2(3) . . . . ? C02U C02E C02J C02B -168.97(18) . . . . ? C02U C02E C031 C030 170.30(19) . . . . ? C02U C02L C044 C042 -172.8(2) . . . . ? C02V C03A C040 C04U 2.0(4) . . . . ? C02V C03A C040 C047 -170.1(3) . . . . ? C02V C04P C20 C04U 0.4(5) . . . . ? C02V C04P C20 C50 171.4(4) . . . . ? C02W C03F C024 C02K -175.68(19) . . . . ? C02W C03F C024 C025 0.9(3) . . . . ? C02X C01O C72 C02R -168.7(2) . . . . ? C02X C01O C72 C03S 5.1(4) . . . . ? C02Y C03C C3 C59 36.4(5) . . . . ? C02Y C03C C3 C38 172.6(3) . . . . ? C02Y C03C C3 C40 -72.3(3) . . . . ? C02Y C03C C73 C01F -3.2(3) . . . . ? C03A C02V C03I C02H -83.1(3) . . . . ? C03A C02V C04P C20 1.0(5) . . . . ? C03A C040 C047 C34 -59.4(4) . . . . ? C03B C02I C02L C02U 169.26(19) . . . . ? C03B C02I C02L C044 -4.3(3) . . . . ? C03B C03P C042 C28 179.5(2) . . . . ? C03B C03P C042 C044 -1.2(4) . . . . ? C03C C02Y C71 C01J 3.4(3) . . . . ? C03C C02Y C71 C02R -172.07(19) . . . . ? C03D C03G C19 C03Z -169.2(3) . . . . ? C03D C03G C19 O2 17.6(4) . . . . ? C03D C03G C19 O1A -25.0(4) . . . . ? C03D C03G C036 C03X 176.3(2) . . . . ? C03D C028 C82 O00N -1.2(3) . . . . ? C03D C028 C82 C037 -179.47(18) . . . . ? C03E C02B C02J O011 -2.6(3) . . . . ? C03E C02B C02J C02E 174.63(18) . . . . ? C03E C02B C02P C030 -176.63(18) . . . . ? C03E C037 C82 O00N 0.4(3) . . . . ? C03E C037 C82 C028 178.56(17) . . . . ? C03F C02W C033 C02C -0.1(3) . . . . ? C03F C02W C046 C04O 179.0(2) . . . . ? C03F C02W C046 C04S 60.6(2) . . . . ? C03F C02W C046 C04Y -59.7(3) . . . . ? C03F C024 C025 O00P -178.88(16) . . . . ? C03F C024 C025 C02C -3.7(3) . . . . ? C03G C03D C028 C03H -79.1(2) . . . . ? C03G C03D C028 C82 103.0(2) . . . . ? C03G C19 O2 Ti6 -65.9(6) . . . . ? C03G C19 O1A Ti6 94.9(3) . . . . ? C03H C04J C5 C30 -37.3(4) . . . . ? C03H C04J C5 C33 149.4(3) . . . . ? C03H C04J C5 C6 64.0(3) . . . . ? C03H C04J C5 C33A -133.1(4) . . . . ? C03H C028 C82 O00N -179.15(16) . . . . ? C03H C028 C82 C037 2.6(3) . . . . ? C03I C02H C03W C03V -177.3(2) . . . . ? C03I C02H C022 O00W -0.5(3) . . . . ? C03I C02H C022 C029 179.94(18) . . . . ? C03I C02V C03A O00Z -9.0(4) . . . . ? C03I C02V C03A C040 171.6(3) . . . . ? C03I C02V C04P C20 -172.7(3) . . . . ? C03M C03Q C043 C04B 179.0(2) . . . . ? C03N C03V C03W C02H -3.7(4) . . . . ? C03N C03V C05H C11 -112.6(4) . . . . ? C03N C03V C05H C22 124.3(3) . . . . ? C03N C03V C05H C057 4.9(4) . . . . ? C03O C03Q C043 C04B -1.5(4) . . . . ? C03O C03U C04C C04B 0.4(4) . . . . ? C03O C03U C041 C03B 97.1(2) . . . . ? C03P C03B C041 C03U 38.7(3) . . . . ? C03P C042 C044 C02L 1.8(4) . . . . ? C03Q C03M C029 C03N -78.9(3) . . . . ? C03Q C03M C029 C022 99.5(2) . . . . ? C03Q C03O C03U C04C -2.9(3) . . . . ? C03Q C03O C03U C041 175.5(2) . . . . ? C03R C032 C79 C017 178.1(2) . . . . ? C03S C04N C049 C02X 3.6(5) . . . . ? C03S C04N C51 C23 -125.3(4) . . . . ? C03S C04N C51 C46 -8.8(6) . . . . ? C03S C04N C51 C48 121.8(4) . . . . ? C03T C030 C031 C02E -179.47(19) . . . . ? C03U C03O C03Q C03M -177.09(19) . . . . ? C03U C03O C03Q C043 3.5(3) . . . . ? C03V C03N C029 C03M 177.8(2) . . . . ? C03V C03N C029 C022 -0.6(3) . . . . ? C03W C02H C03I C02V -86.3(2) . . . . ? C03W C02H C022 O00W -179.07(17) . . . . ? C03W C02H C022 C029 1.4(3) . . . . ? C03W C03V C05H C11 67.6(4) . . . . ? C03W C03V C05H C22 -55.4(3) . . . . ? C03W C03V C05H C057 -174.9(3) . . . . ? C03Y C04J C5 C30 147.0(3) . . . . ? C03Y C04J C5 C33 -26.3(4) . . . . ? C03Y C04J C5 C6 -111.7(3) . . . . ? C03Y C04J C5 C33A 51.2(4) . . . . ? C03Y C037 C82 O00N 178.91(18) . . . . ? C03Y C037 C82 C028 -2.9(3) . . . . ? C03Z C7 C54 C16 -142.7(3) . . . . ? C03Z C7 C54 C17 43.6(4) . . . . ? C03Z C19 O2 Ti6 120.7(4) . . . . ? C03Z C19 O1A Ti6 -118.1(3) . . . . ? C04A C02Z C026 C01B 178.0(2) . . . . ? C04C C03U C041 C03B -84.6(3) . . . . ? C04C C04B C043 C03Q -1.0(4) . . . . ? C04C C04B C53 C8 -126.8(4) . . . . ? C04C C04B C53 C9 -4.8(4) . . . . ? C04C C04B C53 C10 106.5(4) . . . . ? C04C C04B C53 C1A -175.9(4) . . . . ? C04C C04B C53 C3A -56.8(5) . . . . ? C04C C04B C53 C6A 61.5(5) . . . . ? C04D C03X C036 C03G -3.0(4) . . . . ? C04D C03X C053 C32 -62.6(3) . . . . ? C04D C03X C053 C39 -172.6(3) . . . . ? C04D C03X C053 C65 52.5(5) . . . . ? C04D C03X C053 C61 23.8(5) . . . . ? C04D C03X C053 C31 -121.4(5) . . . . ? C04D C03X C053 C35 129.7(4) . . . . ? C04D C03Z C7 C54 -90.2(3) . . . . ? C04D C03Z C19 C03G -10.3(4) . . . . ? C04D C03Z C19 O2 162.8(3) . . . . ? C04D C03Z C19 O1A -153.6(3) . . . . ? C44 C03J C035 C01Q 179.5(2) . . . . ? C44 C03J C70 C01R -179.7(2) . . . . ? C04H C03L C038 C02G 178.5(2) . . . . ? C04J C03H C028 C03D -178.7(2) . . . . ? C04J C03H C028 C82 -0.7(3) . . . . ? C04J C03Y C037 C03E -180.0(2) . . . . ? C04J C03Y C037 C82 1.4(3) . . . . ? C04N C03S C72 C01O -1.4(4) . . . . ? C04N C03S C72 C02R 172.4(3) . . . . ? C04P C02V C03A O00Z 177.1(3) . . . . ? C04P C02V C03A C040 -2.2(4) . . . . ? C04P C02V C03I C02H 90.5(3) . . . . ? C04P C20 C50 C43 69.2(5) . . . . ? C04P C20 C50 C45 -171.1(5) . . . . ? C04P C20 C50 C49 -43.2(6) . . . . ? C04Q C04I C039 C02F 179.0(2) . . . . ? C04Q C04I C039 C02M -2.9(3) . . . . ? C04T C03T C030 C02P -0.5(3) . . . . ? C04T C03T C030 C031 178.8(2) . . . . ? C04U C20 C50 C43 -120.0(4) . . . . ? C04U C20 C50 C45 -0.3(7) . . . . ? C04U C20 C50 C49 127.7(4) . . . . ? C04U C040 C047 C34 129.0(3) . . . . ? C04X C03T C030 C02P 116.2(2) . . . . ? C04X C03T C030 C031 -64.5(3) . . . . ? C05H C03V C03W C02H 176.1(2) . . . . ? C4 C27 C41 C17 -5.2(6) . . . . ? C4 C27 C41 C18 178.1(4) . . . . ? C7 C03Z C04D C03X -176.7(3) . . . . ? C7 C03Z C19 C03G 168.9(3) . . . . ? C7 C03Z C19 O2 -17.9(4) . . . . ? C7 C03Z C19 O1A 25.7(4) . . . . ? C16 C34 C047 C040 99.3(3) . . . . ? C018 C77 C78 C017 96.62(19) . . . . ? C18 C34 C047 C040 -96.1(4) . . . . ? C19 C03G C036 C03X -4.1(4) . . . . ? C19 C03Z C04D C03X 2.5(4) . . . . ? C19 C03Z C7 C54 90.6(3) . . . . ? C20 C04U C040 C03A -0.4(5) . . . . ? C20 C04U C040 C047 171.6(3) . . . . ? C022 C02H C03I C02V 95.2(2) . . . . ? C022 C02H C03W C03V 1.4(3) . . . . ? C025 C02C C033 C02W -2.4(3) . . . . ? C025 C02C C034 C02G -56.1(3) . . . . ? C26 Ti6 O2 C19 169.3(5) . . . . ? C26 Ti6 O1A C19 39.4(6) . . . . ? C026 C01B C01T O00D -177.61(16) . . . . ? C026 C01B C01T C62 0.8(3) . . . . ? C026 C01B C74 C01F -77.1(2) . . . . ? C026 C02Z C04A C04L 123.4(3) . . . . ? C026 C02Z C04A C04Z 5.6(3) . . . . ? C026 C02Z C04A C059 -117.7(3) . . . . ? C027 C02Q C032 C03R -178.2(2) . . . . ? C027 C02Q C032 C79 1.7(3) . . . . ? C28 C042 C044 C02L -178.9(2) . . . . ? C028 C03D C03G C19 -78.4(3) . . . . ? C028 C03D C03G C036 101.1(3) . . . . ? C028 C03H C04J C03Y -0.8(3) . . . . ? C028 C03H C04J C5 -176.8(2) . . . . ? C029 C03M C03Q C03O -88.2(2) . . . . ? C029 C03M C03Q C043 91.2(3) . . . . ? C029 C03N C03V C03W 3.2(3) . . . . ? C029 C03N C03V C05H -176.6(2) . . . . ? C29 C27 C41 C17 -116.7(5) . . . . ? C29 C27 C41 C18 66.5(5) . . . . ? C3 C03C C73 C01F 175.3(3) . . . . ? C031 C02E C02J O011 -179.65(16) . . . . ? C031 C02E C02J C02B 3.2(3) . . . . ? C031 C02E C02U C02L 132.2(2) . . . . ? C032 C02Q C027 C80 -0.2(3) . . . . ? C032 C02Q C027 C81 -178.1(2) . . . . ? C033 C02C C025 O00P 179.46(17) . . . . ? C033 C02C C025 C024 4.4(3) . . . . ? C033 C02C C034 C02G 134.7(2) . . . . ? C033 C02W C03F C024 0.9(3) . . . . ? C033 C02W C046 C04O -2.5(3) . . . . ? C033 C02W C046 C04S -120.9(2) . . . . ? C033 C02W C046 C04Y 118.8(2) . . . . ? C034 C02C C025 O00P 9.9(3) . . . . ? C034 C02C C025 C024 -165.19(18) . . . . ? C034 C02C C033 C02W 167.2(2) . . . . ? C034 C02G C038 C03L -171.4(2) . . . . ? C34 C16 C54 C7 -171.1(3) . . . . ? C34 C16 C54 C17 2.6(5) . . . . ? C34 C18 C41 C17 -7.1(7) . . . . ? C34 C18 C41 C27 169.7(4) . . . . ? C035 C01Q C02S C02X 132.7(2) . . . . ? C035 C03J C44 C21 18.2(4) . . . . ? C035 C03J C44 C63 126.4(3) . . . . ? C035 C03J C44 C64 -131.0(3) . . . . ? C035 C03J C44 C47 -72.4(3) . . . . ? C035 C03J C70 C01R 1.8(3) . . . . ? C036 C03G C19 C03Z 11.2(4) . . . . ? C036 C03G C19 O2 -162.0(2) . . . . ? C036 C03G C19 O1A 155.4(3) . . . . ? C036 C03X C04D C03Z 3.9(4) . . . . ? C036 C03X C053 C32 115.9(3) . . . . ? C036 C03X C053 C39 5.8(5) . . . . ? C036 C03X C053 C65 -129.0(4) . . . . ? C036 C03X C053 C61 -157.8(4) . . . . ? C036 C03X C053 C31 57.1(6) . . . . ? C036 C03X C053 C35 -51.9(4) . . . . ? C037 C03Y C04J C03H 0.4(4) . . . . ? C037 C03Y C04J C5 176.3(2) . . . . ? C038 C02G C034 C02C -93.3(2) . . . . ? C038 C03L C04H C05A -2.6(4) . . . . ? C038 C03L C04H C05D -122.3(3) . . . . ? C038 C03L C04H C05G 115.8(3) . . . . ? C039 C02F C76 C018 -0.3(3) . . . . ? C039 C02F C76 C75 179.84(19) . . . . ? C039 C02M C77 C018 -1.1(3) . . . . ? C039 C02M C77 C78 176.13(19) . . . . ? C040 C04U C20 C04P -0.7(6) . . . . ? C040 C04U C20 C50 -172.1(4) . . . . ? C41 C17 C54 C7 165.4(3) . . . . ? C41 C17 C54 C16 -8.4(5) . . . . ? C41 C18 C34 C16 1.2(6) . . . . ? C41 C18 C34 C047 -163.9(4) . . . . ? C041 C03B C03P C042 172.3(2) . . . . ? C041 C03U C04C C04B -177.9(2) . . . . ? C043 C04B C04C C03U 1.6(4) . . . . ? C043 C04B C53 C8 53.7(5) . . . . ? C043 C04B C53 C9 175.7(3) . . . . ? C043 C04B C53 C10 -73.0(5) . . . . ? C043 C04B C53 C1A 4.6(5) . . . . ? C043 C04B C53 C3A 123.7(5) . . . . ? C043 C04B C53 C6A -118.0(4) . . . . ? C044 C02L C02U C02E -87.2(2) . . . . ? C046 C02W C03F C024 179.5(2) . . . . ? C046 C02W C033 C02C -178.6(2) . . . . ? C049 C04N C51 C23 58.9(5) . . . . ? C049 C04N C51 C46 175.4(4) . . . . ? C049 C04N C51 C48 -54.0(5) . . . . ? C050 C04I C039 C02F 60.3(3) . . . . ? C050 C04I C039 C02M -121.5(3) . . . . ? C051 C03T C030 C02P -123.6(2) . . . . ? C051 C03T C030 C031 55.7(3) . . . . ? C51 C04N C049 C02X 179.6(3) . . . . ? C53 C04B C04C C03U -178.0(2) . . . . ? C53 C04B C043 C03Q 178.5(3) . . . . ? C053 C03X C04D C03Z -177.6(3) . . . . ? C053 C03X C036 C03G 178.4(3) . . . . ? C54 C16 C34 C18 1.0(5) . . . . ? C54 C16 C34 C047 165.9(3) . . . . ? C54 C17 C41 C18 10.6(6) . . . . ? C54 C17 C41 C27 -166.2(4) . . . . ? C055 C04I C039 C02F -59.4(3) . . . . ? C055 C04I C039 C02M 118.8(3) . . . . ? C58 C27 C41 C17 115.0(5) . . . . ? C58 C27 C41 C18 -61.8(6) . . . . ? C70 C01R C75 C76 89.6(2) . . . . ? C70 C03J C44 C21 -160.2(2) . . . . ? C70 C03J C44 C63 -52.0(4) . . . . ? C70 C03J C44 C64 50.6(4) . . . . ? C70 C03J C44 C47 109.2(3) . . . . ? C70 C03J C035 C01Q -2.0(4) . . . . ? C71 C02R C72 C01O -143.4(2) . . . . ? C71 C02R C72 C03S 42.9(3) . . . . ? C71 C02Y C03C C3 -176.1(3) . . . . ? C71 C02Y C03C C73 2.4(3) . . . . ? C72 C01O C02X C02S 163.9(2) . . . . ? C72 C01O C02X C049 -4.4(4) . . . . ? C72 C02R C71 C01J 85.2(2) . . . . ? C72 C02R C71 C02Y -99.4(2) . . . . ? C72 C03S C04N C049 -2.9(5) . . . . ? C72 C03S C04N C51 -178.8(3) . . . . ? C73 C01F C01J O00R -174.20(17) . . . . ? C73 C01F C01J C71 8.1(3) . . . . ? C73 C01F C74 C01B 107.4(2) . . . . ? C73 C03C C3 C59 -142.1(3) . . . . ? C73 C03C C3 C38 -5.8(4) . . . . ? C73 C03C C3 C40 109.3(3) . . . . ? C74 C01B C01T O00D 2.7(3) . . . . ? C74 C01B C01T C62 -178.87(16) . . . . ? C74 C01B C026 C02Z 179.40(18) . . . . ? C74 C01F C01J O00R 9.8(3) . . . . ? C74 C01F C01J C71 -167.89(17) . . . . ? C74 C01F C73 C03C 174.00(19) . . . . ? C75 C01R C70 C03J -174.5(2) . . . . ? C76 C02F C039 C02M -1.0(3) . . . . ? C76 C02F C039 C04I 177.2(2) . . . . ? C76 C018 C77 C02M -0.3(3) . . . . ? C76 C018 C77 C78 -177.43(17) . . . . ? C77 C02M C039 C02F 1.7(3) . . . . ? C77 C02M C039 C04I -176.5(2) . . . . ? C77 C018 C76 C02F 0.9(3) . . . . ? C77 C018 C76 C75 -179.18(18) . . . . ? C78 C017 C79 C032 -179.6(2) . . . . ? C78 C017 C80 O00J -1.8(3) . . . . ? C78 C017 C80 C027 -178.78(18) . . . . ? C79 C017 C78 C77 86.4(2) . . . . ? C79 C017 C80 O00J 178.15(17) . . . . ? C79 C017 C80 C027 1.2(3) . . . . ? C80 C017 C78 C77 -93.6(2) . . . . ? C80 C017 C79 C032 0.4(3) . . . . ? C80 C027 C81 C01S 104.3(2) . . . . ? C81 C01S C01X O00L 5.8(2) . . . . ? C81 C01S C01X C02G -172.22(17) . . . . ? C81 C01S C02O C03L 172.50(19) . . . . ? C81 C027 C80 O00J -0.3(3) . . . . ? C81 C027 C80 C017 176.52(18) . . . . ? O1 Ti6 O2 C19 -25.3(5) . . . . ? C55 C03R C032 C02Q 2.7(4) . . . . ? C55 C03R C032 C79 -177.3(3) . . . . ? C56 C03R C032 C02Q -122.1(3) . . . . ? C56 C03R C032 C79 57.9(3) . . . . ? C57 C03R C032 C02Q 119.3(3) . . . . ? C57 C03R C032 C79 -60.7(3) . . . . ? C15 C03R C032 C02Q -172.4(4) . . . . ? C15 C03R C032 C79 7.7(4) . . . . ? C25 C03R C032 C02Q 54.1(6) . . . . ? C25 C03R C032 C79 -125.9(6) . . . . ? C36A C28 C042 C03P -54.1(6) . . . . ? C36A C28 C042 C044 126.7(5) . . . . ? C37A C28 C042 C03P 77.0(4) . . . . ? C37A C28 C042 C044 -102.2(4) . . . . ? C38A C28 C042 C03P -167.9(4) . . . . ? C38A C28 C042 C044 12.9(5) . . . . ? C42 C03R C032 C02Q -63.6(5) . . . . ? C42 C03R C032 C79 116.4(4) . . . . ? C36B C28 C042 C03P -4.0(5) . . . . ? C36B C28 C042 C044 176.8(3) . . . . ? C37B C28 C042 C03P 138.4(5) . . . . ? C37B C28 C042 C044 -40.8(6) . . . . ? C38B C28 C042 C03P -118.1(4) . . . . ? C38B C28 C042 C044 62.6(5) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.972 0.000 -0.457 4250.1 382.3 '38 H2O' 2 -0.496 0.500 -0.995 4250.1 382.3 '38 H2O' 3 0.000 0.230 0.750 397.8 104.5 '10 H2O' 4 0.000 0.770 0.250 397.8 104.6 '10 H2O' 5 0.500 0.270 0.250 397.8 104.6 '10 H2O' 6 0.500 0.730 0.750 397.8 104.5 '10 H2O' _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 1_a.res in C2/c 1_a.res created by SHELXL-2018/3 at 20:57:53 on 28-Mar-2023 REM Old TITL 1 in C2/c REM SHELXT solution in C2/c: R1 0.294, Rweak 0.044, Alpha 0.068 REM 1.001 for 752 systematic absences, Orientation as input REM Formula found by SHELXT: C333 N49 O66 Br16 CELL 1.34139 37.9927 33.2646 37.2179 90 113.35 90 ZERR 4 0.0043 0.0042 0.004 0 0.005 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Ti DISP C 0.0137 0.0067 57.1 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP O 0.0389 0.0241 193.4 DISP Ti 0.3343 1.4243 10857.6 UNIT 1528 1916 12 320 64 SIMU 0.01 0.02 2 C43 C45 C49 C50 ISOR 0.01 0.02 C14 C21 C63 C55 C57 C56 C46 C23 C48 C51 C64 C29 C43 C45 C49 = C8 C10 C9 C22 C41 C17 C18 C16 C54 C34 C7 C39 C32 C65 C11 C12 C28 C5 O2 C13 = C26 C47 C20 C50 C25 C55 C42 C56 C15 C57 C36A C37A C38A C8 C9 C10 C1A C3A = C6A C35 C31 C38B C37B C36B C33A C33 C58 C36 C37 N38 C4 C1 C2 N3 DFIX 2.2 0.01 C9 C10 DFIX 2 0.01 H00a H4d SIMU 0.01 0.02 2 C1 C2 N3 DFIX 1.55 0.01 C1 C2 DFIX 1.25 0.01 C2 N3 DELU 0.01 0.02 C28 DFIX 1.45 0.01 C12 C13 DFIX 1.45 0.01 C13 C14 SIMU 0.01 0.02 2 O63 C12 > C14 SIMU 0.01 0.02 2 C13 C19 O2 SIMU 0.01 0.02 2 C28 C37A DFIX 2.2 0.01 C21 C47 SIMU 0.01 0.02 2 C23 C46 C48 C51 SIMU 0.01 0.02 2 C53 C8 > C10 SADI C03R C55 C03R C25 SADI C03R C56 C03R C42 SADI C03R C57 C03R C15 SIMU 0.01 0.02 2 C44 C63 C21 C64 C47 SIMU 0.01 0.02 2 C27 C41 SIMU 0.01 0.02 2 C5 C6 C33 C30 SIMU 0.001 0.002 2 C38 C40 C59 C3 DFIX 2.2 0.01 C6 C33 DFIX 1.45 0.01 C5 C33 DFIX 2 0.01 H21b H63b L.S. 200 PLAN 99 SIZE 0.5 0.4 0.3 TEMP -100.15 CONF BOND LIST 6 MORE -1 BOND $H ABIN DAMP 5000 fmap 2 acta OMIT -16 6 1 OMIT 8 6 7 OMIT 4 4 2 OMIT -3 3 2 OMIT 13 5 2 OMIT -4 8 3 OMIT -4 4 1 OMIT -7 1 7 OMIT -6 0 2 OMIT -15 1 7 OMIT -9 1 3 OMIT -12 2 10 OMIT 13 3 3 OMIT -5 1 4 OMIT 9 17 2 OMIT -1 3 8 OMIT 2 0 8 OMIT -21 11 6 OMIT 3 7 11 OMIT -4 14 6 REM REM REM WGHT 0.169800 41.106098 FVAR 0.10071 0.56447 0.65971 0.49510 0.57309 0.72100 0.47382 FVAR 0.64399 TI1 5 0.433891 0.064309 0.264420 11.00000 0.03302 0.04691 = 0.03800 -0.00179 0.00729 -0.00051 TI2 5 0.451505 0.106222 0.348129 11.00000 0.03353 0.05306 = 0.04004 -0.00331 0.00469 0.00135 TI3 5 0.380728 0.145912 0.284397 11.00000 0.03810 0.05458 = 0.03807 -0.00082 0.00726 0.00545 TI4 5 0.397884 0.192348 0.362940 11.00000 0.03655 0.04938 = 0.04087 -0.00291 0.00895 0.00021 TI5 5 0.351686 0.346495 0.308833 11.00000 0.04163 0.04790 = 0.04636 -0.00726 0.00103 0.00004 TI6 5 0.429573 0.393799 0.349685 11.00000 0.03905 0.07109 = 0.05301 0.00826 -0.00545 -0.00340 TI7 5 0.385805 0.431533 0.268791 11.00000 0.06536 0.07950 = 0.04941 0.00685 -0.01350 -0.03016 TI8 5 0.469993 0.470789 0.307317 11.00000 0.04044 0.05285 = 0.06090 0.00335 -0.00967 -0.00707 O00A 4 0.418625 0.153765 0.340130 11.00000 0.03402 0.05096 = 0.04010 -0.00468 0.00765 -0.00129 O00B 4 0.468913 0.060066 0.325066 11.00000 0.03376 0.04971 = 0.04006 -0.00020 0.00292 0.00373 O00C 4 0.473897 0.025210 0.257335 11.00000 0.03840 0.04656 = 0.04806 0.00044 0.01275 -0.00084 O00D 4 0.351710 0.176249 0.310349 11.00000 0.03323 0.05375 = 0.04507 -0.00332 0.00820 -0.00035 O00E 4 0.418744 0.108078 0.286599 11.00000 0.03575 0.05596 = 0.03662 -0.00072 0.00731 0.00088 O00F 4 0.359487 0.237875 0.364245 11.00000 0.04315 0.05067 = 0.04898 -0.00223 0.01309 0.00160 O00G 4 0.409052 0.239238 0.331361 11.00000 0.03902 0.04843 = 0.05251 -0.00076 0.01314 0.00080 O00H 4 0.388363 0.300367 0.307001 11.00000 0.04993 0.05171 = 0.04998 -0.00084 0.01575 0.00080 O00I 4 0.404028 0.069814 0.212137 11.00000 0.03890 0.05513 = 0.03948 -0.00081 0.00471 0.00016 O00J 4 0.495403 0.137304 0.357349 11.00000 0.03259 0.05863 = 0.04794 -0.00069 0.00353 -0.00136 O00K 4 0.339446 0.299905 0.340467 11.00000 0.04201 0.05082 = 0.05426 -0.00802 0.01088 0.00481 O00L 4 0.439615 0.209905 0.405439 11.00000 0.04504 0.05481 = 0.04380 -0.00105 0.01044 0.00115 O00M 4 0.408100 0.021071 0.270339 11.00000 0.03918 0.05481 = 0.04705 -0.00148 0.01326 -0.00293 O00N 4 0.393506 0.362153 0.365447 11.00000 0.04175 0.05783 = 0.04352 -0.00272 -0.00219 0.00374 O00O 4 0.382724 0.384499 0.298789 11.00000 0.04711 0.05238 = 0.04724 -0.00387 -0.00213 -0.00709 O00P 4 0.380301 0.162580 0.392102 11.00000 0.04852 0.05690 = 0.04680 -0.00265 0.01768 -0.00064 O00Q 4 0.352366 0.097720 0.292558 11.00000 0.04052 0.05782 = 0.05600 -0.00480 0.01034 -0.00150 O00R 4 0.347089 0.153901 0.235161 11.00000 0.05212 0.05624 = 0.03968 0.00135 0.00759 0.00741 O00S 4 0.440754 0.429083 0.315118 11.00000 0.04588 0.05825 = 0.04993 -0.00262 -0.00517 -0.00714 O00T 4 0.488180 0.509987 0.273365 11.00000 0.04204 0.05003 = 0.06837 -0.00303 -0.00188 0.00131 O00U 4 0.401322 0.070519 0.343156 11.00000 0.04805 0.06388 = 0.04770 0.00021 0.01639 -0.00450 O00V 4 0.410488 0.190597 0.270642 11.00000 0.04926 0.06030 = 0.05233 0.00020 0.01545 0.00412 AFIX 7 H00A 2 0.433747 0.192761 0.289346 11.00000 -1.50000 H00B 2 0.400007 0.214345 0.270793 11.00000 -1.50000 AFIX 0 O00W 4 0.415454 0.477907 0.261021 11.00000 0.04641 0.05728 = 0.05330 0.00478 -0.00990 -0.00692 O00X 4 0.318473 0.330118 0.259968 11.00000 0.04994 0.05863 = 0.04758 -0.01230 0.00187 -0.00052 O00Y 4 0.467399 0.089883 0.397245 11.00000 0.05377 0.06855 = 0.04655 0.00281 0.01037 -0.00059 O00Z 4 0.460010 0.514203 0.330371 11.00000 0.05751 0.05368 = 0.05278 -0.00466 -0.00706 -0.01194 O009 4 0.526408 0.104006 0.243463 11.00000 0.03761 0.04758 = 0.04525 0.00160 0.01300 -0.00072 O010 4 0.512648 0.430734 0.227080 11.00000 0.04754 0.04853 = 0.07901 -0.00271 0.00018 0.00393 O011 4 0.316038 0.376480 0.316500 11.00000 0.04746 0.05210 = 0.05619 -0.00829 0.00349 0.00243 O012 4 0.517438 0.463055 0.346152 11.00000 0.04800 0.06369 = 0.07777 0.01315 -0.01877 -0.01353 O013 4 0.383439 0.404198 0.225540 11.00000 0.08185 0.08620 = 0.05839 -0.01682 0.01458 -0.01671 C62 1 0.291280 0.163724 0.316691 11.00000 0.03908 0.05613 = 0.05143 -0.01115 0.01370 -0.00748 O63 4 0.336921 0.450776 0.242487 11.00000 0.08687 0.09491 = 0.13601 0.01031 0.05577 0.01328 O64 4 0.373891 0.467294 0.313940 11.00000 0.08932 0.08802 = 0.10547 0.00756 0.02708 0.00526 O65 4 0.414024 0.439425 0.371936 11.00000 0.12917 0.07298 = 0.08896 -0.01963 0.02830 -0.01979 C01A 1 0.388342 0.269427 0.325890 11.00000 0.03640 0.05604 = 0.04354 -0.01128 0.00511 -0.00550 C01B 1 0.294874 0.208869 0.266497 11.00000 0.03527 0.04944 = 0.05242 -0.01169 0.00732 -0.00315 C01D 1 0.500000 0.493342 0.250000 10.50000 0.04110 0.04379 = 0.06837 0.00000 -0.01796 0.00000 C01F 1 0.309081 0.211422 0.205158 11.00000 0.03740 0.04873 = 0.04911 0.00184 0.00236 -0.00168 C01J 1 0.327495 0.176106 0.202678 11.00000 0.03962 0.05569 = 0.04164 -0.00244 0.00563 -0.00193 C01K 1 0.410309 -0.019551 0.269782 11.00000 0.03601 0.04729 = 0.05796 -0.00388 0.00901 -0.00189 C01O 1 0.368030 0.057765 0.187344 11.00000 0.04672 0.05485 = 0.04017 -0.00542 0.00120 0.00043 C01Q 1 0.397953 -0.038873 0.233831 11.00000 0.04177 0.05420 = 0.05753 -0.00784 0.00488 -0.00035 C01R 1 0.426033 -0.040139 0.305584 11.00000 0.04491 0.05386 = 0.06085 0.00453 0.01751 0.00076 C01S 1 0.497192 0.183962 0.451577 11.00000 0.04678 0.05672 = 0.04003 0.00071 0.00553 -0.00662 C01T 1 0.312263 0.183103 0.297141 11.00000 0.03059 0.05304 = 0.04742 -0.01074 0.00427 -0.00311 C01X 1 0.459230 0.195280 0.442025 11.00000 0.03967 0.05594 = 0.03599 -0.00260 0.00213 -0.00293 C02B 1 0.300296 0.388411 0.370575 11.00000 0.06027 0.05301 = 0.05575 -0.00526 0.01129 0.00741 C02C 1 0.366303 0.186850 0.445638 11.00000 0.05554 0.06014 = 0.05563 -0.00923 0.01959 -0.00580 C02E 1 0.256086 0.352468 0.313024 11.00000 0.05595 0.06273 = 0.04926 -0.00357 0.01007 0.00553 C02F 1 0.513933 -0.032670 0.376028 11.00000 0.05821 0.05713 = 0.05196 0.00881 0.01705 0.00787 AFIX 43 H02F 2 0.506792 -0.057977 0.382893 11.00000 -1.20000 AFIX 0 C02G 1 0.441965 0.193138 0.468832 11.00000 0.05103 0.06072 = 0.04617 -0.00425 0.01024 -0.00395 C02H 1 0.390858 0.545206 0.243411 11.00000 0.04026 0.06970 = 0.05460 0.00818 -0.00204 0.00094 C02I 1 0.285958 0.347064 0.233635 11.00000 0.04430 0.06466 = 0.04233 -0.01088 -0.00304 -0.00954 C02J 1 0.290286 0.372841 0.333141 11.00000 0.04880 0.05560 = 0.05676 -0.00122 0.01324 0.00885 C02K 1 0.307868 0.133390 0.349604 11.00000 0.05219 0.05107 = 0.05662 -0.00899 0.01915 -0.01445 AFIX 23 H02A 2 0.331051 0.121209 0.348169 11.00000 -1.20000 H02B 2 0.288920 0.111635 0.345698 11.00000 -1.20000 AFIX 0 C02L 1 0.252871 0.350282 0.241469 11.00000 0.04794 0.08337 = 0.05218 -0.01281 0.00253 -0.00921 C02M 1 0.562151 0.012533 0.376388 11.00000 0.04309 0.06881 = 0.05328 -0.00627 0.00952 0.00452 AFIX 43 H02M 2 0.588406 0.018761 0.383123 11.00000 -1.20000 AFIX 0 C02N 1 0.252163 0.173084 0.302759 11.00000 0.04231 0.07149 = 0.07529 -0.01634 0.02247 -0.00634 AFIX 43 H02N 2 0.237479 0.160569 0.315177 11.00000 -1.20000 AFIX 0 C02O 1 0.517869 0.168805 0.489155 11.00000 0.04731 0.08327 = 0.04783 0.00440 0.00766 0.00542 AFIX 43 H02O 2 0.543579 0.160355 0.495829 11.00000 -1.20000 AFIX 0 C02P 1 0.273667 0.384479 0.387815 11.00000 0.06817 0.05880 = 0.06145 -0.01189 0.01217 0.01375 AFIX 43 H02P 2 0.279801 0.395050 0.413301 11.00000 -1.20000 AFIX 0 C02Q 1 0.580591 0.159883 0.446566 11.00000 0.04537 0.06988 = 0.04342 -0.00395 0.00452 -0.00563 AFIX 43 H02Q 2 0.588099 0.177559 0.468377 11.00000 -1.20000 AFIX 0 C02R 1 0.354599 0.129997 0.166479 11.00000 0.05820 0.05489 = 0.04725 -0.00281 0.01388 0.00416 AFIX 23 H02C 2 0.379009 0.133669 0.189525 11.00000 -1.20000 H02D 2 0.360220 0.133713 0.142893 11.00000 -1.20000 AFIX 0 C02S 1 0.388864 -0.016187 0.196195 11.00000 0.05998 0.05855 = 0.04252 -0.00718 0.00218 0.00239 AFIX 23 H02E 2 0.381668 -0.036452 0.175008 11.00000 -1.20000 H02G 2 0.413130 -0.003821 0.197755 11.00000 -1.20000 AFIX 0 C02U 1 0.249401 0.329717 0.275707 11.00000 0.05251 0.07822 = 0.05409 -0.00763 0.01111 -0.00815 AFIX 23 H02H 2 0.267477 0.306772 0.282821 11.00000 -1.20000 H02I 2 0.223261 0.318214 0.266424 11.00000 -1.20000 AFIX 0 C02V 1 0.429762 0.576790 0.309564 11.00000 0.07476 0.06276 = 0.05028 0.00261 -0.00411 -0.01190 C02W 1 0.302901 0.174615 0.444632 11.00000 0.06526 0.08037 = 0.05904 -0.00729 0.02820 -0.01617 C02X 1 0.358492 0.016512 0.182603 11.00000 0.05314 0.05503 = 0.05616 -0.00946 -0.00373 0.00110 C02Y 1 0.304272 0.183160 0.132649 11.00000 0.06378 0.06462 = 0.04782 0.00335 0.00515 0.00731 C02Z 1 0.233649 0.198855 0.272671 11.00000 0.03972 0.06801 = 0.06843 -0.01117 0.01336 -0.00127 C03A 1 0.463133 0.554363 0.329965 11.00000 0.06813 0.05635 = 0.05517 0.00277 -0.00810 -0.01305 C03B 1 0.286969 0.360724 0.198065 11.00000 0.04197 0.07984 = 0.04824 -0.01539 0.00145 -0.01078 C03C 1 0.282907 0.216728 0.133761 11.00000 0.05685 0.07054 = 0.05336 0.00434 -0.00373 0.01228 C03D 1 0.449546 0.307237 0.415595 11.00000 0.04591 0.05830 = 0.05938 0.00199 -0.00347 -0.00498 AFIX 23 H03A 2 0.439349 0.307198 0.386646 11.00000 -1.20000 H03B 2 0.450608 0.278945 0.424219 11.00000 -1.20000 AFIX 0 C03E 1 0.339080 0.406683 0.391436 11.00000 0.07542 0.05561 = 0.05748 -0.01504 0.01486 -0.00102 AFIX 23 H03C 2 0.337169 0.428439 0.408725 11.00000 -1.20000 H03D 2 0.347461 0.418936 0.371894 11.00000 -1.20000 AFIX 0 C03F 1 0.292868 0.155639 0.408340 11.00000 0.05627 0.07357 = 0.06507 -0.01002 0.02842 -0.01442 AFIX 43 H03F 2 0.267615 0.145338 0.395552 11.00000 -1.20000 AFIX 0 C03G 1 0.490559 0.323897 0.431294 11.00000 0.05050 0.05656 = 0.07525 0.00609 -0.00375 -0.00508 C03H 1 0.422746 0.322829 0.465511 11.00000 0.09178 0.06314 = 0.04290 -0.00577 -0.01041 -0.00403 AFIX 43 H03H 2 0.441191 0.304646 0.482387 11.00000 -1.20000 AFIX 0 C03I 1 0.393165 0.555301 0.284055 11.00000 0.05741 0.07196 = 0.05796 0.00065 0.00729 -0.00603 AFIX 23 H03E 2 0.391102 0.530100 0.297237 11.00000 -1.20000 H03G 2 0.371009 0.572447 0.281534 11.00000 -1.20000 AFIX 0 C03J 1 0.415344 -0.103154 0.269441 11.00000 0.06218 0.05402 = 0.07876 -0.00479 0.00494 -0.00464 C03L 1 0.502277 0.165601 0.517189 11.00000 0.05755 0.09336 = 0.04239 0.00845 0.00696 -0.00747 C03M 1 0.410432 0.460159 0.184189 11.00000 0.03433 0.07622 = 0.06223 0.00484 0.00209 0.00576 AFIX 23 H03I 2 0.424269 0.464822 0.166940 11.00000 -1.20000 H03J 2 0.428324 0.446675 0.208195 11.00000 -1.20000 AFIX 0 C03N 1 0.384131 0.529971 0.166945 11.00000 0.05489 0.09253 = 0.05650 0.01396 0.00171 0.01463 AFIX 43 H03N 2 0.382497 0.524852 0.141218 11.00000 -1.20000 AFIX 0 C03O 1 0.363727 0.406913 0.185791 11.00000 0.04866 0.07953 = 0.07301 -0.00938 0.01658 -0.00529 C03P 1 0.254069 0.380760 0.171813 11.00000 0.04642 0.11681 = 0.04917 0.00219 -0.00067 -0.00137 AFIX 43 H03P 2 0.254381 0.390986 0.148108 11.00000 -1.20000 AFIX 0 C03Q 1 0.376499 0.432454 0.163373 11.00000 0.03677 0.07860 = 0.06797 -0.00427 0.00745 0.01009 C03R 1 0.648109 0.130836 0.475335 11.00000 0.04425 0.10644 = 0.05627 -0.00362 -0.00346 0.00917 C03S 1 0.304461 0.075421 0.143432 11.00000 0.05999 0.06637 = 0.08717 -0.02287 -0.02294 0.01188 AFIX 43 H03S 2 0.286323 0.095521 0.129785 11.00000 -1.20000 AFIX 0 C03T 1 0.208910 0.361010 0.386988 11.00000 0.06992 0.08143 = 0.06542 0.00740 0.02539 0.01663 C03U 1 0.333103 0.379828 0.165786 11.00000 0.04681 0.07819 = 0.06531 -0.01340 0.01161 -0.00162 C03V 1 0.372014 0.566223 0.175024 11.00000 0.07114 0.09671 = 0.05821 0.02051 0.00825 0.03234 C03W 1 0.376596 0.573818 0.213855 11.00000 0.06688 0.07749 = 0.06428 0.01033 0.01367 0.01723 AFIX 43 H03W 2 0.369674 0.599505 0.220127 11.00000 -1.20000 AFIX 0 C03X 1 0.557761 0.319282 0.476248 11.00000 0.05705 0.06011 = 0.08069 0.00880 -0.00605 -0.00029 C03Y 1 0.372128 0.367911 0.453350 11.00000 0.10692 0.07189 = 0.05538 -0.02033 0.02133 -0.00152 AFIX 43 H03Y 2 0.354846 0.381268 0.462064 11.00000 -1.20000 AFIX 0 C03Z 1 0.536848 0.368929 0.423858 11.00000 0.05380 0.05672 = 0.11052 0.02157 -0.00636 -0.00645 C04A 1 0.191138 0.208391 0.260450 11.00000 0.03531 0.08767 = 0.12658 -0.00658 0.02154 -0.00030 C04B 1 0.327645 0.407582 0.102633 11.00000 0.04030 0.13491 = 0.06562 0.00090 0.00092 -0.00395 C04C 1 0.315872 0.381031 0.124782 11.00000 0.04405 0.10399 = 0.07296 -0.00658 0.00641 -0.00966 AFIX 43 H04C 2 0.295369 0.363067 0.111535 11.00000 -1.20000 AFIX 0 C04D 1 0.565170 0.350015 0.455139 11.00000 0.05317 0.06033 = 0.09709 -0.00212 -0.01153 -0.00633 AFIX 43 H04D 2 0.590954 0.358538 0.462482 11.00000 -1.20000 AFIX 0 C44 1 0.417928 -0.149054 0.269266 11.00000 0.12636 0.04898 = 0.08426 -0.00245 0.01601 0.00792 C04H 1 0.527186 0.149929 0.558629 11.00000 0.06595 0.13012 = 0.06063 0.02056 0.01308 -0.00118 C04I 1 0.583837 -0.055317 0.412612 11.00000 0.06450 0.08782 = 0.07989 0.02027 0.01866 0.02332 C04J 1 0.398248 0.341195 0.478980 11.00000 0.12433 0.07260 = 0.04461 -0.00843 0.01846 0.00687 C04L 1 0.168252 0.167174 0.249035 11.00000 0.03524 0.12548 = 0.19224 0.02613 0.01727 -0.01075 AFIX 137 H04A 2 0.172154 0.154964 0.226931 11.00000 -1.50000 H04B 2 0.140864 0.172276 0.241648 11.00000 -1.50000 H04E 2 0.177621 0.148855 0.271485 11.00000 -1.50000 AFIX 0 C04N 1 0.292896 0.035989 0.139409 11.00000 0.05555 0.06671 = 0.12808 -0.02388 -0.03589 0.00356 C04O 1 0.290003 0.199870 0.503260 11.00000 0.09352 0.13889 = 0.07749 -0.02261 0.05177 -0.02822 AFIX 137 H04F 2 0.310795 0.183507 0.521659 11.00000 -1.50000 H04G 2 0.269785 0.203096 0.513135 11.00000 -1.50000 H04H 2 0.299993 0.226348 0.500548 11.00000 -1.50000 AFIX 0 C04P 1 0.432667 0.617965 0.310630 11.00000 0.08672 0.06576 = 0.10155 0.00479 -0.03167 -0.00024 AFIX 43 H04P 2 0.410286 0.633530 0.297328 11.00000 -1.20000 AFIX 0 C04Q 1 0.623565 -0.040768 0.420949 11.00000 0.05870 0.11637 = 0.12049 0.04339 0.00944 0.03515 AFIX 137 H04I 2 0.626736 -0.037226 0.396261 11.00000 -1.50000 H04J 2 0.642195 -0.060533 0.437229 11.00000 -1.50000 H04K 2 0.627793 -0.015015 0.434818 11.00000 -1.50000 AFIX 0 C04R 1 0.467680 0.062704 0.426628 11.00000 0.10352 0.09707 = 0.06615 0.01635 0.02903 0.00896 AFIX 13 H04R 2 0.455003 0.037416 0.413135 11.00000 -1.20000 AFIX 0 C04S 1 0.260735 0.135810 0.468732 11.00000 0.11771 0.14831 = 0.09665 -0.02256 0.07071 -0.05000 AFIX 137 H04L 2 0.252112 0.120954 0.443990 11.00000 -1.50000 H04M 2 0.239704 0.137564 0.477613 11.00000 -1.50000 H04N 2 0.282496 0.121775 0.488493 11.00000 -1.50000 AFIX 0 C04T 1 0.222747 0.379194 0.428151 11.00000 0.11146 0.11136 = 0.08042 -0.00854 0.04603 -0.00113 AFIX 137 H04O 2 0.245059 0.364156 0.445863 11.00000 -1.50000 H04Q 2 0.202126 0.377681 0.437640 11.00000 -1.50000 H04S 2 0.229901 0.407367 0.427260 11.00000 -1.50000 AFIX 0 C04U 1 0.500195 0.614049 0.349843 11.00000 0.11537 0.06280 = 0.11259 0.00437 -0.05015 -0.02059 AFIX 43 H04U 2 0.524110 0.627041 0.363307 11.00000 -1.20000 AFIX 0 C04X 1 0.172870 0.384793 0.361947 11.00000 0.07617 0.13646 = 0.11611 0.02186 0.04276 0.03851 AFIX 137 H04T 2 0.151846 0.377801 0.369752 11.00000 -1.50000 H04V 2 0.165579 0.378099 0.334282 11.00000 -1.50000 H04W 2 0.178182 0.413657 0.365826 11.00000 -1.50000 AFIX 0 C04Y 1 0.238499 0.202820 0.434649 11.00000 0.06888 0.15608 = 0.10371 -0.00365 0.04592 0.00899 AFIX 137 H04X 2 0.246642 0.230223 0.432009 11.00000 -1.50000 H04Y 2 0.218679 0.203792 0.445273 11.00000 -1.50000 H 2 0.228134 0.189810 0.408921 11.00000 -1.50000 AFIX 0 C04Z 1 0.175341 0.235366 0.224786 11.00000 0.03680 0.09993 = 0.14685 0.01637 0.01237 0.00972 AFIX 137 H04Z 2 0.189072 0.261067 0.230545 11.00000 -1.50000 HA 2 0.147992 0.240133 0.217987 11.00000 -1.50000 HB 2 0.178740 0.222344 0.202757 11.00000 -1.50000 AFIX 0 C05A 1 0.505800 0.151710 0.585789 11.00000 0.12723 0.22095 = 0.05279 0.04544 0.02318 0.00318 AFIX 137 H05A 2 0.501965 0.179845 0.591173 11.00000 -1.50000 H05B 2 0.520876 0.137972 0.610407 11.00000 -1.50000 H05C 2 0.480850 0.138457 0.573200 11.00000 -1.50000 AFIX 0 C05D 1 0.563133 0.175863 0.576333 11.00000 0.11728 0.18732 = 0.06452 0.04112 -0.02547 -0.04944 AFIX 137 H05D 2 0.574487 0.179574 0.557072 11.00000 -1.50000 H05E 2 0.581688 0.162552 0.599633 11.00000 -1.50000 H05F 2 0.556300 0.202114 0.583662 11.00000 -1.50000 AFIX 0 C05E 1 0.509562 0.052437 0.451492 11.00000 0.14015 0.12316 = 0.06247 0.02083 0.01010 0.03740 AFIX 137 H05G 2 0.522018 0.075478 0.468062 11.00000 -1.50000 H05H 2 0.522804 0.046120 0.434323 11.00000 -1.50000 H05I 2 0.510708 0.029132 0.468028 11.00000 -1.50000 AFIX 0 C05G 1 0.537239 0.107287 0.556298 11.00000 0.14946 0.12929 = 0.08189 0.04626 0.01636 0.01340 AFIX 137 H05J 2 0.513734 0.091529 0.543673 11.00000 -1.50000 H05K 2 0.551655 0.096904 0.582738 11.00000 -1.50000 H05L 2 0.552983 0.105200 0.540939 11.00000 -1.50000 AFIX 0 C05H 1 0.353899 0.598069 0.143883 11.00000 0.13379 0.12392 = 0.07246 0.03676 0.02365 0.06527 C05J 1 0.443704 0.079381 0.446291 11.00000 0.13818 0.14387 = 0.09483 0.02687 0.06234 0.00161 AFIX 137 H05M 2 0.442240 0.059900 0.465404 11.00000 -1.50000 H05N 2 0.417859 0.084846 0.426736 11.00000 -1.50000 H05O 2 0.455176 0.104412 0.459720 11.00000 -1.50000 AFIX 0 C4 1 0.613871 0.467920 0.530157 11.00000 0.15029 0.24076 = 0.08119 0.00261 -0.00517 0.02658 AFIX 137 H4A 2 0.591485 0.450968 0.525955 11.00000 -1.50000 H4B 2 0.624934 0.477089 0.557408 11.00000 -1.50000 H4C 2 0.633039 0.452376 0.524585 11.00000 -1.50000 AFIX 0 C7 1 0.546577 0.401237 0.400022 11.00000 0.05309 0.08301 = 0.10999 0.02935 -0.01185 -0.01435 AFIX 23 H7A 2 0.571866 0.394505 0.399783 11.00000 -1.20000 H7B 2 0.527497 0.399352 0.372682 11.00000 -1.20000 AFIX 0 C11 1 0.380697 0.633882 0.152301 11.00000 0.27915 0.11955 = 0.13823 0.06493 0.01390 -0.01682 AFIX 137 H11A 2 0.406537 0.624604 0.156583 11.00000 -1.50000 H11B 2 0.381368 0.647801 0.175771 11.00000 -1.50000 H11C 2 0.371498 0.652378 0.129985 11.00000 -1.50000 AFIX 0 C12 1 0.293082 0.492835 0.192574 11.00000 0.10541 0.20501 = 0.21813 0.02850 -0.02492 0.01901 AFIX 137 H12A 2 0.315785 0.497886 0.186918 11.00000 -1.50000 H12B 2 0.277977 0.517575 0.188464 11.00000 -1.50000 H12C 2 0.277451 0.471776 0.175094 11.00000 -1.50000 AFIX 0 C13 1 0.305540 0.479300 0.234814 11.00000 0.13185 0.16593 = 0.17135 0.00243 0.04799 0.00357 AFIX 13 H13 2 0.317870 0.503547 0.250699 11.00000 -1.20000 AFIX 0 C14 1 0.279390 0.463787 0.252750 11.00000 0.13245 0.20906 = 0.21996 -0.00467 0.05720 0.03374 AFIX 137 H14A 2 0.267680 0.438570 0.239956 11.00000 -1.50000 H14B 2 0.259260 0.483640 0.249354 11.00000 -1.50000 H14C 2 0.294049 0.458958 0.280726 11.00000 -1.50000 AFIX 0 C014 1 0.500000 0.087475 0.250000 10.50000 0.03762 0.04871 = 0.02966 0.00000 0.00159 0.00000 C015 1 0.359456 0.269088 0.345432 11.00000 0.03774 0.05679 = 0.04254 -0.01082 0.00557 -0.00649 C016 1 0.500000 0.042222 0.250000 10.50000 0.03482 0.04207 = 0.03953 0.00000 0.00595 0.00000 C16 1 0.534831 0.474346 0.384999 11.00000 0.06572 0.07400 = 0.09047 0.01950 -0.03538 -0.02577 C017 1 0.558735 0.109006 0.382160 11.00000 0.03701 0.05485 = 0.04105 0.00279 0.00924 -0.00118 C17 1 0.565698 0.452847 0.451362 11.00000 0.13834 0.09138 = 0.09516 0.01453 -0.04891 -0.04103 AFIX 43 H17 2 0.571783 0.432435 0.470741 11.00000 -1.20000 AFIX 0 C018 1 0.496341 0.031424 0.345469 11.00000 0.04258 0.04805 = 0.04121 -0.00271 0.00932 0.00636 C18 1 0.559751 0.522165 0.433732 11.00000 0.16565 0.07899 = 0.09432 0.01035 -0.03993 -0.03752 AFIX 43 H18 2 0.563602 0.549432 0.441968 11.00000 -1.20000 AFIX 0 C19 1 0.499921 0.357263 0.414848 11.00000 0.04724 0.07121 = 0.11073 0.02605 -0.01794 0.00304 C20 1 0.467887 0.637975 0.330881 11.00000 0.10611 0.06935 = 0.10312 0.00025 -0.03027 -0.00505 C020 1 0.500000 0.446920 0.250000 10.50000 0.02955 0.04484 = 0.08890 0.00000 -0.01784 0.00000 C022 1 0.401564 0.508022 0.233378 11.00000 0.03870 0.06764 = 0.04779 0.00421 -0.00282 -0.00232 C22 1 0.314783 0.609260 0.143355 11.00000 0.13767 0.23736 = 0.12129 0.07793 0.04614 0.12331 AFIX 137 H22A 2 0.298273 0.619177 0.117301 11.00000 -1.50000 H22B 2 0.317897 0.630297 0.162816 11.00000 -1.50000 H22C 2 0.303037 0.585499 0.149609 11.00000 -1.50000 AFIX 0 C23 1 0.235929 -0.001474 0.138712 11.00000 0.09177 0.15215 = 0.25110 -0.00077 -0.01911 -0.02626 AFIX 137 H23A 2 0.246163 0.009584 0.165295 11.00000 -1.50000 H23B 2 0.243906 -0.029591 0.139513 11.00000 -1.50000 H23C 2 0.207872 0.000026 0.127710 11.00000 -1.50000 AFIX 0 C024 1 0.318489 0.151280 0.390257 11.00000 0.05359 0.06097 = 0.05534 -0.00476 0.02101 -0.01000 C24 1 0.367905 0.070952 0.317765 11.00000 0.03798 0.06118 = 0.05573 0.00490 0.00988 -0.00227 AFIX 43 H24 2 0.352370 0.048453 0.317409 11.00000 -1.20000 AFIX 0 C025 1 0.355229 0.166229 0.410231 11.00000 0.04851 0.06229 = 0.05235 -0.00062 0.02263 -0.00105 C26 1 0.393266 0.463344 0.351012 11.00000 0.08125 0.14514 = 0.06759 0.04212 0.01478 0.00959 AFIX 43 H26 2 0.389834 0.485726 0.365149 11.00000 -1.20000 AFIX 0 C026 1 0.255409 0.216468 0.254697 11.00000 0.03846 0.06526 = 0.06641 -0.00964 0.00923 0.00289 AFIX 43 H026 2 0.243237 0.234423 0.233528 11.00000 -1.20000 AFIX 0 C027 1 0.542867 0.161883 0.418587 11.00000 0.03604 0.05672 = 0.04445 0.00076 0.00263 -0.00678 C27 1 0.602202 0.502623 0.504158 11.00000 0.13322 0.11811 = 0.13472 -0.00233 0.00206 -0.01360 C28 1 0.186379 0.408766 0.149060 11.00000 0.05927 0.16739 = 0.08399 0.02767 0.00984 0.01964 C028 1 0.422110 0.329427 0.427880 11.00000 0.05290 0.05346 = 0.04720 -0.00766 -0.00593 -0.00607 C029 1 0.398731 0.500501 0.195270 11.00000 0.03502 0.08510 = 0.05460 0.00568 -0.00056 0.00080 C29 1 0.574278 0.526614 0.516850 11.00000 0.16209 0.28026 = 0.05683 0.01031 0.01895 0.05110 AFIX 137 H29A 2 0.563445 0.548999 0.498683 11.00000 -1.50000 H29B 2 0.588108 0.537155 0.543340 11.00000 -1.50000 H29C 2 0.553552 0.508920 0.516584 11.00000 -1.50000 AFIX 0 C3 1 0.255789 0.236536 0.095913 11.00000 0.16133 0.15405 = 0.06770 0.01776 -0.00685 0.06995 C030 1 0.238491 0.365508 0.368600 11.00000 0.06618 0.07085 = 0.05784 0.00462 0.01794 0.01397 C031 1 0.230357 0.349883 0.331771 11.00000 0.05304 0.07529 = 0.06154 0.00841 0.01252 0.00198 AFIX 43 H031 2 0.206427 0.336847 0.318509 11.00000 -1.20000 AFIX 0 C21 1 0.415957 -0.166001 0.231855 11.00000 0.28268 0.08800 = 0.13912 -0.00751 0.04458 0.04346 AFIX 137 H21A 2 0.389154 -0.167105 0.213177 11.00000 -1.50000 H21B 2 0.426781 -0.193187 0.236266 11.00000 -1.50000 H21C 2 0.430627 -0.148961 0.221287 11.00000 -1.50000 AFIX 0 C63 1 0.458591 -0.161222 0.294569 11.00000 0.20629 0.08782 = 0.15149 -0.01605 -0.02753 0.04843 AFIX 137 H63A 2 0.471520 -0.139066 0.312226 11.00000 -1.50000 H63B 2 0.472373 -0.167504 0.277898 11.00000 -1.50000 H63C 2 0.458247 -0.184984 0.309992 11.00000 -1.50000 AFIX 0 C032 1 0.607376 0.133311 0.443831 11.00000 0.03820 0.07318 = 0.05675 -0.00101 0.00018 0.00012 C033 1 0.339890 0.189708 0.462024 11.00000 0.06526 0.07998 = 0.05801 -0.01360 0.02973 -0.00616 AFIX 43 H033 2 0.347287 0.202735 0.486648 11.00000 -1.20000 AFIX 0 C034 1 0.403192 0.211251 0.461740 11.00000 0.05042 0.08222 = 0.05686 -0.01631 0.01740 -0.00323 AFIX 23 H03K 2 0.399628 0.234227 0.443723 11.00000 -1.20000 H03L 2 0.405086 0.222677 0.487004 11.00000 -1.20000 AFIX 0 C34 1 0.540683 0.514389 0.396101 11.00000 0.09116 0.07456 = 0.08485 0.01613 -0.04400 -0.02876 C035 1 0.400852 -0.081047 0.234333 11.00000 0.06219 0.05101 = 0.06608 -0.00775 -0.00067 -0.00031 AFIX 43 H035 2 0.392755 -0.095079 0.210160 11.00000 -1.20000 AFIX 0 C036 1 0.519248 0.305869 0.462678 11.00000 0.06071 0.05417 = 0.06703 0.00092 -0.00376 -0.00481 AFIX 43 H036 2 0.513054 0.283967 0.475490 11.00000 -1.20000 AFIX 0 C037 1 0.369639 0.376302 0.416165 11.00000 0.06902 0.05518 = 0.04410 -0.01464 0.00685 -0.00337 C038 1 0.464407 0.177916 0.506613 11.00000 0.06548 0.09191 = 0.04088 -0.00600 0.01353 -0.01553 AFIX 43 H038 2 0.453272 0.176046 0.525342 11.00000 -1.20000 AFIX 0 C039 1 0.552679 -0.024453 0.387419 11.00000 0.04987 0.07079 = 0.05486 0.00756 0.01045 0.01515 C040 1 0.499280 0.572313 0.350094 11.00000 0.07104 0.06892 = 0.06943 0.00814 -0.02543 -0.01715 C5 1 0.402659 0.333661 0.520948 11.00000 0.21932 0.11687 = 0.07731 0.00184 0.05354 0.02840 C41 1 0.574510 0.491970 0.461961 11.00000 0.15201 0.09912 = 0.09472 -0.00109 -0.03212 -0.03109 C041 1 0.320772 0.350159 0.188653 11.00000 0.04627 0.08362 = 0.06174 -0.01800 0.01248 -0.00698 AFIX 23 H04 2 0.342886 0.345133 0.213658 11.00000 -1.20000 HC 2 0.314938 0.324519 0.173944 11.00000 -1.20000 AFIX 0 C042 1 0.222053 0.386041 0.178959 11.00000 0.04475 0.15432 = 0.05802 0.01346 0.00122 0.00366 C043 1 0.358564 0.432913 0.123099 11.00000 0.03948 0.11064 = 0.06815 0.00301 -0.00293 -0.00462 AFIX 43 H043 2 0.367467 0.450987 0.108785 11.00000 -1.20000 AFIX 0 C43 1 0.448720 0.697573 0.350046 11.00000 0.22253 0.14484 = 0.22724 -0.03360 0.08504 -0.03469 AFIX 3 H43A 2 0.424120 0.683353 0.339836 11.00000 -1.50000 H43B 2 0.444210 0.726583 0.346216 11.00000 -1.50000 H43C 2 0.462160 0.691863 0.378036 11.00000 -1.50000 AFIX 0 C044 1 0.221276 0.370130 0.213897 11.00000 0.04536 0.10938 = 0.05305 0.00326 0.00466 -0.00053 AFIX 43 H044 2 0.198666 0.373016 0.218744 11.00000 -1.20000 AFIX 0 C45 1 0.508455 0.700081 0.343774 11.00000 0.16730 0.07011 = 0.21319 0.01341 -0.01526 -0.04123 AFIX 137 H45A 2 0.518703 0.697239 0.372306 11.00000 -1.50000 H45B 2 0.507030 0.728650 0.336906 11.00000 -1.50000 H45C 2 0.525334 0.686193 0.333602 11.00000 -1.50000 AFIX 0 C46 1 0.224628 0.059101 0.097286 11.00000 0.09874 0.10062 = 0.21563 -0.01512 -0.05403 0.01533 AFIX 137 H46A 2 0.234183 0.076422 0.081826 11.00000 -1.50000 H46B 2 0.223591 0.074415 0.119339 11.00000 -1.50000 H46C 2 0.198877 0.049497 0.080767 11.00000 -1.50000 AFIX 0 C046 1 0.273190 0.178638 0.462579 11.00000 0.08197 0.11337 = 0.07083 -0.02344 0.04896 -0.02290 C047 1 0.534661 0.548004 0.365806 11.00000 0.08248 0.06137 = 0.09940 0.01981 -0.04614 -0.02597 AFIX 23 H1 2 0.556223 0.567078 0.377453 11.00000 -1.20000 HD 2 0.537716 0.535525 0.343064 11.00000 -1.20000 AFIX 0 C48 1 0.250511 -0.003606 0.084435 11.00000 0.14055 0.14120 = 0.20469 -0.06724 -0.07331 0.02595 AFIX 137 H48A 2 0.224063 -0.006516 0.065239 11.00000 -1.50000 H48B 2 0.260094 -0.029753 0.096467 11.00000 -1.50000 H48C 2 0.266655 0.006293 0.071316 11.00000 -1.50000 AFIX 0 C049 1 0.320832 0.007243 0.158491 11.00000 0.07025 0.04989 = 0.10076 -0.01721 -0.02782 -0.00015 AFIX 43 H049 2 0.313669 -0.020295 0.154770 11.00000 -1.20000 AFIX 0 C49 1 0.452224 0.697780 0.283229 11.00000 0.15325 0.12447 = 0.20866 0.06127 -0.00050 -0.00407 AFIX 137 H49A 2 0.460142 0.680258 0.266608 11.00000 -1.50000 H49B 2 0.459310 0.725614 0.280588 11.00000 -1.50000 H49C 2 0.424387 0.695965 0.275140 11.00000 -1.50000 AFIX 0 C50 1 0.473243 0.683863 0.328030 11.00000 0.12799 0.09456 = 0.16542 0.01376 0.00188 -0.00186 C050 1 0.577333 -0.094448 0.388895 11.00000 0.08889 0.07543 = 0.16160 0.01390 0.04065 0.02891 AFIX 137 H05P 2 0.550619 -0.103030 0.380860 11.00000 -1.50000 H05Q 2 0.594406 -0.115418 0.405078 11.00000 -1.50000 H05R 2 0.582826 -0.089850 0.365624 11.00000 -1.50000 AFIX 0 C051 1 0.198938 0.317524 0.388197 11.00000 0.13586 0.09553 = 0.13638 -0.00119 0.08609 -0.00790 AFIX 137 H05S 2 0.185226 0.307595 0.361449 11.00000 -1.50000 H05T 2 0.182587 0.314669 0.402841 11.00000 -1.50000 H05U 2 0.222489 0.301907 0.401090 11.00000 -1.50000 AFIX 0 C51 1 0.251518 0.023163 0.112772 11.00000 0.09582 0.09895 = 0.16523 -0.02449 -0.03579 0.00436 C53 1 0.307084 0.408734 0.057970 11.00000 0.05900 0.15398 = 0.07305 0.01654 -0.00951 -0.01412 C053 1 0.588926 0.299664 0.511675 11.00000 0.06911 0.10149 = 0.10228 0.02165 -0.02779 -0.01194 C54 1 0.547963 0.443229 0.412455 11.00000 0.07697 0.07563 = 0.09022 0.01624 -0.03533 -0.02921 C055 1 0.578766 -0.062233 0.450531 11.00000 0.09187 0.17177 = 0.08589 0.06095 0.02654 0.05742 AFIX 137 H05V 2 0.586947 -0.038210 0.467016 11.00000 -1.50000 H05W 2 0.594357 -0.085261 0.464336 11.00000 -1.50000 H05X 2 0.551716 -0.067698 0.444760 11.00000 -1.50000 AFIX 0 C057 1 0.347620 0.585000 0.103701 11.00000 0.10070 0.17204 = 0.07307 0.05426 0.01559 0.02783 AFIX 137 H05Y 2 0.328298 0.563621 0.095352 11.00000 -1.50000 HE 2 0.371741 0.574872 0.103443 11.00000 -1.50000 HF 2 0.338672 0.607870 0.085756 11.00000 -1.50000 AFIX 0 C059 1 0.184828 0.227066 0.293785 11.00000 0.05697 0.14872 = 0.14986 -0.00795 0.04937 0.02185 AFIX 137 H05Z 2 0.192411 0.208090 0.315700 11.00000 -1.50000 HG 2 0.157642 0.233823 0.285566 11.00000 -1.50000 HH 2 0.200277 0.251571 0.302023 11.00000 -1.50000 AFIX 0 C58 1 0.638550 0.521343 0.507874 11.00000 0.12536 0.15131 = 0.16109 -0.04236 -0.03823 0.01205 AFIX 137 H58A 2 0.653994 0.501766 0.500794 11.00000 -1.50000 H58B 2 0.652652 0.530135 0.534956 11.00000 -1.50000 H58C 2 0.633227 0.544603 0.490350 11.00000 -1.50000 AFIX 0 C70 1 0.427898 -0.081966 0.303814 11.00000 0.05292 0.05123 = 0.06074 0.00487 0.01076 0.00047 AFIX 43 H70 2 0.438428 -0.096504 0.327704 11.00000 -1.20000 AFIX 0 C71 1 0.327694 0.162905 0.167000 11.00000 0.05258 0.05557 = 0.04289 -0.00080 0.00611 -0.00695 C72 1 0.341636 0.087019 0.166677 11.00000 0.05279 0.06089 = 0.04077 -0.00908 0.00256 0.00231 C73 1 0.286889 0.230374 0.170589 11.00000 0.04734 0.05938 = 0.05142 -0.00127 -0.00036 0.00452 AFIX 43 H73 2 0.273552 0.254093 0.171965 11.00000 -1.20000 AFIX 0 C74 1 0.315631 0.229383 0.244567 11.00000 0.04049 0.05140 = 0.05125 -0.00271 0.00537 0.00087 AFIX 23 H74A 2 0.343464 0.228766 0.261006 11.00000 -1.20000 H74B 2 0.307638 0.257932 0.240733 11.00000 -1.20000 AFIX 0 C75 1 0.443336 -0.017736 0.343901 11.00000 0.05132 0.05099 = 0.05049 0.00172 0.01791 0.00157 AFIX 23 H75A 2 0.441588 -0.034828 0.364908 11.00000 -1.20000 H75B 2 0.428050 0.006834 0.342192 11.00000 -1.20000 AFIX 0 C76 1 0.485000 -0.005789 0.355082 11.00000 0.04691 0.05983 = 0.04034 0.00076 0.01164 0.00349 C77 1 0.534772 0.040474 0.356020 11.00000 0.03789 0.05705 = 0.03979 -0.00415 0.00941 0.00506 C78 1 0.547543 0.081411 0.347246 11.00000 0.03774 0.06592 = 0.04847 0.00357 0.00805 0.00667 AFIX 23 H78A 2 0.569671 0.077885 0.339843 11.00000 -1.20000 H78B 2 0.526405 0.093778 0.324805 11.00000 -1.20000 AFIX 0 C79 1 0.595699 0.108483 0.410811 11.00000 0.04057 0.07029 = 0.05516 0.00287 0.01029 0.00316 AFIX 43 H79 2 0.613838 0.090529 0.407898 11.00000 -1.20000 AFIX 0 C80 1 0.532120 0.136004 0.386678 11.00000 0.03279 0.05764 = 0.04778 0.00540 0.00564 -0.00357 C81 1 0.515475 0.192202 0.422469 11.00000 0.03916 0.06104 = 0.04388 -0.00370 0.00760 -0.00194 AFIX 23 H81A 2 0.494518 0.195715 0.396329 11.00000 -1.20000 H81B 2 0.529163 0.218209 0.429643 11.00000 -1.20000 AFIX 0 C82 1 0.394177 0.356239 0.403248 11.00000 0.04746 0.05894 = 0.04429 -0.00773 -0.00495 -0.00546 PART 1 O1 4 0.451531 0.347404 0.324746 11.00000 0.06384 0.09620 = 0.12580 0.00687 0.01492 -0.00404 AFIX 7 H1A 2 0.442532 0.323547 0.327920 11.00000 -1.50000 H1B 2 0.476771 0.344872 0.337804 11.00000 -1.50000 AFIX 0 O2 4 0.471205 0.381736 0.391838 61.00000 0.05703 0.06028 = 0.06979 0.01322 -0.01321 -0.00554 C32 1 0.619026 0.278376 0.492196 51.00000 0.09663 0.09574 = 0.10702 0.02896 0.00156 0.02883 AFIX 137 H32A 2 0.644103 0.273095 0.513237 51.00000 -1.50000 H32B 2 0.622106 0.296905 0.473176 51.00000 -1.50000 H32C 2 0.607921 0.253066 0.479140 51.00000 -1.50000 AFIX 0 C39 1 0.576784 0.264239 0.527460 51.00000 0.07651 0.09978 = 0.08974 0.03405 -0.01847 -0.00305 AFIX 137 H39A 2 0.574576 0.241043 0.510466 51.00000 -1.50000 H39B 2 0.551878 0.269575 0.528596 51.00000 -1.50000 H39C 2 0.595804 0.258485 0.553841 51.00000 -1.50000 AFIX 0 C65 1 0.611140 0.331697 0.540600 51.00000 0.10390 0.11888 = 0.08487 -0.00668 -0.00190 0.01247 AFIX 137 H65A 2 0.632777 0.319299 0.561977 51.00000 -1.50000 H65B 2 0.594276 0.344901 0.551220 51.00000 -1.50000 H65C 2 0.620764 0.351651 0.527350 51.00000 -1.50000 AFIX 0 C8 1 0.335290 0.403950 0.039434 41.00000 0.08427 0.15459 = 0.08215 -0.00977 0.01459 -0.00160 AFIX 137 H8A 2 0.343310 0.375768 0.041135 41.00000 -1.50000 H8B 2 0.357722 0.420919 0.053128 41.00000 -1.50000 H8C 2 0.323324 0.412028 0.011889 41.00000 -1.50000 AFIX 0 C9 1 0.276958 0.377645 0.041437 41.00000 0.08157 0.14440 = 0.06949 0.00022 -0.00401 -0.02530 AFIX 137 H9A 2 0.260703 0.384482 0.014271 41.00000 -1.50000 H9B 2 0.261252 0.376481 0.056890 41.00000 -1.50000 H9C 2 0.289014 0.351430 0.042225 41.00000 -1.50000 AFIX 0 C10 1 0.284028 0.443860 0.045584 41.00000 0.12307 0.16074 = 0.10229 0.01735 0.01385 0.02899 AFIX 137 H10A 2 0.300436 0.467122 0.047264 41.00000 -1.50000 H10B 2 0.270111 0.448231 0.062491 41.00000 -1.50000 H10C 2 0.265658 0.440417 0.018467 41.00000 -1.50000 AFIX 0 C64 1 0.400672 -0.167592 0.296239 21.00000 0.15935 0.06585 = 0.13142 0.01012 0.03795 -0.01060 AFIX 137 H64A 2 0.416991 -0.161255 0.323514 21.00000 -1.50000 H64B 2 0.399011 -0.196826 0.292698 21.00000 -1.50000 H64C 2 0.374959 -0.156574 0.289786 21.00000 -1.50000 AFIX 0 C55 1 0.655484 0.157867 0.509488 31.00000 0.05492 0.12604 = 0.07699 -0.02758 -0.02553 0.01511 AFIX 137 H55A 2 0.682196 0.154962 0.528031 31.00000 -1.50000 H55B 2 0.638371 0.150619 0.522417 31.00000 -1.50000 H55C 2 0.650735 0.185800 0.500476 31.00000 -1.50000 AFIX 0 C56 1 0.676646 0.138873 0.456545 31.00000 0.04366 0.16662 = 0.08832 0.01404 0.00133 -0.00905 AFIX 137 H56A 2 0.670030 0.122288 0.433008 31.00000 -1.50000 H56B 2 0.702588 0.132144 0.475168 31.00000 -1.50000 H56C 2 0.675613 0.167340 0.449414 31.00000 -1.50000 AFIX 0 C57 1 0.654306 0.086896 0.492698 31.00000 0.08269 0.10702 = 0.09138 0.03175 -0.01760 0.01362 AFIX 137 H57A 2 0.676582 0.086541 0.517753 31.00000 -1.50000 H57B 2 0.658723 0.068466 0.474364 31.00000 -1.50000 H57C 2 0.631461 0.078386 0.496762 31.00000 -1.50000 AFIX 0 PART 2 O1A 4 0.470269 0.363766 0.368568 -61.00000 0.03618 0.04559 = 0.04527 0.00223 -0.01033 0.00045 C61 1 0.622824 0.327134 0.530482 -51.00000 0.06048 0.12409 = 0.07073 -0.01113 -0.01536 -0.00679 AFIX 137 H61A 2 0.643933 0.318269 0.523556 -51.00000 -1.50000 H61B 2 0.631046 0.326327 0.558976 -51.00000 -1.50000 H61C 2 0.615549 0.354677 0.521148 -51.00000 -1.50000 AFIX 0 C1A 1 0.328063 0.439409 0.039561 -41.00000 0.12845 0.18735 = 0.06750 0.01647 -0.00914 -0.02435 AFIX 137 H1AA 2 0.354679 0.430884 0.046717 -41.00000 -1.50000 H1AB 2 0.327668 0.466504 0.049735 -41.00000 -1.50000 H1AC 2 0.314646 0.439561 0.010998 -41.00000 -1.50000 AFIX 0 C31 1 0.593426 0.259186 0.509200 -51.00000 0.10195 0.09774 = 0.08846 0.01151 0.01108 0.03220 AFIX 137 H31A 2 0.616708 0.250419 0.531103 -51.00000 -1.50000 H31B 2 0.595627 0.252907 0.484447 -51.00000 -1.50000 H31C 2 0.571174 0.245172 0.510273 -51.00000 -1.50000 AFIX 0 C3A 1 0.307413 0.367231 0.040366 -41.00000 0.17954 0.17386 = 0.11375 -0.00916 0.05511 -0.00888 AFIX 137 H3AA 2 0.296858 0.369273 0.011761 -41.00000 -1.50000 H3AB 2 0.291782 0.348611 0.048246 -41.00000 -1.50000 H3AC 2 0.333808 0.357233 0.049817 -41.00000 -1.50000 AFIX 0 C35 1 0.569601 0.301324 0.548158 -51.00000 0.12458 0.16622 = 0.09074 0.02501 0.02737 0.01777 AFIX 137 H35A 2 0.543510 0.290399 0.537418 -51.00000 -1.50000 H35B 2 0.568992 0.329231 0.556329 -51.00000 -1.50000 H35C 2 0.585676 0.285254 0.570788 -51.00000 -1.50000 AFIX 0 C6A 1 0.264917 0.420971 0.049071 -41.00000 0.09959 0.18317 = 0.13516 0.02921 0.00197 -0.02424 AFIX 137 H6AA 2 0.256260 0.440620 0.027705 -41.00000 -1.50000 H6AB 2 0.263454 0.432894 0.072518 -41.00000 -1.50000 H6AC 2 0.248482 0.397105 0.041384 -41.00000 -1.50000 AFIX 0 C15 1 0.673503 0.102256 0.461497 -31.00000 0.06014 0.10718 = 0.09830 -0.02317 -0.01273 0.02438 AFIX 137 H15A 2 0.678208 0.115121 0.440126 -31.00000 -1.50000 H15B 2 0.660045 0.076734 0.452323 -31.00000 -1.50000 H15C 2 0.698016 0.097177 0.483454 -31.00000 -1.50000 AFIX 0 C25 1 0.648172 0.124356 0.514207 -31.00000 0.10228 0.15868 = 0.12798 0.01019 0.00525 0.00782 AFIX 137 H25A 2 0.672612 0.112285 0.531327 -31.00000 -1.50000 H25B 2 0.627099 0.106277 0.512176 -31.00000 -1.50000 H25C 2 0.644847 0.150159 0.525180 -31.00000 -1.50000 AFIX 0 C36A 1 0.197944 0.448752 0.140194 71.00000 0.14141 0.17641 = 0.18542 0.05473 0.04651 0.06128 AFIX 3 H36A 2 0.224654 0.447502 0.142924 71.00000 -1.50000 H36B 2 0.195264 0.469822 0.157334 71.00000 -1.50000 H36C 2 0.181294 0.454882 0.112964 71.00000 -1.50000 AFIX 0 C37A 1 0.167758 0.372853 0.115041 71.00000 0.08361 0.18498 = 0.10661 -0.00316 -0.02051 0.02257 AFIX 3 H37A 2 0.161218 0.349153 0.126791 71.00000 -1.50000 H37B 2 0.186388 0.365323 0.104071 71.00000 -1.50000 H37C 2 0.144538 0.383383 0.094201 71.00000 -1.50000 AFIX 0 C38A 1 0.157834 0.419030 0.165232 71.00000 0.08478 0.13566 = 0.11483 0.03587 0.02337 0.05903 AFIX 3 H38A 2 0.135014 0.430360 0.144472 71.00000 -1.50000 H38B 2 0.168294 0.438510 0.186612 71.00000 -1.50000 H38C 2 0.150864 0.394280 0.175122 71.00000 -1.50000 AFIX 0 C47 1 0.370489 -0.164004 0.253668 -21.00000 0.13656 0.06711 = 0.12385 -0.00724 0.02939 -0.03437 AFIX 3 H47A 2 0.359149 -0.165564 0.225028 -21.00000 -1.50000 H47B 2 0.356649 -0.143994 0.262368 -21.00000 -1.50000 H47C 2 0.368709 -0.190315 0.264668 -21.00000 -1.50000 AFIX 0 C42 1 0.666940 0.173237 0.475030 -31.00000 0.05794 0.12476 = 0.10373 -0.02659 0.00228 -0.01086 AFIX 137 H42A 2 0.660356 0.192002 0.491705 -31.00000 -1.50000 H42B 2 0.657257 0.183633 0.448207 -31.00000 -1.50000 H42C 2 0.694860 0.170316 0.484990 -31.00000 -1.50000 AFIX 0 PART 3 C36B 1 0.193898 0.425646 0.114333 -71.00000 0.08880 0.14800 = 0.08209 0.04282 0.01529 0.04660 AFIX 137 H36D 2 0.202691 0.403956 0.102093 -71.00000 -1.50000 H36E 2 0.213626 0.446569 0.123643 -71.00000 -1.50000 H36F 2 0.170172 0.437182 0.095111 -71.00000 -1.50000 AFIX 0 C37B 1 0.151062 0.389539 0.144389 -71.00000 0.06668 0.19208 = 0.18504 0.03803 -0.00966 0.01105 AFIX 3 H37D 2 0.139272 0.391269 0.163489 -71.00000 -1.50000 H37E 2 0.158152 0.361609 0.142279 -71.00000 -1.50000 H37F 2 0.132762 0.398869 0.118819 -71.00000 -1.50000 AFIX 0 C38B 1 0.178819 0.450020 0.171500 -71.00000 0.12992 0.17007 = 0.13643 0.05051 0.01239 0.05350 AFIX 137 H38D 2 0.155490 0.463692 0.153938 -71.00000 -1.50000 H38E 2 0.200732 0.468282 0.178093 -71.00000 -1.50000 H38F 2 0.175849 0.442020 0.195487 -71.00000 -1.50000 AFIX 0 PART 0 C30 1 0.413195 0.294107 0.536378 11.00000 0.28737 0.10127 = 0.07988 0.00153 0.08227 0.01874 AFIX 137 H30A 2 0.390329 0.277008 0.527851 11.00000 -1.50000 H30B 2 0.424751 0.295307 0.565030 11.00000 -1.50000 H30C 2 0.431737 0.282858 0.526842 11.00000 -1.50000 AFIX 0 PART 1 C33 1 0.391835 0.365283 0.539024 81.00000 0.23702 0.09984 = 0.06561 -0.00361 0.08868 0.03221 AFIX 137 H33A 2 0.391292 0.390370 0.525008 81.00000 -1.50000 H33B 2 0.410322 0.367754 0.566208 81.00000 -1.50000 H33C 2 0.366288 0.359931 0.538548 81.00000 -1.50000 AFIX 0 PART 0 C6 1 0.451623 0.356386 0.548003 11.00000 0.35963 0.17508 = 0.08970 -0.03049 -0.00749 -0.03169 AFIX 3 H6A 2 0.471113 0.337576 0.547143 11.00000 -1.50000 H6B 2 0.454783 0.360216 0.575243 11.00000 -1.50000 H6C 2 0.454453 0.382196 0.536853 11.00000 -1.50000 AFIX 0 C59 1 0.236562 0.207910 0.064593 11.00000 0.16147 0.15512 = 0.06821 0.01508 -0.01201 0.06910 AFIX 137 H59A 2 0.255642 0.194097 0.057441 11.00000 -1.50000 H59B 2 0.218437 0.222238 0.041743 11.00000 -1.50000 H59C 2 0.222678 0.188145 0.073535 11.00000 -1.50000 AFIX 0 C38 1 0.231807 0.268018 0.101227 11.00000 0.16307 0.15597 = 0.07139 0.01669 -0.00702 0.07478 AFIX 137 H38G 2 0.215129 0.256582 0.113041 11.00000 -1.50000 H38H 2 0.216050 0.279827 0.075777 11.00000 -1.50000 H38I 2 0.248058 0.288890 0.118449 11.00000 -1.50000 AFIX 0 C40 1 0.282961 0.258575 0.078812 11.00000 0.16650 0.15878 = 0.07355 0.02073 -0.00499 0.06527 AFIX 137 H40A 2 0.305674 0.268928 0.100434 11.00000 -1.50000 H40B 2 0.269058 0.280930 0.062036 11.00000 -1.50000 H40C 2 0.290895 0.239447 0.063426 11.00000 -1.50000 AFIX 0 PART 2 C33A 1 0.349764 0.322770 0.513866 -81.00000 0.11054 0.15873 = 0.09597 0.02361 0.03586 -0.05487 AFIX 3 H33D 2 0.333864 0.346960 0.505276 -81.00000 -1.50000 H33E 2 0.349564 0.313450 0.538766 -81.00000 -1.50000 H33F 2 0.339494 0.301630 0.494086 -81.00000 -1.50000 AFIX 0 PART 0 C36 1 0.309498 0.279631 0.406509 11.00000 0.18506 0.12751 = 0.15651 0.03857 0.10931 0.05735 AFIX 3 H36G 2 0.285418 0.268121 0.387909 11.00000 -1.50000 H36H 2 0.329998 0.259611 0.412719 11.00000 -1.50000 H36I 2 0.316098 0.303371 0.394859 11.00000 -1.50000 AFIX 0 N38 3 0.300414 0.301706 0.471851 11.00000 0.30354 0.30739 = 0.24879 -0.00240 0.18945 0.05179 C37 1 0.304306 0.291529 0.442328 11.00000 0.16589 0.19105 = 0.19124 0.01037 0.08473 0.02175 PART -1 C1 1 0.511478 -0.063238 0.275068 10.50000 0.11670 0.09768 = 0.20003 0.02356 0.10350 0.03379 AFIX 137 H1C 2 0.503653 -0.066400 0.246771 10.50000 -1.50000 H1D 2 0.533831 -0.045448 0.285407 10.50000 -1.50000 H1E 2 0.490320 -0.051529 0.280314 10.50000 -1.50000 AFIX 0 C2 1 0.521884 -0.104573 0.295019 10.50000 0.23187 0.22549 = 0.23811 0.01063 0.10028 0.00535 N3 3 0.522784 -0.133408 0.317128 10.50000 0.30889 0.29353 = 0.30585 0.00432 0.09563 0.02794 PART 0 AFIX 6 O4 4 0.483987 0.207934 0.315038 11.00000 0.07159 0.09994 = 0.08912 0.01951 0.01974 -0.00159 H4D 2 0.490047 0.188807 0.302560 11.00000 -1.50000 H4E 2 0.487284 0.197366 0.337527 11.00000 -1.50000 AFIX 6 O6 4 0.426007 0.333456 0.247311 11.00000 0.11120 0.15860 = 0.16619 0.01277 0.03182 0.02142 H6D 2 0.449460 0.325695 0.260680 11.00000 -1.50000 H6E 2 0.426486 0.359304 0.251083 11.00000 -1.50000 AFIX 6 O3 4 0.498572 0.284576 0.351065 11.00000 0.19555 0.12607 = 0.25658 -0.01448 0.01180 0.02423 H3A 2 0.489071 0.261268 0.341436 11.00000 -1.50000 H3B 2 0.523150 0.280487 0.362295 11.00000 -1.50000 AFIX 6 O5 4 0.395376 0.254002 0.222024 11.00000 0.16883 0.20833 = 0.24857 0.09734 0.01898 -0.03375 H5A 2 0.383690 0.253621 0.196645 11.00000 -1.50000 H5B 2 0.404327 0.278342 0.227460 11.00000 -1.50000 AFIX 0 HKLF 4 REM 1_a.res in C2/c REM wR2 = 0.2941, GooF = S = 1.056, Restrained GooF = 1.095 for all data REM R1 = 0.0920 for 25647 Fo > 4sig(Fo) and 0.1283 for all 40988 data REM 2396 parameters refined using 559 restraints END WGHT 0.1698 40.9691 REM Highest difference peak 1.585, deepest hole -0.875, 1-sigma level 0.083 Q1 1 0.4571 0.4292 0.3974 11.00000 0.05 1.58 Q2 1 0.5501 0.4984 0.4717 11.00000 0.05 1.12 Q3 1 0.3587 0.4583 0.2766 11.00000 0.05 1.11 Q4 1 0.4273 0.3789 0.2513 11.00000 0.05 1.09 Q5 1 0.4041 0.4131 0.2671 11.00000 0.05 1.04 Q6 1 0.3971 0.5078 0.3697 11.00000 0.05 0.97 Q7 1 0.5532 0.5526 0.5218 11.00000 0.05 0.89 Q8 1 0.3576 0.4199 0.2132 11.00000 0.05 0.83 Q9 1 0.5469 0.4608 0.4603 11.00000 0.05 0.73 Q10 1 0.4341 -0.1692 0.3076 11.00000 0.05 0.73 Q11 1 0.5574 0.4838 0.5309 11.00000 0.05 0.72 Q12 1 0.2099 0.2356 0.1012 11.00000 0.05 0.71 Q13 1 0.5380 0.5297 0.4443 11.00000 0.05 0.65 Q14 1 0.2732 0.2570 0.3607 11.00000 0.05 0.65 Q15 1 0.6104 0.5119 0.5385 11.00000 0.05 0.61 Q16 1 0.4236 0.7042 0.3167 11.00000 0.05 0.59 Q17 1 0.4803 0.3017 0.3123 11.00000 0.05 0.58 Q18 1 0.4152 0.3604 0.5464 11.00000 0.05 0.56 Q19 1 0.2972 0.5009 0.1589 11.00000 0.05 0.56 Q20 1 0.3629 0.1269 0.2834 11.00000 0.05 0.55 Q21 1 0.4538 0.6722 0.2390 11.00000 0.05 0.54 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7 1 -1.0283 0.2043 37 7 2 -6.8715 -0.0163 37 7 3 10.1129 -0.3906 37 7 4 -8.1080 0.2007 37 7 5 -8.9927 0.6551 37 7 6 3.0843 0.5354 37 7 7 -7.2241 -0.7050 37 7 8 -1.6276 -0.0085 37 7 9 -6.1407 1.0691 37 9 0 -3.7144 -0.3541 37 9 1 9.3516 -0.0211 37 9 2 4.2405 0.0428 37 9 3 1.9226 -0.3219 37 9 4 -4.5282 0.3884 37 9 5 -3.7970 -0.2845 37 9 6 -6.3112 -0.1989 37 9 7 -9.6787 -0.0127 37 9 8 -1.5891 2.0191 37 9 9 -6.1222 0.7894 37 11 0 4.2037 -0.0660 37 11 1 4.7831 0.1711 37 11 2 -8.4097 0.1705 37 11 3 -8.8684 -0.3960 37 11 4 -11.1193 0.9252 37 11 5 0.2825 0.1642 37 11 6 -4.3786 -0.1569 37 11 7 1.6341 0.4396 37 11 8 3.1301 0.6137 37 13 0 5.5323 0.4617 37 13 1 -5.0422 0.0666 37 13 2 -32.4804 -0.5452 37 13 3 -7.1406 0.4603 37 13 4 -0.0932 0.0432 37 13 5 4.2414 -0.7473 37 13 6 3.1273 1.2454 37 15 0 -12.8468 -0.0163 37 15 1 -8.1660 0.0899 37 15 2 1.9212 0.3596 37 15 3 2.5176 0.1639 37 15 4 -4.7499 0.1292 37 15 5 5.7919 0.1423 37 17 0 -6.6861 0.2552 37 17 1 6.9302 -0.5175 37 17 2 -9.4098 -0.1329 37 17 3 5.9070 -0.0768 37 19 0 8.7341 0.3990 37 19 1 -9.5679 -0.5286 38 0 0 0.8072 -1.7590 38 0 2 -14.1187 -2.5159 38 0 4 -33.5948 3.7455 38 0 6 14.8650 -1.2843 38 0 8 28.6085 -1.4768 38 2 0 9.9771 -0.6270 38 2 1 -1.3990 0.0931 38 2 2 -15.2013 -1.5066 38 2 3 5.8834 0.8818 38 2 4 -9.3702 0.9082 38 2 5 25.2428 -0.5894 38 2 6 9.4463 -0.2634 38 2 7 5.6285 0.2378 38 2 8 -0.0674 1.0290 38 2 9 2.5693 -0.1599 38 4 0 19.5139 0.2731 38 4 1 -6.0027 -0.1881 38 4 2 -3.4220 -0.8813 38 4 3 12.0894 0.4366 38 4 4 -2.4981 1.1714 38 4 5 28.0406 -0.1026 38 4 6 -11.4565 -0.1173 38 4 7 8.4944 -0.5574 38 4 8 1.0640 -0.1948 38 6 0 -0.1022 0.3832 38 6 1 1.8368 -0.0910 38 6 2 9.5998 0.1687 38 6 3 8.7124 -0.3347 38 6 4 10.7862 0.7938 38 6 5 7.6084 -0.5283 38 6 6 0.0179 0.0211 38 6 7 7.6637 -0.4839 38 6 8 1.3203 0.5061 38 8 0 3.4174 -0.3323 38 8 1 5.2715 0.4315 38 8 2 23.0210 -0.0695 38 8 3 9.0586 0.3029 38 8 4 -9.3516 1.0581 38 8 5 9.8136 -1.4491 38 8 6 5.8444 0.2954 38 8 7 4.1596 0.2535 38 10 0 -2.2871 0.6530 38 10 1 18.6168 -0.6772 38 10 2 1.9828 -0.1368 38 10 3 7.8326 0.4869 38 10 4 1.5783 -0.0682 38 10 5 5.1689 0.1769 38 10 6 5.6887 1.4342 38 12 0 3.1020 -0.1866 38 12 1 -14.1806 0.6780 38 12 2 -2.7375 -0.1253 38 12 3 -0.8260 -0.1817 38 12 4 1.1035 0.4281 38 12 5 11.6787 -0.1649 38 14 0 -8.5115 0.8311 38 14 1 7.4026 0.1090 38 14 2 3.0866 -0.6321 38 14 3 19.2498 0.7003 38 14 4 2.6022 0.5762 38 16 0 -0.1135 0.4257 38 16 1 -11.1873 -0.7851 38 16 2 11.8607 -0.3188 38 18 0 7.6344 0.2636 39 1 0 5.2712 -1.5218 39 1 1 1.9903 1.9766 39 1 2 8.3809 -0.3512 39 1 3 0.2254 -0.9967 39 1 4 -14.0422 0.9598 39 1 5 0.2525 0.0551 39 1 6 0.7375 -0.4381 39 1 7 -8.1426 -1.5532 39 3 0 9.0012 -0.1953 39 3 1 -9.0513 -0.0031 39 3 2 2.0871 -0.3906 39 3 3 1.6357 -0.7321 39 3 4 -1.4138 1.0387 39 3 5 9.2289 1.6941 39 3 6 -6.9662 -0.4395 39 3 7 -6.6162 -1.4479 39 5 0 9.5752 0.9680 39 5 1 -15.8158 -0.1125 39 5 2 9.3410 -0.5636 39 5 3 -29.1069 1.3079 39 5 4 2.1436 0.4093 39 5 5 -3.4369 -1.3970 39 5 6 -21.3469 -0.9529 39 7 0 -1.9376 -0.0717 39 7 1 0.2451 -0.5449 39 7 2 7.1831 -0.0857 39 7 3 -12.7167 -0.1309 39 7 4 0.1258 -0.0123 39 7 5 -11.4894 0.0199 39 7 6 -6.1281 -0.4200 39 9 0 1.0408 0.4998 39 9 1 1.7485 0.3114 39 9 2 -5.2052 -1.0632 39 9 3 -6.4800 0.6239 39 9 4 5.3993 0.0829 39 9 5 -10.5814 -0.7115 39 11 0 -2.5268 0.2291 39 11 1 -19.4028 -0.3461 39 11 2 -15.7404 0.0172 39 11 3 -6.8121 0.7782 39 11 4 -2.9978 -0.1773 39 13 0 -14.5265 -0.7319 39 13 1 -8.3381 -0.3784 39 13 2 -10.3545 0.3806 39 13 3 7.1586 0.3911 39 15 0 -9.1205 -1.2690 39 15 1 -1.1005 0.3834 40 0 0 -5.6324 -3.5356 40 0 2 14.8031 2.0377 40 0 4 16.5364 2.0168 40 2 0 -13.9527 -1.1307 40 2 1 8.0698 0.3352 40 2 2 0.8984 -0.1665 40 2 3 14.8783 0.2263 40 2 4 27.9970 0.0316 40 2 5 -3.4140 -1.0843 40 4 0 7.1258 -0.9654 40 4 1 9.7191 0.4098 40 4 2 4.1575 0.6498 40 4 3 10.9267 0.6796 40 4 4 -3.5566 -0.4329 40 4 5 -4.4533 -0.0405 40 6 0 -4.9382 -0.2022 40 6 1 2.6866 -0.3771 40 6 2 0.6058 0.5494 40 6 3 0.8224 0.1945 40 6 4 4.3854 -1.4286 40 8 0 2.5101 -1.1292 40 8 1 0.9749 0.4109 40 8 2 10.6041 0.2820 40 8 3 -13.5814 -0.2987 40 10 0 18.4065 -0.2116 40 10 1 -0.7971 -0.2887 40 10 2 -24.1324 0.1744 40 12 0 0.9259 -0.2399 40 12 1 -18.2230 0.3346 41 1 0 -13.9531 -1.0416 41 1 1 -0.0291 -1.1969 41 1 2 -4.7310 1.2046 41 1 3 17.4705 1.7163 41 3 0 -4.3037 -1.2532 41 3 1 12.1116 -0.5649 41 3 2 -16.4459 0.6885 41 3 3 13.8185 0.4367 41 5 0 0.1301 0.3486 41 5 1 6.4322 0.6425 41 5 2 -5.3312 0.5174 41 7 0 0.7557 -0.4241 41 7 1 6.6245 -0.6363 41 7 2 10.9557 1.3005 41 9 0 -11.3140 -0.2162 41 9 1 -1.3723 -0.1228 41 11 0 -21.6953 -0.3258 42 0 0 -2.7297 -0.8119 42 2 0 6.3673 -0.9355 42 2 1 5.1875 1.2880 42 4 0 5.5883 0.0071 42 6 0 9.1547 1.4779 0 0 0 0.0 0.0 ; _shelx_fab_checksum 18804 _olex2_submission_special_instructions 'No special instructions were received' ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-1-HFa-b _audit_block_doi 10.5517/ccdc.csd.cc2bzp23 _database_code_depnum_ccdc_archive 'CCDC 2174435' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2023-08-09 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; # start Validation Reply Form _vrf_THETM01_Ti16L4-1-HFa-b ; PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5558 RESPONSE: A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data parameter ratio that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this. ; _vrf_PLAT241_Ti16L4-1-HFa-b ; PROBLEM:High 'MainMol' Ueq as Compared to Neighbors of Na2 Check RESPONSE: The thermal vibration of Na2 ion at the end is large. ; _vrf_PLAT242_Ti16L4-1-HFa-b ; PROBLEM:Low 'MainMol' Ueq as Compared to Neighbors of C3 Check RESPONSE: The thermal shock of the tertiary butyl group connected to C3 is large. ; _vrf_PLAT417_Ti16L4-1-HFa-b ; PROBLEM: Short Inter D-H..H-D H2E ..H12W . 1.80 Ang. 1-x,y,3/2-z = 2_656 Check . RESPONSE: Two free water molecules are close together. ; _vrf_PLAT420_Ti16L4-1-HFa-b ; PROBLEM: D-H Bond Without Acceptor O1 --H1D . Please Check . RESPONSE: Free water molecules cannot find hydrogen receptors. ; _vrf_PLAT355_Ti16L4-1-HFa-b ; PROBLEM:Long O-H (X0.82,N0.98A) O12 - H12V . 1.10 Ang RESPONSE: Free water molecules cannot find hydrogen receptors. ; # end Validation Reply Form _audit_creation_date 2023-03-30 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C364 H436 Na4 O80 Ti16, 25[H2O], 0[H2O], 7[H2O], 1[H2O]' _chemical_formula_sum 'C364 H502 Na4 O113 Ti16' _chemical_formula_weight 7543.99 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.1104 0.0938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 37.982(7) _cell_length_b 33.195(6) _cell_length_c 36.904(7) _cell_angle_alpha 90 _cell_angle_beta 113.349(6) _cell_angle_gamma 90 _cell_volume 42718(14) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9728 _cell_measurement_temperature 150 _cell_measurement_theta_max 47.47 _cell_measurement_theta_min 2.39 _shelx_estimated_absorpt_T_max 0.577 _shelx_estimated_absorpt_T_min 0.426 _exptl_absorpt_coefficient_mu 2.056 _exptl_absorpt_correction_T_max 0.7495 _exptl_absorpt_correction_T_min 0.5643 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1310 before and 0.0752 after correction. The Ratio of minimum to maximum transmission is 0.7529. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.173 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description needle _exptl_crystal_F_000 15944 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0869 _diffrn_reflns_av_unetI/netI 0.0676 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_number 187652 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 48.238 _diffrn_reflns_theta_max 48.238 _diffrn_reflns_theta_min 2.392 _diffrn_ambient_temperature 150 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 2.23 _diffrn_source_power 0.1557878 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 69.86 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 18322 _reflns_number_total 30448 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 0.784 _refine_diff_density_min -0.622 _refine_diff_density_rms 0.076 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2223 _refine_ls_number_reflns 30448 _refine_ls_number_restraints 606 _refine_ls_R_factor_all 0.1313 _refine_ls_R_factor_gt 0.0929 _refine_ls_restrained_S_all 1.086 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1858P)^2^+45.2443P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2702 _refine_ls_wR_factor_ref 0.3040 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Restrained distances C70-C144 1.45 with sigma of 0.01 C112-C111 2.2 with sigma of 0.01 C125-C130 1.45 with sigma of 0.01 C69-C70 2.2 with sigma of 0.01 C119-C47 2.2 with sigma of 0.01 C122-C104 1.45 with sigma of 0.01 C122-C139 1.45 with sigma of 0.01 C122-C47 1.45 with sigma of 0.01 C7-C9 1.45 with sigma of 0.01 C7-C8 1.45 with sigma of 0.01 C7-C10 1.45 with sigma of 0.01 3. Rigid bond restraints C144, C70 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 4. Uiso/Uaniso restraints and constraints C122 \\sim C47: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C116 \\sim C102: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C97 \\sim C68 \\sim C79 \\sim C6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Na2 \\sim O3 \\sim O34: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C27 \\sim C119 \\sim C47 \\sim C139 \\sim C127 \\sim C104 \\sim C122: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C132 \\sim C128 \\sim C110 \\sim C111 \\sim C112 \\sim C101: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C114 \\sim C115 \\sim C117 \\sim C103: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C33 \\sim C38 \\sim C37 \\sim C131: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C12 \\sim C13 \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C140 \\sim C141 \\sim C142 \\sim O4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C135 \\sim C108 \\sim C109: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C144 \\sim C70: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C7 \\sim C9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C130 \\sim C123 \\sim C138 \\sim C125: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C3 \\sim C4 \\sim C2 \\sim C1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C105) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C145) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 5. Others Sof(C128)=Sof(H12p)=Sof(H12q)=Sof(H12r)=Sof(C111)=Sof(H11u)=Sof(H11v)= Sof(H11w)=1-FVAR(1) Sof(C132)=Sof(H13j)=Sof(H13k)=Sof(H13l)=Sof(C110)=Sof(H11r)=Sof(H11s)= Sof(H11t)=FVAR(1) Sof(C70)=Sof(H70a)=Sof(H70b)=Sof(H70c)=Sof(C137)=Sof(H13s)=Sof(H13t)= Sof(H13u)=1-FVAR(2) Sof(C78)=Sof(H78a)=Sof(H78b)=Sof(H78c)=Sof(C145)=Sof(H14a)=Sof(H14b)= Sof(H14c)=FVAR(2) Sof(C104)=Sof(H10s)=Sof(H10t)=Sof(H10u)=Sof(C139)=Sof(H13v)=Sof(H13w)= Sof(H13x)=Sof(C27)=Sof(H27a)=Sof(H27b)=Sof(H27c)=1-FVAR(3) Sof(C127)=Sof(H12s)=Sof(H12t)=Sof(H12u)=Sof(C47)=Sof(H47a)=Sof(H47b)= Sof(H47c)=Sof(C119)=Sof(H11x)=Sof(H11y)=Sof(H)=FVAR(3) Fixed Sof: C118(0.5) H11i(0.5) H11j(0.5) H11k(0.5) C136(0.5) H13p(0.5) H13q(0.5) H13r(0.5) 6.a Riding coordinates: C9(H9a,H9b,H9c), C123(H12m,H12n,H12o), C70(H70a,H70b,H70c) 6.b Rotating group: O1(H1d,H1e), O12(H12v,H12w), O2(H2d,H2e), O36(H36a,H36b) 6.c Secondary CH2 refined with riding coordinates: C01U(H01a,H01b), C01W(H01c,H01d), C32(H32a,H32b), C24(H24a,H24b), C02C(H02a, H02b), C02L(H02c,H02d), C02Q(H02e,H02f), C02W(H02g,H02h), C02Y(H02i,H02j), C90(H90a,H90b), C11(H11a,H11b), C03I(H03a,H03b), C03N(H03d,H03f), C67(H67a, H67b), C044(H04a,H04b), C04L(H04c,H04d) 6.d Aromatic/amide H refined with riding coordinates: C20(H20), C34(H34), C02N(H02N), C13(H13), C28(H28), C30(H30), C91(H91), C033(H033), C36(H36), C18(H18), C038(H038), C03C(H03C), C03E(H03E), C15(H15), C03J(H03J), C54(H54), C95(H95), C03P(H03P), C82(H82), C85(H85), C03W(H03W), C041(H041), C89(H89), C109(H109), C72(H72), C80(H80), C76(H76), C04N(H04N), C42(H42), C04T(H04T), C52(H52), C63(H63), C39(H39), C65(H65) 6.e Idealised Me refined as rotating group: C46(H46a,H46b,H46c), C44(H44a,H44b,H44c), C129(H12a,H12b,H12c), C134(H13a, H13b,H13c), C43(H43a,H43b,H43c), C126(H12d,H12e,H12f), C120(H12g,H12h,H12i), C68(H68a,H68b,H68c), C133(H13d,H13e,H13f), C107(H10a,H10b,H10c), C105(H10d, H10e,H10f), C106(H10g,H10h,H10i), C71(H71a,H71b,H71c), C69(H69a,H69b,H69c), C6(H6a,H6b,H6c), C10(H10j,H10k,H10l), C58(H58a,H58b,H58c), C51(H51a,H51b,H51c), C103(H10m,H10n,H10o), C38(H38a,H38b,H38c), C78(H78a,H78b,H78c), C33(H33a,H33b, H33c), C48(H48a,H48b,H48c), C61(H61a,H61b,H61c), C49(H49a,H49b,H49c), C4(H4a, H4b,H4c), C112(H11c,H11d,H11e), C8(H8a,H8b,H8c), C125(H12j,H12k,H12l), C131(H13g,H13h,H13i), C97(H97a,H97b,H97c), C102(H10p,H10q,H10r), C113(H11f, H11g,H11h), C118(H11i,H11j,H11k), C59(H59a,H59b,H59c), C145(H14a,H14b,H14c), C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C117(H11l,H11m,H11n), C115(H11o,H11p,H11q), C132(H13j,H13k,H13l), C110(H11r,H11s,H11t), C128(H12p,H12q,H12r), C111(H11u, H11v,H11w), C138(H13m,H13n,H13o), C136(H13p,H13q,H13r), C137(H13s,H13t,H13u), C127(H12s,H12t,H12u), C47(H47a,H47b,H47c), C119(H11x,H11y,H), C104(H10s,H10t, H10u), C139(H13v,H13w,H13x), C27(H27a,H27b,H27c) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti 0.56705(3) 0.93458(3) 0.73660(3) 0.0629(3) Uani 1 1 d . . . . . Ti5 Ti 0.64953(3) 0.65090(3) 0.69295(3) 0.0695(3) Uani 1 1 d . . . . . Ti8 Ti 0.53040(3) 0.52525(3) 0.69190(3) 0.0700(3) Uani 1 1 d . . . . . Ti2 Ti 0.54894(3) 0.89151(4) 0.65122(3) 0.0749(3) Uani 1 1 d . . . . . Ti4 Ti 0.60373(3) 0.80570(4) 0.63827(3) 0.0718(3) Uani 1 1 d . . . . . Ti6 Ti 0.57084(3) 0.60484(4) 0.65214(3) 0.0753(3) Uani 1 1 d . . . . . Ti3 Ti 0.62070(3) 0.85305(4) 0.71726(3) 0.0794(4) Uani 1 1 d . . . . . Ti7 Ti 0.61750(3) 0.56328(4) 0.73298(3) 0.0817(4) Uani 1 1 d . . . . . O19 O 0.52720(10) 0.89503(11) 0.74421(10) 0.0625(9) Uani 1 1 d . . . . . O18 O 0.52623(10) 0.97426(11) 0.74318(10) 0.0642(9) Uani 1 1 d . . . . . O5 O 0.48760(10) 0.56520(12) 0.77336(11) 0.0687(10) Uani 1 1 d . . . . . O6 O 0.58572(10) 0.51852(12) 0.73931(10) 0.0690(10) Uani 1 1 d . . . . . O20 O 0.53179(10) 0.93778(12) 0.67492(10) 0.0680(10) Uani 1 1 d . . . . . O28 O 0.59253(11) 0.75923(14) 0.67001(11) 0.0690(10) Uani 1 1 d . . . . . O16 O 0.59653(10) 0.93002(12) 0.78980(10) 0.0687(10) Uani 1 1 d . . . . . O31 O 0.55951(11) 0.56784(12) 0.68457(11) 0.0721(10) Uani 1 1 d . . . . . O4 O 0.59303(11) 0.97801(13) 0.73018(11) 0.0716(10) Uani 1 1 d . U . . . O26 O 0.66225(11) 0.69744(14) 0.66061(11) 0.0727(11) Uani 1 1 d . . . . . O30 O 0.61842(10) 0.61204(12) 0.70277(10) 0.0698(10) Uani 1 1 d . . . . . O25 O 0.61292(11) 0.69723(14) 0.69469(11) 0.0701(10) Uani 1 1 d . . . . . O27 O 0.64219(11) 0.75997(15) 0.63692(12) 0.0761(11) Uani 1 1 d . . . . . O00M O 0.60771(10) 0.63589(12) 0.63581(11) 0.0704(10) Uani 1 1 d . . . . . O00N O 0.68593(11) 0.62133(12) 0.68592(12) 0.0743(11) Uani 1 1 d . . . . . O33 O 0.65004(10) 0.82210(13) 0.69150(11) 0.0727(11) Uani 1 1 d . . . . . O7 O 0.51209(11) 0.48641(13) 0.72616(12) 0.0742(11) Uani 1 1 d . . . . . O00Q O 0.58331(10) 0.89108(12) 0.71587(10) 0.0671(10) Uani 1 1 d . . . . . O9 O 0.48364(11) 0.53241(13) 0.65139(12) 0.0806(12) Uani 1 1 d . . . . . O8 O 0.54152(11) 0.48142(14) 0.66952(11) 0.0739(11) Uani 1 1 d . . . . . O00T O 0.58272(11) 0.84404(12) 0.66120(11) 0.0685(10) Uani 1 1 d . . . . . O00U O 0.62144(12) 0.83579(14) 0.60885(12) 0.0843(12) Uani 1 1 d . . . . . O24 O 0.50463(11) 0.86116(13) 0.64191(12) 0.0798(12) Uani 1 1 d . . . . . O13 O 0.56196(12) 0.78834(14) 0.59539(11) 0.0820(12) Uani 1 1 d . . . . . O00X O 0.68269(11) 0.66809(13) 0.74241(12) 0.0808(12) Uani 1 1 d . . . . . O32 O 0.62598(12) 0.52907(14) 0.68597(13) 0.0860(12) Uani 1 1 d . . . . . O3 O 0.61618(12) 0.59226(14) 0.77579(11) 0.0824(12) Uani 1 1 d . . . . . O15 O 0.65251(13) 0.84283(14) 0.76614(12) 0.0885(13) Uani 1 1 d . . . . . O29 O 0.58977(13) 0.80699(14) 0.73085(12) 0.0869(12) Uani 1 1 d . . . . . O21 O 0.64874(13) 0.89986(17) 0.70981(15) 0.1031(16) Uani 1 1 d . . . . . O22 O 0.59993(14) 0.92656(14) 0.65613(14) 0.0947(14) Uani 1 1 d . . . . . C014 C 0.500000 0.9125(3) 0.750000 0.059(2) Uani 1 2 d S T P . . O11 O 0.53020(12) 0.61647(14) 0.60886(13) 0.0901(13) Uani 1 1 d . . . . . O34 O 0.54778(12) 0.65004(14) 0.67592(13) 0.0888(13) Uani 1 1 d . . . . . O17 O 0.66428(12) 0.54664(15) 0.75957(13) 0.0949(14) Uani 1 1 d . . . . . C018 C 0.500000 0.9573(3) 0.750000 0.059(2) Uani 1 2 d S T P . . C019 C 0.500000 0.5486(3) 0.750000 0.066(2) Uani 1 2 d S T P . . O23 O 0.53402(14) 0.90574(16) 0.60159(13) 0.1025(15) Uani 1 1 d . . . . . O10 O 0.58671(14) 0.55784(15) 0.62875(13) 0.0924(13) Uani 1 1 d . . . . . C01C C 0.64289(18) 0.7279(2) 0.65621(17) 0.0683(16) Uani 1 1 d . . . . . C01D C 0.500000 0.5026(3) 0.750000 0.071(2) Uani 1 2 d S T P . . C01E C 0.61295(17) 0.7283(2) 0.67554(17) 0.0683(16) Uani 1 1 d . . . . . C01G C 0.63262(16) 0.9418(2) 0.81396(16) 0.0689(16) Uani 1 1 d . . . . . C01H C 0.67321(16) 0.8214(2) 0.79974(16) 0.0708(16) Uani 1 1 d . . . . . C25 C 0.46580(17) 0.9566(2) 0.64413(16) 0.0711(16) Uani 1 1 d . . . . . C01J C 0.65883(18) 0.9119(2) 0.83450(17) 0.0760(17) Uani 1 1 d . . . . . C21 C 0.44125(17) 0.88840(19) 0.61677(16) 0.0698(16) Uani 1 1 d . . . . . C20 C 0.40377(18) 0.8884(2) 0.58852(17) 0.0795(18) Uani 1 1 d . . . . . H20 H 0.385454 0.905964 0.591706 0.095 Uiso 1 1 calc R U . . . C74 C 0.59867(17) 0.4882(2) 0.76707(18) 0.0792(18) Uani 1 1 d . . . . . C01N C 0.69165(16) 0.78737(19) 0.79679(17) 0.0679(15) Uani 1 1 d . . . . . C01P C 0.60753(18) 0.6425(2) 0.59797(18) 0.0750(17) Uani 1 1 d . . . . . C23 C 0.45724(17) 0.8361(2) 0.58023(17) 0.0740(17) Uani 1 1 d . . . . . C140 C 0.57478(17) 1.0395(2) 0.69456(19) 0.0756(16) Uani 1 1 d . U . . . C01S C 0.70663(17) 0.78901(19) 0.73607(18) 0.0724(16) Uani 1 1 d . . . . . C26 C 0.50404(17) 0.96685(19) 0.65452(16) 0.0681(15) Uani 1 1 d . . . . . C01U C 0.68519(16) 0.7682(2) 0.75743(17) 0.0748(17) Uani 1 1 d . . . . . H01A H 0.693374 0.739637 0.761814 0.090 Uiso 1 1 calc R U . . . H01B H 0.657423 0.768638 0.740534 0.090 Uiso 1 1 calc R U . . . C56 C 0.54226(19) 0.8038(2) 0.55844(17) 0.0768(17) Uani 1 1 d . . . . . C01W C 0.48541(17) 0.8059(2) 0.57705(17) 0.0762(17) Uani 1 1 d . . . . . H01C H 0.472029 0.779666 0.569689 0.091 Uiso 1 1 calc R U . . . H01D H 0.506050 0.802602 0.603650 0.091 Uiso 1 1 calc R U . . . C22 C 0.46807(16) 0.8622(2) 0.61245(18) 0.0719(16) Uani 1 1 d . . . . . C141 C 0.59112(17) 1.0193(2) 0.73056(19) 0.0739(15) Uani 1 1 d . U . . . C01Z C 0.67336(17) 0.8365(2) 0.83495(18) 0.0740(17) Uani 1 1 d . . . . . C34 C 0.5718(2) 1.0798(2) 0.6950(2) 0.089(2) Uani 1 1 d . . . . . H34 H 0.561016 1.093944 0.670711 0.107 Uiso 1 1 calc R U . . . C31 C 0.51545(17) 1.0037(2) 0.64483(16) 0.0719(16) Uani 1 1 d . . . . . C41 C 0.45645(19) 0.5511(2) 0.58288(19) 0.088(2) Uani 1 1 d . . . A 1 C023 C 0.63507(18) 0.5899(2) 0.81652(18) 0.0834(19) Uani 1 1 d . . . . . C32 C 0.55685(18) 1.0155(2) 0.65520(17) 0.0780(17) Uani 1 1 d . . . . . H32A H 0.558302 1.032067 0.633548 0.094 Uiso 1 1 calc R U . . . H32B H 0.572155 0.990775 0.657288 0.094 Uiso 1 1 calc R U . . . C24 C 0.45286(17) 0.9156(2) 0.65238(17) 0.0749(17) Uani 1 1 d . . . . . H24A H 0.474011 0.902798 0.674737 0.090 Uiso 1 1 calc R U . . . H24B H 0.430868 0.919007 0.660086 0.090 Uiso 1 1 calc R U . . . C143 C 0.46769(18) 0.5212(2) 0.61116(19) 0.090(2) Uani 1 1 d . . . A 1 C135 C 0.64176(19) 0.9831(2) 0.81839(18) 0.0814(18) Uani 1 1 d . U . . . C142 C 0.60147(18) 1.0384(2) 0.7664(2) 0.0812(18) Uani 1 1 d . U . . . C12 C 0.46362(18) 0.6264(2) 0.57088(19) 0.0828(18) Uani 1 1 d . U . . . C93 C 0.71157(18) 0.62533(19) 0.6692(2) 0.0758(17) Uani 1 1 d . . . . . C02C C 0.64681(18) 0.86920(18) 0.83542(17) 0.0711(16) Uani 1 1 d . . . . . H02A H 0.641544 0.865712 0.859442 0.085 Uiso 1 1 calc R U . . . H02B H 0.622244 0.865120 0.812467 0.085 Uiso 1 1 calc R U . . . C02D C 0.7676(2) 0.7985(3) 0.7306(2) 0.094(2) Uani 1 1 d . . . . . C02E C 0.68941(17) 0.8153(2) 0.70495(19) 0.0762(17) Uani 1 1 d . . . . . C75 C 0.60002(18) 0.4957(2) 0.80495(19) 0.088(2) Uani 1 1 d . . . . . C55 C 0.5043(2) 0.8144(2) 0.54829(17) 0.0820(19) Uani 1 1 d . . . . . C16 C 0.51163(18) 0.6726(2) 0.56565(18) 0.0781(17) Uani 1 1 d . . . . . C94 C 0.7025(2) 0.6093(2) 0.6321(2) 0.0829(18) Uani 1 1 d . . . . . C73 C 0.60960(19) 0.4509(2) 0.7577(2) 0.0845(19) Uani 1 1 d . . . . . C86 C 0.71388(17) 0.6360(2) 0.80506(19) 0.090(2) Uani 1 1 d . . . . . C02L C 0.61224(19) 1.0155(2) 0.80526(18) 0.0828(19) Uani 1 1 d . . . . . H02C H 0.620273 1.036029 0.826474 0.099 Uiso 1 1 calc R U . . . H02D H 0.588227 1.003478 0.804821 0.099 Uiso 1 1 calc R U . . . C87 C 0.71486(17) 0.6507(2) 0.7692(2) 0.085(2) Uani 1 1 d . . . . . C02N C 0.71561(18) 0.7681(2) 0.83227(19) 0.089(2) Uani 1 1 d . . . . . H02N H 0.728734 0.744173 0.830956 0.107 Uiso 1 1 calc R U . . . C13 C 0.43582(19) 0.6463(2) 0.5396(2) 0.0893(19) Uani 1 1 d . U . . . H13 H 0.409792 0.638317 0.531604 0.107 Uiso 1 1 calc R U . . . C17 C 0.50250(18) 0.6387(2) 0.58162(19) 0.086(2) Uani 1 1 d . . . . . C02Q C 0.58876(16) 0.5362(2) 0.81668(18) 0.0829(19) Uani 1 1 d . . . . . H02E H 0.570833 0.549845 0.792580 0.100 Uiso 1 1 calc R U . . . H02F H 0.574849 0.531262 0.833967 0.100 Uiso 1 1 calc R U . . . C81 C 0.62133(18) 0.5636(2) 0.83739(17) 0.086(2) Uani 1 1 d . . . . . C92 C 0.74592(18) 0.6465(2) 0.6903(2) 0.0846(19) Uani 1 1 d . . . . . C83 C 0.66643(17) 0.6168(2) 0.83601(19) 0.085(2) Uani 1 1 d . . . . . C02U C 0.71004(19) 0.8349(2) 0.6853(2) 0.0809(18) Uani 1 1 d . . . . . C28 C 0.43761(19) 0.9860(2) 0.62347(18) 0.0833(19) Uani 1 1 d . . . . . H28 H 0.411296 0.979833 0.616423 0.100 Uiso 1 1 calc R U . . . C02W C 0.55143(18) 0.6901(2) 0.58304(18) 0.0833(19) Uani 1 1 d . . . . . H02G H 0.550061 0.718556 0.574556 0.100 Uiso 1 1 calc R U . . . H02H H 0.560339 0.689973 0.612141 0.100 Uiso 1 1 calc R U . . . C02X C 0.58079(18) 0.6690(2) 0.57230(18) 0.0807(18) Uani 1 1 d . . . . . C02Y C 0.60804(19) 0.4404(2) 0.71591(19) 0.088(2) Uani 1 1 d . . . . . H02I H 0.610112 0.465733 0.702678 0.106 Uiso 1 1 calc R U . . . H02J H 0.630561 0.423586 0.718992 0.106 Uiso 1 1 calc R U . . . C30 C 0.4862(2) 1.0319(2) 0.62429(18) 0.0815(18) Uani 1 1 d . . . . . H30 H 0.493355 1.057504 0.617865 0.098 Uiso 1 1 calc R U . . . C91 C 0.7716(2) 0.6499(2) 0.6714(2) 0.091(2) Uani 1 1 d . . . . . H91 H 0.795115 0.663792 0.684772 0.110 Uiso 1 1 calc R U . . . C031 C 0.5391(2) 0.4418(2) 0.66893(18) 0.088(2) Uani 1 1 d . . . . . C90 C 0.75202(19) 0.6686(2) 0.7278(2) 0.091(2) Uani 1 1 d . . . . . H90A H 0.733959 0.691631 0.720502 0.109 Uiso 1 1 calc R U . . . H90B H 0.778173 0.680190 0.737504 0.109 Uiso 1 1 calc R U . . . C033 C 0.74610(18) 0.7814(2) 0.7482(2) 0.087(2) Uani 1 1 d . . . . . H033 H 0.758168 0.763406 0.769606 0.104 Uiso 1 1 calc R U . . . C36 C 0.5984(2) 1.0802(2) 0.7658(2) 0.100(2) Uani 1 1 d . . . . . H36 H 0.606390 1.094492 0.790006 0.120 Uiso 1 1 calc R U . . . C96 C 0.7643(2) 0.6338(2) 0.6337(2) 0.094(2) Uani 1 1 d . . . . . C18 C 0.41973(18) 0.8372(2) 0.55256(17) 0.0819(19) Uani 1 1 d . . . . . H18 H 0.412563 0.819398 0.530673 0.098 Uiso 1 1 calc R U . . . C037 C 0.6463(2) 0.8318(2) 0.5907(2) 0.090(2) Uani 1 1 d . . . . . C038 C 0.7498(2) 0.8253(2) 0.6999(3) 0.100(2) Uani 1 1 d . . . . . H038 H 0.764982 0.837870 0.687869 0.120 Uiso 1 1 calc R U . . . C35 C 0.5840(2) 1.1015(2) 0.7304(2) 0.100(2) Uani 1 1 d . . . . . C19 C 0.39235(19) 0.8628(2) 0.55516(18) 0.089(2) Uani 1 1 d . . . . . C03B C 0.6341(2) 0.6225(2) 0.5864(2) 0.087(2) Uani 1 1 d . . . . . C03C C 0.6977(2) 0.8166(2) 0.86994(19) 0.091(2) Uani 1 1 d . . . . . H03C H 0.698643 0.825917 0.894672 0.109 Uiso 1 1 calc R U . . . C88 C 0.74814(18) 0.6480(2) 0.7624(2) 0.095(2) Uani 1 1 d . . . . . C03E C 0.6088(2) 0.5313(3) 0.64940(19) 0.092(2) Uani 1 1 d . . . . . H03E H 0.613168 0.509407 0.635100 0.111 Uiso 1 1 calc R U . . . C11 C 0.4543(2) 0.5944(2) 0.5945(2) 0.096(2) Uani 1 1 d . . . . . H11A H 0.427976 0.599362 0.592845 0.115 Uiso 1 1 calc R U . A 1 H11B H 0.471946 0.597616 0.622510 0.115 Uiso 1 1 calc R U . A 1 C29 C 0.44745(19) 1.0236(2) 0.61326(19) 0.0833(19) Uani 1 1 d . . . . . C15 C 0.48189(18) 0.6915(2) 0.53417(18) 0.0861(19) Uani 1 1 d . . . . . H15 H 0.487603 0.714659 0.522423 0.103 Uiso 1 1 calc R U . . . C03I C 0.67840(18) 0.6471(2) 0.8141(2) 0.091(2) Uani 1 1 d . . . . . H03A H 0.683997 0.672524 0.829309 0.109 Uiso 1 1 calc R U . . . H03B H 0.656518 0.652312 0.788695 0.109 Uiso 1 1 calc R U . . . C03J C 0.69687(19) 0.9239(2) 0.8573(2) 0.090(2) Uani 1 1 d . . . . . H03J H 0.715433 0.903875 0.870329 0.108 Uiso 1 1 calc R U . B 2 C14 C 0.4447(2) 0.6774(2) 0.5198(2) 0.099(2) Uani 1 1 d . U . . . C54 C 0.4846(2) 0.8297(2) 0.51109(19) 0.096(2) Uani 1 1 d . . . . . H54 H 0.458923 0.838248 0.504381 0.116 Uiso 1 1 calc R U . . . C03N C 0.6633(2) 0.5913(2) 0.6106(2) 0.089(2) Uani 1 1 d . . . . . H03D H 0.654551 0.578903 0.629958 0.107 Uiso 1 1 calc R U . . . H03F H 0.664979 0.569681 0.592794 0.107 Uiso 1 1 calc R U . . . C95 C 0.7294(2) 0.6138(2) 0.6154(2) 0.094(2) Uani 1 1 d . . . . . H95 H 0.723602 0.602571 0.589988 0.113 Uiso 1 1 calc R U . . . C03P C 0.5817(2) 0.6764(3) 0.53495(19) 0.101(2) Uani 1 1 d . . . . . H03P H 0.562958 0.693816 0.517136 0.121 Uiso 1 1 calc R U . . . C124 C 0.4635(2) 0.4801(2) 0.6013(2) 0.099(2) Uani 1 1 d . . . A 1 C62 C 0.5034(2) 0.4224(2) 0.6472(2) 0.106(3) Uani 1 1 d . . . . . C82 C 0.68344(19) 0.6143(3) 0.8772(2) 0.097(2) Uani 1 1 d . . . . . H82 H 0.704534 0.631584 0.890675 0.116 Uiso 1 1 calc R U . . . C57 C 0.5593(2) 0.8054(2) 0.5313(2) 0.091(2) Uani 1 1 d . . . . . C5 C 0.6717(2) 0.5883(3) 0.8999(2) 0.116(3) Uani 1 1 d . U . . . C85 C 0.74565(19) 0.6163(3) 0.83133(19) 0.105(3) Uani 1 1 d . . . . . H85 H 0.744941 0.606358 0.855161 0.126 Uiso 1 1 calc R U . . . C03W C 0.63369(19) 0.9256(3) 0.6832(2) 0.091(2) Uani 1 1 d . . . . . H03W H 0.649743 0.947574 0.683321 0.109 Uiso 1 1 calc R U . . . C03X C 0.6345(2) 0.8104(3) 0.5550(2) 0.100(2) Uani 1 1 d . . . . . C03Y C 0.7204(2) 0.7834(2) 0.8689(2) 0.097(2) Uani 1 1 d . . . . . C03Z C 0.6086(3) 0.6597(3) 0.5233(2) 0.110(3) Uani 1 1 d . . . . . C040 C 0.6827(2) 0.8474(2) 0.6106(2) 0.088(2) Uani 1 1 d . . . . . C041 C 0.6334(2) 0.6315(3) 0.5493(2) 0.100(2) Uani 1 1 d . . . . . H041 H 0.650825 0.617647 0.541036 0.121 Uiso 1 1 calc R U . . . C66 C 0.5725(2) 0.4187(2) 0.6898(2) 0.094(2) Uani 1 1 d . . . . . C67 C 0.4678(2) 0.4471(2) 0.6304(2) 0.101(2) Uani 1 1 d . . . . . H67A H 0.463834 0.459399 0.652930 0.121 Uiso 1 1 calc R U . A 1 H67B H 0.446221 0.428149 0.617706 0.121 Uiso 1 1 calc R U . A 1 C044 C 0.5989(2) 0.7880(3) 0.5388(2) 0.105(2) Uani 1 1 d . . . . . H04A H 0.602218 0.764531 0.556470 0.126 Uiso 1 1 calc R U . . . H04B H 0.597199 0.777054 0.513254 0.126 Uiso 1 1 calc R U . . . C77 C 0.6277(2) 0.4294(3) 0.8261(2) 0.110(3) Uani 1 1 d . . . . . C53 C 0.4996(2) 0.8334(3) 0.4831(2) 0.112(3) Uani 1 1 d . . . . . C144 C 0.3508(2) 0.8636(3) 0.5235(2) 0.110(3) Uani 1 1 d D U . . . C116 C 0.7478(3) 0.7632(3) 0.9074(2) 0.122(3) Uani 1 1 d . U . . . C79 C 0.7916(3) 0.6398(3) 0.6140(3) 0.116(3) Uani 1 1 d . U . . . C04C C 0.6982(3) 0.8228(3) 0.5561(2) 0.115(3) Uani 1 1 d . . . . . C04D C 0.8113(2) 0.7893(3) 0.7419(3) 0.113(3) Uani 1 1 d . . . . . C89 C 0.77980(19) 0.6265(3) 0.7901(2) 0.114(3) Uani 1 1 d . . . . . H89 H 0.802155 0.623065 0.784797 0.137 Uiso 1 1 calc R U . . . C109 C 0.6811(2) 0.9926(2) 0.8420(2) 0.103(2) Uani 1 1 d . U . . . H109 H 0.688926 1.020021 0.844291 0.123 Uiso 1 1 calc R U . C 2 C84 C 0.7791(2) 0.6104(3) 0.8244(2) 0.123(3) Uani 1 1 d . . . . . C72 C 0.6237(2) 0.4225(3) 0.7872(2) 0.105(2) Uani 1 1 d . . . . . H72 H 0.631185 0.397034 0.780879 0.126 Uiso 1 1 calc R U . . . C3 C 0.6904(3) 0.5861(4) 0.9444(3) 0.136(3) Uani 1 1 d . U . . . C80 C 0.63977(19) 0.5637(3) 0.87915(19) 0.100(2) Uani 1 1 d . . . D 2 H80 H 0.630213 0.546556 0.893752 0.120 Uiso 1 1 calc R U . D 2 C45 C 0.4167(2) 1.0548(3) 0.5897(2) 0.107(2) Uani 1 1 d . . . E 2 C04L C 0.6942(2) 0.8657(2) 0.6521(2) 0.089(2) Uani 1 1 d . . . F 2 H04C H 0.713864 0.886749 0.655984 0.107 Uiso 1 1 calc R U . F 2 H04D H 0.671518 0.878878 0.653733 0.107 Uiso 1 1 calc R U . F 2 C76 C 0.6146(2) 0.4653(3) 0.8341(2) 0.107(3) Uani 1 1 d . . . G 2 H76 H 0.615240 0.469898 0.859787 0.129 Uiso 1 1 calc R U . G 2 C04N C 0.6611(3) 0.8078(3) 0.5382(2) 0.108(2) Uani 1 1 d . . . H 2 H04N H 0.653622 0.795116 0.513185 0.130 Uiso 1 1 calc R U . H 2 C46 C 0.4242(3) 1.0930(3) 0.6149(3) 0.137(3) Uani 1 1 d . . . E 2 H46A H 0.403441 1.112368 0.602293 0.205 Uiso 1 1 calc R U . E 2 H46B H 0.448653 1.105017 0.617329 0.205 Uiso 1 1 calc R U . E 2 H46C H 0.425397 1.086175 0.641165 0.205 Uiso 1 1 calc R U . E 2 C108 C 0.7081(2) 0.9639(3) 0.8615(2) 0.112(3) Uani 1 1 d . U . I 2 C42 C 0.4438(2) 0.5404(2) 0.5433(2) 0.118(3) Uani 1 1 d . U . A 1 H42 H 0.435181 0.561073 0.523949 0.142 Uiso 1 1 calc R U . A 1 C44 C 0.3765(2) 1.0397(3) 0.5800(3) 0.126(3) Uani 1 1 d . . . E 2 H44A H 0.373112 1.034282 0.604458 0.190 Uiso 1 1 calc R U . E 2 H44B H 0.372363 1.014862 0.564467 0.190 Uiso 1 1 calc R U . E 2 H44C H 0.358025 1.060171 0.564615 0.190 Uiso 1 1 calc R U . E 2 C04T C 0.7084(3) 0.8438(3) 0.5925(2) 0.113(3) Uani 1 1 d . . . J 2 H04T H 0.733155 0.855467 0.604591 0.136 Uiso 1 1 calc R U . J 2 C52 C 0.5370(3) 0.8215(3) 0.4937(2) 0.114(3) Uani 1 1 d . . . K 2 H52 H 0.548302 0.824307 0.475045 0.137 Uiso 1 1 calc R U . K 2 C40 C 0.4431(3) 0.4992(3) 0.5306(3) 0.137(3) Uani 1 1 d . U . A 1 C04W C 0.7304(3) 0.8177(3) 0.5395(3) 0.113(3) Uani 1 1 d . . . L 2 C101 C 0.4128(2) 0.6966(3) 0.4825(3) 0.132(3) Uani 1 1 d . U . . . C63 C 0.5026(3) 0.3818(3) 0.6475(3) 0.148(4) Uani 1 1 d . . . M 2 H63 H 0.479161 0.368502 0.632552 0.177 Uiso 1 1 calc R U . M 2 C39 C 0.4520(3) 0.4706(3) 0.5597(2) 0.130(3) Uani 1 1 d . U . A 1 H39 H 0.450643 0.443020 0.552315 0.155 Uiso 1 1 calc R U . A 1 C114 C 0.5776(4) 1.1483(3) 0.7308(3) 0.143(4) Uani 1 1 d . U . N 1 C50 C 0.4758(3) 0.8525(5) 0.4422(3) 0.153(4) Uani 1 1 d . . . O 2 C65 C 0.5689(3) 0.3782(3) 0.6894(3) 0.139(4) Uani 1 1 d . . . P 2 H65 H 0.590787 0.362321 0.703926 0.166 Uiso 1 1 calc R U . P 2 C129 C 0.8325(3) 0.8296(3) 0.7511(4) 0.181(5) Uani 1 1 d . . . Q 2 H12A H 0.825138 0.844737 0.769890 0.272 Uiso 1 1 calc R U . Q 2 H12B H 0.825621 0.845198 0.726726 0.272 Uiso 1 1 calc R U . Q 2 H12C H 0.860177 0.824797 0.762675 0.272 Uiso 1 1 calc R U . Q 2 C134 C 0.6520(3) 0.4139(4) 0.8993(3) 0.153(4) Uani 1 1 d . U . R 2 H13A H 0.664380 0.440320 0.902429 0.230 Uiso 1 1 calc R U . R 2 H13B H 0.669080 0.395283 0.919170 0.230 Uiso 1 1 calc R U . R 2 H13C H 0.627894 0.416543 0.902859 0.230 Uiso 1 1 calc R U . R 2 C60 C 0.6101(3) 0.6691(4) 0.4827(3) 0.140(4) Uani 1 1 d . . . S 2 C43 C 0.4217(3) 1.0643(3) 0.5509(3) 0.146(4) Uani 1 1 d . . . E 2 H43A H 0.401982 1.083551 0.535201 0.219 Uiso 1 1 calc R U . E 2 H43B H 0.419026 1.039361 0.535741 0.219 Uiso 1 1 calc R U . E 2 H43C H 0.447140 1.075858 0.557060 0.219 Uiso 1 1 calc R U . E 2 C7 C 0.4317(3) 0.4890(4) 0.4852(3) 0.150(4) Uani 1 1 d D U . A 1 C37 C 0.7500(3) 0.9758(3) 0.8864(4) 0.151(3) Uani 1 1 d . U . . . C121 C 0.6439(3) 0.3975(4) 0.8580(3) 0.142(3) Uani 1 1 d . U . . . C126 C 0.8258(2) 0.7619(3) 0.7778(4) 0.156(4) Uani 1 1 d . . . . . H12D H 0.851213 0.751578 0.781721 0.234 Uiso 1 1 calc R U . . . H12E H 0.808007 0.739315 0.773694 0.234 Uiso 1 1 calc R U . . . H12F H 0.827519 0.777143 0.801219 0.234 Uiso 1 1 calc R U . . . C120 C 0.8164(3) 0.7690(3) 0.7087(4) 0.159(4) Uani 1 1 d . . . . . H12G H 0.805669 0.785967 0.685035 0.238 Uiso 1 1 calc R U . . . H12H H 0.803085 0.743040 0.703569 0.238 Uiso 1 1 calc R U . . . H12I H 0.843770 0.764696 0.715351 0.238 Uiso 1 1 calc R U . . . C64 C 0.5339(3) 0.3589(3) 0.6681(3) 0.142(3) Uani 1 1 d . U . . . C68 C 0.8283(3) 0.6180(4) 0.6377(3) 0.155(4) Uani 1 1 d . U . . . H68A H 0.823515 0.588928 0.636256 0.232 Uiso 1 1 calc R U . . . H68B H 0.837735 0.626805 0.665277 0.232 Uiso 1 1 calc R U . . . H68C H 0.847562 0.624095 0.626997 0.232 Uiso 1 1 calc R U . . . C122 C 0.8143(3) 0.5886(4) 0.8543(3) 0.143(3) Uani 1 1 d D U . . . C133 C 0.7433(4) 0.8575(4) 0.5336(4) 0.167(4) Uani 1 1 d . . . . . H13D H 0.721362 0.873258 0.516094 0.250 Uiso 1 1 calc R U . L 2 H13E H 0.762127 0.854812 0.521700 0.250 Uiso 1 1 calc R U . L 2 H13F H 0.755220 0.871253 0.559123 0.250 Uiso 1 1 calc R U . L 2 C107 C 0.7131(3) 0.7955(4) 0.4991(3) 0.155(4) Uani 1 1 d . . . . . H10A H 0.703788 0.768880 0.502815 0.232 Uiso 1 1 calc R U . L 2 H10B H 0.732924 0.792226 0.488593 0.232 Uiso 1 1 calc R U . L 2 H10C H 0.691781 0.811230 0.480579 0.232 Uiso 1 1 calc R U . L 2 C105 C 0.7634(4) 0.7922(4) 0.9396(3) 0.195(6) Uani 1 1 d . U . . . H10D H 0.744946 0.814073 0.935758 0.292 Uiso 1 1 calc R U . . . H10E H 0.787452 0.803236 0.939972 0.292 Uiso 1 1 calc R U . . . H10F H 0.768286 0.778674 0.964779 0.292 Uiso 1 1 calc R U . . . C106 C 0.7624(3) 0.7935(4) 0.5681(3) 0.156(4) Uani 1 1 d . . . . . H10G H 0.775969 0.809602 0.591843 0.234 Uiso 1 1 calc R U . L 2 H10H H 0.780161 0.785895 0.556002 0.234 Uiso 1 1 calc R U . L 2 H10I H 0.751968 0.769212 0.575252 0.234 Uiso 1 1 calc R U . L 2 C71 C 0.6136(5) 0.3652(3) 0.8481(4) 0.192(5) Uani 1 1 d . U . . . H71A H 0.589575 0.377022 0.847154 0.289 Uiso 1 1 calc R U . . . H71B H 0.622062 0.344150 0.868396 0.289 Uiso 1 1 calc R U . . . H71C H 0.609372 0.353393 0.822383 0.289 Uiso 1 1 calc R U . . . C130 C 0.5304(5) 0.3105(5) 0.6725(5) 0.201(5) Uani 1 1 d D U . . . C69 C 0.3480(3) 0.8499(4) 0.4852(3) 0.176(5) Uani 1 1 d D U . . . H69A H 0.358027 0.822386 0.487468 0.263 Uiso 1 1 calc R U . . . H69B H 0.362963 0.867776 0.475631 0.263 Uiso 1 1 calc R U . . . H69C H 0.321076 0.850249 0.466629 0.263 Uiso 1 1 calc R U . . . C6 C 0.7790(3) 0.6236(4) 0.5735(3) 0.156(4) Uani 1 1 d . U . . . H6A H 0.800245 0.624858 0.564866 0.233 Uiso 1 1 calc R U . . . H6B H 0.757442 0.639658 0.555623 0.233 Uiso 1 1 calc R U . . . H6C H 0.770824 0.595546 0.573177 0.233 Uiso 1 1 calc R U . . . C10 C 0.4403(4) 0.4479(4) 0.4788(3) 0.193(6) Uani 1 1 d D U . A 1 H10J H 0.468123 0.443948 0.490002 0.289 Uiso 1 1 calc R U . A 1 H10K H 0.429935 0.442260 0.450423 0.289 Uiso 1 1 calc R U . A 1 H10L H 0.428586 0.429559 0.491686 0.289 Uiso 1 1 calc R U . A 1 C58 C 0.5968(4) 0.6349(4) 0.4565(3) 0.191(5) Uani 1 1 d . U . . . H58A H 0.597921 0.641337 0.431077 0.287 Uiso 1 1 calc R U . S 2 H58B H 0.570238 0.628726 0.452459 0.287 Uiso 1 1 calc R U . S 2 H58C H 0.613090 0.611575 0.468222 0.287 Uiso 1 1 calc R U . S 2 C51 C 0.4653(4) 0.8928(5) 0.4450(4) 0.200(6) Uani 1 1 d . U . . . H51A H 0.445074 0.893426 0.455162 0.300 Uiso 1 1 calc R U . O 2 H51B H 0.455788 0.905290 0.418738 0.300 Uiso 1 1 calc R U . O 2 H51C H 0.487668 0.907786 0.462854 0.300 Uiso 1 1 calc R U . O 2 C103 C 0.5339(4) 1.1582(3) 0.7065(4) 0.185(5) Uani 1 1 d . U . . . H10M H 0.518511 1.146115 0.719606 0.277 Uiso 1 1 calc R U . N 1 H10N H 0.525815 1.147114 0.679783 0.277 Uiso 1 1 calc R U . N 1 H10O H 0.530213 1.187440 0.704976 0.277 Uiso 1 1 calc R U . N 1 C38 C 0.7760(3) 0.9398(3) 0.9052(4) 0.195(5) Uani 1 1 d . U . . . H38A H 0.762268 0.920434 0.914835 0.292 Uiso 1 1 calc R U . . . H38B H 0.799075 0.949081 0.927229 0.292 Uiso 1 1 calc R U . . . H38C H 0.783408 0.926723 0.885386 0.292 Uiso 1 1 calc R U . . . C78 C 0.3220(4) 0.8663(7) 0.5403(4) 0.113(6) Uani 0.570(15) 1 d . U P T 1 H78A H 0.296616 0.860550 0.519770 0.170 Uiso 0.570(15) 1 calc R U P T 1 H78B H 0.322151 0.893475 0.550709 0.170 Uiso 0.570(15) 1 calc R U P T 1 H78C H 0.327811 0.846624 0.561731 0.170 Uiso 0.570(15) 1 calc R U P T 1 C33 C 0.7513(4) 1.0028(4) 0.9179(4) 0.204(6) Uani 1 1 d . U . . . H33A H 0.753927 1.030605 0.910408 0.306 Uiso 1 1 calc R U . . . H33B H 0.773368 0.995851 0.942126 0.306 Uiso 1 1 calc R U . . . H33C H 0.727670 1.000086 0.922311 0.306 Uiso 1 1 calc R U . . . C48 C 0.4982(4) 0.8518(5) 0.4155(3) 0.202(6) Uani 1 1 d . U . . . H48A H 0.522285 0.866614 0.428299 0.304 Uiso 1 1 calc R U . O 2 H48B H 0.482772 0.864546 0.390205 0.304 Uiso 1 1 calc R U . O 2 H48C H 0.503710 0.823871 0.411014 0.304 Uiso 1 1 calc R U . O 2 C61 C 0.6487(4) 0.6847(4) 0.4897(4) 0.194(5) Uani 1 1 d . U . . . H61A H 0.667949 0.664065 0.502933 0.290 Uiso 1 1 calc R U . S 2 H61B H 0.653863 0.708799 0.506367 0.290 Uiso 1 1 calc R U . S 2 H61C H 0.649905 0.691683 0.464385 0.290 Uiso 1 1 calc R U . S 2 C49 C 0.4389(4) 0.8263(5) 0.4230(3) 0.199(6) Uani 1 1 d . U . . . H49A H 0.446181 0.798620 0.419675 0.299 Uiso 1 1 calc R U . O 2 H49B H 0.422825 0.837511 0.397121 0.299 Uiso 1 1 calc R U . O 2 H49C H 0.424650 0.826284 0.440003 0.299 Uiso 1 1 calc R U . O 2 C4 C 0.6679(4) 0.5655(5) 0.9634(3) 0.196(5) Uani 1 1 d . U . U 1 H4A H 0.671633 0.536303 0.962765 0.293 Uiso 1 1 calc R U . U 1 H4B H 0.640705 0.571903 0.949156 0.293 Uiso 1 1 calc R U . U 1 H4C H 0.676483 0.574494 0.990808 0.293 Uiso 1 1 calc R U . U 1 C112 C 0.3845(3) 0.6676(3) 0.4598(3) 0.192(5) Uani 1 1 d D U . . . H11C H 0.379899 0.648516 0.477674 0.289 Uiso 1 1 calc R U . . . H11D H 0.393829 0.653034 0.442238 0.289 Uiso 1 1 calc R U . . . H11E H 0.360578 0.681549 0.444018 0.289 Uiso 1 1 calc R U . . . C8 C 0.4473(5) 0.5186(4) 0.4651(3) 0.197(5) Uani 1 1 d D U . A 1 H8A H 0.433270 0.544035 0.461481 0.296 Uiso 1 1 calc R U . A 1 H8B H 0.444491 0.507949 0.439328 0.296 Uiso 1 1 calc R U . A 1 H8C H 0.474554 0.523245 0.481327 0.296 Uiso 1 1 calc R U . A 1 C125 C 0.5548(5) 0.2956(5) 0.6524(5) 0.245(7) Uani 1 1 d D U . . . H12J H 0.544367 0.304981 0.624916 0.367 Uiso 1 1 calc R U . . . H12K H 0.555298 0.266126 0.652878 0.367 Uiso 1 1 calc R U . . . H12L H 0.580967 0.305982 0.665993 0.367 Uiso 1 1 calc R U . . . C131 C 0.7654(3) 0.9986(4) 0.8600(4) 0.201(5) Uani 1 1 d . U . . . H13G H 0.768018 0.980109 0.840497 0.302 Uiso 1 1 calc R U . . . H13H H 0.790541 1.010135 0.876107 0.302 Uiso 1 1 calc R U . . . H13I H 0.747624 1.020347 0.846290 0.302 Uiso 1 1 calc R U . . . C9 C 0.3901(4) 0.4940(5) 0.4704(5) 0.229(6) Uani 1 1 d D U . A 1 H9A H 0.381052 0.485530 0.490647 0.344 Uiso 1 1 d R U . A 1 H9B H 0.377852 0.477520 0.446687 0.344 Uiso 1 1 d R U . A 1 H9C H 0.383582 0.522430 0.463887 0.344 Uiso 1 1 d R U . A 1 C123 C 0.5447(5) 0.2979(5) 0.7142(5) 0.224(6) Uani 1 1 d . U . . . H12M H 0.568555 0.282503 0.721242 0.336 Uiso 1 1 d R U . . . H12N H 0.525285 0.280963 0.717972 0.336 Uiso 1 1 d R U . . . H12O H 0.549535 0.321723 0.731172 0.336 Uiso 1 1 d R U . . . C97 C 0.7995(4) 0.6851(4) 0.6143(4) 0.181(4) Uani 1 1 d . U . . . H97A H 0.809648 0.695036 0.641526 0.272 Uiso 1 1 calc R U . . . H97B H 0.775645 0.699262 0.598782 0.272 Uiso 1 1 calc R U . . . H97C H 0.818366 0.689971 0.602751 0.272 Uiso 1 1 calc R U . . . C102 C 0.7226(4) 0.7409(4) 0.9240(4) 0.194(5) Uani 1 1 d . U . V 1 H10P H 0.738750 0.726636 0.948095 0.291 Uiso 1 1 calc R U . V 1 H10Q H 0.706446 0.721525 0.904460 0.291 Uiso 1 1 calc R U . V 1 H10R H 0.706246 0.760274 0.930179 0.291 Uiso 1 1 calc R U . V 1 C113 C 0.6848(4) 0.3869(5) 0.8600(4) 0.221(6) Uani 1 1 d . U . . . H11F H 0.683198 0.363205 0.843532 0.332 Uiso 1 1 calc R U . . . H11G H 0.701903 0.380959 0.887399 0.332 Uiso 1 1 calc R U . . . H11H H 0.694968 0.409746 0.850407 0.332 Uiso 1 1 calc R U . . . C118 C 0.7859(6) 0.7510(8) 0.9009(6) 0.145(7) Uani 0.5 1 d . U P V 1 H11I H 0.794604 0.774081 0.890111 0.218 Uiso 0.5 1 calc R U P V 1 H11J H 0.780150 0.728369 0.882386 0.218 Uiso 0.5 1 calc R U P V 1 H11K H 0.806004 0.743125 0.926212 0.218 Uiso 0.5 1 calc R U P V 1 C59 C 0.5798(5) 0.7041(5) 0.4602(3) 0.211(6) Uani 1 1 d . U . . . H59A H 0.586017 0.715053 0.438709 0.317 Uiso 1 1 calc R U . S 2 H59B H 0.581303 0.725671 0.478851 0.317 Uiso 1 1 calc R U . S 2 H59C H 0.553845 0.692910 0.449241 0.317 Uiso 1 1 calc R U . S 2 C145 C 0.3461(5) 0.9090(5) 0.5034(5) 0.131(7) Uani 0.570(15) 1 d . U P T 1 H14A H 0.369436 0.915774 0.499323 0.196 Uiso 0.570(15) 1 calc R U P T 1 H14B H 0.342166 0.928933 0.521008 0.196 Uiso 0.570(15) 1 calc R U P T 1 H14C H 0.324076 0.909180 0.477955 0.196 Uiso 0.570(15) 1 calc R U P T 1 C1 C 0.7293(4) 0.5658(5) 0.9569(4) 0.217(6) Uani 1 1 d . U . W 1 H1A H 0.745350 0.573412 0.984102 0.325 Uiso 1 1 calc R U . W 1 H1B H 0.741644 0.574405 0.939376 0.325 Uiso 1 1 calc R U . W 1 H1C H 0.725865 0.536498 0.955201 0.325 Uiso 1 1 calc R U . W 1 C2 C 0.7011(5) 0.6241(5) 0.9617(3) 0.229(6) Uani 1 1 d . U . X 1 H2A H 0.678488 0.641692 0.953229 0.344 Uiso 1 1 calc R U . X 1 H2B H 0.720373 0.635886 0.953381 0.344 Uiso 1 1 calc R U . X 1 H2C H 0.711799 0.621483 0.990467 0.344 Uiso 1 1 calc R U . X 1 C117 C 0.5810(5) 1.1646(3) 0.7687(4) 0.200(5) Uani 1 1 d . U . . . H11L H 0.564782 1.188597 0.764315 0.300 Uiso 1 1 calc R U . N 1 H11M H 0.607795 1.172006 0.784281 0.300 Uiso 1 1 calc R U . N 1 H11N H 0.572820 1.144323 0.782984 0.300 Uiso 1 1 calc R U . N 1 C115 C 0.6006(5) 1.1668(4) 0.7093(5) 0.218(6) Uani 1 1 d . U . . . H11O H 0.599430 1.149109 0.687548 0.327 Uiso 1 1 calc R U . N 1 H11P H 0.627423 1.170012 0.727730 0.327 Uiso 1 1 calc R U . N 1 H11Q H 0.589899 1.193202 0.698706 0.327 Uiso 1 1 calc R U . N 1 C132 C 0.3847(5) 0.7172(6) 0.5043(6) 0.130(6) Uani 0.516(12) 1 d . U P Y 1 H13J H 0.364794 0.734031 0.485145 0.195 Uiso 0.516(12) 1 calc R U P Y 1 H13K H 0.400572 0.733711 0.526896 0.195 Uiso 0.516(12) 1 calc R U P Y 1 H13L H 0.372598 0.695563 0.513406 0.195 Uiso 0.516(12) 1 calc R U P Y 1 C110 C 0.4250(6) 0.7340(6) 0.4695(6) 0.129(6) Uani 0.516(12) 1 d . U P Y 1 H11R H 0.441811 0.727462 0.455908 0.193 Uiso 0.516(12) 1 calc R U P Y 1 H11S H 0.438866 0.750962 0.492469 0.193 Uiso 0.516(12) 1 calc R U P Y 1 H11T H 0.402368 0.748484 0.451387 0.193 Uiso 0.516(12) 1 calc R U P Y 1 C128 C 0.4037(6) 0.7375(6) 0.4856(6) 0.120(5) Uani 0.484(12) 1 d . U P Y 2 H12P H 0.379392 0.744215 0.463895 0.180 Uiso 0.484(12) 1 calc R U P Y 2 H12Q H 0.424109 0.754773 0.484343 0.180 Uiso 0.484(12) 1 calc R U P Y 2 H12R H 0.401371 0.741730 0.510863 0.180 Uiso 0.484(12) 1 calc R U P Y 2 C111 C 0.4300(5) 0.6951(7) 0.4460(6) 0.143(6) Uani 0.484(12) 1 d D U P Y 2 H11U H 0.430237 0.667211 0.437520 0.214 Uiso 0.484(12) 1 calc R U P Y 2 H11V H 0.456170 0.705961 0.456169 0.214 Uiso 0.484(12) 1 calc R U P Y 2 H11W H 0.413507 0.711397 0.423554 0.214 Uiso 0.484(12) 1 calc R U P Y 2 C138 C 0.4891(5) 0.2956(4) 0.6547(5) 0.252(7) Uani 1 1 d . U . . . H13M H 0.472105 0.316570 0.657464 0.378 Uiso 1 1 calc R U . . . H13N H 0.486772 0.271240 0.668534 0.378 Uiso 1 1 calc R U . . . H13O H 0.481762 0.289563 0.626660 0.378 Uiso 1 1 calc R U . . . C70 C 0.3329(5) 0.8271(6) 0.5324(5) 0.133(7) Uani 0.430(15) 1 d D U P T 2 H70A H 0.304992 0.829558 0.519129 0.199 Uiso 0.430(15) 1 d R U P T 2 H70B H 0.340272 0.824848 0.560919 0.199 Uiso 0.430(15) 1 d R U P T 2 H70C H 0.341422 0.803038 0.522739 0.199 Uiso 0.430(15) 1 d R U P T 2 C136 C 0.7594(9) 0.7256(7) 0.9026(6) 0.154(8) Uani 0.5 1 d . U P V 2 H13P H 0.782571 0.718522 0.925604 0.230 Uiso 0.5 1 calc R U P V 2 H13Q H 0.764835 0.724896 0.878787 0.230 Uiso 0.5 1 calc R U P V 2 H13R H 0.739004 0.706198 0.899903 0.230 Uiso 0.5 1 calc R U P V 2 C137 C 0.3256(8) 0.8988(8) 0.5326(8) 0.143(10) Uani 0.430(15) 1 d . U P T 2 H13S H 0.332570 0.924992 0.525129 0.215 Uiso 0.430(15) 1 calc R U P T 2 H13T H 0.330745 0.898857 0.560784 0.215 Uiso 0.430(15) 1 calc R U P T 2 H13U H 0.298265 0.893698 0.517252 0.215 Uiso 0.430(15) 1 calc R U P T 2 C127 C 0.8061(7) 0.5592(8) 0.8797(7) 0.158(7) Uani 0.555(14) 1 d . U P Z 1 H12S H 0.790641 0.572092 0.892351 0.237 Uiso 0.555(14) 1 calc R U P Z 1 H12T H 0.830247 0.549612 0.900081 0.237 Uiso 0.555(14) 1 calc R U P Z 1 H12U H 0.791928 0.536381 0.863768 0.237 Uiso 0.555(14) 1 calc R U P Z 1 C47 C 0.8317(7) 0.6215(7) 0.8823(7) 0.184(7) Uani 0.555(14) 1 d D U P Z 1 H47A H 0.837197 0.644213 0.868334 0.276 Uiso 0.555(14) 1 calc R U P Z 1 H47B H 0.855632 0.612093 0.903100 0.276 Uiso 0.555(14) 1 calc R U P Z 1 H47C H 0.813926 0.630173 0.894020 0.276 Uiso 0.555(14) 1 calc R U P Z 1 C119 C 0.8433(6) 0.5811(8) 0.8410(5) 0.145(5) Uani 0.555(14) 1 d D U P Z 1 H11X H 0.834107 0.562032 0.818975 0.217 Uiso 0.555(14) 1 calc R U P Z 1 H11Y H 0.865660 0.569711 0.862568 0.217 Uiso 0.555(14) 1 calc R U P Z 1 H H 0.850676 0.606418 0.832168 0.217 Uiso 0.555(14) 1 calc R U P Z 1 Na2 Na 0.57237(15) 0.66092(19) 0.75375(15) 0.193(2) Uani 1 1 d . . . . . Na1 Na 0.51743(14) 0.79122(18) 0.68609(15) 0.1832(18) Uani 1 1 d . . . . . O1 O 0.5998(3) 0.7393(3) 0.7717(3) 0.198(3) Uani 1 1 d . . . . . H1D H 0.621298 0.745761 0.764197 0.297 Uiso 1 1 d R U . . . H1E H 0.611792 0.744414 0.800080 0.297 Uiso 1 1 d R U . . . O12 O 0.5059(2) 0.7149(2) 0.6509(3) 0.199(4) Uani 1 1 d . . . . . H12V H 0.476331 0.707548 0.630729 0.299 Uiso 1 1 d R U . . . H12W H 0.510120 0.688182 0.670365 0.299 Uiso 1 1 d R U . . . C104 C 0.8146(8) 0.5828(11) 0.8931(5) 0.139(6) Uani 0.445(14) 1 d D U P Z 2 H10S H 0.817700 0.608839 0.906466 0.209 Uiso 0.445(14) 1 calc R U P Z 2 H10T H 0.835849 0.564972 0.908437 0.209 Uiso 0.445(14) 1 calc R U P Z 2 H10U H 0.790271 0.570516 0.890750 0.209 Uiso 0.445(14) 1 calc R U P Z 2 C139 C 0.8463(6) 0.6166(8) 0.8641(10) 0.163(7) Uani 0.445(14) 1 d D U P Z 2 H13V H 0.855547 0.616791 0.842763 0.244 Uiso 0.445(14) 1 calc R U P Z 2 H13W H 0.867112 0.608112 0.888713 0.244 Uiso 0.445(14) 1 calc R U P Z 2 H13X H 0.837803 0.643706 0.867356 0.244 Uiso 0.445(14) 1 calc R U P Z 2 C27 C 0.8201(8) 0.5494(10) 0.8330(8) 0.162(7) Uani 0.445(14) 1 d . U P Z 2 H27A H 0.801161 0.529093 0.832341 0.243 Uiso 0.445(14) 1 calc R U P Z 2 H27B H 0.845993 0.538767 0.847434 0.243 Uiso 0.445(14) 1 calc R U P Z 2 H27C H 0.816757 0.556086 0.805933 0.243 Uiso 0.445(14) 1 calc R U P Z 2 O2 O 0.5294(2) 0.6470(2) 0.8007(3) 0.173(3) Uani 1 1 d . . . . . H2D H 0.507462 0.633210 0.786871 0.260 Uiso 1 1 d R U . . . H2E H 0.520617 0.670612 0.806448 0.260 Uiso 1 1 d R U . . . O36 O 0.4544(3) 0.8152(3) 0.7107(3) 0.222(4) Uani 1 1 d . . . . . H36A H 0.462344 0.817109 0.740040 0.333 Uiso 1 1 d R U . . . H36B H 0.433499 0.794667 0.704124 0.333 Uiso 1 1 d R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti1 0.0473(5) 0.0755(7) 0.0549(6) 0.0003(5) 0.0085(4) -0.0023(5) Ti5 0.0505(6) 0.0840(8) 0.0630(6) -0.0173(5) 0.0107(5) -0.0023(5) Ti8 0.0473(6) 0.0897(8) 0.0578(6) -0.0085(5) 0.0046(5) -0.0053(5) Ti2 0.0538(6) 0.0877(8) 0.0682(7) -0.0085(5) 0.0083(5) 0.0009(5) Ti4 0.0594(6) 0.0926(8) 0.0597(6) -0.0016(5) 0.0195(5) 0.0040(6) Ti6 0.0488(6) 0.0969(9) 0.0637(6) -0.0028(6) 0.0047(5) -0.0058(5) Ti3 0.0653(7) 0.1057(9) 0.0562(6) 0.0009(6) 0.0123(5) 0.0211(6) Ti7 0.0636(7) 0.1118(10) 0.0564(6) -0.0122(6) 0.0095(5) -0.0188(6) O19 0.048(2) 0.076(3) 0.054(2) -0.0018(18) 0.0097(17) -0.0003(19) O18 0.052(2) 0.069(2) 0.062(2) -0.0011(18) 0.0127(18) -0.0035(19) O5 0.050(2) 0.078(3) 0.068(2) 0.002(2) 0.0118(19) 0.0054(19) O6 0.049(2) 0.089(3) 0.051(2) -0.0018(19) 0.0009(17) -0.0073(19) O20 0.051(2) 0.084(3) 0.056(2) 0.0047(18) 0.0066(17) 0.0060(19) O28 0.052(2) 0.090(3) 0.065(2) -0.003(2) 0.0227(18) 0.002(2) O16 0.050(2) 0.086(3) 0.057(2) 0.0054(19) 0.0070(18) -0.0026(19) O31 0.053(2) 0.088(3) 0.063(2) -0.0016(19) 0.0100(18) -0.002(2) O4 0.062(2) 0.080(3) 0.065(2) 0.0034(19) 0.0168(19) -0.006(2) O26 0.052(2) 0.088(3) 0.070(2) -0.019(2) 0.0161(19) -0.001(2) O30 0.052(2) 0.086(3) 0.058(2) -0.0123(19) 0.0063(17) -0.0016(19) O25 0.060(2) 0.085(3) 0.063(2) -0.009(2) 0.0215(19) -0.001(2) O27 0.059(2) 0.097(3) 0.074(3) -0.008(2) 0.028(2) 0.002(2) O00M 0.051(2) 0.088(3) 0.060(2) -0.0075(19) 0.0091(18) -0.0052(19) O00N 0.050(2) 0.083(3) 0.081(3) -0.021(2) 0.017(2) 0.004(2) O33 0.053(2) 0.094(3) 0.066(2) 0.000(2) 0.0173(19) 0.009(2) O7 0.051(2) 0.087(3) 0.072(3) -0.006(2) 0.011(2) 0.001(2) O00Q 0.056(2) 0.080(3) 0.060(2) 0.0004(18) 0.0170(18) 0.0076(19) O9 0.052(2) 0.094(3) 0.071(3) -0.003(2) -0.0024(19) -0.009(2) O8 0.068(3) 0.077(3) 0.064(2) -0.009(2) 0.012(2) 0.002(2) O00T 0.059(2) 0.079(3) 0.065(2) 0.0008(19) 0.0218(19) 0.0037(19) O00U 0.076(3) 0.104(3) 0.071(3) 0.006(2) 0.028(2) -0.001(2) O24 0.052(2) 0.097(3) 0.072(2) -0.011(2) 0.005(2) -0.001(2) O13 0.071(3) 0.107(3) 0.059(2) -0.005(2) 0.017(2) 0.003(2) O00X 0.062(3) 0.095(3) 0.068(2) -0.021(2) 0.007(2) 0.001(2) O32 0.070(3) 0.104(3) 0.077(3) 0.000(2) 0.022(2) 0.004(2) O3 0.068(3) 0.106(3) 0.059(2) -0.011(2) 0.009(2) -0.004(2) O15 0.095(3) 0.098(3) 0.066(3) 0.006(2) 0.025(2) 0.022(3) O29 0.080(3) 0.097(3) 0.078(3) -0.002(2) 0.025(2) 0.000(2) O21 0.063(3) 0.141(4) 0.082(3) -0.015(3) 0.004(2) 0.021(3) O22 0.092(4) 0.099(3) 0.094(3) 0.008(3) 0.038(3) 0.001(3) C014 0.053(5) 0.073(6) 0.041(4) 0.000 0.007(3) 0.000 O11 0.057(2) 0.103(3) 0.085(3) 0.006(2) 0.002(2) -0.004(2) O34 0.064(3) 0.110(3) 0.080(3) -0.010(2) 0.016(2) -0.010(2) O17 0.066(3) 0.121(4) 0.083(3) -0.011(3) 0.014(2) 0.001(3) C018 0.045(4) 0.068(6) 0.049(4) 0.000 0.003(4) 0.000 C019 0.038(4) 0.081(7) 0.065(5) 0.000 0.007(4) 0.000 O23 0.095(3) 0.130(4) 0.078(3) 0.016(3) 0.030(3) 0.006(3) O10 0.089(3) 0.103(4) 0.071(3) -0.015(3) 0.017(3) -0.007(3) C01C 0.057(4) 0.089(5) 0.056(3) -0.020(3) 0.019(3) -0.014(4) C01D 0.038(4) 0.083(7) 0.068(6) 0.000 -0.004(4) 0.000 C01E 0.052(3) 0.089(5) 0.054(3) -0.018(3) 0.011(3) -0.009(4) C01G 0.052(3) 0.088(5) 0.051(3) -0.006(3) 0.003(3) -0.012(3) C01H 0.054(3) 0.087(5) 0.052(3) 0.003(3) 0.001(3) -0.006(3) C25 0.058(4) 0.093(5) 0.052(3) 0.002(3) 0.010(3) 0.008(3) C01J 0.069(4) 0.084(5) 0.057(3) 0.000(3) 0.005(3) 0.004(3) C21 0.057(4) 0.087(4) 0.050(3) 0.008(3) 0.005(3) -0.008(3) C20 0.061(4) 0.103(5) 0.062(4) -0.004(3) 0.010(3) -0.001(3) C74 0.048(3) 0.117(6) 0.057(4) -0.005(4) 0.005(3) -0.004(4) C01N 0.053(3) 0.071(4) 0.068(4) -0.003(3) 0.011(3) -0.004(3) C01P 0.062(4) 0.095(5) 0.064(4) -0.019(3) 0.022(3) -0.013(3) C23 0.060(4) 0.091(5) 0.056(3) 0.002(3) 0.007(3) -0.007(3) C140 0.062(3) 0.079(4) 0.083(4) 0.007(3) 0.025(3) -0.012(3) C01S 0.053(4) 0.075(4) 0.073(4) -0.009(3) 0.009(3) 0.002(3) C26 0.064(4) 0.075(4) 0.056(3) 0.000(3) 0.014(3) 0.006(3) C01U 0.050(3) 0.086(4) 0.068(4) -0.006(3) 0.001(3) 0.003(3) C56 0.073(4) 0.095(5) 0.055(3) -0.001(3) 0.018(3) -0.002(4) C01W 0.061(4) 0.093(5) 0.062(3) 0.000(3) 0.011(3) 0.005(3) C22 0.047(3) 0.086(4) 0.070(4) 0.002(3) 0.009(3) 0.001(3) C141 0.054(3) 0.078(4) 0.077(3) 0.001(3) 0.013(3) -0.004(3) C01Z 0.056(3) 0.086(5) 0.066(4) 0.002(3) 0.010(3) -0.001(3) C34 0.074(4) 0.086(5) 0.088(5) 0.019(4) 0.012(4) -0.005(4) C31 0.059(4) 0.088(5) 0.057(3) 0.000(3) 0.010(3) 0.011(3) C41 0.066(4) 0.094(5) 0.068(4) -0.003(4) -0.011(3) -0.012(4) C023 0.058(4) 0.118(6) 0.059(4) -0.005(4) 0.006(3) 0.018(4) C32 0.074(4) 0.091(5) 0.063(4) 0.007(3) 0.021(3) 0.001(3) C24 0.048(3) 0.097(5) 0.065(4) 0.007(3) 0.008(3) 0.004(3) C143 0.062(4) 0.103(6) 0.067(4) -0.005(4) -0.016(3) -0.012(4) C135 0.072(4) 0.079(4) 0.071(4) -0.006(3) 0.005(3) 0.000(3) C142 0.066(4) 0.078(4) 0.080(4) 0.003(3) 0.009(3) -0.006(3) C12 0.067(4) 0.081(4) 0.081(4) -0.008(3) 0.009(3) -0.007(3) C93 0.058(4) 0.075(4) 0.089(4) -0.011(3) 0.024(3) -0.006(3) C02C 0.075(4) 0.073(4) 0.057(3) 0.000(3) 0.018(3) -0.006(3) C02D 0.060(4) 0.102(6) 0.106(6) -0.011(5) 0.017(4) 0.006(4) C02E 0.055(4) 0.090(5) 0.078(4) -0.017(4) 0.020(3) 0.000(3) C75 0.054(4) 0.133(6) 0.067(4) 0.015(4) 0.014(3) 0.013(4) C55 0.086(5) 0.092(5) 0.055(3) -0.003(3) 0.013(3) -0.012(4) C16 0.067(4) 0.082(5) 0.066(4) -0.008(3) 0.007(3) -0.002(3) C94 0.071(4) 0.087(5) 0.089(5) -0.015(4) 0.029(4) 0.003(4) C73 0.065(4) 0.106(6) 0.079(4) 0.015(4) 0.025(3) 0.012(4) C86 0.049(4) 0.143(6) 0.064(4) -0.020(4) 0.006(3) -0.005(4) C02L 0.077(4) 0.081(4) 0.069(4) -0.004(3) 0.006(3) -0.001(4) C87 0.043(3) 0.114(5) 0.077(4) -0.032(4) 0.002(3) -0.014(3) C02N 0.057(4) 0.106(5) 0.075(4) -0.015(4) -0.005(3) 0.007(4) C13 0.059(3) 0.089(4) 0.091(4) 0.003(3) -0.002(3) 0.001(3) C17 0.057(4) 0.104(5) 0.069(4) -0.002(4) -0.004(3) -0.001(4) C02Q 0.045(3) 0.134(6) 0.058(3) 0.001(4) 0.008(3) 0.006(4) C81 0.055(4) 0.135(6) 0.050(3) 0.001(4) 0.002(3) 0.012(4) C92 0.059(4) 0.103(5) 0.085(4) 0.005(4) 0.021(4) -0.006(4) C83 0.047(3) 0.128(6) 0.067(4) -0.009(4) 0.009(3) 0.004(4) C02U 0.063(4) 0.087(5) 0.087(4) -0.013(4) 0.024(4) 0.000(3) C28 0.062(4) 0.109(6) 0.065(4) -0.007(4) 0.011(3) 0.013(4) C02W 0.067(4) 0.103(5) 0.061(4) -0.003(3) 0.005(3) -0.008(4) C02X 0.062(4) 0.099(5) 0.065(4) -0.007(3) 0.008(3) -0.013(4) C02Y 0.067(4) 0.112(6) 0.078(4) 0.004(4) 0.021(3) 0.014(4) C30 0.100(5) 0.076(4) 0.064(4) 0.006(3) 0.028(4) 0.005(4) C91 0.065(4) 0.110(6) 0.087(5) 0.009(4) 0.017(4) -0.009(4) C031 0.079(5) 0.094(6) 0.064(4) 0.017(4) -0.001(3) -0.004(4) C90 0.062(4) 0.116(6) 0.081(4) -0.019(4) 0.015(3) -0.022(4) C033 0.051(4) 0.101(5) 0.092(5) -0.002(4) 0.011(3) -0.001(3) C36 0.085(5) 0.085(5) 0.088(5) -0.003(4) -0.010(4) -0.003(4) C96 0.068(4) 0.119(6) 0.091(5) 0.002(4) 0.026(4) 0.006(4) C18 0.064(4) 0.110(5) 0.049(3) 0.000(3) -0.001(3) -0.001(4) C037 0.072(4) 0.123(6) 0.082(5) 0.012(4) 0.040(4) -0.002(4) C038 0.084(5) 0.104(6) 0.125(6) -0.019(5) 0.055(5) -0.017(4) C35 0.095(5) 0.072(5) 0.096(5) 0.006(4) -0.001(4) -0.005(4) C19 0.059(4) 0.123(6) 0.059(4) -0.003(4) -0.003(3) 0.007(4) C03B 0.078(5) 0.103(5) 0.073(4) -0.028(4) 0.021(4) -0.022(4) C03C 0.085(5) 0.101(5) 0.062(4) -0.005(3) 0.001(3) 0.004(4) C88 0.051(4) 0.139(7) 0.073(4) -0.014(4) 0.003(3) -0.021(4) C03E 0.075(4) 0.138(7) 0.051(4) 0.000(4) 0.012(3) 0.018(5) C11 0.065(4) 0.103(6) 0.096(5) -0.003(4) 0.007(4) -0.009(4) C29 0.063(4) 0.094(5) 0.077(4) 0.014(4) 0.012(3) 0.018(4) C15 0.067(4) 0.091(5) 0.072(4) 0.001(3) -0.003(3) -0.007(4) C03I 0.053(4) 0.135(6) 0.074(4) -0.021(4) 0.014(3) -0.005(4) C03J 0.063(4) 0.080(5) 0.091(5) -0.001(4) -0.008(3) -0.001(3) C14 0.071(4) 0.103(5) 0.087(4) 0.006(4) -0.006(3) 0.001(4) C54 0.077(4) 0.134(6) 0.060(4) 0.013(4) 0.008(4) -0.006(4) C03N 0.088(5) 0.090(5) 0.098(5) -0.038(4) 0.047(4) -0.015(4) C95 0.085(5) 0.105(6) 0.088(5) -0.004(4) 0.030(4) 0.008(4) C03P 0.090(5) 0.136(7) 0.054(4) -0.005(4) 0.004(4) -0.020(5) C124 0.087(5) 0.081(5) 0.079(4) -0.012(4) -0.020(4) -0.017(4) C62 0.108(6) 0.085(6) 0.081(5) 0.009(4) -0.010(4) -0.022(5) C82 0.054(4) 0.159(7) 0.063(4) -0.014(4) 0.008(3) -0.008(4) C57 0.076(5) 0.119(6) 0.071(4) -0.003(4) 0.020(4) -0.003(4) C5 0.067(4) 0.205(7) 0.057(4) -0.016(5) 0.004(3) -0.007(5) C85 0.053(4) 0.189(8) 0.052(4) -0.002(4) 0.000(3) 0.001(4) C03W 0.048(4) 0.136(7) 0.077(4) 0.003(4) 0.013(4) -0.005(4) C03X 0.093(5) 0.144(7) 0.074(4) -0.001(4) 0.043(4) 0.002(5) C03Y 0.071(4) 0.105(6) 0.077(5) -0.008(4) -0.012(3) 0.003(4) C03Z 0.097(6) 0.176(9) 0.056(4) -0.026(5) 0.028(4) -0.035(6) C040 0.084(5) 0.108(6) 0.083(4) 0.008(4) 0.045(4) 0.002(4) C041 0.084(5) 0.149(7) 0.066(5) -0.033(5) 0.028(4) -0.018(5) C66 0.090(5) 0.087(5) 0.080(4) 0.003(4) 0.007(4) 0.005(4) C67 0.084(5) 0.072(5) 0.097(5) 0.006(4) -0.017(4) -0.018(4) C044 0.092(6) 0.151(7) 0.078(5) -0.019(5) 0.041(4) -0.015(5) C77 0.092(5) 0.141(8) 0.096(6) 0.046(5) 0.036(5) 0.052(5) C53 0.073(5) 0.182(8) 0.067(4) 0.025(5) 0.015(4) -0.014(5) C144 0.069(5) 0.159(8) 0.068(4) -0.013(5) -0.008(4) 0.003(5) C116 0.126(7) 0.125(7) 0.070(5) 0.007(5) -0.009(5) 0.037(6) C79 0.099(5) 0.151(7) 0.109(5) 0.022(5) 0.054(5) 0.004(5) C04C 0.108(7) 0.153(8) 0.095(6) -0.006(5) 0.052(5) -0.021(6) C04D 0.055(4) 0.121(7) 0.158(8) -0.021(6) 0.035(5) -0.012(4) C89 0.049(4) 0.204(9) 0.080(5) -0.005(5) 0.014(4) 0.003(5) C109 0.081(4) 0.079(4) 0.101(4) -0.007(3) -0.014(4) -0.008(3) C84 0.055(4) 0.232(10) 0.065(4) 0.012(5) 0.006(3) 0.020(5) C72 0.086(5) 0.138(7) 0.080(5) 0.030(5) 0.022(4) 0.041(5) C3 0.104(5) 0.199(6) 0.080(4) -0.013(4) 0.009(4) -0.020(5) C80 0.061(4) 0.168(7) 0.063(4) -0.001(4) 0.017(3) 0.007(4) C45 0.092(6) 0.124(7) 0.094(5) 0.018(5) 0.024(4) 0.032(5) C04L 0.070(4) 0.100(5) 0.100(5) 0.000(4) 0.036(4) -0.016(4) C76 0.070(4) 0.174(9) 0.066(4) 0.030(5) 0.015(4) 0.021(5) C04N 0.105(6) 0.137(7) 0.088(5) -0.014(5) 0.044(5) -0.012(5) C46 0.119(7) 0.115(7) 0.160(9) 0.029(7) 0.038(7) 0.034(6) C108 0.069(4) 0.095(5) 0.116(5) -0.007(4) -0.024(4) -0.011(4) C42 0.119(5) 0.088(5) 0.090(5) 0.002(4) -0.020(4) -0.019(4) C44 0.074(5) 0.135(7) 0.146(7) 0.044(6) 0.018(5) 0.048(5) C04T 0.110(6) 0.148(8) 0.096(6) -0.006(5) 0.055(5) -0.016(5) C52 0.107(7) 0.163(8) 0.064(4) 0.004(5) 0.026(4) -0.016(6) C40 0.165(7) 0.105(6) 0.089(5) -0.012(4) -0.005(5) -0.016(5) C04W 0.107(6) 0.140(8) 0.106(6) -0.001(5) 0.057(5) 0.003(6) C101 0.081(5) 0.127(6) 0.123(6) 0.026(5) -0.028(4) -0.004(5) C63 0.123(8) 0.090(7) 0.141(8) 0.011(5) -0.041(6) 0.005(5) C39 0.142(6) 0.099(5) 0.081(5) 0.006(4) -0.026(4) -0.013(5) C114 0.181(9) 0.080(6) 0.126(7) 0.014(5) 0.018(6) 0.016(6) C50 0.111(7) 0.250(14) 0.090(6) 0.045(8) 0.032(6) -0.014(9) C65 0.111(7) 0.113(8) 0.132(7) -0.009(6) -0.017(6) 0.007(6) C129 0.067(5) 0.140(9) 0.289(15) 0.008(9) 0.019(7) -0.037(6) C134 0.147(8) 0.196(9) 0.108(7) 0.060(7) 0.040(6) 0.030(7) C60 0.154(9) 0.195(11) 0.072(5) -0.015(6) 0.047(6) -0.037(8) C43 0.108(7) 0.204(11) 0.114(7) 0.075(7) 0.032(5) 0.059(7) C7 0.167(7) 0.148(7) 0.101(6) -0.004(5) 0.015(5) -0.010(6) C37 0.100(5) 0.130(6) 0.169(7) 0.009(5) -0.005(5) -0.016(5) C121 0.140(7) 0.160(7) 0.130(6) 0.029(6) 0.059(6) 0.040(6) C126 0.045(4) 0.146(8) 0.226(12) 0.033(8) -0.002(6) 0.015(5) C120 0.101(7) 0.166(10) 0.236(13) -0.034(9) 0.095(9) -0.009(6) C64 0.123(6) 0.089(5) 0.150(7) -0.002(5) -0.013(5) -0.003(5) C68 0.094(6) 0.239(11) 0.145(8) 0.047(7) 0.060(6) 0.046(7) C122 0.107(5) 0.193(7) 0.128(5) 0.014(5) 0.046(5) 0.029(5) C133 0.171(11) 0.205(13) 0.163(10) -0.001(9) 0.110(9) -0.020(9) C107 0.127(8) 0.239(13) 0.117(7) -0.027(8) 0.069(7) -0.020(8) C105 0.177(10) 0.193(10) 0.118(7) -0.010(7) -0.044(7) 0.059(8) C106 0.108(7) 0.213(12) 0.158(9) -0.009(8) 0.065(7) 0.026(8) C71 0.261(13) 0.103(7) 0.170(10) 0.036(7) 0.039(9) 0.001(8) C130 0.193(8) 0.161(7) 0.209(8) 0.011(7) 0.039(6) -0.013(7) C69 0.116(7) 0.249(12) 0.104(7) -0.036(7) -0.018(6) 0.015(8) C6 0.164(9) 0.204(10) 0.124(7) -0.019(7) 0.084(7) -0.023(8) C10 0.264(13) 0.161(10) 0.100(7) -0.038(6) 0.015(7) -0.069(9) C58 0.242(13) 0.242(12) 0.109(7) -0.041(8) 0.090(8) -0.073(10) C51 0.213(13) 0.198(11) 0.179(11) 0.087(9) 0.067(9) 0.061(10) C103 0.190(11) 0.125(8) 0.191(10) -0.011(7) 0.025(9) 0.041(8) C38 0.093(6) 0.140(8) 0.251(11) -0.006(8) -0.037(7) -0.004(6) C78 0.055(7) 0.161(15) 0.100(9) 0.000(10) 0.007(7) -0.024(9) C33 0.136(8) 0.174(9) 0.212(10) -0.050(8) -0.027(8) 0.000(7) C48 0.200(11) 0.300(14) 0.111(7) 0.074(8) 0.067(8) -0.022(10) C61 0.214(12) 0.248(12) 0.139(9) 0.014(8) 0.091(9) -0.063(10) C49 0.179(11) 0.271(13) 0.096(7) 0.045(8) 0.000(7) -0.036(10) C4 0.173(9) 0.297(12) 0.090(6) 0.007(7) 0.024(6) -0.052(9) C112 0.173(9) 0.153(8) 0.142(8) 0.016(7) -0.054(7) -0.017(7) C8 0.267(14) 0.185(10) 0.113(7) -0.018(7) 0.047(8) -0.033(10) C125 0.267(13) 0.206(11) 0.236(12) -0.016(10) 0.074(10) 0.005(10) C131 0.104(7) 0.204(10) 0.238(11) 0.024(9) 0.005(7) -0.025(7) C9 0.196(11) 0.249(11) 0.177(10) -0.033(9) 0.004(9) -0.017(10) C123 0.221(11) 0.193(10) 0.209(11) 0.039(9) 0.033(9) -0.034(9) C97 0.193(9) 0.174(9) 0.200(9) 0.031(8) 0.103(8) -0.003(8) C102 0.194(10) 0.203(10) 0.139(8) 0.047(8) 0.017(8) 0.016(9) C113 0.203(12) 0.274(13) 0.198(11) 0.084(10) 0.091(9) 0.133(11) C118 0.098(11) 0.184(16) 0.112(12) 0.006(12) -0.003(9) 0.050(12) C59 0.270(14) 0.266(13) 0.096(7) 0.029(8) 0.071(8) 0.038(12) C145 0.114(11) 0.136(12) 0.101(10) 0.033(9) -0.002(8) 0.023(9) C1 0.163(9) 0.287(12) 0.140(8) 0.026(9) -0.004(7) 0.032(9) C2 0.301(12) 0.223(11) 0.098(7) -0.029(8) 0.009(8) -0.020(10) C117 0.270(11) 0.098(7) 0.176(9) 0.008(7) 0.028(9) 0.044(8) C115 0.213(11) 0.148(9) 0.264(12) 0.021(9) 0.064(9) -0.020(9) C132 0.088(9) 0.130(10) 0.145(10) 0.014(9) 0.018(8) 0.013(8) C110 0.103(9) 0.123(9) 0.113(9) 0.034(8) -0.008(7) 0.010(8) C128 0.098(9) 0.116(9) 0.114(9) 0.019(8) 0.008(8) 0.013(8) C111 0.127(10) 0.149(11) 0.112(10) 0.016(9) 0.004(8) 0.020(9) C138 0.214(11) 0.161(9) 0.294(13) 0.031(10) 0.010(10) -0.035(9) C70 0.071(10) 0.178(13) 0.113(11) -0.010(10) -0.003(8) -0.016(9) C136 0.193(17) 0.123(13) 0.093(10) 0.029(10) 0.002(11) 0.062(13) C137 0.138(16) 0.118(15) 0.136(16) -0.032(13) 0.014(12) 0.006(13) C127 0.119(10) 0.175(12) 0.155(11) 0.022(10) 0.029(9) 0.033(10) C47 0.154(10) 0.205(11) 0.168(11) 0.007(10) 0.037(9) 0.030(10) C119 0.098(8) 0.184(11) 0.142(9) 0.012(9) 0.038(8) 0.045(8) Na2 0.159(4) 0.256(6) 0.150(4) -0.025(4) 0.045(3) 0.001(4) Na1 0.139(4) 0.227(5) 0.167(4) -0.006(4) 0.043(3) -0.010(3) O1 0.234(10) 0.198(8) 0.159(7) 0.030(6) 0.076(7) 0.008(7) O12 0.163(7) 0.127(5) 0.212(8) -0.033(5) -0.028(6) 0.041(5) C104 0.122(10) 0.175(12) 0.118(10) 0.016(9) 0.046(8) 0.043(10) C139 0.120(10) 0.201(11) 0.166(11) 0.011(10) 0.054(9) 0.020(10) C27 0.128(11) 0.181(12) 0.149(11) 0.035(10) 0.026(9) 0.036(10) O2 0.165(7) 0.166(7) 0.196(8) -0.030(6) 0.079(6) -0.030(5) O36 0.224(10) 0.245(11) 0.175(8) -0.008(7) 0.056(8) -0.020(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 Ti2 3.2750(16) . ? Ti1 O19 2.105(4) . ? Ti1 O18 2.120(4) . ? Ti1 O20 2.138(4) . ? Ti1 O16 1.841(4) . ? Ti1 O4 1.815(4) . ? Ti1 O00Q 1.851(4) . ? Ti5 Ti6 3.1578(15) . ? Ti5 O26 2.122(5) . ? Ti5 O30 1.879(4) . ? Ti5 O25 2.091(4) . ? Ti5 O00M 2.136(4) . ? Ti5 O00N 1.796(4) . ? Ti5 O00X 1.850(4) . ? Ti8 Ti7 3.2956(16) . ? Ti8 O5 2.137(4) 2_656 ? Ti8 O6 2.148(4) . ? Ti8 O31 1.879(4) . ? Ti8 O7 2.107(4) . ? Ti8 O9 1.828(4) . ? Ti8 O8 1.804(4) . ? Ti2 Ti3 3.1198(16) . ? Ti2 O20 2.000(4) . ? Ti2 O00Q 2.220(4) . ? Ti2 O00T 1.972(4) . ? Ti2 O24 1.873(4) . ? Ti2 O22 2.204(5) . ? Ti2 O23 1.754(5) . ? Ti4 Ti3 3.1455(16) . ? Ti4 O28 2.080(4) . ? Ti4 O27 2.121(4) . ? Ti4 O33 2.124(4) . ? Ti4 O00T 1.873(4) . ? Ti4 O00U 1.791(4) . ? Ti4 O13 1.834(4) . ? Ti6 Ti7 3.1227(17) . ? Ti6 O31 1.880(4) . ? Ti6 O30 2.034(4) . ? Ti6 O00M 2.014(4) . ? Ti6 O11 1.769(4) . ? Ti6 O34 2.097(5) . ? Ti6 O10 1.989(5) . ? Ti3 O33 2.010(4) . ? Ti3 O00Q 1.886(4) . ? Ti3 O00T 2.021(4) . ? Ti3 O15 1.761(4) . ? Ti3 O29 2.106(5) . ? Ti3 O21 1.964(6) . ? Ti7 O6 1.986(4) . ? Ti7 O31 2.224(4) . ? Ti7 O30 1.973(4) . ? Ti7 O32 2.201(5) . ? Ti7 O3 1.867(4) . ? Ti7 O17 1.745(5) . ? O19 C014 1.275(5) . ? O18 C018 1.254(5) . ? O5 C019 1.261(5) . ? O6 C74 1.380(8) . ? O20 C26 1.407(7) . ? O28 C01E 1.253(7) . ? O16 C01G 1.364(6) . ? O4 C141 1.372(7) . ? O26 C01C 1.223(8) . ? O25 C01E 1.251(8) . ? O27 C01C 1.275(8) . ? O00M C01P 1.411(7) . ? O00N C93 1.351(7) . ? O33 C02E 1.394(7) . ? O7 C01D 1.262(5) . ? O9 C143 1.413(7) . ? O8 C031 1.319(8) . ? O00U C037 1.364(8) . ? O24 C22 1.384(7) . ? O24 Na1 2.767(7) . ? O13 C56 1.368(7) . ? O00X C87 1.358(8) . ? O32 C03E 1.247(7) . ? O3 C023 1.388(7) . ? O3 Na2 2.748(8) . ? O15 C01H 1.374(7) . ? O29 Na1 2.637(7) . ? O21 C03W 1.254(9) . ? O22 C03W 1.277(8) . ? C014 C018 1.485(12) . ? O11 C17 1.350(7) . ? O34 Na2 2.669(7) . ? C019 C01D 1.528(13) . ? O10 C03E 1.247(8) . ? C01C C01E 1.564(9) . ? C01G C01J 1.398(8) . ? C01G C135 1.407(9) . ? C01H C01N 1.357(8) . ? C01H C01Z 1.390(9) . ? C25 C26 1.390(8) . ? C25 C24 1.520(9) . ? C25 C28 1.426(9) . ? C01J C02C 1.494(9) . ? C01J C03J 1.411(9) . ? C21 C20 1.392(8) . ? C21 C22 1.396(8) . ? C21 C24 1.508(8) . ? C20 H20 0.9500 . ? C20 C19 1.414(9) . ? C74 C75 1.401(9) . ? C74 C73 1.393(10) . ? C01N C01U 1.515(8) . ? C01N C02N 1.416(9) . ? C01P C02X 1.392(9) . ? C01P C03B 1.406(9) . ? C23 C01W 1.505(9) . ? C23 C22 1.394(8) . ? C23 C18 1.386(8) . ? C140 C141 1.395(9) . ? C140 C34 1.345(9) . ? C140 C32 1.557(9) . ? C01S C01U 1.507(9) . ? C01S C02E 1.383(9) . ? C01S C033 1.408(9) . ? C26 C31 1.390(9) . ? C01U H01A 0.9900 . ? C01U H01B 0.9900 . ? C56 C55 1.384(9) . ? C56 C57 1.393(9) . ? C01W H01C 0.9900 . ? C01W H01D 0.9900 . ? C01W C55 1.525(9) . ? C141 C142 1.378(9) . ? C01Z C02C 1.487(9) . ? C01Z C03C 1.417(9) . ? C34 H34 0.9500 . ? C34 C35 1.398(10) . ? C31 C32 1.515(9) . ? C31 C30 1.423(9) . ? C41 C143 1.378(9) . ? C41 C11 1.512(10) . ? C41 C42 1.388(10) . ? C023 C81 1.396(10) . ? C023 C83 1.432(10) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C143 C124 1.407(10) . ? C135 C02L 1.490(9) . ? C135 C109 1.437(9) . ? C142 C02L 1.528(9) . ? C142 C36 1.390(9) . ? C12 C13 1.383(9) . ? C12 C17 1.428(9) . ? C12 C11 1.505(10) . ? C93 C94 1.377(9) . ? C93 C92 1.414(9) . ? C02C H02A 0.9900 . ? C02C H02B 0.9900 . ? C02D C033 1.356(10) . ? C02D C038 1.386(11) . ? C02D C04D 1.571(10) . ? C02E C02U 1.419(9) . ? C75 C02Q 1.523(10) . ? C75 C76 1.420(10) . ? C55 C54 1.374(9) . ? C16 C17 1.379(9) . ? C16 C02W 1.505(9) . ? C16 C15 1.406(8) . ? C94 C03N 1.507(9) . ? C94 C95 1.396(10) . ? C73 C02Y 1.559(10) . ? C73 C72 1.378(10) . ? C86 C87 1.425(10) . ? C86 C03I 1.554(9) . ? C86 C85 1.377(10) . ? C02L H02C 0.9900 . ? C02L H02D 0.9900 . ? C87 C88 1.385(9) . ? C02N H02N 0.9500 . ? C02N C03Y 1.388(10) . ? C13 H13 0.9500 . ? C13 C14 1.383(10) . ? C02Q H02E 0.9900 . ? C02Q H02F 0.9900 . ? C02Q C81 1.481(9) . ? C81 C80 1.418(9) . ? C92 C91 1.413(9) . ? C92 C90 1.500(9) . ? C83 C03I 1.472(10) . ? C83 C82 1.399(9) . ? C02U C038 1.425(10) . ? C02U C04L 1.524(10) . ? C28 H28 0.9500 . ? C28 C29 1.396(10) . ? C02W H02G 0.9900 . ? C02W H02H 0.9900 . ? C02W C02X 1.498(9) . ? C02X C03P 1.415(10) . ? C02Y H02I 0.9900 . ? C02Y H02J 0.9900 . ? C02Y C66 1.496(10) . ? C30 H30 0.9500 . ? C30 C29 1.389(10) . ? C91 H91 0.9500 . ? C91 C96 1.412(10) . ? C031 C62 1.426(10) . ? C031 C66 1.420(10) . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C90 C88 1.507(10) . ? C033 H033 0.9500 . ? C36 H36 0.9500 . ? C36 C35 1.393(10) . ? C96 C95 1.394(10) . ? C96 C79 1.497(11) . ? C18 H18 0.9500 . ? C18 C19 1.376(9) . ? C037 C03X 1.405(10) . ? C037 C040 1.381(10) . ? C038 H038 0.9500 . ? C35 C114 1.571(12) . ? C19 C144 1.546(9) . ? C03B C03N 1.523(10) . ? C03B C041 1.393(10) . ? C03C H03C 0.9500 . ? C03C C03Y 1.408(10) . ? C88 C89 1.423(10) . ? C03E H03E 0.9500 . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C29 C45 1.546(10) . ? C15 H15 0.9500 . ? C15 C14 1.380(10) . ? C03I H03A 0.9900 . ? C03I H03B 0.9900 . ? C03J H03J 0.9500 . ? C03J C108 1.383(10) . ? C14 C101 1.564(10) . ? C54 H54 0.9500 . ? C54 C53 1.367(10) . ? C03N H03D 0.9900 . ? C03N H03F 0.9900 . ? C95 H95 0.9500 . ? C03P H03P 0.9500 . ? C03P C03Z 1.373(11) . ? C124 C67 1.496(10) . ? C124 C39 1.454(11) . ? C62 C67 1.490(11) . ? C62 C63 1.350(11) . ? C82 H82 0.9500 . ? C82 C5 1.393(11) . ? C57 C044 1.529(10) . ? C57 C52 1.414(10) . ? C5 C3 1.511(11) . ? C5 C80 1.410(11) . ? C85 H85 0.9500 . ? C85 C84 1.407(10) . ? C03W H03W 0.9500 . ? C03X C044 1.449(11) . ? C03X C04N 1.382(10) . ? C03Y C116 1.542(10) . ? C03Z C041 1.400(12) . ? C03Z C60 1.555(11) . ? C040 C04L 1.543(10) . ? C040 C04T 1.389(10) . ? C041 H041 0.9500 . ? C66 C65 1.350(11) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C044 H04A 0.9900 . ? C044 H04B 0.9900 . ? C77 C72 1.402(11) . ? C77 C76 1.367(11) . ? C77 C121 1.520(12) . ? C53 C52 1.374(11) . ? C53 C50 1.552(12) . ? C144 C69 1.448(12) . ? C144 C78 1.460(17) . ? C144 C145 1.660(17) . ? C144 C70 1.486(9) . ? C144 C137 1.63(3) . ? C116 C105 1.460(13) . ? C116 C102 1.517(16) . ? C116 C118 1.61(2) . ? C116 C136 1.36(2) . ? C79 C68 1.504(12) . ? C79 C6 1.478(13) . ? C79 C97 1.532(14) . ? C04C C04N 1.390(11) . ? C04C C04T 1.423(11) . ? C04C C04W 1.579(12) . ? C04D C129 1.528(12) . ? C04D C126 1.519(13) . ? C04D C120 1.479(13) . ? C89 H89 0.9500 . ? C89 C84 1.385(11) . ? C109 H109 0.9500 . ? C109 C108 1.373(10) . ? C84 C122 1.536(12) . ? C72 H72 0.9500 . ? C3 C4 1.470(14) . ? C3 C1 1.517(16) . ? C3 C2 1.401(16) . ? C80 H80 0.9500 . ? C45 C46 1.531(12) . ? C45 C44 1.509(12) . ? C45 C43 1.549(12) . ? C04L H04C 0.9900 . ? C04L H04D 0.9900 . ? C76 H76 0.9500 . ? C04N H04N 0.9500 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C108 C37 1.541(12) . ? C42 H42 0.9500 . ? C42 C40 1.445(11) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C04T H04T 0.9500 . ? C52 H52 0.9500 . ? C40 C39 1.372(11) . ? C40 C7 1.594(13) . ? C04W C133 1.455(14) . ? C04W C107 1.557(12) . ? C04W C106 1.488(13) . ? C101 C112 1.440(13) . ? C101 C132 1.71(2) . ? C101 C110 1.47(2) . ? C101 C128 1.42(2) . ? C101 C111 1.71(2) . ? C63 H63 0.9500 . ? C63 C64 1.359(12) . ? C39 H39 0.9500 . ? C114 C103 1.578(16) . ? C114 C117 1.458(15) . ? C114 C115 1.525(18) . ? C50 C51 1.413(17) . ? C50 C48 1.535(15) . ? C50 C49 1.560(16) . ? C65 H65 0.9500 . ? C65 C64 1.404(12) . ? C129 H12A 0.9800 . ? C129 H12B 0.9800 . ? C129 H12C 0.9800 . ? C134 H13A 0.9800 . ? C134 H13B 0.9800 . ? C134 H13C 0.9800 . ? C134 C121 1.532(14) . ? C60 C58 1.444(14) . ? C60 C61 1.479(15) . ? C60 C59 1.614(17) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C7 C10 1.444(9) . ? C7 C8 1.488(9) . ? C7 C9 1.461(9) . ? C37 C38 1.532(14) . ? C37 C33 1.450(17) . ? C37 C131 1.525(17) . ? C121 C71 1.508(16) . ? C121 C113 1.568(16) . ? C126 H12D 0.9800 . ? C126 H12E 0.9800 . ? C126 H12F 0.9800 . ? C120 H12G 0.9800 . ? C120 H12H 0.9800 . ? C120 H12I 0.9800 . ? C64 C130 1.625(17) . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C122 C127 1.47(2) . ? C122 C47 1.468(10) . ? C122 C119 1.394(19) . ? C122 C104 1.442(10) . ? C122 C139 1.457(10) . ? C122 C27 1.58(3) . ? C133 H13D 0.9800 . ? C133 H13E 0.9800 . ? C133 H13F 0.9800 . ? C107 H10A 0.9800 . ? C107 H10B 0.9800 . ? C107 H10C 0.9800 . ? C105 H10D 0.9800 . ? C105 H10E 0.9800 . ? C105 H10F 0.9800 . ? C106 H10G 0.9800 . ? C106 H10H 0.9800 . ? C106 H10I 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C130 C125 1.483(9) . ? C130 C123 1.478(19) . ? C130 C138 1.52(2) . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C10 H10J 0.9800 . ? C10 H10K 0.9800 . ? C10 H10L 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C103 H10M 0.9800 . ? C103 H10N 0.9800 . ? C103 H10O 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C112 H11C 0.9800 . ? C112 H11D 0.9800 . ? C112 H11E 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C125 H12J 0.9800 . ? C125 H12K 0.9800 . ? C125 H12L 0.9800 . ? C131 H13G 0.9800 . ? C131 H13H 0.9800 . ? C131 H13I 0.9800 . ? C9 H9A 0.9796 . ? C9 H9B 0.9805 . ? C9 H9C 0.9800 . ? C123 H12M 0.9803 . ? C123 H12N 0.9797 . ? C123 H12O 0.9798 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C102 H10P 0.9800 . ? C102 H10Q 0.9800 . ? C102 H10R 0.9800 . ? C113 H11F 0.9800 . ? C113 H11G 0.9800 . ? C113 H11H 0.9800 . ? C118 H11I 0.9800 . ? C118 H11J 0.9800 . ? C118 H11K 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C145 H14A 0.9800 . ? C145 H14B 0.9800 . ? C145 H14C 0.9800 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C117 H11L 0.9800 . ? C117 H11M 0.9800 . ? C117 H11N 0.9800 . ? C115 H11O 0.9800 . ? C115 H11P 0.9800 . ? C115 H11Q 0.9800 . ? C132 H13J 0.9800 . ? C132 H13K 0.9800 . ? C132 H13L 0.9800 . ? C110 H11R 0.9800 . ? C110 H11S 0.9800 . ? C110 H11T 0.9800 . ? C128 H12P 0.9800 . ? C128 H12Q 0.9800 . ? C128 H12R 0.9800 . ? C111 H11U 0.9800 . ? C111 H11V 0.9800 . ? C111 H11W 0.9800 . ? C138 H13M 0.9800 . ? C138 H13N 0.9800 . ? C138 H13O 0.9800 . ? C70 H70A 0.9801 . ? C70 H70B 0.9798 . ? C70 H70C 0.9800 . ? C136 H13P 0.9800 . ? C136 H13Q 0.9800 . ? C136 H13R 0.9800 . ? C137 H13S 0.9800 . ? C137 H13T 0.9800 . ? C137 H13U 0.9800 . ? C127 H12S 0.9800 . ? C127 H12T 0.9800 . ? C127 H12U 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C119 H11X 0.9800 . ? C119 H11Y 0.9800 . ? C119 H 0.9800 . ? Na2 O1 2.784(11) . ? Na2 O2 2.848(10) . ? Na1 O12 2.799(9) . ? Na1 O36 2.986(12) . ? O1 H1D 0.9832 . ? O1 H1E 0.9784 . ? O12 H12V 1.1032 . ? O12 H12W 1.1125 . ? C104 H10S 0.9800 . ? C104 H10T 0.9800 . ? C104 H10U 0.9800 . ? C139 H13V 0.9800 . ? C139 H13W 0.9800 . ? C139 H13X 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? O2 H2D 0.9102 . ? O2 H2E 0.9102 . ? O36 H36A 1.0057 . ? O36 H36B 1.0008 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O19 Ti1 Ti2 88.17(10) . . ? O19 Ti1 O18 77.00(15) . . ? O19 Ti1 O20 89.59(14) . . ? O18 Ti1 Ti2 119.81(10) . . ? O18 Ti1 O20 85.02(14) . . ? O20 Ti1 Ti2 36.22(11) . . ? O16 Ti1 Ti2 142.86(13) . . ? O16 Ti1 O19 88.39(15) . . ? O16 Ti1 O18 95.29(16) . . ? O16 Ti1 O20 177.84(17) . . ? O16 Ti1 O00Q 102.41(17) . . ? O4 Ti1 Ti2 97.99(13) . . ? O4 Ti1 O19 165.90(18) . . ? O4 Ti1 O18 88.95(17) . . ? O4 Ti1 O20 88.01(16) . . ? O4 Ti1 O16 94.14(17) . . ? O4 Ti1 O00Q 106.14(18) . . ? O00Q Ti1 Ti2 40.47(11) . . ? O00Q Ti1 O19 86.78(16) . . ? O00Q Ti1 O18 155.62(16) . . ? O00Q Ti1 O20 76.68(16) . . ? O26 Ti5 Ti6 117.90(11) . . ? O26 Ti5 O00M 81.98(15) . . ? O30 Ti5 Ti6 37.90(11) . . ? O30 Ti5 O26 155.39(16) . . ? O30 Ti5 O25 91.28(17) . . ? O30 Ti5 O00M 75.64(16) . . ? O25 Ti5 Ti6 81.69(12) . . ? O25 Ti5 O26 77.54(18) . . ? O25 Ti5 O00M 87.63(15) . . ? O00M Ti5 Ti6 39.05(11) . . ? O00N Ti5 Ti6 107.68(13) . . ? O00N Ti5 O26 87.52(19) . . ? O00N Ti5 O30 103.39(19) . . ? O00N Ti5 O25 164.9(2) . . ? O00N Ti5 O00M 92.49(16) . . ? O00N Ti5 O00X 92.81(18) . . ? O00X Ti5 Ti6 139.97(15) . . ? O00X Ti5 O26 96.46(18) . . ? O00X Ti5 O30 104.83(19) . . ? O00X Ti5 O25 86.79(17) . . ? O00X Ti5 O00M 174.40(18) . . ? O5 Ti8 Ti7 89.30(11) 2_656 . ? O5 Ti8 O6 91.05(15) 2_656 . ? O6 Ti8 Ti7 35.46(11) . . ? O31 Ti8 Ti7 40.31(11) . . ? O31 Ti8 O5 88.05(17) . 2_656 ? O31 Ti8 O6 75.76(16) . . ? O31 Ti8 O7 154.09(17) . . ? O7 Ti8 Ti7 117.91(11) . . ? O7 Ti8 O5 76.09(17) . 2_656 ? O7 Ti8 O6 84.06(15) . . ? O9 Ti8 Ti7 143.06(15) . . ? O9 Ti8 O5 88.38(18) . 2_656 ? O9 Ti8 O6 178.43(19) . . ? O9 Ti8 O31 102.76(18) . . ? O9 Ti8 O7 97.21(17) . . ? O8 Ti8 Ti7 98.34(14) . . ? O8 Ti8 O5 164.60(19) . 2_656 ? O8 Ti8 O6 87.60(16) . . ? O8 Ti8 O31 106.4(2) . . ? O8 Ti8 O7 88.51(19) . . ? O8 Ti8 O9 93.34(19) . . ? Ti3 Ti2 Ti1 69.01(4) . . ? O20 Ti2 Ti1 39.17(10) . . ? O20 Ti2 Ti3 107.93(11) . . ? O20 Ti2 O00Q 71.92(14) . . ? O20 Ti2 O22 89.23(17) . . ? O00Q Ti2 Ti1 32.76(10) . . ? O00Q Ti2 Ti3 36.70(10) . . ? O00T Ti2 Ti1 107.22(12) . . ? O00T Ti2 Ti3 39.19(11) . . ? O00T Ti2 O20 146.34(16) . . ? O00T Ti2 O00Q 74.46(15) . . ? O00T Ti2 O22 85.47(17) . . ? O24 Ti2 Ti1 104.02(13) . . ? O24 Ti2 Ti3 111.51(14) . . ? O24 Ti2 O20 93.94(17) . . ? O24 Ti2 O00Q 107.26(17) . . ? O24 Ti2 O00T 94.31(18) . . ? O24 Ti2 O22 174.51(19) . . ? O22 Ti2 Ti1 81.25(13) . . ? O22 Ti2 Ti3 71.61(13) . . ? O22 Ti2 O00Q 77.98(16) . . ? O23 Ti2 Ti1 138.15(19) . . ? O23 Ti2 Ti3 138.29(18) . . ? O23 Ti2 O20 102.9(2) . . ? O23 Ti2 O00Q 158.9(2) . . ? O23 Ti2 O00T 109.1(2) . . ? O23 Ti2 O24 93.3(2) . . ? O23 Ti2 O22 81.6(2) . . ? O28 Ti4 Ti3 82.03(11) . . ? O28 Ti4 O27 77.23(18) . . ? O28 Ti4 O33 87.04(15) . . ? O27 Ti4 Ti3 119.29(12) . . ? O27 Ti4 O33 83.08(16) . . ? O33 Ti4 Ti3 39.13(11) . . ? O00T Ti4 Ti3 37.74(12) . . ? O00T Ti4 O28 91.74(17) . . ? O00T Ti4 O27 156.59(17) . . ? O00T Ti4 O33 75.69(16) . . ? O00U Ti4 Ti3 107.15(15) . . ? O00U Ti4 O28 164.7(2) . . ? O00U Ti4 O27 87.6(2) . . ? O00U Ti4 O33 92.60(18) . . ? O00U Ti4 O00T 103.0(2) . . ? O00U Ti4 O13 93.2(2) . . ? O13 Ti4 Ti3 138.26(14) . . ? O13 Ti4 O28 87.29(18) . . ? O13 Ti4 O27 97.07(18) . . ? O13 Ti4 O33 174.15(19) . . ? O13 Ti4 O00T 103.04(18) . . ? Ti7 Ti6 Ti5 71.74(4) . . ? O31 Ti6 Ti5 115.15(12) . . ? O31 Ti6 Ti7 44.74(12) . . ? O31 Ti6 O30 80.58(16) . . ? O31 Ti6 O00M 152.45(16) . . ? O31 Ti6 O34 87.83(18) . . ? O31 Ti6 O10 87.1(2) . . ? O30 Ti6 Ti5 34.57(12) . . ? O30 Ti6 Ti7 38.12(12) . . ? O30 Ti6 O34 84.15(16) . . ? O00M Ti6 Ti5 41.92(10) . . ? O00M Ti6 Ti7 108.26(11) . . ? O00M Ti6 O30 75.21(16) . . ? O00M Ti6 O34 102.38(18) . . ? O11 Ti6 Ti5 130.33(16) . . ? O11 Ti6 Ti7 157.05(16) . . ? O11 Ti6 O31 112.31(19) . . ? O11 Ti6 O30 160.6(2) . . ? O11 Ti6 O00M 94.55(19) . . ? O11 Ti6 O34 82.1(2) . . ? O11 Ti6 O10 94.9(2) . . ? O34 Ti6 Ti5 85.83(12) . . ? O34 Ti6 Ti7 95.12(13) . . ? O10 Ti6 Ti5 101.21(14) . . ? O10 Ti6 Ti7 85.02(15) . . ? O10 Ti6 O30 100.31(18) . . ? O10 Ti6 O00M 84.56(19) . . ? O10 Ti6 O34 172.59(19) . . ? Ti2 Ti3 Ti4 71.69(4) . . ? O33 Ti3 Ti2 108.44(11) . . ? O33 Ti3 Ti4 41.82(11) . . ? O33 Ti3 O00T 75.23(15) . . ? O33 Ti3 O29 101.99(18) . . ? O00Q Ti3 Ti2 44.71(11) . . ? O00Q Ti3 Ti4 115.71(12) . . ? O00Q Ti3 O33 151.90(17) . . ? O00Q Ti3 O00T 81.19(16) . . ? O00Q Ti3 O29 90.40(18) . . ? O00Q Ti3 O21 84.90(19) . . ? O00T Ti3 Ti2 38.07(11) . . ? O00T Ti3 Ti4 34.56(11) . . ? O00T Ti3 O29 84.08(17) . . ? O15 Ti3 Ti2 155.68(15) . . ? O15 Ti3 Ti4 131.18(15) . . ? O15 Ti3 O33 95.86(18) . . ? O15 Ti3 O00Q 111.11(19) . . ? O15 Ti3 O00T 160.3(2) . . ? O15 Ti3 O29 80.6(2) . . ? O15 Ti3 O21 96.1(2) . . ? O29 Ti3 Ti2 94.93(13) . . ? O29 Ti3 Ti4 85.94(13) . . ? O21 Ti3 Ti2 85.48(15) . . ? O21 Ti3 Ti4 100.89(15) . . ? O21 Ti3 O33 84.56(19) . . ? O21 Ti3 O00T 100.41(18) . . ? O21 Ti3 O29 172.90(19) . . ? Ti6 Ti7 Ti8 69.12(4) . . ? O6 Ti7 Ti8 38.86(10) . . ? O6 Ti7 Ti6 107.56(11) . . ? O6 Ti7 O31 71.99(15) . . ? O6 Ti7 O32 89.55(17) . . ? O31 Ti7 Ti8 33.13(11) . . ? O31 Ti7 Ti6 36.51(11) . . ? O30 Ti7 Ti8 107.08(11) . . ? O30 Ti7 Ti6 39.52(10) . . ? O30 Ti7 O6 145.89(16) . . ? O30 Ti7 O31 73.99(15) . . ? O30 Ti7 O32 86.39(17) . . ? O32 Ti7 Ti8 82.74(12) . . ? O32 Ti7 Ti6 71.34(12) . . ? O32 Ti7 O31 79.03(16) . . ? O3 Ti7 Ti8 103.17(14) . . ? O3 Ti7 Ti6 112.67(15) . . ? O3 Ti7 O6 93.70(18) . . ? O3 Ti7 O31 107.13(17) . . ? O3 Ti7 O30 93.90(18) . . ? O3 Ti7 O32 173.68(18) . . ? O17 Ti7 Ti8 138.62(18) . . ? O17 Ti7 Ti6 138.00(17) . . ? O17 Ti7 O6 103.2(2) . . ? O17 Ti7 O31 159.5(2) . . ? O17 Ti7 O30 109.6(2) . . ? O17 Ti7 O32 81.10(19) . . ? O17 Ti7 O3 92.9(2) . . ? C014 O19 Ti1 114.3(4) . . ? C018 O18 Ti1 114.8(4) . . ? C019 O5 Ti8 115.8(4) . 2_656 ? Ti7 O6 Ti8 105.68(18) . . ? C74 O6 Ti8 128.8(3) . . ? C74 O6 Ti7 125.4(3) . . ? Ti2 O20 Ti1 104.61(16) . . ? C26 O20 Ti1 128.6(3) . . ? C26 O20 Ti2 126.7(3) . . ? C01E O28 Ti4 116.6(4) . . ? C01G O16 Ti1 134.6(4) . . ? Ti8 O31 Ti6 151.6(2) . . ? Ti8 O31 Ti7 106.56(18) . . ? Ti6 O31 Ti7 98.75(17) . . ? C141 O4 Ti1 139.3(4) . . ? C01C O26 Ti5 114.7(4) . . ? Ti5 O30 Ti6 107.53(19) . . ? Ti5 O30 Ti7 145.6(2) . . ? Ti7 O30 Ti6 102.37(17) . . ? C01E O25 Ti5 116.1(4) . . ? C01C O27 Ti4 116.5(4) . . ? Ti6 O00M Ti5 99.03(17) . . ? C01P O00M Ti5 130.6(3) . . ? C01P O00M Ti6 130.1(3) . . ? C93 O00N Ti5 138.4(4) . . ? Ti3 O33 Ti4 99.05(16) . . ? C02E O33 Ti4 131.7(3) . . ? C02E O33 Ti3 129.2(4) . . ? C01D O7 Ti8 117.1(5) . . ? Ti1 O00Q Ti2 106.78(17) . . ? Ti1 O00Q Ti3 151.9(2) . . ? Ti3 O00Q Ti2 98.58(16) . . ? C143 O9 Ti8 134.3(4) . . ? C031 O8 Ti8 141.7(5) . . ? Ti2 O00T Ti3 102.74(18) . . ? Ti4 O00T Ti2 145.1(2) . . ? Ti4 O00T Ti3 107.69(18) . . ? C037 O00U Ti4 138.1(5) . . ? Ti2 O24 Na1 114.1(2) . . ? C22 O24 Ti2 132.9(4) . . ? C22 O24 Na1 111.7(4) . . ? C56 O13 Ti4 133.4(4) . . ? C87 O00X Ti5 130.6(4) . . ? C03E O32 Ti7 130.2(5) . . ? Ti7 O3 Na2 113.1(2) . . ? C023 O3 Ti7 135.4(4) . . ? C023 O3 Na2 111.1(4) . . ? C01H O15 Ti3 159.9(4) . . ? Ti3 O29 Na1 122.4(2) . . ? C03W O21 Ti3 122.9(5) . . ? C03W O22 Ti2 128.9(5) . . ? O19 C014 O19 125.8(8) 2_656 . ? O19 C014 C018 117.1(4) . . ? O19 C014 C018 117.1(4) 2_656 . ? C17 O11 Ti6 159.3(5) . . ? Ti6 O34 Na2 121.4(2) . . ? O18 C018 O18 126.6(8) 2_656 . ? O18 C018 C014 116.7(4) . . ? O18 C018 C014 116.7(4) 2_656 . ? O5 C019 O5 128.2(8) 2_656 . ? O5 C019 C01D 115.9(4) 2_656 . ? O5 C019 C01D 115.9(4) . . ? C03E O10 Ti6 122.4(4) . . ? O26 C01C O27 130.0(6) . . ? O26 C01C C01E 117.0(7) . . ? O27 C01C C01E 112.9(6) . . ? O7 C01D O7 129.6(9) . 2_656 ? O7 C01D C019 115.2(4) 2_656 . ? O7 C01D C019 115.2(4) . . ? O28 C01E C01C 116.6(7) . . ? O25 C01E O28 128.9(6) . . ? O25 C01E C01C 114.5(6) . . ? O16 C01G C01J 117.8(6) . . ? O16 C01G C135 119.6(5) . . ? C01J C01G C135 122.6(5) . . ? O15 C01H C01Z 116.5(6) . . ? C01N C01H O15 119.2(5) . . ? C01N C01H C01Z 124.3(5) . . ? C26 C25 C24 123.4(5) . . ? C26 C25 C28 117.5(6) . . ? C28 C25 C24 119.1(6) . . ? C01G C01J C02C 121.9(6) . . ? C01G C01J C03J 117.6(6) . . ? C03J C01J C02C 120.3(6) . . ? C20 C21 C22 119.4(6) . . ? C20 C21 C24 120.8(6) . . ? C22 C21 C24 119.9(5) . . ? C21 C20 H20 119.3 . . ? C21 C20 C19 121.5(6) . . ? C19 C20 H20 119.3 . . ? O6 C74 C75 118.2(7) . . ? O6 C74 C73 121.2(6) . . ? C73 C74 C75 120.7(7) . . ? C01H C01N C01U 122.3(5) . . ? C01H C01N C02N 117.7(6) . . ? C02N C01N C01U 119.8(6) . . ? C02X C01P O00M 119.2(6) . . ? C02X C01P C03B 120.6(6) . . ? C03B C01P O00M 120.3(6) . . ? C22 C23 C01W 120.1(5) . . ? C18 C23 C01W 121.0(6) . . ? C18 C23 C22 118.8(6) . . ? C141 C140 C32 120.5(6) . . ? C34 C140 C141 118.3(6) . . ? C34 C140 C32 120.9(6) . . ? C02E C01S C01U 123.3(5) . . ? C02E C01S C033 118.1(6) . . ? C033 C01S C01U 118.6(6) . . ? C25 C26 O20 117.3(6) . . ? C25 C26 C31 122.9(6) . . ? C31 C26 O20 119.8(5) . . ? C01N C01U H01A 109.0 . . ? C01N C01U H01B 109.0 . . ? C01S C01U C01N 113.1(5) . . ? C01S C01U H01A 109.0 . . ? C01S C01U H01B 109.0 . . ? H01A C01U H01B 107.8 . . ? O13 C56 C55 117.7(6) . . ? O13 C56 C57 120.3(6) . . ? C55 C56 C57 121.8(6) . . ? C23 C01W H01C 107.7 . . ? C23 C01W H01D 107.7 . . ? C23 C01W C55 118.4(6) . . ? H01C C01W H01D 107.1 . . ? C55 C01W H01C 107.7 . . ? C55 C01W H01D 107.7 . . ? O24 C22 C21 118.4(5) . . ? O24 C22 C23 121.3(6) . . ? C23 C22 C21 120.2(5) . . ? O4 C141 C140 118.4(6) . . ? O4 C141 C142 118.3(6) . . ? C142 C141 C140 122.9(7) . . ? C01H C01Z C02C 121.5(5) . . ? C01H C01Z C03C 116.4(6) . . ? C03C C01Z C02C 121.9(6) . . ? C140 C34 H34 119.1 . . ? C140 C34 C35 121.8(7) . . ? C35 C34 H34 119.1 . . ? C26 C31 C32 124.1(5) . . ? C26 C31 C30 117.4(6) . . ? C30 C31 C32 118.6(6) . . ? C143 C41 C11 120.2(6) . . ? C143 C41 C42 119.2(7) . . ? C42 C41 C11 120.3(7) . . ? O3 C023 C81 119.1(6) . . ? O3 C023 C83 118.6(7) . . ? C81 C023 C83 122.1(6) . . ? C140 C32 H32A 108.9 . . ? C140 C32 H32B 108.9 . . ? C31 C32 C140 113.2(5) . . ? C31 C32 H32A 108.9 . . ? C31 C32 H32B 108.9 . . ? H32A C32 H32B 107.7 . . ? C25 C24 H24A 109.3 . . ? C25 C24 H24B 109.3 . . ? C21 C24 C25 111.6(5) . . ? C21 C24 H24A 109.3 . . ? C21 C24 H24B 109.3 . . ? H24A C24 H24B 108.0 . . ? C41 C143 O9 118.9(6) . . ? C41 C143 C124 122.2(6) . . ? C124 C143 O9 118.9(6) . . ? C01G C135 C02L 123.1(6) . . ? C01G C135 C109 115.8(6) . . ? C109 C135 C02L 120.4(6) . . ? C141 C142 C02L 122.6(6) . . ? C141 C142 C36 117.0(6) . . ? C36 C142 C02L 120.1(6) . . ? C13 C12 C17 117.4(7) . . ? C13 C12 C11 122.8(6) . . ? C17 C12 C11 119.8(6) . . ? O00N C93 C94 118.4(6) . . ? O00N C93 C92 118.0(6) . . ? C94 C93 C92 123.6(7) . . ? C01J C02C H02A 107.7 . . ? C01J C02C H02B 107.7 . . ? C01Z C02C C01J 118.6(5) . . ? C01Z C02C H02A 107.7 . . ? C01Z C02C H02B 107.7 . . ? H02A C02C H02B 107.1 . . ? C033 C02D C038 118.1(7) . . ? C033 C02D C04D 124.3(8) . . ? C038 C02D C04D 117.7(8) . . ? O33 C02E C02U 118.4(6) . . ? C01S C02E O33 119.0(6) . . ? C01S C02E C02U 122.6(6) . . ? C74 C75 C02Q 122.5(6) . . ? C74 C75 C76 118.6(8) . . ? C76 C75 C02Q 118.8(7) . . ? C56 C55 C01W 119.4(5) . . ? C54 C55 C56 117.5(7) . . ? C54 C55 C01W 122.9(7) . . ? C17 C16 C02W 120.9(6) . . ? C17 C16 C15 117.5(6) . . ? C15 C16 C02W 121.6(6) . . ? C93 C94 C03N 118.9(6) . . ? C93 C94 C95 117.4(7) . . ? C95 C94 C03N 123.5(6) . . ? C74 C73 C02Y 123.1(6) . . ? C72 C73 C74 118.2(7) . . ? C72 C73 C02Y 118.7(7) . . ? C87 C86 C03I 117.5(6) . . ? C85 C86 C87 118.6(6) . . ? C85 C86 C03I 123.6(7) . . ? C135 C02L C142 123.5(6) . . ? C135 C02L H02C 106.5 . . ? C135 C02L H02D 106.5 . . ? C142 C02L H02C 106.5 . . ? C142 C02L H02D 106.5 . . ? H02C C02L H02D 106.5 . . ? O00X C87 C86 118.3(6) . . ? O00X C87 C88 121.2(7) . . ? C88 C87 C86 120.5(6) . . ? C01N C02N H02N 119.2 . . ? C03Y C02N C01N 121.6(7) . . ? C03Y C02N H02N 119.2 . . ? C12 C13 H13 118.9 . . ? C14 C13 C12 122.1(7) . . ? C14 C13 H13 118.9 . . ? O11 C17 C12 117.8(7) . . ? O11 C17 C16 120.7(6) . . ? C16 C17 C12 121.5(6) . . ? C75 C02Q H02E 108.6 . . ? C75 C02Q H02F 108.6 . . ? H02E C02Q H02F 107.6 . . ? C81 C02Q C75 114.6(5) . . ? C81 C02Q H02E 108.6 . . ? C81 C02Q H02F 108.6 . . ? C023 C81 C02Q 121.2(5) . . ? C023 C81 C80 117.8(7) . . ? C80 C81 C02Q 121.0(7) . . ? C93 C92 C90 121.7(6) . . ? C91 C92 C93 115.7(7) . . ? C91 C92 C90 122.1(6) . . ? C023 C83 C03I 121.7(6) . . ? C82 C83 C023 116.3(7) . . ? C82 C83 C03I 121.9(7) . . ? C02E C02U C038 115.0(7) . . ? C02E C02U C04L 126.6(6) . . ? C038 C02U C04L 118.3(7) . . ? C25 C28 H28 119.0 . . ? C29 C28 C25 122.1(6) . . ? C29 C28 H28 119.0 . . ? C16 C02W H02G 108.3 . . ? C16 C02W H02H 108.3 . . ? H02G C02W H02H 107.4 . . ? C02X C02W C16 115.7(6) . . ? C02X C02W H02G 108.3 . . ? C02X C02W H02H 108.3 . . ? C01P C02X C02W 122.3(6) . . ? C01P C02X C03P 118.7(7) . . ? C03P C02X C02W 119.0(7) . . ? C73 C02Y H02I 108.6 . . ? C73 C02Y H02J 108.6 . . ? H02I C02Y H02J 107.6 . . ? C66 C02Y C73 114.5(6) . . ? C66 C02Y H02I 108.6 . . ? C66 C02Y H02J 108.6 . . ? C31 C30 H30 118.7 . . ? C29 C30 C31 122.5(6) . . ? C29 C30 H30 118.7 . . ? C92 C91 H91 118.2 . . ? C96 C91 C92 123.6(7) . . ? C96 C91 H91 118.2 . . ? O8 C031 C62 120.2(6) . . ? O8 C031 C66 119.2(6) . . ? C66 C031 C62 120.6(7) . . ? C92 C90 H90A 106.9 . . ? C92 C90 H90B 106.9 . . ? C92 C90 C88 121.8(6) . . ? H90A C90 H90B 106.7 . . ? C88 C90 H90A 106.9 . . ? C88 C90 H90B 106.9 . . ? C01S C033 H033 118.6 . . ? C02D C033 C01S 122.7(7) . . ? C02D C033 H033 118.6 . . ? C142 C36 H36 119.3 . . ? C142 C36 C35 121.5(7) . . ? C35 C36 H36 119.3 . . ? C91 C96 C79 121.6(7) . . ? C95 C96 C91 115.8(7) . . ? C95 C96 C79 122.5(8) . . ? C23 C18 H18 118.3 . . ? C19 C18 C23 123.4(6) . . ? C19 C18 H18 118.3 . . ? O00U C037 C03X 118.8(7) . . ? O00U C037 C040 116.5(7) . . ? C040 C037 C03X 124.6(7) . . ? C02D C038 C02U 123.5(7) . . ? C02D C038 H038 118.2 . . ? C02U C038 H038 118.2 . . ? C34 C35 C114 121.5(7) . . ? C36 C35 C34 118.3(7) . . ? C36 C35 C114 119.8(8) . . ? C20 C19 C144 121.1(7) . . ? C18 C19 C20 116.9(6) . . ? C18 C19 C144 122.0(6) . . ? C01P C03B C03N 126.0(6) . . ? C041 C03B C01P 117.5(7) . . ? C041 C03B C03N 116.5(7) . . ? C01Z C03C H03C 119.2 . . ? C03Y C03C C01Z 121.6(6) . . ? C03Y C03C H03C 119.2 . . ? C87 C88 C90 121.8(7) . . ? C87 C88 C89 118.3(7) . . ? C89 C88 C90 119.8(7) . . ? O32 C03E H03E 115.1 . . ? O10 C03E O32 129.8(7) . . ? O10 C03E H03E 115.1 . . ? C41 C11 H11A 108.0 . . ? C41 C11 H11B 108.0 . . ? C12 C11 C41 117.1(7) . . ? C12 C11 H11A 108.0 . . ? C12 C11 H11B 108.0 . . ? H11A C11 H11B 107.3 . . ? C28 C29 C45 121.9(7) . . ? C30 C29 C28 117.7(6) . . ? C30 C29 C45 120.4(7) . . ? C16 C15 H15 118.9 . . ? C14 C15 C16 122.2(7) . . ? C14 C15 H15 118.9 . . ? C86 C03I H03A 108.3 . . ? C86 C03I H03B 108.3 . . ? C83 C03I C86 116.1(6) . . ? C83 C03I H03A 108.3 . . ? C83 C03I H03B 108.3 . . ? H03A C03I H03B 107.4 . . ? C01J C03J H03J 118.9 . . ? C108 C03J C01J 122.3(6) . . ? C108 C03J H03J 118.9 . . ? C13 C14 C101 120.4(7) . . ? C15 C14 C13 118.4(6) . . ? C15 C14 C101 121.2(7) . . ? C55 C54 H54 117.8 . . ? C53 C54 C55 124.3(7) . . ? C53 C54 H54 117.8 . . ? C94 C03N C03B 112.1(6) . . ? C94 C03N H03D 109.2 . . ? C94 C03N H03F 109.2 . . ? C03B C03N H03D 109.2 . . ? C03B C03N H03F 109.2 . . ? H03D C03N H03F 107.9 . . ? C94 C95 H95 118.0 . . ? C96 C95 C94 124.0(7) . . ? C96 C95 H95 118.0 . . ? C02X C03P H03P 118.6 . . ? C03Z C03P C02X 122.9(8) . . ? C03Z C03P H03P 118.6 . . ? C143 C124 C67 123.8(7) . . ? C143 C124 C39 116.0(7) . . ? C39 C124 C67 120.0(7) . . ? C031 C62 C67 119.4(7) . . ? C63 C62 C031 117.7(8) . . ? C63 C62 C67 122.3(7) . . ? C83 C82 H82 117.6 . . ? C5 C82 C83 124.7(7) . . ? C5 C82 H82 117.6 . . ? C56 C57 C044 123.9(6) . . ? C56 C57 C52 116.8(7) . . ? C52 C57 C044 119.1(7) . . ? C82 C5 C3 124.0(8) . . ? C82 C5 C80 116.3(6) . . ? C80 C5 C3 119.7(9) . . ? C86 C85 H85 118.6 . . ? C86 C85 C84 122.8(7) . . ? C84 C85 H85 118.6 . . ? O21 C03W O22 129.4(7) . . ? O21 C03W H03W 115.3 . . ? O22 C03W H03W 115.3 . . ? C037 C03X C044 123.1(7) . . ? C04N C03X C037 115.7(7) . . ? C04N C03X C044 120.8(7) . . ? C02N C03Y C03C 117.9(6) . . ? C02N C03Y C116 121.1(7) . . ? C03C C03Y C116 120.9(7) . . ? C03P C03Z C041 116.0(7) . . ? C03P C03Z C60 122.3(9) . . ? C041 C03Z C60 121.6(9) . . ? C037 C040 C04L 120.3(6) . . ? C037 C040 C04T 117.3(7) . . ? C04T C040 C04L 122.3(7) . . ? C03B C041 C03Z 124.2(8) . . ? C03B C041 H041 117.9 . . ? C03Z C041 H041 117.9 . . ? C031 C66 C02Y 118.3(7) . . ? C65 C66 C02Y 123.3(7) . . ? C65 C66 C031 117.8(7) . . ? C124 C67 H67A 106.9 . . ? C124 C67 H67B 106.9 . . ? C62 C67 C124 121.5(8) . . ? C62 C67 H67A 106.9 . . ? C62 C67 H67B 106.9 . . ? H67A C67 H67B 106.7 . . ? C57 C044 H04A 106.1 . . ? C57 C044 H04B 106.1 . . ? C03X C044 C57 124.8(7) . . ? C03X C044 H04A 106.1 . . ? C03X C044 H04B 106.1 . . ? H04A C044 H04B 106.3 . . ? C72 C77 C121 121.7(9) . . ? C76 C77 C72 117.5(7) . . ? C76 C77 C121 120.7(8) . . ? C54 C53 C52 116.8(7) . . ? C54 C53 C50 121.0(8) . . ? C52 C53 C50 122.1(8) . . ? C19 C144 C145 104.4(8) . . ? C19 C144 C137 111.3(10) . . ? C69 C144 C19 113.0(8) . . ? C69 C144 C78 131.0(9) . . ? C69 C144 C145 83.9(9) . . ? C69 C144 C70 95.5(8) . . ? C69 C144 C137 127.1(12) . . ? C78 C144 C19 113.2(8) . . ? C78 C144 C145 99.7(12) . . ? C70 C144 C19 103.9(9) . . ? C70 C144 C137 100.5(16) . . ? C03Y C116 C118 106.9(10) . . ? C105 C116 C03Y 111.8(8) . . ? C105 C116 C102 96.3(10) . . ? C105 C116 C118 100.8(13) . . ? C102 C116 C03Y 106.3(8) . . ? C102 C116 C118 133.3(13) . . ? C136 C116 C03Y 114.5(10) . . ? C136 C116 C105 131.6(11) . . ? C96 C79 C68 108.3(7) . . ? C96 C79 C97 107.3(9) . . ? C68 C79 C97 109.6(10) . . ? C6 C79 C96 115.5(8) . . ? C6 C79 C68 105.5(9) . . ? C6 C79 C97 110.4(9) . . ? C04N C04C C04T 118.0(8) . . ? C04N C04C C04W 125.0(8) . . ? C04T C04C C04W 117.0(8) . . ? C129 C04D C02D 107.2(7) . . ? C126 C04D C02D 109.2(7) . . ? C126 C04D C129 110.7(9) . . ? C120 C04D C02D 109.8(8) . . ? C120 C04D C129 110.6(9) . . ? C120 C04D C126 109.2(9) . . ? C88 C89 H89 118.9 . . ? C84 C89 C88 122.2(7) . . ? C84 C89 H89 118.9 . . ? C135 C109 H109 118.5 . . ? C108 C109 C135 123.0(7) . . ? C108 C109 H109 118.5 . . ? C85 C84 C122 121.9(8) . . ? C89 C84 C85 117.3(7) . . ? C89 C84 C122 120.8(7) . . ? C73 C72 C77 123.3(8) . . ? C73 C72 H72 118.4 . . ? C77 C72 H72 118.4 . . ? C5 C3 C1 109.6(9) . . ? C4 C3 C5 115.4(8) . . ? C4 C3 C1 109.1(11) . . ? C2 C3 C5 112.1(11) . . ? C2 C3 C4 108.7(12) . . ? C2 C3 C1 101.0(11) . . ? C81 C80 H80 118.6 . . ? C5 C80 C81 122.7(8) . . ? C5 C80 H80 118.6 . . ? C29 C45 C43 108.4(7) . . ? C46 C45 C29 107.3(7) . . ? C46 C45 C43 109.5(9) . . ? C44 C45 C29 112.2(7) . . ? C44 C45 C46 110.3(8) . . ? C44 C45 C43 109.2(7) . . ? C02U C04L C040 113.6(6) . . ? C02U C04L H04C 108.8 . . ? C02U C04L H04D 108.8 . . ? C040 C04L H04C 108.8 . . ? C040 C04L H04D 108.8 . . ? H04C C04L H04D 107.7 . . ? C75 C76 H76 119.2 . . ? C77 C76 C75 121.5(7) . . ? C77 C76 H76 119.2 . . ? C03X C04N C04C 123.2(8) . . ? C03X C04N H04N 118.4 . . ? C04C C04N H04N 118.4 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46B 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C03J C108 C37 120.7(7) . . ? C109 C108 C03J 118.4(6) . . ? C109 C108 C37 120.9(8) . . ? C41 C42 H42 118.8 . . ? C41 C42 C40 122.4(7) . . ? C40 C42 H42 118.8 . . ? C45 C44 H44A 109.5 . . ? C45 C44 H44B 109.5 . . ? C45 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C040 C04T C04C 121.0(8) . . ? C040 C04T H04T 119.5 . . ? C04C C04T H04T 119.5 . . ? C57 C52 H52 118.7 . . ? C53 C52 C57 122.6(7) . . ? C53 C52 H52 118.7 . . ? C42 C40 C7 120.3(8) . . ? C39 C40 C42 115.8(8) . . ? C39 C40 C7 123.9(9) . . ? C133 C04W C04C 108.7(8) . . ? C133 C04W C107 109.1(9) . . ? C133 C04W C106 111.5(10) . . ? C107 C04W C04C 108.9(8) . . ? C106 C04W C04C 108.8(8) . . ? C106 C04W C107 109.8(9) . . ? C14 C101 C132 99.1(9) . . ? C14 C101 C111 106.0(9) . . ? C112 C101 C14 112.1(8) . . ? C112 C101 C132 94.5(10) . . ? C112 C101 C110 129.3(10) . . ? C112 C101 C111 87.3(9) . . ? C110 C101 C14 113.6(9) . . ? C110 C101 C132 98.8(14) . . ? C128 C101 C14 116.7(11) . . ? C128 C101 C112 122.6(11) . . ? C128 C101 C111 105.9(14) . . ? C62 C63 H63 118.5 . . ? C62 C63 C64 123.1(9) . . ? C64 C63 H63 118.5 . . ? C124 C39 H39 118.2 . . ? C40 C39 C124 123.7(8) . . ? C40 C39 H39 118.2 . . ? C35 C114 C103 109.4(9) . . ? C117 C114 C35 115.0(9) . . ? C117 C114 C103 98.1(11) . . ? C117 C114 C115 119.9(12) . . ? C115 C114 C35 105.7(11) . . ? C115 C114 C103 108.2(10) . . ? C53 C50 C49 106.6(9) . . ? C51 C50 C53 112.9(11) . . ? C51 C50 C48 107.7(12) . . ? C51 C50 C49 109.4(12) . . ? C48 C50 C53 111.2(10) . . ? C48 C50 C49 108.9(11) . . ? C66 C65 H65 119.0 . . ? C66 C65 C64 121.9(9) . . ? C64 C65 H65 119.0 . . ? C04D C129 H12A 109.5 . . ? C04D C129 H12B 109.5 . . ? C04D C129 H12C 109.5 . . ? H12A C129 H12B 109.5 . . ? H12A C129 H12C 109.5 . . ? H12B C129 H12C 109.5 . . ? H13A C134 H13B 109.5 . . ? H13A C134 H13C 109.5 . . ? H13B C134 H13C 109.5 . . ? C121 C134 H13A 109.5 . . ? C121 C134 H13B 109.5 . . ? C121 C134 H13C 109.5 . . ? C03Z C60 C59 110.6(9) . . ? C58 C60 C03Z 110.5(9) . . ? C58 C60 C61 116.9(11) . . ? C58 C60 C59 103.4(11) . . ? C61 C60 C03Z 108.3(8) . . ? C61 C60 C59 106.9(11) . . ? C45 C43 H43A 109.5 . . ? C45 C43 H43B 109.5 . . ? C45 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C10 C7 C40 112.7(9) . . ? C10 C7 C8 112.5(11) . . ? C10 C7 C9 109.1(12) . . ? C8 C7 C40 112.9(9) . . ? C9 C7 C40 99.8(10) . . ? C9 C7 C8 109.0(12) . . ? C38 C37 C108 113.5(9) . . ? C33 C37 C108 109.7(11) . . ? C33 C37 C38 108.0(11) . . ? C33 C37 C131 107.7(11) . . ? C131 C37 C108 108.2(10) . . ? C131 C37 C38 109.5(12) . . ? C77 C121 C134 112.5(9) . . ? C77 C121 C113 106.5(9) . . ? C134 C121 C113 103.1(11) . . ? C71 C121 C77 105.8(10) . . ? C71 C121 C134 109.1(10) . . ? C71 C121 C113 120.0(12) . . ? C04D C126 H12D 109.5 . . ? C04D C126 H12E 109.5 . . ? C04D C126 H12F 109.5 . . ? H12D C126 H12E 109.5 . . ? H12D C126 H12F 109.5 . . ? H12E C126 H12F 109.5 . . ? C04D C120 H12G 109.5 . . ? C04D C120 H12H 109.5 . . ? C04D C120 H12I 109.5 . . ? H12G C120 H12H 109.5 . . ? H12G C120 H12I 109.5 . . ? H12H C120 H12I 109.5 . . ? C63 C64 C65 118.9(9) . . ? C63 C64 C130 121.3(10) . . ? C65 C64 C130 119.4(10) . . ? C79 C68 H68A 109.5 . . ? C79 C68 H68B 109.5 . . ? C79 C68 H68C 109.5 . . ? H68A C68 H68B 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C84 C122 C27 106.4(12) . . ? C127 C122 C84 115.2(12) . . ? C47 C122 C84 100.1(13) . . ? C47 C122 C127 101.2(16) . . ? C119 C122 C84 114.6(11) . . ? C119 C122 C127 120.3(16) . . ? C119 C122 C47 100.5(11) . . ? C104 C122 C84 115.9(13) . . ? C104 C122 C139 99.4(19) . . ? C104 C122 C27 115.9(18) . . ? C139 C122 C84 106.3(15) . . ? C139 C122 C27 112.5(17) . . ? C04W C133 H13D 109.5 . . ? C04W C133 H13E 109.5 . . ? C04W C133 H13F 109.5 . . ? H13D C133 H13E 109.5 . . ? H13D C133 H13F 109.5 . . ? H13E C133 H13F 109.5 . . ? C04W C107 H10A 109.5 . . ? C04W C107 H10B 109.5 . . ? C04W C107 H10C 109.5 . . ? H10A C107 H10B 109.5 . . ? H10A C107 H10C 109.5 . . ? H10B C107 H10C 109.5 . . ? C116 C105 H10D 109.5 . . ? C116 C105 H10E 109.5 . . ? C116 C105 H10F 109.5 . . ? H10D C105 H10E 109.5 . . ? H10D C105 H10F 109.5 . . ? H10E C105 H10F 109.5 . . ? C04W C106 H10G 109.5 . . ? C04W C106 H10H 109.5 . . ? C04W C106 H10I 109.5 . . ? H10G C106 H10H 109.5 . . ? H10G C106 H10I 109.5 . . ? H10H C106 H10I 109.5 . . ? C121 C71 H71A 109.5 . . ? C121 C71 H71B 109.5 . . ? C121 C71 H71C 109.5 . . ? H71A C71 H71B 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C125 C130 C64 100.9(13) . . ? C125 C130 C138 114.8(16) . . ? C123 C130 C64 111.9(13) . . ? C123 C130 C125 112.5(15) . . ? C123 C130 C138 104.3(15) . . ? C138 C130 C64 112.8(12) . . ? C144 C69 H69A 109.5 . . ? C144 C69 H69B 109.5 . . ? C144 C69 H69C 109.5 . . ? H69A C69 H69B 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C79 C6 H6A 109.5 . . ? C79 C6 H6B 109.5 . . ? C79 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C7 C10 H10J 109.5 . . ? C7 C10 H10K 109.5 . . ? C7 C10 H10L 109.5 . . ? H10J C10 H10K 109.5 . . ? H10J C10 H10L 109.5 . . ? H10K C10 H10L 109.5 . . ? C60 C58 H58A 109.5 . . ? C60 C58 H58B 109.5 . . ? C60 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C114 C103 H10M 109.5 . . ? C114 C103 H10N 109.5 . . ? C114 C103 H10O 109.5 . . ? H10M C103 H10N 109.5 . . ? H10M C103 H10O 109.5 . . ? H10N C103 H10O 109.5 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C144 C78 H78A 109.5 . . ? C144 C78 H78B 109.5 . . ? C144 C78 H78C 109.5 . . ? H78A C78 H78B 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C37 C33 H33A 109.5 . . ? C37 C33 H33B 109.5 . . ? C37 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C50 C48 H48A 109.5 . . ? C50 C48 H48B 109.5 . . ? C50 C48 H48C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C60 C61 H61A 109.5 . . ? C60 C61 H61B 109.5 . . ? C60 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C50 C49 H49A 109.5 . . ? C50 C49 H49B 109.5 . . ? C50 C49 H49C 109.5 . . ? H49A C49 H49B 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C101 C112 H11C 109.5 . . ? C101 C112 H11D 109.5 . . ? C101 C112 H11E 109.5 . . ? H11C C112 H11D 109.5 . . ? H11C C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C130 C125 H12J 109.5 . . ? C130 C125 H12K 109.5 . . ? C130 C125 H12L 109.5 . . ? H12J C125 H12K 109.5 . . ? H12J C125 H12L 109.5 . . ? H12K C125 H12L 109.5 . . ? C37 C131 H13G 109.5 . . ? C37 C131 H13H 109.5 . . ? C37 C131 H13I 109.5 . . ? H13G C131 H13H 109.5 . . ? H13G C131 H13I 109.5 . . ? H13H C131 H13I 109.5 . . ? C7 C9 H9A 109.7 . . ? C7 C9 H9B 109.3 . . ? C7 C9 H9C 109.4 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C130 C123 H12M 110.0 . . ? C130 C123 H12N 108.9 . . ? C130 C123 H12O 109.5 . . ? H12M C123 H12N 109.5 . . ? H12M C123 H12O 109.5 . . ? H12N C123 H12O 109.5 . . ? C79 C97 H97A 109.5 . . ? C79 C97 H97B 109.5 . . ? C79 C97 H97C 109.5 . . ? H97A C97 H97B 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C116 C102 H10P 109.5 . . ? C116 C102 H10Q 109.5 . . ? C116 C102 H10R 109.5 . . ? H10P C102 H10Q 109.5 . . ? H10P C102 H10R 109.5 . . ? H10Q C102 H10R 109.5 . . ? C121 C113 H11F 109.5 . . ? C121 C113 H11G 109.5 . . ? C121 C113 H11H 109.5 . . ? H11F C113 H11G 109.5 . . ? H11F C113 H11H 109.5 . . ? H11G C113 H11H 109.5 . . ? C116 C118 H11I 109.5 . . ? C116 C118 H11J 109.5 . . ? C116 C118 H11K 109.5 . . ? H11I C118 H11J 109.5 . . ? H11I C118 H11K 109.5 . . ? H11J C118 H11K 109.5 . . ? C60 C59 H59A 109.5 . . ? C60 C59 H59B 109.5 . . ? C60 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C144 C145 H14A 109.5 . . ? C144 C145 H14B 109.5 . . ? C144 C145 H14C 109.5 . . ? H14A C145 H14B 109.5 . . ? H14A C145 H14C 109.5 . . ? H14B C145 H14C 109.5 . . ? C3 C1 H1A 109.5 . . ? C3 C1 H1B 109.5 . . ? C3 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 H2A 109.5 . . ? C3 C2 H2B 109.5 . . ? C3 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C114 C117 H11L 109.5 . . ? C114 C117 H11M 109.5 . . ? C114 C117 H11N 109.5 . . ? H11L C117 H11M 109.5 . . ? H11L C117 H11N 109.5 . . ? H11M C117 H11N 109.5 . . ? C114 C115 H11O 109.5 . . ? C114 C115 H11P 109.5 . . ? C114 C115 H11Q 109.5 . . ? H11O C115 H11P 109.5 . . ? H11O C115 H11Q 109.5 . . ? H11P C115 H11Q 109.5 . . ? C101 C132 H13J 109.5 . . ? C101 C132 H13K 109.5 . . ? C101 C132 H13L 109.5 . . ? H13J C132 H13K 109.5 . . ? H13J C132 H13L 109.5 . . ? H13K C132 H13L 109.5 . . ? C101 C110 H11R 109.5 . . ? C101 C110 H11S 109.5 . . ? C101 C110 H11T 109.5 . . ? H11R C110 H11S 109.5 . . ? H11R C110 H11T 109.5 . . ? H11S C110 H11T 109.5 . . ? C101 C128 H12P 109.5 . . ? C101 C128 H12Q 109.5 . . ? C101 C128 H12R 109.5 . . ? H12P C128 H12Q 109.5 . . ? H12P C128 H12R 109.5 . . ? H12Q C128 H12R 109.5 . . ? C101 C111 H11U 109.5 . . ? C101 C111 H11V 109.5 . . ? C101 C111 H11W 109.5 . . ? H11U C111 H11V 109.5 . . ? H11U C111 H11W 109.5 . . ? H11V C111 H11W 109.5 . . ? C130 C138 H13M 109.5 . . ? C130 C138 H13N 109.5 . . ? C130 C138 H13O 109.5 . . ? H13M C138 H13N 109.5 . . ? H13M C138 H13O 109.5 . . ? H13N C138 H13O 109.5 . . ? C144 C70 H70A 108.8 . . ? C144 C70 H70B 109.8 . . ? C144 C70 H70C 109.8 . . ? H70A C70 H70B 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C116 C136 H13P 109.5 . . ? C116 C136 H13Q 109.5 . . ? C116 C136 H13R 109.5 . . ? H13P C136 H13Q 109.5 . . ? H13P C136 H13R 109.5 . . ? H13Q C136 H13R 109.5 . . ? C144 C137 H13S 109.5 . . ? C144 C137 H13T 109.5 . . ? C144 C137 H13U 109.5 . . ? H13S C137 H13T 109.5 . . ? H13S C137 H13U 109.5 . . ? H13T C137 H13U 109.5 . . ? C122 C127 H12S 109.5 . . ? C122 C127 H12T 109.5 . . ? C122 C127 H12U 109.5 . . ? H12S C127 H12T 109.5 . . ? H12S C127 H12U 109.5 . . ? H12T C127 H12U 109.5 . . ? C122 C47 H47A 109.5 . . ? C122 C47 H47B 109.5 . . ? C122 C47 H47C 109.5 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C122 C119 H11X 109.5 . . ? C122 C119 H11Y 109.5 . . ? C122 C119 H 109.5 . . ? H11X C119 H11Y 109.5 . . ? H11X C119 H 109.5 . . ? H11Y C119 H 109.5 . . ? O3 Na2 O1 125.4(3) . . ? O3 Na2 O2 96.4(3) . . ? O34 Na2 O3 96.8(2) . . ? O34 Na2 O1 108.7(3) . . ? O34 Na2 O2 126.3(3) . . ? O1 Na2 O2 104.9(3) . . ? O24 Na1 O12 121.8(3) . . ? O24 Na1 O36 88.9(3) . . ? O29 Na1 O24 95.7(2) . . ? O29 Na1 O12 113.7(3) . . ? O29 Na1 O36 121.2(3) . . ? O12 Na1 O36 112.7(4) . . ? Na2 O1 H1D 114.3 . . ? Na2 O1 H1E 112.8 . . ? H1D O1 H1E 100.2 . . ? Na1 O12 H12V 116.4 . . ? Na1 O12 H12W 117.9 . . ? H12V O12 H12W 96.0 . . ? C122 C104 H10S 109.5 . . ? C122 C104 H10T 109.5 . . ? C122 C104 H10U 109.5 . . ? H10S C104 H10T 109.5 . . ? H10S C104 H10U 109.5 . . ? H10T C104 H10U 109.5 . . ? C122 C139 H13V 109.5 . . ? C122 C139 H13W 109.5 . . ? C122 C139 H13X 109.5 . . ? H13V C139 H13W 109.5 . . ? H13V C139 H13X 109.5 . . ? H13W C139 H13X 109.5 . . ? C122 C27 H27A 109.5 . . ? C122 C27 H27B 109.5 . . ? C122 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? Na2 O2 H2D 111.1 . . ? Na2 O2 H2E 110.8 . . ? H2D O2 H2E 102.9 . . ? Na1 O36 H36A 114.2 . . ? Na1 O36 H36B 113.5 . . ? H36A O36 H36B 99.9 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti1 Ti2 O24 C22 118.9(5) . . . . ? Ti1 Ti2 O24 Na1 -75.6(2) . . . . ? Ti1 O19 C014 O19 -179.2(2) . . . 2_656 ? Ti1 O19 C014 C018 0.8(2) . . . . ? Ti1 O18 C018 O18 176.4(3) . . . 2_656 ? Ti1 O18 C018 C014 -3.6(3) . . . . ? Ti1 O20 C26 C25 -101.7(5) . . . . ? Ti1 O20 C26 C31 79.8(6) . . . . ? Ti1 O16 C01G C01J -119.6(6) . . . . ? Ti1 O16 C01G C135 62.5(8) . . . . ? Ti1 O4 C141 C140 -98.6(7) . . . . ? Ti1 O4 C141 C142 74.3(7) . . . . ? Ti5 Ti6 O31 Ti8 -168.0(4) . . . . ? Ti5 Ti6 O31 Ti7 -15.14(19) . . . . ? Ti5 Ti6 O11 C17 -41.0(15) . . . . ? Ti5 O26 C01C O27 -176.3(5) . . . . ? Ti5 O26 C01C C01E 1.4(6) . . . . ? Ti5 O25 C01E O28 175.9(4) . . . . ? Ti5 O25 C01E C01C -4.3(6) . . . . ? Ti5 O00M C01P C02X -113.4(6) . . . . ? Ti5 O00M C01P C03B 66.5(7) . . . . ? Ti5 O00N C93 C94 -99.4(7) . . . . ? Ti5 O00N C93 C92 79.3(8) . . . . ? Ti5 O00X C87 C86 -111.5(6) . . . . ? Ti5 O00X C87 C88 70.1(9) . . . . ? Ti8 Ti7 O3 C023 116.8(6) . . . . ? Ti8 Ti7 O3 Na2 -71.3(2) . . . . ? Ti8 O5 C019 O5 -179.7(3) 2_656 . . 2_656 ? Ti8 O5 C019 C01D 0.3(3) 2_656 . . . ? Ti8 O6 C74 C75 -101.4(6) . . . . ? Ti8 O6 C74 C73 77.7(7) . . . . ? Ti8 O7 C01D O7 -179.2(3) . . . 2_656 ? Ti8 O7 C01D C019 0.8(3) . . . . ? Ti8 O9 C143 C41 -117.0(7) . . . . ? Ti8 O9 C143 C124 63.5(9) . . . . ? Ti8 O8 C031 C62 77.3(9) . . . . ? Ti8 O8 C031 C66 -103.3(8) . . . . ? Ti2 Ti1 O16 C01G 85.7(6) . . . . ? Ti2 Ti1 O4 C141 122.7(5) . . . . ? Ti2 Ti1 O00Q Ti3 153.6(6) . . . . ? Ti2 Ti3 O00Q Ti1 -154.5(6) . . . . ? Ti2 Ti3 O15 C01H 120.2(12) . . . . ? Ti2 O20 C26 C25 82.2(6) . . . . ? Ti2 O20 C26 C31 -96.4(6) . . . . ? Ti2 O24 C22 C21 -86.7(7) . . . . ? Ti2 O24 C22 C23 97.0(7) . . . . ? Ti2 O22 C03W O21 15.1(12) . . . . ? Ti4 Ti3 O00Q Ti1 -165.4(4) . . . . ? Ti4 Ti3 O00Q Ti2 -10.91(19) . . . . ? Ti4 Ti3 O15 C01H -37.1(14) . . . . ? Ti4 O28 C01E O25 177.1(5) . . . . ? Ti4 O28 C01E C01C -2.8(6) . . . . ? Ti4 O27 C01C O26 -179.4(5) . . . . ? Ti4 O27 C01C C01E 2.9(6) . . . . ? Ti4 O33 C02E C01S -110.6(6) . . . . ? Ti4 O33 C02E C02U 67.7(7) . . . . ? Ti4 O00U C037 C03X 77.1(9) . . . . ? Ti4 O00U C037 C040 -98.9(8) . . . . ? Ti4 O13 C56 C55 -116.4(6) . . . . ? Ti4 O13 C56 C57 68.7(8) . . . . ? Ti6 Ti5 O30 Ti7 149.3(5) . . . . ? Ti6 Ti5 O00N C93 120.4(5) . . . . ? Ti6 Ti5 O00X C87 96.0(6) . . . . ? Ti6 Ti7 O3 C023 -170.6(6) . . . . ? Ti6 Ti7 O3 Na2 1.3(3) . . . . ? Ti6 O00M C01P C02X 73.1(7) . . . . ? Ti6 O00M C01P C03B -106.9(6) . . . . ? Ti6 O11 C17 C12 -127.1(12) . . . . ? Ti6 O11 C17 C16 51.2(17) . . . . ? Ti6 O10 C03E O32 -3.6(11) . . . . ? Ti3 Ti2 O24 C22 -168.5(5) . . . . ? Ti3 Ti2 O24 Na1 -3.0(2) . . . . ? Ti3 Ti4 O00T Ti2 149.6(5) . . . . ? Ti3 Ti4 O00U C037 123.9(6) . . . . ? Ti3 Ti4 O13 C56 96.5(6) . . . . ? Ti3 O33 C02E C01S 72.1(7) . . . . ? Ti3 O33 C02E C02U -109.6(6) . . . . ? Ti3 O15 C01H C01N 44.8(15) . . . . ? Ti3 O15 C01H C01Z -134.6(11) . . . . ? Ti3 O21 C03W O22 -2.8(11) . . . . ? Ti7 Ti8 O31 Ti6 152.0(6) . . . . ? Ti7 Ti8 O9 C143 84.7(6) . . . . ? Ti7 Ti8 O8 C031 122.2(6) . . . . ? Ti7 Ti6 O31 Ti8 -152.9(6) . . . . ? Ti7 Ti6 O11 C17 121.0(13) . . . . ? Ti7 O6 C74 C75 84.2(6) . . . . ? Ti7 O6 C74 C73 -96.7(6) . . . . ? Ti7 O32 C03E O10 14.2(12) . . . . ? Ti7 O3 C023 C81 -84.3(8) . . . . ? Ti7 O3 C023 C83 100.1(7) . . . . ? O19 Ti1 O16 C01G 170.6(5) . . . . ? O19 Ti1 O4 C141 7.4(10) . . . . ? O19 Ti1 O00Q Ti2 90.96(17) . . . . ? O19 Ti1 O00Q Ti3 -115.5(5) . . . . ? O19 C014 C018 O18 -178.1(2) 2_656 . . . ? O19 C014 C018 O18 1.9(2) . . . . ? O19 C014 C018 O18 1.9(2) 2_656 . . 2_656 ? O19 C014 C018 O18 -178.1(2) . . . 2_656 ? O18 Ti1 O16 C01G -112.7(5) . . . . ? O18 Ti1 O4 C141 2.7(5) . . . . ? O18 Ti1 O00Q Ti2 43.0(5) . . . . ? O18 Ti1 O00Q Ti3 -163.4(4) . . . . ? O5 Ti8 O31 Ti6 -116.8(5) 2_656 . . . ? O5 Ti8 O31 Ti7 91.22(18) 2_656 . . . ? O5 Ti8 O9 C143 171.3(6) 2_656 . . . ? O5 Ti8 O8 C031 3.1(11) 2_656 . . . ? O5 C019 C01D O7 179.3(3) . . . . ? O5 C019 C01D O7 -0.7(3) 2_656 . . . ? O5 C019 C01D O7 179.3(3) 2_656 . . 2_656 ? O5 C019 C01D O7 -0.7(3) . . . 2_656 ? O6 Ti8 O31 Ti6 151.6(5) . . . . ? O6 Ti8 O31 Ti7 -0.35(16) . . . . ? O6 Ti8 O8 C031 88.3(6) . . . . ? O6 Ti7 O3 C023 78.7(6) . . . . ? O6 Ti7 O3 Na2 -109.4(2) . . . . ? O6 C74 C75 C02Q -1.6(9) . . . . ? O6 C74 C75 C76 -177.8(6) . . . . ? O6 C74 C73 C02Y -0.2(10) . . . . ? O6 C74 C73 C72 177.4(6) . . . . ? O20 Ti1 O4 C141 87.7(5) . . . . ? O20 Ti1 O00Q Ti2 0.62(16) . . . . ? O20 Ti1 O00Q Ti3 154.2(5) . . . . ? O20 Ti2 O24 C22 80.5(5) . . . . ? O20 Ti2 O24 Na1 -114.0(2) . . . . ? O20 C26 C31 C32 -0.6(9) . . . . ? O20 C26 C31 C30 -179.8(5) . . . . ? O28 Ti4 O00T Ti2 -135.8(4) . . . . ? O28 Ti4 O00T Ti3 74.57(19) . . . . ? O28 Ti4 O00U C037 -1.4(11) . . . . ? O28 Ti4 O13 C56 171.3(6) . . . . ? O16 Ti1 O4 C141 -92.5(6) . . . . ? O16 Ti1 O00Q Ti2 178.60(17) . . . . ? O16 Ti1 O00Q Ti3 -27.8(5) . . . . ? O16 C01G C01J C02C -9.5(9) . . . . ? O16 C01G C01J C03J 175.7(6) . . . . ? O16 C01G C135 C02L 13.9(10) . . . . ? O16 C01G C135 C109 -175.5(6) . . . . ? O31 Ti8 O9 C143 83.7(6) . . . . ? O31 Ti8 O8 C031 162.7(6) . . . . ? O31 Ti6 O11 C17 120.9(13) . . . . ? O31 Ti7 O3 C023 151.0(6) . . . . ? O31 Ti7 O3 Na2 -37.1(3) . . . . ? O4 Ti1 O16 C01G -23.3(6) . . . . ? O4 Ti1 O00Q Ti2 -83.3(2) . . . . ? O4 Ti1 O00Q Ti3 70.3(5) . . . . ? O4 C141 C142 C02L -4.4(9) . . . . ? O4 C141 C142 C36 -178.7(6) . . . . ? O26 Ti5 O30 Ti6 12.7(5) . . . . ? O26 Ti5 O30 Ti7 161.9(3) . . . . ? O26 Ti5 O00N C93 1.8(6) . . . . ? O26 Ti5 O00X C87 -113.9(6) . . . . ? O26 C01C C01E O28 -178.2(5) . . . . ? O26 C01C C01E O25 1.9(7) . . . . ? O30 Ti5 O00N C93 159.5(5) . . . . ? O30 Ti5 O00X C87 78.6(6) . . . . ? O30 Ti6 O31 Ti8 -168.0(5) . . . . ? O30 Ti6 O31 Ti7 -15.08(16) . . . . ? O30 Ti6 O11 C17 -8.4(18) . . . . ? O30 Ti7 O3 C023 -134.6(6) . . . . ? O30 Ti7 O3 Na2 37.3(2) . . . . ? O25 Ti5 O30 Ti6 74.69(19) . . . . ? O25 Ti5 O30 Ti7 -136.0(4) . . . . ? O25 Ti5 O00N C93 -6.5(10) . . . . ? O25 Ti5 O00X C87 169.0(6) . . . . ? O27 Ti4 O00T Ti2 163.3(4) . . . . ? O27 Ti4 O00T Ti3 13.7(6) . . . . ? O27 Ti4 O00U C037 4.0(6) . . . . ? O27 Ti4 O13 C56 -111.9(6) . . . . ? O27 C01C C01E O28 -0.1(7) . . . . ? O27 C01C C01E O25 180.0(5) . . . . ? O00M Ti5 O30 Ti6 -12.53(17) . . . . ? O00M Ti5 O30 Ti7 136.7(4) . . . . ? O00M Ti5 O00N C93 83.7(6) . . . . ? O00M Ti6 O31 Ti8 -139.3(4) . . . . ? O00M Ti6 O31 Ti7 13.5(4) . . . . ? O00M Ti6 O11 C17 -65.3(14) . . . . ? O00M C01P C02X C02W -1.5(9) . . . . ? O00M C01P C02X C03P 177.8(6) . . . . ? O00M C01P C03B C03N 3.5(10) . . . . ? O00M C01P C03B C041 -177.5(6) . . . . ? O00N Ti5 O30 Ti6 -101.7(2) . . . . ? O00N Ti5 O30 Ti7 47.6(4) . . . . ? O00N Ti5 O00X C87 -26.1(6) . . . . ? O00N C93 C94 C03N 5.1(10) . . . . ? O00N C93 C94 C95 180.0(6) . . . . ? O00N C93 C92 C91 -179.7(6) . . . . ? O00N C93 C92 C90 -7.9(10) . . . . ? O33 Ti4 O00T Ti2 137.7(4) . . . . ? O33 Ti4 O00T Ti3 -11.93(17) . . . . ? O33 Ti4 O00U C037 86.9(6) . . . . ? O33 Ti3 O00Q Ti1 -134.1(4) . . . . ? O33 Ti3 O00Q Ti2 20.4(4) . . . . ? O33 Ti3 O15 C01H -62.2(13) . . . . ? O33 C02E C02U C038 -177.8(6) . . . . ? O33 C02E C02U C04L 4.8(10) . . . . ? O7 Ti8 O31 Ti6 -168.5(4) . . . . ? O7 Ti8 O31 Ti7 39.6(5) . . . . ? O7 Ti8 O9 C143 -112.9(6) . . . . ? O7 Ti8 O8 C031 4.2(6) . . . . ? O00Q Ti1 O16 C01G 84.2(5) . . . . ? O00Q Ti1 O4 C141 163.3(5) . . . . ? O00Q Ti2 O24 C22 152.8(5) . . . . ? O00Q Ti2 O24 Na1 -41.7(2) . . . . ? O00Q Ti3 O15 C01H 125.9(12) . . . . ? O9 Ti8 O31 Ti6 -28.9(5) . . . . ? O9 Ti8 O31 Ti7 179.12(19) . . . . ? O9 Ti8 O8 C031 -92.9(6) . . . . ? O9 C143 C124 C67 12.2(11) . . . . ? O9 C143 C124 C39 -171.6(7) . . . . ? O8 Ti8 O31 Ti6 68.5(5) . . . . ? O8 Ti8 O31 Ti7 -83.5(2) . . . . ? O8 Ti8 O9 C143 -24.0(6) . . . . ? O8 C031 C62 C67 -9.4(12) . . . . ? O8 C031 C62 C63 179.7(9) . . . . ? O8 C031 C66 C02Y 7.7(11) . . . . ? O8 C031 C66 C65 178.6(8) . . . . ? O00T Ti2 O24 C22 -132.2(5) . . . . ? O00T Ti2 O24 Na1 33.3(2) . . . . ? O00T Ti4 O00U C037 162.8(6) . . . . ? O00T Ti4 O13 C56 80.1(6) . . . . ? O00T Ti3 O00Q Ti1 -167.1(5) . . . . ? O00T Ti3 O00Q Ti2 -12.65(16) . . . . ? O00T Ti3 O15 C01H -0.4(16) . . . . ? O00U Ti4 O00T Ti2 48.3(4) . . . . ? O00U Ti4 O00T Ti3 -101.3(2) . . . . ? O00U Ti4 O13 C56 -24.0(6) . . . . ? O00U C037 C03X C044 -7.9(12) . . . . ? O00U C037 C03X C04N 179.7(7) . . . . ? O00U C037 C040 C04L 3.5(11) . . . . ? O00U C037 C040 C04T -179.8(7) . . . . ? O13 Ti4 O00T Ti2 -48.2(4) . . . . ? O13 Ti4 O00T Ti3 162.2(2) . . . . ? O13 Ti4 O00U C037 -93.0(6) . . . . ? O13 C56 C55 C01W -4.3(9) . . . . ? O13 C56 C55 C54 -179.7(6) . . . . ? O13 C56 C57 C044 4.5(11) . . . . ? O13 C56 C57 C52 179.7(7) . . . . ? O00X Ti5 O30 Ti6 161.71(19) . . . . ? O00X Ti5 O30 Ti7 -49.0(4) . . . . ? O00X Ti5 O00N C93 -94.5(6) . . . . ? O00X C87 C88 C90 7.7(10) . . . . ? O00X C87 C88 C89 -174.8(7) . . . . ? O3 C023 C81 C02Q 4.3(10) . . . . ? O3 C023 C81 C80 -176.1(6) . . . . ? O3 C023 C83 C03I 1.3(10) . . . . ? O3 C023 C83 C82 177.5(6) . . . . ? O15 Ti3 O00Q Ti1 28.8(6) . . . . ? O15 Ti3 O00Q Ti2 -176.7(2) . . . . ? O15 C01H C01N C01U -10.2(9) . . . . ? O15 C01H C01N C02N 174.2(6) . . . . ? O15 C01H C01Z C02C 11.2(9) . . . . ? O15 C01H C01Z C03C -174.1(6) . . . . ? O29 Ti3 O00Q Ti1 108.9(5) . . . . ? O29 Ti3 O00Q Ti2 -96.60(17) . . . . ? O29 Ti3 O15 C01H 39.1(13) . . . . ? O21 Ti3 O00Q Ti1 -65.7(5) . . . . ? O21 Ti3 O00Q Ti2 88.73(19) . . . . ? O21 Ti3 O15 C01H -147.3(13) . . . . ? O11 Ti6 O31 Ti8 27.1(6) . . . . ? O11 Ti6 O31 Ti7 180.0(2) . . . . ? O34 Ti6 O31 Ti8 107.6(5) . . . . ? O34 Ti6 O31 Ti7 -99.51(17) . . . . ? O34 Ti6 O11 C17 36.6(14) . . . . ? O17 Ti7 O3 C023 -24.7(7) . . . . ? O17 Ti7 O3 Na2 147.2(3) . . . . ? O23 Ti2 O24 C22 -22.7(6) . . . . ? O23 Ti2 O24 Na1 142.8(3) . . . . ? O10 Ti6 O31 Ti8 -67.0(5) . . . . ? O10 Ti6 O31 Ti7 85.88(19) . . . . ? O10 Ti6 O11 C17 -150.2(14) . . . . ? C01G C01J C02C C01Z 143.7(6) . . . . ? C01G C01J C03J C108 3.5(11) . . . . ? C01G C135 C02L C142 -99.3(8) . . . . ? C01G C135 C109 C108 -4.2(12) . . . . ? C01H C01N C01U C01S 79.1(7) . . . . ? C01H C01N C02N C03Y -0.3(10) . . . . ? C01H C01Z C02C C01J -86.8(7) . . . . ? C01H C01Z C03C C03Y 0.0(10) . . . . ? C25 C26 C31 C32 -179.1(6) . . . . ? C25 C26 C31 C30 1.7(9) . . . . ? C25 C28 C29 C30 -0.6(10) . . . . ? C25 C28 C29 C45 178.0(6) . . . . ? C01J C01G C135 C02L -163.8(6) . . . . ? C01J C01G C135 C109 6.7(10) . . . . ? C01J C03J C108 C109 -1.1(13) . . . . ? C01J C03J C108 C37 -179.5(9) . . . . ? C21 C20 C19 C18 1.8(10) . . . . ? C21 C20 C19 C144 -178.9(7) . . . . ? C20 C21 C22 O24 -176.7(6) . . . . ? C20 C21 C22 C23 -0.4(9) . . . . ? C20 C21 C24 C25 -88.4(7) . . . . ? C20 C19 C144 C69 155.1(8) . . . . ? C20 C19 C144 C78 -41.8(14) . . . . ? C20 C19 C144 C145 65.6(11) . . . . ? C20 C19 C144 C70 -102.7(11) . . . . ? C20 C19 C144 C137 4.6(17) . . . . ? C74 C75 C02Q C81 -97.0(7) . . . . ? C74 C75 C76 C77 1.0(11) . . . . ? C74 C73 C02Y C66 -96.1(8) . . . . ? C74 C73 C72 C77 -0.1(12) . . . . ? C01N C01H C01Z C02C -168.2(6) . . . . ? C01N C01H C01Z C03C 6.6(9) . . . . ? C01N C02N C03Y C03C 6.2(11) . . . . ? C01N C02N C03Y C116 -177.5(8) . . . . ? C01P C02X C03P C03Z -2.0(11) . . . . ? C01P C03B C03N C94 -98.3(8) . . . . ? C01P C03B C041 C03Z 1.5(11) . . . . ? C23 C01W C55 C56 143.0(6) . . . . ? C23 C01W C55 C54 -41.9(9) . . . . ? C23 C18 C19 C20 -1.3(11) . . . . ? C23 C18 C19 C144 179.4(7) . . . . ? C140 C141 C142 C02L 168.2(6) . . . . ? C140 C141 C142 C36 -6.1(10) . . . . ? C140 C34 C35 C36 -2.2(12) . . . . ? C140 C34 C35 C114 -175.4(9) . . . . ? C01S C02E C02U C038 0.4(9) . . . . ? C01S C02E C02U C04L -177.0(6) . . . . ? C26 C25 C24 C21 -97.2(6) . . . . ? C26 C25 C28 C29 1.0(9) . . . . ? C26 C31 C32 C140 -94.1(7) . . . . ? C26 C31 C30 C29 -1.3(9) . . . . ? C01U C01N C02N C03Y -175.9(6) . . . . ? C01U C01S C02E O33 -2.3(9) . . . . ? C01U C01S C02E C02U 179.6(6) . . . . ? C01U C01S C033 C02D 179.6(6) . . . . ? C56 C55 C54 C53 2.9(12) . . . . ? C56 C57 C044 C03X -92.5(10) . . . . ? C56 C57 C52 C53 -3.2(13) . . . . ? C01W C23 C22 O24 0.4(9) . . . . ? C01W C23 C22 C21 -175.8(6) . . . . ? C01W C23 C18 C19 176.6(6) . . . . ? C01W C55 C54 C53 -172.2(8) . . . . ? C22 C21 C20 C19 -1.0(10) . . . . ? C22 C21 C24 C25 93.2(7) . . . . ? C22 C23 C01W C55 -103.6(7) . . . . ? C22 C23 C18 C19 0.0(10) . . . . ? C141 C140 C34 C35 -0.9(11) . . . . ? C141 C140 C32 C31 85.8(8) . . . . ? C141 C142 C02L C135 52.5(10) . . . . ? C141 C142 C36 C35 2.7(11) . . . . ? C01Z C01H C01N C01U 169.1(6) . . . . ? C01Z C01H C01N C02N -6.5(9) . . . . ? C01Z C03C C03Y C02N -6.0(11) . . . . ? C01Z C03C C03Y C116 177.7(8) . . . . ? C34 C140 C141 O4 177.8(6) . . . . ? C34 C140 C141 C142 5.3(10) . . . . ? C34 C140 C32 C31 -88.0(8) . . . . ? C34 C35 C114 C103 53.1(14) . . . . ? C34 C35 C114 C117 162.4(11) . . . . ? C34 C35 C114 C115 -63.1(13) . . . . ? C31 C30 C29 C28 0.8(10) . . . . ? C31 C30 C29 C45 -177.8(6) . . . . ? C41 C143 C124 C67 -167.2(7) . . . . ? C41 C143 C124 C39 8.9(12) . . . . ? C41 C42 C40 C39 6.5(15) . . . . ? C41 C42 C40 C7 -174.7(9) . . . . ? C023 C81 C80 C5 -1.9(11) . . . . ? C023 C83 C03I C86 -100.1(7) . . . . ? C023 C83 C82 C5 -0.9(11) . . . . ? C32 C140 C141 O4 3.8(9) . . . . ? C32 C140 C141 C142 -168.7(6) . . . . ? C32 C140 C34 C35 173.1(7) . . . . ? C32 C31 C30 C29 179.4(6) . . . . ? C24 C25 C26 O20 -2.3(8) . . . . ? C24 C25 C26 C31 176.2(5) . . . . ? C24 C25 C28 C29 -176.9(6) . . . . ? C24 C21 C20 C19 -179.4(6) . . . . ? C24 C21 C22 O24 1.7(9) . . . . ? C24 C21 C22 C23 178.1(6) . . . . ? C143 C41 C11 C12 146.9(7) . . . . ? C143 C41 C42 C40 -2.2(13) . . . . ? C143 C124 C67 C62 -101.7(10) . . . . ? C143 C124 C39 C40 -4.2(14) . . . . ? C135 C01G C01J C02C 168.3(6) . . . . ? C135 C01G C01J C03J -6.5(10) . . . . ? C135 C109 C108 C03J 1.5(14) . . . . ? C135 C109 C108 C37 179.9(10) . . . . ? C142 C36 C35 C34 1.3(12) . . . . ? C142 C36 C35 C114 174.5(9) . . . . ? C12 C13 C14 C15 -6.6(12) . . . . ? C12 C13 C14 C101 175.0(8) . . . . ? C93 C94 C03N C03B 88.1(8) . . . . ? C93 C94 C95 C96 -0.8(11) . . . . ? C93 C92 C91 C96 0.4(11) . . . . ? C93 C92 C90 C88 55.2(10) . . . . ? C02C C01J C03J C108 -171.4(7) . . . . ? C02C C01Z C03C C03Y 174.6(6) . . . . ? C02E C01S C01U C01N -101.9(7) . . . . ? C02E C01S C033 C02D -0.2(10) . . . . ? C02E C02U C038 C02D 0.7(11) . . . . ? C02E C02U C04L C040 -97.1(8) . . . . ? C75 C74 C73 C02Y 178.9(6) . . . . ? C75 C74 C73 C72 -3.5(10) . . . . ? C75 C02Q C81 C023 87.9(8) . . . . ? C75 C02Q C81 C80 -91.8(8) . . . . ? C55 C56 C57 C044 -170.2(7) . . . . ? C55 C56 C57 C52 5.0(11) . . . . ? C55 C54 C53 C52 -1.2(14) . . . . ? C55 C54 C53 C50 -177.7(9) . . . . ? C16 C02W C02X C01P -101.6(7) . . . . ? C16 C02W C02X C03P 79.1(8) . . . . ? C16 C15 C14 C13 6.8(12) . . . . ? C16 C15 C14 C101 -174.8(8) . . . . ? C94 C93 C92 C91 -1.1(10) . . . . ? C94 C93 C92 C90 170.8(7) . . . . ? C73 C74 C75 C02Q 179.3(6) . . . . ? C73 C74 C75 C76 3.1(10) . . . . ? C73 C02Y C66 C031 82.6(9) . . . . ? C73 C02Y C66 C65 -87.8(11) . . . . ? C86 C87 C88 C90 -170.7(6) . . . . ? C86 C87 C88 C89 6.8(11) . . . . ? C86 C85 C84 C89 2.2(14) . . . . ? C86 C85 C84 C122 179.5(9) . . . . ? C02L C135 C109 C108 166.6(8) . . . . ? C02L C142 C36 C35 -171.7(7) . . . . ? C87 C86 C03I C83 147.1(6) . . . . ? C87 C86 C85 C84 0.5(13) . . . . ? C87 C88 C89 C84 -3.9(13) . . . . ? C02N C01N C01U C01S -105.5(7) . . . . ? C02N C03Y C116 C105 151.2(10) . . . . ? C02N C03Y C116 C102 -104.9(11) . . . . ? C02N C03Y C116 C118 41.8(15) . . . . ? C02N C03Y C116 C136 -14(2) . . . . ? C13 C12 C17 O11 -172.4(6) . . . . ? C13 C12 C17 C16 9.4(10) . . . . ? C13 C12 C11 C41 96.1(8) . . . . ? C13 C14 C101 C112 -33.8(14) . . . . ? C13 C14 C101 C132 64.9(11) . . . . ? C13 C14 C101 C110 168.7(14) . . . . ? C13 C14 C101 C128 114.9(15) . . . . ? C13 C14 C101 C111 -127.4(11) . . . . ? C17 C12 C13 C14 -1.2(11) . . . . ? C17 C12 C11 C41 -86.8(8) . . . . ? C17 C16 C02W C02X 78.6(8) . . . . ? C17 C16 C15 C14 1.0(11) . . . . ? C02Q C75 C76 C77 -175.4(7) . . . . ? C02Q C81 C80 C5 177.7(7) . . . . ? C81 C023 C83 C03I -174.2(6) . . . . ? C81 C023 C83 C82 2.0(10) . . . . ? C92 C93 C94 C03N -173.5(7) . . . . ? C92 C93 C94 C95 1.3(11) . . . . ? C92 C91 C96 C95 0.0(11) . . . . ? C92 C91 C96 C79 177.2(7) . . . . ? C92 C90 C88 C87 -98.0(9) . . . . ? C92 C90 C88 C89 84.6(9) . . . . ? C83 C023 C81 C02Q 179.7(6) . . . . ? C83 C023 C81 C80 -0.7(10) . . . . ? C83 C82 C5 C3 180.0(9) . . . . ? C83 C82 C5 C80 -1.4(13) . . . . ? C28 C25 C26 O20 180.0(5) . . . . ? C28 C25 C26 C31 -1.5(9) . . . . ? C28 C25 C24 C21 80.5(7) . . . . ? C28 C29 C45 C46 121.6(8) . . . . ? C28 C29 C45 C44 0.3(11) . . . . ? C28 C29 C45 C43 -120.3(9) . . . . ? C02W C16 C17 O11 -11.0(10) . . . . ? C02W C16 C17 C12 167.2(6) . . . . ? C02W C16 C15 C14 -175.3(7) . . . . ? C02W C02X C03P C03Z 177.3(7) . . . . ? C02X C01P C03B C03N -176.5(6) . . . . ? C02X C01P C03B C041 2.4(9) . . . . ? C02X C03P C03Z C041 5.6(11) . . . . ? C02X C03P C03Z C60 -178.2(8) . . . . ? C02Y C73 C72 C77 177.6(7) . . . . ? C02Y C66 C65 C64 172.5(10) . . . . ? C30 C31 C32 C140 85.1(7) . . . . ? C30 C29 C45 C46 -59.9(9) . . . . ? C30 C29 C45 C44 178.9(7) . . . . ? C30 C29 C45 C43 58.2(10) . . . . ? C91 C92 C90 C88 -133.4(7) . . . . ? C91 C96 C95 C94 0.2(12) . . . . ? C91 C96 C79 C68 65.8(12) . . . . ? C91 C96 C79 C6 -176.1(9) . . . . ? C91 C96 C79 C97 -52.5(11) . . . . ? C031 C62 C67 C124 59.8(11) . . . . ? C031 C62 C63 C64 1.6(17) . . . . ? C031 C66 C65 C64 2.1(16) . . . . ? C90 C92 C91 C96 -171.4(7) . . . . ? C90 C88 C89 C84 173.6(8) . . . . ? C033 C01S C01U C01N 78.2(7) . . . . ? C033 C01S C02E O33 177.6(5) . . . . ? C033 C01S C02E C02U -0.6(9) . . . . ? C033 C02D C038 C02U -1.5(12) . . . . ? C033 C02D C04D C129 -125.6(10) . . . . ? C033 C02D C04D C126 -5.6(12) . . . . ? C033 C02D C04D C120 114.2(10) . . . . ? C36 C142 C02L C135 -133.4(7) . . . . ? C36 C35 C114 C103 -119.9(10) . . . . ? C36 C35 C114 C117 -10.7(16) . . . . ? C36 C35 C114 C115 123.8(10) . . . . ? C18 C23 C01W C55 79.8(8) . . . . ? C18 C23 C22 O24 177.1(6) . . . . ? C18 C23 C22 C21 0.9(9) . . . . ? C18 C19 C144 C69 -25.7(12) . . . . ? C18 C19 C144 C78 137.5(12) . . . . ? C18 C19 C144 C145 -115.1(10) . . . . ? C18 C19 C144 C70 76.6(13) . . . . ? C18 C19 C144 C137 -176.1(15) . . . . ? C037 C03X C044 C57 53.9(12) . . . . ? C037 C03X C04N C04C 4.1(13) . . . . ? C037 C040 C04L C02U 87.6(9) . . . . ? C037 C040 C04T C04C -3.6(13) . . . . ? C038 C02D C033 C01S 1.2(11) . . . . ? C038 C02D C04D C129 56.0(11) . . . . ? C038 C02D C04D C126 176.0(8) . . . . ? C038 C02D C04D C120 -64.2(10) . . . . ? C038 C02U C04L C040 85.6(8) . . . . ? C03B C01P C02X C02W 178.5(6) . . . . ? C03B C01P C02X C03P -2.2(10) . . . . ? C03C C01Z C02C C01J 98.8(7) . . . . ? C03C C03Y C116 C105 -32.6(14) . . . . ? C03C C03Y C116 C102 71.3(11) . . . . ? C03C C03Y C116 C118 -142.1(13) . . . . ? C03C C03Y C116 C136 162.0(18) . . . . ? C88 C89 C84 C85 -0.5(15) . . . . ? C88 C89 C84 C122 -177.8(9) . . . . ? C11 C41 C143 O9 -11.3(10) . . . . ? C11 C41 C143 C124 168.1(7) . . . . ? C11 C41 C42 C40 -176.2(9) . . . . ? C11 C12 C13 C14 176.0(7) . . . . ? C11 C12 C17 O11 10.3(10) . . . . ? C11 C12 C17 C16 -167.9(7) . . . . ? C15 C16 C17 O11 172.6(6) . . . . ? C15 C16 C17 C12 -9.2(10) . . . . ? C15 C16 C02W C02X -105.2(8) . . . . ? C15 C14 C101 C112 147.8(10) . . . . ? C15 C14 C101 C132 -113.5(11) . . . . ? C15 C14 C101 C110 -9.7(17) . . . . ? C15 C14 C101 C128 -63.5(18) . . . . ? C15 C14 C101 C111 54.2(12) . . . . ? C03I C86 C87 O00X -9.6(9) . . . . ? C03I C86 C87 C88 168.8(7) . . . . ? C03I C86 C85 C84 -173.1(8) . . . . ? C03I C83 C82 C5 175.2(8) . . . . ? C03J C01J C02C C01Z -41.7(8) . . . . ? C03J C108 C37 C38 -0.4(17) . . . . ? C03J C108 C37 C33 -121.3(11) . . . . ? C03J C108 C37 C131 121.4(11) . . . . ? C54 C53 C52 C57 1.3(14) . . . . ? C54 C53 C50 C51 60.9(14) . . . . ? C54 C53 C50 C48 -177.9(11) . . . . ? C54 C53 C50 C49 -59.3(15) . . . . ? C03N C94 C95 C96 173.8(7) . . . . ? C03N C03B C041 C03Z -179.4(7) . . . . ? C95 C94 C03N C03B -86.4(8) . . . . ? C95 C96 C79 C68 -117.2(10) . . . . ? C95 C96 C79 C6 0.9(13) . . . . ? C95 C96 C79 C97 124.6(10) . . . . ? C03P C03Z C041 C03B -5.4(12) . . . . ? C03P C03Z C60 C58 -107.1(12) . . . . ? C03P C03Z C60 C61 123.7(11) . . . . ? C03P C03Z C60 C59 6.8(14) . . . . ? C62 C031 C66 C02Y -173.0(7) . . . . ? C62 C031 C66 C65 -2.1(12) . . . . ? C62 C63 C64 C65 -2(2) . . . . ? C62 C63 C64 C130 171.6(12) . . . . ? C82 C83 C03I C86 84.0(8) . . . . ? C82 C5 C3 C4 163.9(11) . . . . ? C82 C5 C3 C1 -72.5(14) . . . . ? C82 C5 C3 C2 38.8(16) . . . . ? C82 C5 C80 C81 2.9(12) . . . . ? C57 C56 C55 C01W 170.5(7) . . . . ? C57 C56 C55 C54 -4.8(11) . . . . ? C85 C86 C87 O00X 176.4(6) . . . . ? C85 C86 C87 C88 -5.2(11) . . . . ? C85 C86 C03I C83 -39.2(10) . . . . ? C85 C84 C122 C127 27(2) . . . . ? C85 C84 C122 C47 -80.4(17) . . . . ? C85 C84 C122 C119 173.1(15) . . . . ? C85 C84 C122 C104 -13(2) . . . . ? C85 C84 C122 C139 -122.7(18) . . . . ? C85 C84 C122 C27 117.1(16) . . . . ? C03X C037 C040 C04L -172.2(7) . . . . ? C03X C037 C040 C04T 4.5(12) . . . . ? C040 C037 C03X C044 167.8(8) . . . . ? C040 C037 C03X C04N -4.6(13) . . . . ? C041 C03B C03N C94 82.7(8) . . . . ? C041 C03Z C60 C58 68.9(13) . . . . ? C041 C03Z C60 C61 -60.4(13) . . . . ? C041 C03Z C60 C59 -177.2(9) . . . . ? C66 C031 C62 C67 171.3(7) . . . . ? C66 C031 C62 C63 0.3(13) . . . . ? C66 C65 C64 C63 -0.3(19) . . . . ? C66 C65 C64 C130 -173.6(12) . . . . ? C67 C124 C39 C40 172.0(10) . . . . ? C67 C62 C63 C64 -169.1(11) . . . . ? C044 C57 C52 C53 172.2(8) . . . . ? C044 C03X C04N C04C -168.5(9) . . . . ? C79 C96 C95 C94 -177.0(8) . . . . ? C04D C02D C033 C01S -177.1(7) . . . . ? C04D C02D C038 C02U 177.0(7) . . . . ? C89 C84 C122 C127 -155.7(16) . . . . ? C89 C84 C122 C47 96.7(17) . . . . ? C89 C84 C122 C119 -9.8(19) . . . . ? C89 C84 C122 C104 163.7(19) . . . . ? C89 C84 C122 C139 54(2) . . . . ? C89 C84 C122 C27 -65.7(18) . . . . ? C109 C135 C02L C142 90.6(9) . . . . ? C109 C108 C37 C38 -178.7(11) . . . . ? C109 C108 C37 C33 60.3(15) . . . . ? C109 C108 C37 C131 -56.9(15) . . . . ? C72 C73 C02Y C66 86.4(8) . . . . ? C72 C77 C76 C75 -4.4(13) . . . . ? C72 C77 C121 C134 170.0(9) . . . . ? C72 C77 C121 C71 -70.9(12) . . . . ? C72 C77 C121 C113 57.8(14) . . . . ? C3 C5 C80 C81 -178.5(8) . . . . ? C04L C02U C038 C02D 178.3(7) . . . . ? C04L C040 C04T C04C 173.0(8) . . . . ? C76 C75 C02Q C81 79.2(8) . . . . ? C76 C77 C72 C73 4.0(13) . . . . ? C76 C77 C121 C134 -13.3(14) . . . . ? C76 C77 C121 C71 105.7(12) . . . . ? C76 C77 C121 C113 -125.6(11) . . . . ? C04N C03X C044 C57 -134.1(8) . . . . ? C04N C04C C04T C040 3.2(14) . . . . ? C04N C04C C04W C133 121.7(11) . . . . ? C04N C04C C04W C107 3.0(14) . . . . ? C04N C04C C04W C106 -116.6(11) . . . . ? C42 C41 C143 O9 174.7(7) . . . . ? C42 C41 C143 C124 -5.9(12) . . . . ? C42 C41 C11 C12 -39.2(10) . . . . ? C42 C40 C39 C124 -3.1(16) . . . . ? C42 C40 C7 C10 167.7(11) . . . . ? C42 C40 C7 C8 38.9(15) . . . . ? C42 C40 C7 C9 -76.6(13) . . . . ? C04T C040 C04L C02U -89.0(9) . . . . ? C04T C04C C04N C03X -3.6(15) . . . . ? C04T C04C C04W C133 -59.3(12) . . . . ? C04T C04C C04W C107 -178.0(9) . . . . ? C04T C04C C04W C106 62.4(12) . . . . ? C52 C57 C044 C03X 92.5(10) . . . . ? C52 C53 C50 C51 -115.4(13) . . . . ? C52 C53 C50 C48 5.8(17) . . . . ? C52 C53 C50 C49 124.4(11) . . . . ? C04W C04C C04N C03X 175.4(9) . . . . ? C04W C04C C04T C040 -175.8(8) . . . . ? C63 C64 C130 C125 117.6(15) . . . . ? C63 C64 C130 C123 -122.6(15) . . . . ? C63 C64 C130 C138 -5(2) . . . . ? C39 C124 C67 C62 82.3(10) . . . . ? C39 C40 C7 C10 -13.6(17) . . . . ? C39 C40 C7 C8 -142.4(13) . . . . ? C39 C40 C7 C9 102.0(14) . . . . ? C50 C53 C52 C57 177.8(10) . . . . ? C65 C64 C130 C125 -69.3(17) . . . . ? C65 C64 C130 C123 50.6(19) . . . . ? C65 C64 C130 C138 167.8(14) . . . . ? C60 C03Z C041 C03B 178.4(8) . . . . ? C7 C40 C39 C124 178.2(10) . . . . ? C121 C77 C72 C73 -179.2(9) . . . . ? C121 C77 C76 C75 178.8(9) . . . . ? Na2 O3 C023 C81 103.7(6) . . . . ? Na2 O3 C023 C83 -71.9(6) . . . . ? Na1 O24 C22 C21 107.5(5) . . . . ? Na1 O24 C22 C23 -68.8(7) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.452 0.559 -0.765 9717.3 986.7 '100 H2O' 2 0.000 0.434 0.250 68.7 3.1 '0 H2O' 3 0.000 0.566 0.750 68.7 3.0 '0 H2O' 4 0.111 0.225 0.886 123.5 34.2 '3.5 H2O' 5 0.111 0.775 0.386 123.5 34.2 '3.5 H2O' 6 0.209 0.228 0.610 60.0 3.8 '0.5 H2O' 7 0.209 0.772 0.110 60.0 3.8 '0.5 H2O' 8 0.291 0.272 0.390 60.0 4.0 '0.5 H2O' 9 0.291 0.728 0.890 60.0 4.0 '0.5 H2O' 10 0.389 0.275 0.114 123.5 35.3 '3.5 H2O' 11 0.389 0.725 0.614 123.5 35.3 '3.5 H2O' 12 0.500 0.066 0.750 68.7 3.0 '0 H2O' 13 0.500 0.934 0.250 68.7 3.1 '0 H2O' 14 0.611 0.275 0.386 123.5 34.2 '3.5 H2O' 15 0.611 0.725 0.886 123.5 34.2 '3.5 H2O' 16 0.709 0.272 0.110 60.0 3.8 '0.5 H2O' 17 0.709 0.728 0.610 60.0 3.8 '0.5 H2O' 18 0.791 0.228 0.890 60.0 4.0 '0.5 H2O' 19 0.791 0.772 0.390 60.0 4.0 '0.5 H2O' 20 0.889 0.225 0.614 123.5 35.3 '3.5 H2O' 21 0.889 0.775 0.114 123.5 35.3 '3.5 H2O' _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL zn1021_0m_a.res in C2/c zn1021_0m.res created by SHELXL-2018/3 at 19:40:19 on 28-Mar-2023 REM Old TITL ZN1021_0m in C2/c REM SHELXT solution in C2/c REM R1 0.277, Rweak 0.024, Alpha 0.068, Orientation as input REM Formula found by SHELXT: C161 N29 O38 Ti8 CELL 1.34139 37.9819 33.1947 36.9038 90 113.349 90 ZERR 4 0.0073 0.006 0.007 0 0.006 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Na O Ti DISP C 0.0137 0.0067 57.1 DISP H 0 0 0.6 DISP Na 0.1104 0.0938 732.4 DISP O 0.0389 0.0241 193.4 DISP Ti 0.3343 1.4243 10857.6 UNIT 1456 2008 16 452 64 ISOR 0.01 0.02 C105 C59 C2 C112 C117 C71 C121 C134 C130 C123 C10 C125 C78 = C33 C38 C9 C118 C1 C8 C4 C110 C128 C122 C102 C115 C132 C145 C61 C58 C111 = C70 C111 C136 C138 C40 C7 C48 C131 C64 C37 C113 C137 C47 C119 C97 C51 C49 = C127 C104 C139 C27 C69 C3 C39 C42 SIMU 0.01 0.02 2 C122 C47 SIMU 0.01 0.02 2 C1 C2 C3 C4 C5 SIMU 0.01 0.02 2 C116 C102 SIMU 0.01 0.02 2 C97 C68 C79 C6 SIMU 0.01 0.02 2 Na2 O3 O34 DFIX 1.45 0.01 C70 C144 DFIX 2.2 0.01 C112 C111 DFIX 1.45 0.01 C125 C130 DFIX 2.2 0.01 C69 C70 DFIX 2.2 0.01 C119 C47 SIMU 0.01 0.02 2 C27 C119 C47 C139 C127 C104 C122 SIMU 0.01 0.02 2 C132 C128 C110 C111 C112 C101 SIMU 0.01 0.02 2 C114 C115 C117 C103 SIMU 0.01 0.02 2 C33 C38 C37 C131 SIMU 0.01 0.02 2 C12 C13 C14 SIMU 0.01 0.02 2 C140 C141 C142 O4 SIMU 0.01 0.02 2 C135 C108 C109 DFIX 1.45 0.01 C122 C104 DFIX 1.45 0.01 C122 C139 DFIX 1.45 0.01 C122 C47 DELU 0.01 0.02 C144 C70 SIMU 0.01 0.02 2 C144 C70 DFIX 1.45 0.01 C7 C9 SIMU 0.01 0.02 2 C7 C9 SIMU 0.01 0.02 2 C130 C123 C138 C125 DFIX 1.45 0.01 C7 C8 DFIX 1.45 0.01 C7 C10 SIMU 0.01 0.02 2 C3 C4 C2 C1 L.S. 20 0 0 PLAN 90 SIZE 0.5 0.3 0.3 TEMP -123.15 CONF list 4 MORE -1 BOND $H ABIN fmap 2 53 acta OMIT 3 3 2 OMIT 0 2 1 OMIT -5 7 12 OMIT -4 4 10 OMIT -8 2 6 OMIT 8 10 1 OMIT -1 9 14 OMIT 6 2 10 OMIT -7 9 2 OMIT 6 8 3 OMIT 17 9 0 OMIT -5 1 2 OMIT 11 7 3 OMIT 8 2 0 OMIT -5 5 8 OMIT 3 1 5 OMIT -1 1 10 OMIT -3 7 11 OMIT 0 12 7 OMIT -3 9 16 OMIT -12 4 9 OMIT 6 0 4 OMIT -5 3 8 OMIT -12 4 6 OMIT 3 3 5 OMIT 8 8 8 OMIT -12 8 1 OMIT 9 7 1 OMIT -2 6 7 OMIT 4 6 4 OMIT -3 3 6 OMIT 2 14 11 OMIT -14 12 6 OMIT 3 3 0 OMIT -8 8 14 OMIT -4 8 7 OMIT -16 0 4 OMIT -18 6 1 OMIT -21 3 12 OMIT -1 3 2 OMIT -9 1 9 OMIT 2 14 4 OMIT 4 12 4 OMIT -4 4 4 OMIT -1 13 2 OMIT -16 2 4 OMIT 1 1 5 OMIT -12 12 12 OMIT -12 6 11 OMIT -10 14 10 OMIT -12 2 11 OMIT -22 2 6 OMIT 10 2 3 OMIT 3 11 6 OMIT -16 2 12 REM REM REM WGHT 0.185800 45.244305 FVAR 0.09309 0.51601 0.57006 0.55465 TI1 5 0.567049 0.934582 0.736596 11.00000 0.04726 0.07552 = 0.05493 0.00029 0.00845 -0.00234 TI5 5 0.649529 0.650901 0.692953 11.00000 0.05047 0.08397 = 0.06300 -0.01732 0.01073 -0.00225 TI8 5 0.530399 0.525249 0.691903 11.00000 0.04727 0.08973 = 0.05776 -0.00846 0.00461 -0.00525 TI2 5 0.548939 0.891515 0.651220 11.00000 0.05376 0.08772 = 0.06824 -0.00849 0.00829 0.00087 TI4 5 0.603729 0.805704 0.638266 11.00000 0.05943 0.09262 = 0.05966 -0.00159 0.01953 0.00400 TI6 5 0.570837 0.604836 0.652145 11.00000 0.04882 0.09689 = 0.06369 -0.00276 0.00469 -0.00583 TI3 5 0.620704 0.853054 0.717257 11.00000 0.06527 0.10572 = 0.05625 0.00086 0.01229 0.02110 TI7 5 0.617498 0.563285 0.732979 11.00000 0.06357 0.11179 = 0.05639 -0.01218 0.00948 -0.01878 O19 4 0.527198 0.895029 0.744207 11.00000 0.04827 0.07553 = 0.05378 -0.00184 0.00972 -0.00033 O18 4 0.526235 0.974257 0.743182 11.00000 0.05186 0.06935 = 0.06215 -0.00114 0.01270 -0.00354 O5 4 0.487604 0.565199 0.773361 11.00000 0.04952 0.07825 = 0.06769 0.00244 0.01180 0.00541 O6 4 0.585724 0.518518 0.739314 11.00000 0.04910 0.08917 = 0.05093 -0.00184 0.00090 -0.00731 O20 4 0.531790 0.937783 0.674919 11.00000 0.05096 0.08360 = 0.05571 0.00474 0.00665 0.00595 O28 4 0.592528 0.759231 0.670007 11.00000 0.05173 0.09045 = 0.06455 -0.00345 0.02269 0.00168 O16 4 0.596528 0.930017 0.789803 11.00000 0.04987 0.08570 = 0.05722 0.00542 0.00705 -0.00264 O31 4 0.559511 0.567838 0.684568 11.00000 0.05292 0.08778 = 0.06333 -0.00163 0.01001 -0.00240 O4 4 0.593033 0.978005 0.730180 11.00000 0.06215 0.08044 = 0.06452 0.00339 0.01679 -0.00556 O26 4 0.662251 0.697442 0.660614 11.00000 0.05221 0.08825 = 0.07001 -0.01934 0.01609 -0.00143 O30 4 0.618425 0.612038 0.702774 11.00000 0.05187 0.08555 = 0.05750 -0.01233 0.00628 -0.00162 O25 4 0.612915 0.697231 0.694692 11.00000 0.05969 0.08470 = 0.06327 -0.00866 0.02145 -0.00147 O27 4 0.642190 0.759972 0.636918 11.00000 0.05920 0.09670 = 0.07370 -0.00761 0.02769 0.00160 O00M 4 0.607713 0.635887 0.635807 11.00000 0.05072 0.08842 = 0.05998 -0.00748 0.00913 -0.00524 O00N 4 0.685928 0.621333 0.685918 11.00000 0.05027 0.08286 = 0.08148 -0.02126 0.01743 0.00362 O33 4 0.650043 0.822103 0.691505 11.00000 0.05273 0.09426 = 0.06552 -0.00021 0.01733 0.00890 O7 4 0.512094 0.486407 0.726164 11.00000 0.05113 0.08677 = 0.07229 -0.00615 0.01119 0.00071 O00Q 4 0.583308 0.891079 0.715872 11.00000 0.05603 0.07958 = 0.06014 0.00040 0.01702 0.00762 O9 4 0.483636 0.532406 0.651389 11.00000 0.05171 0.09377 = 0.07111 -0.00270 -0.00245 -0.00914 O8 4 0.541520 0.481418 0.669520 11.00000 0.06779 0.07691 = 0.06406 -0.00917 0.01230 0.00246 O00T 4 0.582715 0.844039 0.661204 11.00000 0.05883 0.07912 = 0.06496 0.00082 0.02177 0.00369 O00U 4 0.621442 0.835791 0.608851 11.00000 0.07640 0.10418 = 0.07109 0.00562 0.02787 -0.00098 O24 4 0.504627 0.861163 0.641906 11.00000 0.05247 0.09656 = 0.07187 -0.01120 0.00489 -0.00057 O13 4 0.561960 0.788340 0.595387 11.00000 0.07067 0.10715 = 0.05939 -0.00511 0.01655 0.00334 O00X 4 0.682693 0.668091 0.742407 11.00000 0.06212 0.09453 = 0.06791 -0.02064 0.00683 0.00055 O32 4 0.625980 0.529067 0.685973 11.00000 0.06992 0.10426 = 0.07727 -0.00006 0.02220 0.00447 O3 4 0.616177 0.592262 0.775791 11.00000 0.06781 0.10552 = 0.05898 -0.01132 0.00927 -0.00414 O15 4 0.652505 0.842830 0.766140 11.00000 0.09543 0.09782 = 0.06621 0.00562 0.02547 0.02188 O29 4 0.589765 0.806993 0.730845 11.00000 0.07993 0.09673 = 0.07829 -0.00219 0.02526 0.00001 O21 4 0.648744 0.899861 0.709805 11.00000 0.06317 0.14084 = 0.08200 -0.01515 0.00400 0.02067 O22 4 0.599928 0.926558 0.656131 11.00000 0.09204 0.09929 = 0.09355 0.00847 0.03776 0.00136 C014 1 0.500000 0.912534 0.750000 10.50000 0.05280 0.07321 = 0.04078 0.00000 0.00678 0.00000 O11 4 0.530200 0.616473 0.608864 11.00000 0.05720 0.10309 = 0.08513 0.00569 0.00176 -0.00407 O34 4 0.547775 0.650036 0.675925 11.00000 0.06378 0.11006 = 0.08046 -0.00952 0.01556 -0.00990 O17 4 0.664280 0.546639 0.759569 11.00000 0.06620 0.12079 = 0.08302 -0.01137 0.01391 0.00078 C018 1 0.500000 0.957285 0.750000 10.50000 0.04469 0.06783 = 0.04906 0.00000 0.00288 0.00000 C019 1 0.500000 0.548625 0.750000 10.50000 0.03845 0.08148 = 0.06527 0.00000 0.00747 0.00000 O23 4 0.534024 0.905743 0.601588 11.00000 0.09467 0.13005 = 0.07850 0.01634 0.02967 0.00557 O10 4 0.586711 0.557837 0.628755 11.00000 0.08941 0.10265 = 0.07140 -0.01460 0.01728 -0.00672 C01C 1 0.642888 0.727898 0.656206 11.00000 0.05679 0.08873 = 0.05579 -0.01977 0.01851 -0.01391 C01D 1 0.500000 0.502596 0.750000 10.50000 0.03833 0.08349 = 0.06845 0.00000 -0.00386 0.00000 C01E 1 0.612946 0.728324 0.675541 11.00000 0.05246 0.08909 = 0.05417 -0.01830 0.01150 -0.00904 C01G 1 0.632622 0.941828 0.813964 11.00000 0.05162 0.08790 = 0.05088 -0.00620 0.00305 -0.01171 C01H 1 0.673212 0.821414 0.799743 11.00000 0.05436 0.08699 = 0.05188 0.00309 0.00057 -0.00574 C25 1 0.465802 0.956610 0.644129 11.00000 0.05778 0.09271 = 0.05167 0.00175 0.00982 0.00810 C01J 1 0.658827 0.911909 0.834501 11.00000 0.06884 0.08407 = 0.05687 0.00018 0.00540 0.00394 C21 1 0.441254 0.888400 0.616774 11.00000 0.05713 0.08687 = 0.05034 0.00775 0.00542 -0.00833 C20 1 0.403770 0.888404 0.588515 11.00000 0.06076 0.10265 = 0.06161 -0.00416 0.00983 -0.00115 AFIX 43 H20 2 0.385454 0.905964 0.591706 11.00000 -1.20000 AFIX 0 C74 1 0.598668 0.488195 0.767070 11.00000 0.04824 0.11694 = 0.05725 -0.00504 0.00468 -0.00385 C01N 1 0.691651 0.787366 0.796795 11.00000 0.05324 0.07064 = 0.06767 -0.00345 0.01113 -0.00442 C01P 1 0.607526 0.642477 0.597966 11.00000 0.06232 0.09504 = 0.06435 -0.01929 0.02158 -0.01350 C23 1 0.457242 0.836114 0.580231 11.00000 0.05993 0.09084 = 0.05615 0.00151 0.00685 -0.00659 C140 1 0.574777 1.039457 0.694564 11.00000 0.06174 0.07851 = 0.08313 0.00702 0.02503 -0.01161 C01S 1 0.706626 0.789007 0.736065 11.00000 0.05347 0.07537 = 0.07349 -0.00871 0.00933 0.00179 C26 1 0.504043 0.966854 0.654519 11.00000 0.06397 0.07517 = 0.05613 -0.00020 0.01411 0.00636 C01U 1 0.685190 0.768172 0.757432 11.00000 0.04975 0.08637 = 0.06752 -0.00585 0.00112 0.00320 AFIX 23 H01A 2 0.693374 0.739637 0.761814 11.00000 -1.20000 H01B 2 0.657423 0.768638 0.740534 11.00000 -1.20000 AFIX 0 C56 1 0.542261 0.803757 0.558443 11.00000 0.07319 0.09524 = 0.05473 -0.00125 0.01759 -0.00241 C01W 1 0.485408 0.805885 0.577051 11.00000 0.06127 0.09260 = 0.06241 0.00022 0.01145 0.00457 AFIX 23 H01C 2 0.472029 0.779666 0.569689 11.00000 -1.20000 H01D 2 0.506050 0.802602 0.603650 11.00000 -1.20000 AFIX 0 C22 1 0.468069 0.862161 0.612451 11.00000 0.04748 0.08576 = 0.06961 0.00172 0.00946 0.00051 C141 1 0.591119 1.019280 0.730562 11.00000 0.05382 0.07828 = 0.07730 0.00082 0.01280 -0.00378 C01Z 1 0.673357 0.836452 0.834949 11.00000 0.05622 0.08618 = 0.06591 0.00202 0.00952 -0.00135 C34 1 0.571761 1.079813 0.695044 11.00000 0.07415 0.08626 = 0.08837 0.01929 0.01248 -0.00515 AFIX 43 H34 2 0.561016 1.093944 0.670711 11.00000 -1.20000 AFIX 0 C31 1 0.515446 1.003664 0.644827 11.00000 0.05886 0.08751 = 0.05732 0.00044 0.01009 0.01051 PART 1 C41 1 0.456455 0.551050 0.582877 11.00000 0.06561 0.09394 = 0.06832 -0.00289 -0.01145 -0.01234 PART 0 C023 1 0.635072 0.589931 0.816521 11.00000 0.05788 0.11762 = 0.05883 -0.00490 0.00641 0.01819 C32 1 0.556845 1.015463 0.655195 11.00000 0.07428 0.09100 = 0.06306 0.00711 0.02117 0.00127 AFIX 23 H32A 2 0.558302 1.032067 0.633548 11.00000 -1.20000 H32B 2 0.572155 0.990775 0.657288 11.00000 -1.20000 AFIX 0 C24 1 0.452863 0.915561 0.652381 11.00000 0.04833 0.09713 = 0.06543 0.00651 0.00779 0.00397 AFIX 23 H24A 2 0.474011 0.902798 0.674737 11.00000 -1.20000 H24B 2 0.430868 0.919007 0.660086 11.00000 -1.20000 AFIX 0 PART 1 C143 1 0.467691 0.521236 0.611160 11.00000 0.06173 0.10336 = 0.06658 -0.00516 -0.01619 -0.01243 PART 0 C135 1 0.641763 0.983091 0.818388 11.00000 0.07194 0.07887 = 0.07126 -0.00571 0.00476 0.00049 C142 1 0.601469 1.038446 0.766421 11.00000 0.06632 0.07804 = 0.08031 0.00261 0.00901 -0.00572 C12 1 0.463623 0.626423 0.570884 11.00000 0.06682 0.08127 = 0.08123 -0.00810 0.00893 -0.00691 C93 1 0.711567 0.625327 0.669154 11.00000 0.05782 0.07528 = 0.08938 -0.01096 0.02401 -0.00560 C02C 1 0.646813 0.869203 0.835419 11.00000 0.07545 0.07261 = 0.05722 0.00048 0.01769 -0.00638 AFIX 23 H02A 2 0.641544 0.865712 0.859442 11.00000 -1.20000 H02B 2 0.622244 0.865120 0.812467 11.00000 -1.20000 AFIX 0 C02D 1 0.767626 0.798546 0.730561 11.00000 0.06012 0.10158 = 0.10639 -0.01149 0.01730 0.00586 C02E 1 0.689409 0.815309 0.704946 11.00000 0.05500 0.08980 = 0.07822 -0.01726 0.02041 -0.00034 C75 1 0.600022 0.495728 0.804953 11.00000 0.05375 0.13316 = 0.06723 0.01453 0.01398 0.01346 C55 1 0.504312 0.814417 0.548288 11.00000 0.08557 0.09224 = 0.05453 -0.00277 0.01324 -0.01163 C16 1 0.511627 0.672636 0.565646 11.00000 0.06747 0.08228 = 0.06643 -0.00757 0.00716 -0.00245 C94 1 0.702523 0.609318 0.632120 11.00000 0.07135 0.08666 = 0.08867 -0.01497 0.02949 0.00302 C73 1 0.609604 0.450891 0.757693 11.00000 0.06511 0.10645 = 0.07857 0.01469 0.02480 0.01204 C86 1 0.713883 0.636046 0.805064 11.00000 0.04887 0.14331 = 0.06351 -0.01984 0.00595 -0.00476 C02L 1 0.612238 1.015521 0.805259 11.00000 0.07685 0.08100 = 0.06929 -0.00378 0.00645 -0.00068 AFIX 23 H02C 2 0.620273 1.036029 0.826474 11.00000 -1.20000 H02D 2 0.588227 1.003478 0.804821 11.00000 -1.20000 AFIX 0 C87 1 0.714864 0.650693 0.769167 11.00000 0.04298 0.11412 = 0.07735 -0.03154 0.00230 -0.01432 C02N 1 0.715605 0.768127 0.832273 11.00000 0.05679 0.10634 = 0.07459 -0.01457 -0.00501 0.00714 AFIX 43 H02N 2 0.728734 0.744173 0.830956 11.00000 -1.20000 AFIX 0 C13 1 0.435816 0.646287 0.539650 11.00000 0.05896 0.08862 = 0.09075 0.00329 -0.00163 0.00131 AFIX 43 H13 2 0.409792 0.638317 0.531604 11.00000 -1.20000 AFIX 0 C17 1 0.502498 0.638676 0.581622 11.00000 0.05667 0.10417 = 0.06940 -0.00175 -0.00414 -0.00149 C02Q 1 0.588761 0.536190 0.816680 11.00000 0.04452 0.13428 = 0.05850 0.00118 0.00820 0.00552 AFIX 23 H02E 2 0.570833 0.549845 0.792580 11.00000 -1.20000 H02F 2 0.574849 0.531262 0.833967 11.00000 -1.20000 AFIX 0 C81 1 0.621333 0.563588 0.837391 11.00000 0.05515 0.13527 = 0.05049 0.00146 0.00202 0.01201 C92 1 0.745920 0.646492 0.690340 11.00000 0.05894 0.10284 = 0.08540 0.00500 0.02149 -0.00567 C83 1 0.666430 0.616788 0.836012 11.00000 0.04716 0.12758 = 0.06721 -0.00893 0.00877 0.00420 C02U 1 0.710038 0.834912 0.685290 11.00000 0.06333 0.08662 = 0.08718 -0.01306 0.02379 0.00017 C28 1 0.437608 0.986012 0.623466 11.00000 0.06227 0.10896 = 0.06506 -0.00659 0.01080 0.01320 AFIX 43 H28 2 0.411296 0.979833 0.616423 11.00000 -1.20000 AFIX 0 C02W 1 0.551428 0.690098 0.583036 11.00000 0.06663 0.10311 = 0.06076 -0.00345 0.00455 -0.00831 AFIX 23 H02G 2 0.550061 0.718556 0.574556 11.00000 -1.20000 H02H 2 0.560339 0.689973 0.612141 11.00000 -1.20000 AFIX 0 C02X 1 0.580792 0.668955 0.572301 11.00000 0.06170 0.09909 = 0.06479 -0.00745 0.00751 -0.01254 C02Y 1 0.608042 0.440435 0.715906 11.00000 0.06726 0.11195 = 0.07819 0.00431 0.02131 0.01354 AFIX 23 H02I 2 0.610112 0.465733 0.702678 11.00000 -1.20000 H02J 2 0.630561 0.423586 0.718992 11.00000 -1.20000 AFIX 0 C30 1 0.486160 1.031936 0.624287 11.00000 0.09993 0.07633 = 0.06437 0.00579 0.02836 0.00484 AFIX 43 H30 2 0.493355 1.057504 0.617865 11.00000 -1.20000 AFIX 0 C91 1 0.771627 0.649920 0.671397 11.00000 0.06471 0.10986 = 0.08681 0.00912 0.01660 -0.00940 AFIX 43 H91 2 0.795115 0.663792 0.684772 11.00000 -1.20000 AFIX 0 C031 1 0.539086 0.441757 0.668927 11.00000 0.07851 0.09373 = 0.06400 0.01653 -0.00096 -0.00432 C90 1 0.752024 0.668625 0.727790 11.00000 0.06242 0.11564 = 0.08136 -0.01912 0.01487 -0.02157 AFIX 23 H90A 2 0.733959 0.691631 0.720502 11.00000 -1.20000 H90B 2 0.778173 0.680190 0.737504 11.00000 -1.20000 AFIX 0 C033 1 0.746104 0.781354 0.748190 11.00000 0.05122 0.10125 = 0.09185 -0.00233 0.01122 -0.00112 AFIX 43 H033 2 0.758168 0.763406 0.769606 11.00000 -1.20000 AFIX 0 C36 1 0.598440 1.080189 0.765769 11.00000 0.08454 0.08518 = 0.08787 -0.00283 -0.00984 -0.00317 AFIX 43 H36 2 0.606390 1.094492 0.790006 11.00000 -1.20000 AFIX 0 C96 1 0.764307 0.633846 0.633658 11.00000 0.06813 0.11890 = 0.09074 0.00226 0.02637 0.00562 C18 1 0.419734 0.837231 0.552558 11.00000 0.06417 0.11029 = 0.04916 -0.00014 -0.00111 -0.00080 AFIX 43 H18 2 0.412563 0.819398 0.530673 11.00000 -1.20000 AFIX 0 C037 1 0.646319 0.831846 0.590710 11.00000 0.07203 0.12319 = 0.08239 0.01195 0.03972 -0.00242 C038 1 0.749838 0.825287 0.699851 11.00000 0.08414 0.10430 = 0.12523 -0.01865 0.05495 -0.01679 AFIX 43 H038 2 0.764982 0.837870 0.687869 11.00000 -1.20000 AFIX 0 C35 1 0.584003 1.101532 0.730365 11.00000 0.09509 0.07169 = 0.09618 0.00565 -0.00109 -0.00507 C19 1 0.392352 0.862844 0.555160 11.00000 0.05891 0.12315 = 0.05932 -0.00257 -0.00310 0.00731 C03B 1 0.634066 0.622521 0.586427 11.00000 0.07803 0.10251 = 0.07260 -0.02811 0.02093 -0.02164 C03C 1 0.697650 0.816614 0.869941 11.00000 0.08460 0.10128 = 0.06153 -0.00499 0.00140 0.00401 AFIX 43 H03C 2 0.698643 0.825917 0.894672 11.00000 -1.20000 AFIX 0 C88 1 0.748143 0.648033 0.762401 11.00000 0.05139 0.13894 = 0.07331 -0.01413 0.00345 -0.02124 C03E 1 0.608786 0.531272 0.649397 11.00000 0.07465 0.13779 = 0.05135 -0.00012 0.01161 0.01780 AFIX 43 H03E 2 0.613168 0.509407 0.635100 11.00000 -1.20000 AFIX 0 C11 1 0.454271 0.594360 0.594512 11.00000 0.06545 0.10311 = 0.09645 -0.00338 0.00694 -0.00894 AFIX 23 H11A 2 0.427976 0.599362 0.592845 11.00000 -1.20000 H11B 2 0.471946 0.597616 0.622510 11.00000 -1.20000 AFIX 0 C29 1 0.447449 1.023595 0.613260 11.00000 0.06329 0.09393 = 0.07739 0.01393 0.01159 0.01751 C15 1 0.481888 0.691461 0.534168 11.00000 0.06719 0.09056 = 0.07200 0.00063 -0.00263 -0.00696 AFIX 43 H15 2 0.487603 0.714659 0.522423 11.00000 -1.20000 AFIX 0 C03I 1 0.678397 0.647088 0.814057 11.00000 0.05330 0.13474 = 0.07422 -0.02078 0.01422 -0.00452 AFIX 23 H03A 2 0.683997 0.672524 0.829309 11.00000 -1.20000 H03B 2 0.656518 0.652312 0.788695 11.00000 -1.20000 AFIX 0 C03J 1 0.696865 0.923934 0.857341 11.00000 0.06308 0.07985 = 0.09068 -0.00123 -0.00790 -0.00124 AFIX 43 H03J 2 0.715433 0.903875 0.870329 11.00000 -1.20000 AFIX 0 C14 1 0.444678 0.677375 0.519760 11.00000 0.07098 0.10292 = 0.08747 0.00551 -0.00621 0.00052 C54 1 0.484613 0.829692 0.511090 11.00000 0.07670 0.13410 = 0.06025 0.01278 0.00756 -0.00550 AFIX 43 H54 2 0.458923 0.838248 0.504381 11.00000 -1.20000 AFIX 0 C03N 1 0.663321 0.591259 0.610570 11.00000 0.08763 0.09041 = 0.09832 -0.03793 0.04656 -0.01455 AFIX 23 H03D 2 0.654551 0.578903 0.629958 11.00000 -1.20000 H03F 2 0.664979 0.569681 0.592794 11.00000 -1.20000 AFIX 0 C95 1 0.729420 0.613827 0.615382 11.00000 0.08528 0.10484 = 0.08838 -0.00351 0.02986 0.00758 AFIX 43 H95 2 0.723602 0.602571 0.589988 11.00000 -1.20000 AFIX 0 C03P 1 0.581748 0.676433 0.534947 11.00000 0.09012 0.13570 = 0.05375 -0.00503 0.00446 -0.02046 AFIX 43 H03P 2 0.562958 0.693816 0.517136 11.00000 -1.20000 AFIX 0 PART 1 C124 1 0.463492 0.480055 0.601308 11.00000 0.08723 0.08144 = 0.07853 -0.01234 -0.01980 -0.01732 PART 0 C62 1 0.503378 0.422411 0.647185 11.00000 0.10802 0.08492 = 0.08100 0.00920 -0.01035 -0.02176 C82 1 0.683439 0.614303 0.877200 11.00000 0.05444 0.15902 = 0.06302 -0.01371 0.00849 -0.00803 AFIX 43 H82 2 0.704534 0.631584 0.890675 11.00000 -1.20000 AFIX 0 C57 1 0.559305 0.805386 0.531293 11.00000 0.07576 0.11910 = 0.07056 -0.00260 0.02015 -0.00308 C5 1 0.671694 0.588334 0.899892 11.00000 0.06734 0.20487 = 0.05689 -0.01637 0.00358 -0.00691 C85 1 0.745650 0.616340 0.831334 11.00000 0.05327 0.18902 = 0.05181 -0.00234 -0.00016 0.00073 AFIX 43 H85 2 0.744941 0.606358 0.855161 11.00000 -1.20000 AFIX 0 C03W 1 0.633689 0.925601 0.683246 11.00000 0.04820 0.13610 = 0.07668 0.00258 0.01316 -0.00534 AFIX 43 H03W 2 0.649743 0.947574 0.683321 11.00000 -1.20000 AFIX 0 C03X 1 0.634463 0.810415 0.555008 11.00000 0.09254 0.14391 = 0.07352 -0.00140 0.04340 0.00229 C03Y 1 0.720360 0.783436 0.868934 11.00000 0.07130 0.10527 = 0.07653 -0.00846 -0.01168 0.00340 C03Z 1 0.608643 0.659661 0.523330 11.00000 0.09682 0.17556 = 0.05622 -0.02647 0.02815 -0.03481 C040 1 0.682683 0.847375 0.610564 11.00000 0.08369 0.10782 = 0.08333 0.00838 0.04539 0.00169 C041 1 0.633390 0.631504 0.549283 11.00000 0.08412 0.14891 = 0.06645 -0.03269 0.02772 -0.01788 AFIX 43 H041 2 0.650825 0.617647 0.541036 11.00000 -1.20000 AFIX 0 C66 1 0.572505 0.418699 0.689831 11.00000 0.09005 0.08721 = 0.07975 0.00294 0.00739 0.00514 C67 1 0.467761 0.447090 0.630380 11.00000 0.08422 0.07182 = 0.09655 0.00583 -0.01706 -0.01844 AFIX 23 H67A 2 0.463834 0.459399 0.652930 11.00000 -1.20000 H67B 2 0.446221 0.428149 0.617706 11.00000 -1.20000 AFIX 0 C044 1 0.598871 0.787989 0.538844 11.00000 0.09172 0.15124 = 0.07804 -0.01903 0.04058 -0.01515 AFIX 23 H04A 2 0.602218 0.764531 0.556470 11.00000 -1.20000 H04B 2 0.597199 0.777054 0.513254 11.00000 -1.20000 AFIX 0 C77 1 0.627669 0.429383 0.826124 11.00000 0.09247 0.14130 = 0.09625 0.04594 0.03587 0.05153 C53 1 0.499551 0.833392 0.483086 11.00000 0.07337 0.18200 = 0.06748 0.02526 0.01461 -0.01415 C144 1 0.350847 0.863563 0.523548 11.00000 0.06947 0.15926 = 0.06785 -0.01254 -0.00840 0.00314 C116 1 0.747764 0.763203 0.907399 11.00000 0.12586 0.12492 = 0.07006 0.00745 -0.00911 0.03669 C79 1 0.791648 0.639822 0.614006 11.00000 0.09903 0.15084 = 0.10935 0.02248 0.05381 0.00393 C04C 1 0.698186 0.822764 0.556116 11.00000 0.10760 0.15293 = 0.09524 -0.00626 0.05157 -0.02070 C04D 1 0.811288 0.789323 0.741941 11.00000 0.05491 0.12116 = 0.15765 -0.02120 0.03508 -0.01240 C89 1 0.779797 0.626494 0.790058 11.00000 0.04861 0.20377 = 0.07997 -0.00514 0.01387 0.00336 AFIX 43 H89 2 0.802155 0.623065 0.784797 11.00000 -1.20000 AFIX 0 C109 1 0.681142 0.992614 0.842018 11.00000 0.08106 0.07949 = 0.10116 -0.00667 -0.01383 -0.00787 AFIX 43 H109 2 0.688926 1.020021 0.844291 11.00000 -1.20000 AFIX 0 C84 1 0.779108 0.610368 0.824372 11.00000 0.05478 0.23160 = 0.06479 0.01225 0.00570 0.02036 C72 1 0.623735 0.422517 0.787206 11.00000 0.08553 0.13811 = 0.07993 0.02959 0.02177 0.04053 AFIX 43 H72 2 0.631185 0.397034 0.780879 11.00000 -1.20000 AFIX 0 C3 1 0.690431 0.586071 0.944382 11.00000 0.10430 0.19868 = 0.07959 -0.01290 0.00919 -0.02050 PART 2 C80 1 0.639768 0.563737 0.879148 11.00000 0.06091 0.16780 = 0.06319 -0.00101 0.01678 0.00704 AFIX 43 H80 2 0.630213 0.546556 0.893752 11.00000 -1.20000 AFIX 0 C45 1 0.416735 1.054842 0.589683 11.00000 0.09205 0.12415 = 0.09352 0.01787 0.02439 0.03180 C04L 1 0.694232 0.865701 0.652110 11.00000 0.07043 0.10017 = 0.09965 0.00025 0.03603 -0.01606 AFIX 23 H04C 2 0.713864 0.886749 0.655984 11.00000 -1.20000 H04D 2 0.671518 0.878878 0.653733 11.00000 -1.20000 AFIX 0 C76 1 0.614581 0.465252 0.834125 11.00000 0.06993 0.17404 = 0.06607 0.02952 0.01484 0.02106 AFIX 43 H76 2 0.615240 0.469898 0.859787 11.00000 -1.20000 AFIX 0 C04N 1 0.661064 0.807784 0.538207 11.00000 0.10503 0.13702 = 0.08842 -0.01398 0.04364 -0.01212 AFIX 43 H04N 2 0.653622 0.795116 0.513185 11.00000 -1.20000 AFIX 0 C46 1 0.424231 1.093036 0.614885 11.00000 0.11856 0.11482 = 0.16007 0.02912 0.03777 0.03392 AFIX 137 H46A 2 0.403441 1.112368 0.602293 11.00000 -1.50000 H46B 2 0.448653 1.105017 0.617329 11.00000 -1.50000 H46C 2 0.425397 1.086175 0.641165 11.00000 -1.50000 AFIX 0 C108 1 0.708053 0.963915 0.861472 11.00000 0.06914 0.09508 = 0.11603 -0.00700 -0.02378 -0.01093 PART 1 C42 1 0.443756 0.540449 0.543348 11.00000 0.11853 0.08790 = 0.08988 0.00211 -0.01996 -0.01903 AFIX 43 H42 2 0.435181 0.561073 0.523949 11.00000 -1.20000 AFIX 0 PART 2 C44 1 0.376534 1.039713 0.579953 11.00000 0.07412 0.13504 = 0.14578 0.04393 0.01757 0.04816 AFIX 137 H44A 2 0.373112 1.034282 0.604458 11.00000 -1.50000 H44B 2 0.372363 1.014862 0.564467 11.00000 -1.50000 H44C 2 0.358025 1.060171 0.564615 11.00000 -1.50000 AFIX 0 C04T 1 0.708388 0.843755 0.592491 11.00000 0.10976 0.14766 = 0.09598 -0.00633 0.05508 -0.01630 AFIX 43 H04T 2 0.733155 0.855467 0.604591 11.00000 -1.20000 AFIX 0 C52 1 0.536977 0.821538 0.493706 11.00000 0.10729 0.16255 = 0.06438 0.00439 0.02550 -0.01607 AFIX 43 H52 2 0.548302 0.824307 0.475045 11.00000 -1.20000 AFIX 0 PART 1 C40 1 0.443107 0.499169 0.530629 11.00000 0.16501 0.10462 = 0.08868 -0.01213 -0.00508 -0.01577 PART 2 C04W 1 0.730405 0.817730 0.539524 11.00000 0.10687 0.13966 = 0.10591 -0.00079 0.05733 0.00255 PART 0 C101 1 0.412843 0.696647 0.482490 11.00000 0.08056 0.12722 = 0.12314 0.02643 -0.02784 -0.00405 PART 2 C63 1 0.502629 0.381768 0.647465 11.00000 0.12341 0.09026 = 0.14127 0.01109 -0.04122 0.00531 AFIX 43 H63 2 0.479161 0.368502 0.632552 11.00000 -1.20000 AFIX 0 PART 1 C39 1 0.452031 0.470567 0.559738 11.00000 0.14243 0.09855 = 0.08118 0.00616 -0.02639 -0.01333 AFIX 43 H39 2 0.450643 0.443020 0.552315 11.00000 -1.20000 AFIX 0 C114 1 0.577611 1.148268 0.730792 11.00000 0.18146 0.08036 = 0.12557 0.01403 0.01788 0.01598 PART 2 C50 1 0.475821 0.852478 0.442230 11.00000 0.11050 0.25043 = 0.09022 0.04508 0.03248 -0.01388 C65 1 0.568935 0.378227 0.689390 11.00000 0.11058 0.11266 = 0.13158 -0.00857 -0.01720 0.00651 AFIX 43 H65 2 0.590787 0.362321 0.703926 11.00000 -1.20000 AFIX 0 C129 1 0.832454 0.829628 0.751133 11.00000 0.06737 0.13975 = 0.28863 0.00783 0.01919 -0.03711 AFIX 137 H12A 2 0.825138 0.844737 0.769890 11.00000 -1.50000 H12B 2 0.825621 0.845198 0.726726 11.00000 -1.50000 H12C 2 0.860177 0.824797 0.762675 11.00000 -1.50000 AFIX 0 C134 1 0.652040 0.413883 0.899334 11.00000 0.14654 0.19564 = 0.10776 0.06009 0.03990 0.02970 AFIX 137 H13A 2 0.664380 0.440320 0.902429 11.00000 -1.50000 H13B 2 0.669080 0.395283 0.919170 11.00000 -1.50000 H13C 2 0.627894 0.416543 0.902859 11.00000 -1.50000 AFIX 0 C60 1 0.610076 0.669084 0.482671 11.00000 0.15410 0.19499 = 0.07213 -0.01454 0.04708 -0.03655 C43 1 0.421674 1.064269 0.550856 11.00000 0.10764 0.20386 = 0.11413 0.07543 0.03164 0.05875 AFIX 137 H43A 2 0.401982 1.083551 0.535201 11.00000 -1.50000 H43B 2 0.419026 1.039361 0.535741 11.00000 -1.50000 H43C 2 0.447140 1.075858 0.557060 11.00000 -1.50000 AFIX 0 PART 1 C7 1 0.431686 0.489013 0.485164 11.00000 0.16673 0.14817 = 0.10103 -0.00403 0.01540 -0.01005 PART 0 C37 1 0.749969 0.975796 0.886423 11.00000 0.10008 0.13037 = 0.16892 0.00926 -0.00471 -0.01583 C121 1 0.643859 0.397474 0.857980 11.00000 0.14024 0.16026 = 0.13002 0.02877 0.05899 0.04006 C126 1 0.825794 0.761908 0.777827 11.00000 0.04469 0.14603 = 0.22595 0.03269 -0.00158 0.01542 AFIX 137 H12D 2 0.851213 0.751578 0.781721 11.00000 -1.50000 H12E 2 0.808007 0.739315 0.773694 11.00000 -1.50000 H12F 2 0.827519 0.777143 0.801219 11.00000 -1.50000 AFIX 0 C120 1 0.816383 0.769047 0.708669 11.00000 0.10131 0.16591 = 0.23556 -0.03361 0.09476 -0.00870 AFIX 137 H12G 2 0.805669 0.785967 0.685035 11.00000 -1.50000 H12H 2 0.803085 0.743040 0.703569 11.00000 -1.50000 H12I 2 0.843770 0.764696 0.715351 11.00000 -1.50000 AFIX 0 C64 1 0.533874 0.358942 0.668081 11.00000 0.12313 0.08924 = 0.15001 -0.00150 -0.01308 -0.00265 C68 1 0.828309 0.618012 0.637698 11.00000 0.09373 0.23869 = 0.14474 0.04745 0.06029 0.04603 AFIX 137 H68A 2 0.823515 0.588928 0.636256 11.00000 -1.50000 H68B 2 0.837735 0.626805 0.665277 11.00000 -1.50000 H68C 2 0.847562 0.624095 0.626997 11.00000 -1.50000 AFIX 0 C122 1 0.814339 0.588589 0.854275 11.00000 0.10662 0.19322 = 0.12825 0.01423 0.04567 0.02865 C133 1 0.743333 0.857510 0.533629 11.00000 0.17134 0.20542 = 0.16338 -0.00118 0.10951 -0.01994 AFIX 137 H13D 2 0.721362 0.873258 0.516094 11.00000 -1.50000 H13E 2 0.762127 0.854812 0.521700 11.00000 -1.50000 H13F 2 0.755220 0.871253 0.559123 11.00000 -1.50000 AFIX 0 C107 1 0.713124 0.795453 0.499137 11.00000 0.12666 0.23934 = 0.11750 -0.02731 0.06886 -0.01999 AFIX 137 H10A 2 0.703788 0.768880 0.502815 11.00000 -1.50000 H10B 2 0.732924 0.792226 0.488593 11.00000 -1.50000 H10C 2 0.691781 0.811230 0.480579 11.00000 -1.50000 AFIX 0 C105 1 0.763398 0.792179 0.939627 11.00000 0.17662 0.19331 = 0.11759 -0.00971 -0.04376 0.05930 AFIX 137 H10D 2 0.744946 0.814073 0.935758 11.00000 -1.50000 H10E 2 0.787452 0.803236 0.939972 11.00000 -1.50000 H10F 2 0.768286 0.778674 0.964779 11.00000 -1.50000 AFIX 0 C106 1 0.762353 0.793546 0.568094 11.00000 0.10806 0.21303 = 0.15793 -0.00937 0.06535 0.02602 AFIX 137 H10G 2 0.775969 0.809602 0.591843 11.00000 -1.50000 H10H 2 0.780161 0.785895 0.556002 11.00000 -1.50000 H10I 2 0.751968 0.769212 0.575252 11.00000 -1.50000 AFIX 0 C71 1 0.613567 0.365184 0.848115 11.00000 0.26077 0.10316 = 0.16959 0.03578 0.03871 0.00122 AFIX 137 H71A 2 0.589575 0.377022 0.847154 11.00000 -1.50000 H71B 2 0.622062 0.344150 0.868396 11.00000 -1.50000 H71C 2 0.609372 0.353393 0.822383 11.00000 -1.50000 AFIX 0 C130 1 0.530413 0.310534 0.672453 11.00000 0.19318 0.16134 = 0.20873 0.01076 0.03890 -0.01276 C69 1 0.347998 0.849889 0.485222 11.00000 0.11570 0.24912 = 0.10407 -0.03563 -0.01821 0.01531 AFIX 137 H69A 2 0.358027 0.822386 0.487468 11.00000 -1.50000 H69B 2 0.362963 0.867776 0.475631 11.00000 -1.50000 H69C 2 0.321076 0.850249 0.466629 11.00000 -1.50000 AFIX 0 C6 1 0.778972 0.623604 0.573505 11.00000 0.16383 0.20408 = 0.12411 -0.01906 0.08368 -0.02337 AFIX 137 H6A 2 0.800245 0.624858 0.564866 11.00000 -1.50000 H6B 2 0.757442 0.639658 0.555623 11.00000 -1.50000 H6C 2 0.770824 0.595546 0.573177 11.00000 -1.50000 AFIX 0 PART 1 C10 1 0.440272 0.447891 0.478808 11.00000 0.26398 0.16101 = 0.10001 -0.03768 0.01493 -0.06948 AFIX 137 H10J 2 0.468123 0.443948 0.490002 11.00000 -1.50000 H10K 2 0.429935 0.442260 0.450423 11.00000 -1.50000 H10L 2 0.428586 0.429559 0.491686 11.00000 -1.50000 AFIX 0 PART 0 C58 1 0.596761 0.634936 0.456504 11.00000 0.24152 0.24202 = 0.10936 -0.04109 0.09008 -0.07272 AFIX 137 H58A 2 0.597921 0.641337 0.431077 11.00000 -1.50000 H58B 2 0.570238 0.628726 0.452459 11.00000 -1.50000 H58C 2 0.613090 0.611575 0.468222 11.00000 -1.50000 AFIX 0 C51 1 0.465280 0.892838 0.444955 11.00000 0.21304 0.19826 = 0.17941 0.08673 0.06712 0.06135 AFIX 137 H51A 2 0.445074 0.893426 0.455162 11.00000 -1.50000 H51B 2 0.455788 0.905290 0.418738 11.00000 -1.50000 H51C 2 0.487668 0.907786 0.462854 11.00000 -1.50000 AFIX 0 C103 1 0.533898 1.158172 0.706488 11.00000 0.19044 0.12475 = 0.19084 -0.01141 0.02491 0.04060 AFIX 137 H10M 2 0.518511 1.146115 0.719606 11.00000 -1.50000 H10N 2 0.525815 1.147114 0.679783 11.00000 -1.50000 H10O 2 0.530213 1.187440 0.704976 11.00000 -1.50000 AFIX 0 C38 1 0.776026 0.939765 0.905155 11.00000 0.09324 0.14009 = 0.25089 -0.00633 -0.03749 -0.00407 AFIX 137 H38A 2 0.762268 0.920434 0.914835 11.00000 -1.50000 H38B 2 0.799075 0.949081 0.927229 11.00000 -1.50000 H38C 2 0.783408 0.926723 0.885386 11.00000 -1.50000 AFIX 0 PART 1 C78 1 0.321985 0.866276 0.540317 31.00000 0.05510 0.16134 = 0.10001 -0.00029 0.00657 -0.02371 AFIX 137 H78A 2 0.296616 0.860550 0.519770 31.00000 -1.50000 H78B 2 0.322151 0.893475 0.550709 31.00000 -1.50000 H78C 2 0.327811 0.846624 0.561731 31.00000 -1.50000 AFIX 0 PART 0 C33 1 0.751345 1.002771 0.917865 11.00000 0.13650 0.17380 = 0.21151 -0.04953 -0.02687 -0.00007 AFIX 137 H33A 2 0.753927 1.030605 0.910408 11.00000 -1.50000 H33B 2 0.773368 0.995851 0.942126 11.00000 -1.50000 H33C 2 0.727670 1.000086 0.922311 11.00000 -1.50000 AFIX 0 C48 1 0.498166 0.851817 0.415524 11.00000 0.20037 0.30042 = 0.11123 0.07447 0.06662 -0.02214 AFIX 137 H48A 2 0.522285 0.866614 0.428299 11.00000 -1.50000 H48B 2 0.482772 0.864546 0.390205 11.00000 -1.50000 H48C 2 0.503710 0.823871 0.411014 11.00000 -1.50000 AFIX 0 C61 1 0.648709 0.684728 0.489681 11.00000 0.21400 0.24789 = 0.13911 0.01383 0.09124 -0.06255 AFIX 137 H61A 2 0.667949 0.664065 0.502933 11.00000 -1.50000 H61B 2 0.653863 0.708799 0.506367 11.00000 -1.50000 H61C 2 0.649905 0.691683 0.464385 11.00000 -1.50000 AFIX 0 C49 1 0.438941 0.826289 0.422967 11.00000 0.17942 0.27057 = 0.09625 0.04477 -0.00048 -0.03582 AFIX 137 H49A 2 0.446181 0.798620 0.419675 11.00000 -1.50000 H49B 2 0.422825 0.837511 0.397121 11.00000 -1.50000 H49C 2 0.424650 0.826284 0.440003 11.00000 -1.50000 AFIX 0 PART 1 C4 1 0.667937 0.565475 0.963360 11.00000 0.17302 0.29657 = 0.09010 0.00731 0.02362 -0.05159 AFIX 137 H4A 2 0.671633 0.536303 0.962765 11.00000 -1.50000 H4B 2 0.640705 0.571903 0.949156 11.00000 -1.50000 H4C 2 0.676483 0.574494 0.990808 11.00000 -1.50000 AFIX 0 PART 0 C112 1 0.384527 0.667619 0.459793 11.00000 0.17268 0.15329 = 0.14184 0.01622 -0.05395 -0.01744 AFIX 137 H11C 2 0.379899 0.648516 0.477674 11.00000 -1.50000 H11D 2 0.393829 0.653034 0.442238 11.00000 -1.50000 H11E 2 0.360578 0.681549 0.444018 11.00000 -1.50000 AFIX 0 PART 1 C8 1 0.447335 0.518583 0.465115 11.00000 0.26663 0.18457 = 0.11294 -0.01848 0.04656 -0.03269 AFIX 137 H8A 2 0.433270 0.544035 0.461481 11.00000 -1.50000 H8B 2 0.444491 0.507949 0.439328 11.00000 -1.50000 H8C 2 0.474554 0.523245 0.481327 11.00000 -1.50000 AFIX 0 PART 0 C125 1 0.554833 0.295643 0.652355 11.00000 0.26729 0.20573 = 0.23642 -0.01586 0.07406 0.00550 AFIX 137 H12J 2 0.544367 0.304981 0.624916 11.00000 -1.50000 H12K 2 0.555298 0.266126 0.652878 11.00000 -1.50000 H12L 2 0.580967 0.305982 0.665993 11.00000 -1.50000 AFIX 0 C131 1 0.765419 0.998639 0.859964 11.00000 0.10402 0.20427 = 0.23759 0.02373 0.00544 -0.02514 AFIX 137 H13G 2 0.768018 0.980109 0.840497 11.00000 -1.50000 H13H 2 0.790541 1.010135 0.876107 11.00000 -1.50000 H13I 2 0.747624 1.020347 0.846290 11.00000 -1.50000 AFIX 0 PART 1 C9 1 0.390122 0.494040 0.470417 11.00000 0.19622 0.24907 = 0.17723 -0.03308 0.00395 -0.01669 AFIX 3 H9A 2 0.381052 0.485530 0.490647 11.00000 -1.50000 H9B 2 0.377852 0.477520 0.446687 11.00000 -1.50000 H9C 2 0.383582 0.522430 0.463887 11.00000 -1.50000 AFIX 0 PART 0 C123 1 0.544725 0.297873 0.714242 11.00000 0.22073 0.19321 = 0.20933 0.03861 0.03300 -0.03406 AFIX 3 H12M 2 0.568555 0.282503 0.721242 11.00000 -1.50000 H12N 2 0.525285 0.280963 0.717972 11.00000 -1.50000 H12O 2 0.549535 0.321723 0.731172 11.00000 -1.50000 AFIX 0 C97 1 0.799537 0.685100 0.614292 11.00000 0.19290 0.17406 = 0.19987 0.03149 0.10280 -0.00307 AFIX 137 H97A 2 0.809648 0.695036 0.641526 11.00000 -1.50000 H97B 2 0.775645 0.699262 0.598782 11.00000 -1.50000 H97C 2 0.818366 0.689971 0.602751 11.00000 -1.50000 AFIX 0 PART 1 C102 1 0.722571 0.740938 0.924003 11.00000 0.19433 0.20285 = 0.13920 0.04731 0.01695 0.01596 AFIX 137 H10P 2 0.738750 0.726636 0.948095 11.00000 -1.50000 H10Q 2 0.706446 0.721525 0.904460 11.00000 -1.50000 H10R 2 0.706246 0.760274 0.930179 11.00000 -1.50000 AFIX 0 PART 0 C113 1 0.684821 0.386851 0.860021 11.00000 0.20270 0.27434 = 0.19801 0.08421 0.09095 0.13264 AFIX 137 H11F 2 0.683198 0.363205 0.843532 11.00000 -1.50000 H11G 2 0.701903 0.380959 0.887399 11.00000 -1.50000 H11H 2 0.694968 0.409746 0.850407 11.00000 -1.50000 AFIX 0 PART 1 C118 1 0.785855 0.751002 0.900891 10.50000 0.09764 0.18417 = 0.11245 0.00557 -0.00317 0.04970 AFIX 137 H11I 2 0.794604 0.774081 0.890111 10.50000 -1.50000 H11J 2 0.780150 0.728369 0.882386 10.50000 -1.50000 H11K 2 0.806004 0.743125 0.926212 10.50000 -1.50000 AFIX 0 PART 0 C59 1 0.579841 0.704121 0.460157 11.00000 0.27001 0.26623 = 0.09560 0.02938 0.07079 0.03778 AFIX 137 H59A 2 0.586017 0.715053 0.438709 11.00000 -1.50000 H59B 2 0.581303 0.725671 0.478851 11.00000 -1.50000 H59C 2 0.553845 0.692910 0.449241 11.00000 -1.50000 AFIX 0 PART 1 C145 1 0.346150 0.909019 0.503394 31.00000 0.11399 0.13593 = 0.10106 0.03312 -0.00205 0.02312 AFIX 137 H14A 2 0.369436 0.915774 0.499323 31.00000 -1.50000 H14B 2 0.342166 0.928933 0.521008 31.00000 -1.50000 H14C 2 0.324076 0.909180 0.477955 31.00000 -1.50000 AFIX 0 C1 1 0.729258 0.565803 0.956870 11.00000 0.16258 0.28699 = 0.14033 0.02563 -0.00411 0.03248 AFIX 137 H1A 2 0.745350 0.573412 0.984102 11.00000 -1.50000 H1B 2 0.741644 0.574405 0.939376 11.00000 -1.50000 H1C 2 0.725865 0.536498 0.955201 11.00000 -1.50000 AFIX 0 C2 1 0.701072 0.624143 0.961663 11.00000 0.30106 0.22259 = 0.09844 -0.02877 0.00917 -0.01968 AFIX 137 H2A 2 0.678488 0.641692 0.953229 11.00000 -1.50000 H2B 2 0.720373 0.635886 0.953381 11.00000 -1.50000 H2C 2 0.711799 0.621483 0.990467 11.00000 -1.50000 AFIX 0 PART 0 C117 1 0.581032 1.164640 0.768699 11.00000 0.27037 0.09771 = 0.17555 0.00799 0.02797 0.04417 AFIX 137 H11L 2 0.564782 1.188597 0.764315 11.00000 -1.50000 H11M 2 0.607795 1.172006 0.784281 11.00000 -1.50000 H11N 2 0.572820 1.144323 0.782984 11.00000 -1.50000 AFIX 0 C115 1 0.600650 1.166804 0.709271 11.00000 0.21329 0.14799 = 0.26353 0.02145 0.06443 -0.01952 AFIX 137 H11O 2 0.599430 1.149109 0.687548 11.00000 -1.50000 H11P 2 0.627423 1.170012 0.727730 11.00000 -1.50000 H11Q 2 0.589899 1.193202 0.698706 11.00000 -1.50000 AFIX 0 PART 1 C132 1 0.384685 0.717189 0.504323 21.00000 0.08809 0.13018 = 0.14485 0.01408 0.01819 0.01304 AFIX 137 H13J 2 0.364794 0.734031 0.485145 21.00000 -1.50000 H13K 2 0.400572 0.733711 0.526896 21.00000 -1.50000 H13L 2 0.372598 0.695563 0.513406 21.00000 -1.50000 AFIX 0 C110 1 0.424981 0.733993 0.469482 21.00000 0.10311 0.12251 = 0.11277 0.03417 -0.00785 0.01013 AFIX 137 H11R 2 0.441811 0.727462 0.455908 21.00000 -1.50000 H11S 2 0.438866 0.750962 0.492469 21.00000 -1.50000 H11T 2 0.402368 0.748484 0.451387 21.00000 -1.50000 AFIX 0 PART 2 C128 1 0.403728 0.737480 0.485640 -21.00000 0.09793 0.11625 = 0.11419 0.01864 0.00789 0.01266 AFIX 137 H12P 2 0.379392 0.744215 0.463895 -21.00000 -1.50000 H12Q 2 0.424109 0.754773 0.484343 -21.00000 -1.50000 H12R 2 0.401371 0.741730 0.510863 -21.00000 -1.50000 AFIX 0 C111 1 0.430028 0.695143 0.446033 -21.00000 0.12681 0.14907 = 0.11187 0.01642 0.00379 0.01990 AFIX 137 H11U 2 0.430237 0.667211 0.437520 -21.00000 -1.50000 H11V 2 0.456170 0.705961 0.456169 -21.00000 -1.50000 H11W 2 0.413507 0.711397 0.423554 -21.00000 -1.50000 AFIX 0 PART 0 C138 1 0.489072 0.295648 0.654692 11.00000 0.21441 0.16069 = 0.29426 0.03119 0.00955 -0.03507 AFIX 137 H13M 2 0.472105 0.316570 0.657464 11.00000 -1.50000 H13N 2 0.486772 0.271240 0.668534 11.00000 -1.50000 H13O 2 0.481762 0.289563 0.626660 11.00000 -1.50000 AFIX 0 PART 2 C70 1 0.332932 0.827118 0.532379 -31.00000 0.07056 0.17766 = 0.11342 -0.00964 -0.00296 -0.01631 AFIX 3 H70A 2 0.304992 0.829558 0.519129 -31.00000 -1.50000 H70B 2 0.340272 0.824848 0.560919 -31.00000 -1.50000 H70C 2 0.341422 0.803038 0.522739 -31.00000 -1.50000 AFIX 0 C136 1 0.759351 0.725582 0.902588 10.50000 0.19349 0.12273 = 0.09277 0.02919 0.00167 0.06220 AFIX 137 H13P 2 0.782571 0.718522 0.925604 10.50000 -1.50000 H13Q 2 0.764835 0.724896 0.878787 10.50000 -1.50000 H13R 2 0.739004 0.706198 0.899903 10.50000 -1.50000 AFIX 0 C137 1 0.325593 0.898783 0.532577 -31.00000 0.13817 0.11810 = 0.13636 -0.03240 0.01430 0.00559 AFIX 137 H13S 2 0.332570 0.924992 0.525129 -31.00000 -1.50000 H13T 2 0.330745 0.898857 0.560784 -31.00000 -1.50000 H13U 2 0.298265 0.893698 0.517252 -31.00000 -1.50000 AFIX 0 PART 1 C127 1 0.806101 0.559216 0.879745 41.00000 0.11923 0.17544 = 0.15537 0.02150 0.02874 0.03290 AFIX 137 H12S 2 0.790641 0.572092 0.892351 41.00000 -1.50000 H12T 2 0.830247 0.549612 0.900081 41.00000 -1.50000 H12U 2 0.791928 0.536381 0.863768 41.00000 -1.50000 AFIX 0 C47 1 0.831718 0.621503 0.882258 41.00000 0.15365 0.20494 = 0.16805 0.00706 0.03722 0.03032 AFIX 137 H47A 2 0.837197 0.644213 0.868334 41.00000 -1.50000 H47B 2 0.855632 0.612093 0.903100 41.00000 -1.50000 H47C 2 0.813926 0.630173 0.894020 41.00000 -1.50000 AFIX 0 C119 1 0.843348 0.581134 0.841012 41.00000 0.09847 0.18427 = 0.14246 0.01156 0.03778 0.04499 AFIX 137 H11X 2 0.834107 0.562032 0.818975 41.00000 -1.50000 H11Y 2 0.865660 0.569711 0.862568 41.00000 -1.50000 H 2 0.850676 0.606418 0.832168 41.00000 -1.50000 AFIX 0 PART 0 NA2 3 0.572366 0.660916 0.753747 11.00000 0.15856 0.25567 = 0.15011 -0.02469 0.04510 0.00140 NA1 3 0.517431 0.791219 0.686086 11.00000 0.13894 0.22704 = 0.16683 -0.00606 0.04282 -0.00956 O1 4 0.599798 0.739328 0.771660 11.00000 0.23436 0.19835 = 0.15934 0.02979 0.07627 0.00764 AFIX 7 H1D 2 0.621298 0.745761 0.764197 11.00000 -1.50000 H1E 2 0.611792 0.744414 0.800080 11.00000 -1.50000 AFIX 0 O12 4 0.505949 0.714940 0.650946 11.00000 0.16315 0.12697 = 0.21165 -0.03262 -0.02805 0.04114 AFIX 7 H12V 2 0.476331 0.707548 0.630729 11.00000 -1.50000 H12W 2 0.510120 0.688182 0.670365 11.00000 -1.50000 AFIX 0 PART 2 C104 1 0.814557 0.582762 0.893093 -41.00000 0.12164 0.17517 = 0.11850 0.01594 0.04561 0.04331 AFIX 137 H10S 2 0.817700 0.608839 0.906466 -41.00000 -1.50000 H10T 2 0.835849 0.564972 0.908437 -41.00000 -1.50000 H10U 2 0.790271 0.570516 0.890750 -41.00000 -1.50000 AFIX 0 C139 1 0.846316 0.616590 0.864079 -41.00000 0.11971 0.20101 = 0.16593 0.01139 0.05437 0.01968 AFIX 137 H13V 2 0.855547 0.616791 0.842763 -41.00000 -1.50000 H13W 2 0.867112 0.608112 0.888713 -41.00000 -1.50000 H13X 2 0.837803 0.643706 0.867356 -41.00000 -1.50000 AFIX 0 C27 1 0.820110 0.549419 0.832976 -41.00000 0.12840 0.18116 = 0.14926 0.03457 0.02590 0.03641 AFIX 137 H27A 2 0.801161 0.529093 0.832341 -41.00000 -1.50000 H27B 2 0.845993 0.538767 0.847434 -41.00000 -1.50000 H27C 2 0.816757 0.556086 0.805933 -41.00000 -1.50000 AFIX 0 PART 0 O2 4 0.529433 0.646991 0.800690 11.00000 0.16459 0.16648 = 0.19616 -0.03001 0.07949 -0.02996 AFIX 7 H2D 2 0.507462 0.633210 0.786871 11.00000 -1.50000 H2E 2 0.520617 0.670612 0.806448 11.00000 -1.50000 AFIX 0 O36 4 0.454380 0.815233 0.710653 11.00000 0.22430 0.24521 = 0.17540 -0.00775 0.05577 -0.02049 AFIX 7 H36A 2 0.462344 0.817109 0.740040 11.00000 -1.50000 H36B 2 0.433499 0.794667 0.704124 11.00000 -1.50000 AFIX 0 HKLF 4 REM zn1021_0m_a.res in C2/c REM wR2 = 0.3040, GooF = S = 1.046, Restrained GooF = 1.086 for all data REM R1 = 0.0929 for 18322 Fo > 4sig(Fo) and 0.1313 for all 30448 data REM 2223 parameters refined using 606 restraints END WGHT 0.1855 45.7923 REM Highest difference peak 0.784, deepest hole -0.622, 1-sigma level 0.076 Q1 1 0.5220 0.7332 0.7754 11.00000 0.05 0.78 Q2 1 0.5979 0.5862 0.7380 11.00000 0.05 0.63 Q3 1 0.6601 0.6074 0.9616 11.00000 0.05 0.61 Q4 1 0.5113 0.2999 0.6197 11.00000 0.05 0.52 Q5 1 0.6362 0.8776 0.7240 11.00000 0.05 0.47 Q6 1 0.6253 1.1628 0.7495 11.00000 0.05 0.46 Q7 1 0.5524 0.5655 0.5982 11.00000 0.05 0.46 Q8 1 0.4172 0.5011 0.5421 11.00000 0.05 0.45 Q9 1 0.5817 0.3001 0.6416 11.00000 0.05 0.43 Q10 1 0.5642 0.9207 0.6214 11.00000 0.05 0.41 Q11 1 0.6980 0.5384 0.9589 11.00000 0.05 0.41 Q12 1 0.6749 0.9017 0.7438 11.00000 0.05 0.41 Q13 1 0.5608 1.1601 0.6803 11.00000 0.05 0.40 Q14 1 0.5656 0.6170 0.7394 11.00000 0.05 0.40 Q15 1 0.5187 0.8425 0.6855 11.00000 0.05 0.39 Q16 1 0.6222 0.7142 0.8056 11.00000 0.05 0.38 Q17 1 0.3662 0.4801 0.4903 11.00000 0.05 0.38 Q18 1 0.4590 0.7203 0.6151 11.00000 0.05 0.36 Q19 1 0.6441 0.5385 0.7169 11.00000 0.05 0.35 Q20 1 0.5423 0.8838 0.6801 11.00000 0.05 0.34 Q21 1 0.8410 0.6552 0.8804 11.00000 0.05 0.34 Q22 1 0.4560 0.5183 0.4167 11.00000 0.05 0.33 Q23 1 0.7637 0.6813 0.5779 11.00000 0.05 0.32 Q24 1 0.6546 0.3441 0.8388 11.00000 0.05 0.31 Q25 1 0.3382 0.8191 0.5066 11.00000 0.05 0.31 Q26 1 0.4148 0.7790 0.6972 11.00000 0.05 0.30 Q27 1 0.5612 0.3636 0.6579 11.00000 0.05 0.29 Q28 1 0.4340 0.4649 0.5813 11.00000 0.05 0.29 Q29 1 0.6446 0.7414 0.8371 11.00000 0.05 0.28 Q30 1 0.5780 0.8018 0.7611 11.00000 0.05 0.28 Q31 1 0.5783 0.3613 0.8372 11.00000 0.05 0.28 Q32 1 0.4831 0.4618 0.4409 11.00000 0.05 0.28 Q33 1 0.5745 0.5771 0.6563 11.00000 0.05 0.27 Q34 1 0.7324 0.6047 0.9592 11.00000 0.05 0.27 Q35 1 0.6385 0.5786 0.7808 11.00000 0.05 0.27 Q36 1 0.7799 0.9384 0.8654 11.00000 0.05 0.27 Q37 1 0.5413 0.9250 0.5775 11.00000 0.05 0.27 Q38 1 0.6211 0.6314 0.7016 11.00000 0.05 0.26 Q39 1 0.6068 0.8364 0.6407 11.00000 0.05 0.26 Q40 1 0.6815 0.5390 0.9001 11.00000 0.05 0.26 Q41 1 0.5228 0.5429 0.7038 11.00000 0.05 0.25 Q42 1 0.5774 0.6718 0.4602 11.00000 0.05 0.25 Q43 1 0.8228 0.6769 0.6350 11.00000 0.05 0.25 Q44 1 0.6994 0.8575 0.4852 11.00000 0.05 0.25 Q45 1 0.7366 0.9806 0.9411 11.00000 0.05 0.25 Q46 1 0.6594 0.9769 0.6826 11.00000 0.05 0.24 Q47 1 0.5561 0.6596 0.7002 11.00000 0.05 0.24 Q48 1 0.6264 0.7209 0.6595 11.00000 0.05 0.24 Q49 1 0.6608 0.8751 0.6032 11.00000 0.05 0.24 Q50 1 0.4266 0.8662 0.4441 11.00000 0.05 0.24 Q51 1 0.5530 0.8385 0.5534 11.00000 0.05 0.24 Q52 1 0.4995 0.9205 0.4602 11.00000 0.05 0.24 Q53 1 0.7810 0.7221 0.9037 11.00000 0.05 0.23 Q54 1 0.6974 0.5282 0.7796 11.00000 0.05 0.23 Q55 1 0.4221 0.6539 0.4425 11.00000 0.05 0.23 Q56 1 0.5131 0.6606 0.6859 11.00000 0.05 0.23 Q57 1 0.5178 0.7358 0.6746 11.00000 0.05 0.23 Q58 1 0.5355 0.8625 0.4984 11.00000 0.05 0.22 Q59 1 0.5277 0.6413 0.6298 11.00000 0.05 0.21 Q60 1 0.5571 0.9745 0.7384 11.00000 0.05 0.21 Q61 1 0.6399 0.9650 0.8164 11.00000 0.05 0.21 Q62 1 0.6974 0.9349 0.8226 11.00000 0.05 0.21 Q63 1 0.7830 0.8006 0.9203 11.00000 0.05 0.21 Q64 1 0.7996 0.5963 0.6032 11.00000 0.05 0.20 Q65 1 0.4439 0.6013 0.6020 11.00000 0.05 0.20 Q66 1 0.5982 0.7782 0.6792 11.00000 0.05 0.20 Q67 1 0.7997 0.5352 0.8537 11.00000 0.05 0.19 Q68 1 0.3605 0.6824 0.5182 11.00000 0.05 0.19 Q69 1 0.4576 1.0517 0.6388 11.00000 0.05 0.19 Q70 1 0.7633 0.6730 0.6414 11.00000 0.05 0.19 Q71 1 0.5613 0.2773 0.6845 11.00000 0.05 0.19 Q72 1 0.6837 0.5755 0.8788 11.00000 0.05 0.19 Q73 1 0.7055 0.8189 0.7413 11.00000 0.05 0.19 Q74 1 0.5201 0.3190 0.6810 11.00000 0.05 0.19 Q75 1 0.7162 0.6414 0.5388 11.00000 0.05 0.18 Q76 1 0.7813 0.6182 0.6809 11.00000 0.05 0.18 Q77 1 0.4155 0.4583 0.4833 11.00000 0.05 0.18 Q78 1 0.5944 0.4346 0.8202 11.00000 0.05 0.18 Q79 1 0.5981 0.3946 0.7982 11.00000 0.05 0.18 Q80 1 0.6777 0.5908 0.8379 11.00000 0.05 0.18 Q81 1 0.3734 0.6864 0.4885 11.00000 0.05 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1.7537 0.0980 31 13 5 7.2393 0.0404 31 13 6 3.2105 -0.2859 31 13 7 -0.4892 0.1593 31 13 8 1.4536 -0.4248 31 13 9 3.7219 0.8010 31 15 0 -6.1178 -0.4779 31 15 1 4.2046 -0.1979 31 15 2 -0.8177 -0.0273 31 15 3 4.4882 0.1147 31 15 4 10.7227 -0.2659 31 15 5 1.4611 0.2138 31 15 6 10.8989 0.3025 31 15 7 0.7883 -0.1336 31 15 8 0.4546 0.3453 31 17 0 2.8723 -0.3201 31 17 1 -2.6281 0.1971 31 17 2 2.1815 -0.1541 31 17 3 2.4882 -0.2960 31 17 4 3.7696 0.4686 31 17 5 -0.1126 0.2377 31 17 6 7.5764 0.1052 31 19 0 3.1081 0.3051 31 19 1 3.5385 0.0902 31 19 2 9.4145 -0.1648 31 19 3 8.7999 0.2529 31 19 4 -0.3562 -0.3373 31 21 0 -3.5909 0.3758 31 21 1 -4.4039 0.1815 31 21 2 -6.2469 0.0233 32 0 0 6.3606 -1.7466 32 0 2 3.8966 0.3039 32 0 4 -6.0572 0.2019 32 0 6 -2.3995 -1.2623 32 0 8 -0.3231 2.5559 32 0 10 -4.0664 -1.1367 32 0 12 -2.7633 -1.7156 32 2 0 -8.9046 1.1869 32 2 1 -0.8109 0.4316 32 2 2 -0.7490 -0.8999 32 2 3 10.8641 -0.8048 32 2 4 4.3757 0.1622 32 2 5 1.0890 0.2817 32 2 6 -4.6193 -0.9010 32 2 7 1.5582 0.2673 32 2 8 -4.0923 0.3165 32 2 9 -2.8981 -0.2310 32 2 10 -4.1320 0.3087 32 2 11 1.1968 -0.0982 32 2 12 -4.9422 0.3447 32 4 0 1.5456 -0.2502 32 4 1 -2.6090 0.6922 32 4 2 7.2276 0.2375 32 4 3 -1.2548 -0.2785 32 4 4 -11.6537 -0.2313 32 4 5 -3.5255 -0.0136 32 4 6 5.1729 -0.2003 32 4 7 7.0126 0.5583 32 4 8 -0.4853 -0.0179 32 4 9 0.0022 0.0814 32 4 10 -4.5336 0.9011 32 4 11 -6.4194 -1.8225 32 6 0 -12.0539 -0.1347 32 6 1 -3.2218 -0.1271 32 6 2 21.5249 0.1113 32 6 3 0.3910 -0.0115 32 6 4 -4.8310 -0.2323 32 6 5 0.5502 0.2362 32 6 6 -1.6445 0.4177 32 6 7 -1.8669 -0.3798 32 6 8 -5.4606 -0.6234 32 6 9 -5.3817 0.8895 32 6 10 0.6279 -0.6119 32 6 11 -5.0882 -1.6275 32 8 0 -0.9665 -0.0960 32 8 1 4.1449 -0.0356 32 8 2 2.1078 -0.2279 32 8 3 -8.1961 0.0196 32 8 4 -1.6301 0.1035 32 8 5 -0.2611 -0.2387 32 8 6 6.4311 -0.0115 32 8 7 -5.1696 0.1466 32 8 8 -0.8880 -0.2731 32 8 9 -4.0081 0.1072 32 8 10 2.3069 -1.0831 32 10 0 4.6541 -0.1525 32 10 1 -1.1916 -0.2317 32 10 2 5.0135 -0.0590 32 10 3 5.0651 0.0848 32 10 4 1.9414 0.5507 32 10 5 -0.8167 -0.5094 32 10 6 -3.0450 -0.2026 32 10 7 1.0396 -0.1021 32 10 8 2.7779 -0.0736 32 10 9 -3.4750 0.3168 32 10 10 -4.8544 -1.0880 32 12 0 9.9390 -0.2000 32 12 1 -1.7210 -0.1348 32 12 2 4.0881 -0.2361 32 12 3 -6.7718 -0.1325 32 12 4 -2.7929 0.8188 32 12 5 -4.4758 -0.2743 32 12 6 -3.7155 0.1247 32 12 7 3.4404 -0.1560 32 12 8 -0.3250 0.4746 32 12 9 -0.6752 -0.2895 32 14 0 0.6941 0.4571 32 14 1 -7.5556 0.1850 32 14 2 4.1288 0.0744 32 14 3 -2.3718 -0.2809 32 14 4 2.9747 0.0767 32 14 5 0.6103 -0.5550 32 14 6 -1.9091 -0.2495 32 14 7 -1.4530 -0.6513 32 16 0 1.2999 -0.5528 32 16 1 0.2423 0.2340 32 16 2 -2.2046 -0.1697 32 16 3 -2.7071 -0.7437 32 16 4 2.9792 0.1893 32 16 5 1.3850 -0.1424 32 16 6 9.6244 0.4402 32 18 0 2.5781 -0.3811 32 18 1 0.2488 -0.0817 32 18 2 -1.1693 -0.1471 32 18 3 -3.2329 -0.2448 32 18 4 -1.0307 -0.3450 32 20 0 3.2674 0.0916 32 20 1 4.6655 -0.4309 33 1 0 -2.1532 -0.5922 33 1 1 -2.8104 0.7268 33 1 2 -2.7494 1.3904 33 1 3 4.8647 -0.3047 33 1 4 6.9016 -0.8582 33 1 5 1.9294 1.2735 33 1 6 0.2591 -0.3308 33 1 7 -0.4871 -0.7817 33 1 8 0.3906 1.7815 33 1 9 -3.9015 1.1039 33 1 10 -1.3984 -1.3282 33 3 0 7.4476 -0.4713 33 3 1 -0.1708 -0.6208 33 3 2 -4.5472 0.3983 33 3 3 3.8244 -0.1896 33 3 4 -0.5397 0.5354 33 3 5 -8.3172 0.1266 33 3 6 6.3379 -0.6187 33 3 7 7.5122 -0.5191 33 3 8 4.2442 0.8937 33 3 9 2.7283 0.6993 33 3 10 -0.5569 -0.7098 33 5 0 0.5416 -0.0856 33 5 1 -4.5618 -0.0088 33 5 2 4.7121 0.1637 33 5 3 2.4230 0.0897 33 5 4 10.2930 -0.0658 33 5 5 -1.4283 -0.3854 33 5 6 0.3407 -0.0085 33 5 7 -1.9068 0.1753 33 5 8 -2.1516 -0.3480 33 5 9 -2.7307 0.0374 33 5 10 7.2861 -0.0405 33 7 0 3.6559 -0.6368 33 7 1 0.6934 -0.0561 33 7 2 -4.9711 0.6714 33 7 3 -10.5423 -0.0132 33 7 4 -0.8754 -0.3106 33 7 5 -3.1583 0.0267 33 7 6 0.9126 0.2761 33 7 7 -3.3099 -0.5083 33 7 8 7.1879 0.6459 33 7 9 -2.8045 0.1580 33 9 0 -7.2465 0.1546 33 9 1 -0.2469 0.4284 33 9 2 -6.3040 0.3392 33 9 3 -7.2079 0.1173 33 9 4 12.1208 0.1643 33 9 5 -0.9749 -0.0704 33 9 6 -10.1850 -0.1228 33 9 7 -7.9644 -0.6814 33 9 8 -3.5986 0.5659 33 11 0 2.2569 -0.3057 33 11 1 4.4214 -0.0332 33 11 2 -1.1552 0.3940 33 11 3 -3.9000 0.0529 33 11 4 -4.0422 -0.1544 33 11 5 -6.3304 0.2073 33 11 6 -6.3941 -0.3573 33 11 7 -4.4612 -0.2160 33 13 0 -1.4463 -0.4256 33 13 1 1.7868 0.7077 33 13 2 7.3960 0.2983 33 13 3 -6.6086 -0.2959 33 13 4 5.2945 -0.0477 33 13 5 -2.5067 -0.2673 33 13 6 -7.9013 -0.4919 33 15 0 0.5823 0.3622 33 15 1 4.6367 -0.4426 33 15 2 -4.2159 -0.5636 33 15 3 -2.6272 0.4460 33 15 4 -3.0773 0.3540 33 15 5 -6.5863 0.2056 33 17 0 -3.5862 0.3642 33 17 1 11.1455 0.0131 33 17 2 4.4106 0.3194 33 17 3 -0.3587 0.3630 33 19 0 -4.5248 0.2505 34 0 0 1.0348 -2.2320 34 0 2 5.4543 1.4276 34 0 4 7.3777 -2.5825 34 0 6 1.1892 2.8517 34 0 8 8.5207 0.0977 34 2 0 6.9586 0.1552 34 2 1 0.4869 0.1165 34 2 2 -9.6802 0.4668 34 2 3 -2.7191 -0.9806 34 2 4 10.2982 -1.2862 34 2 5 9.6526 0.9415 34 2 6 6.0635 1.3862 34 2 7 -5.4050 -1.7970 34 2 8 -0.6187 0.7541 34 2 9 -5.7361 0.9905 34 4 0 1.6234 -0.3815 34 4 1 9.0688 0.0929 34 4 2 0.2749 -0.0594 34 4 3 0.7635 -0.4544 34 4 4 0.2014 0.2224 34 4 5 0.0166 1.4491 34 4 6 -0.5774 -0.3245 34 4 7 -13.8363 0.1208 34 4 8 5.0115 1.8971 34 6 0 -0.9178 0.4562 34 6 1 -4.0543 -0.1871 34 6 2 -1.1462 -0.5269 34 6 3 -3.4349 -0.2455 34 6 4 6.3976 0.3030 34 6 5 2.0416 0.2982 34 6 6 5.5242 -0.4899 34 6 7 -3.2521 1.1578 34 6 8 -2.1594 0.6389 34 8 0 -3.3134 -0.0673 34 8 1 2.0302 0.1214 34 8 2 -3.2481 -0.1785 34 8 3 6.3224 -0.2148 34 8 4 -0.6840 0.1813 34 8 5 9.3424 0.9385 34 8 6 9.4392 -0.2544 34 8 7 0.3682 0.0625 34 10 0 -0.1278 -0.1726 34 10 1 3.8400 0.3675 34 10 2 -2.8370 0.4332 34 10 3 9.2085 -0.1879 34 10 4 3.0200 0.1112 34 10 5 -0.1993 0.0763 34 10 6 4.7396 0.1143 34 12 0 -3.2489 0.0903 34 12 1 3.7241 0.0326 34 12 2 -4.4771 0.1284 34 12 3 9.4999 0.4146 34 12 4 1.2392 -0.4938 34 12 5 7.1115 0.2687 34 14 0 -0.8830 -0.6115 34 14 1 0.9283 0.1000 34 14 2 -10.8354 0.5918 34 14 3 3.3323 -0.0200 34 14 4 2.5003 0.3543 34 16 0 -4.0204 0.1990 34 16 1 -3.5741 -0.0689 34 16 2 -5.6211 -0.4541 35 1 0 -1.0476 0.6301 35 1 1 1.8276 0.2592 35 1 2 1.7763 -0.3237 35 1 3 2.5887 1.4703 35 1 4 -2.1041 -0.1695 35 1 5 4.4422 -1.5354 35 1 6 1.6219 0.5790 35 1 7 1.1510 3.1158 35 3 0 2.7826 0.6704 35 3 1 2.8124 0.1726 35 3 2 1.8243 -0.7578 35 3 3 7.8137 0.6620 35 3 4 -2.3782 -0.1550 35 3 5 0.7167 -0.2913 35 3 6 -4.2559 1.1567 35 3 7 1.4655 1.3381 35 5 0 1.6837 0.6370 35 5 1 -3.0482 0.4019 35 5 2 -6.1461 -0.2261 35 5 3 2.2960 0.2120 35 5 4 -1.6752 0.2556 35 5 5 1.5237 0.5925 35 5 6 -1.9651 -0.2655 35 7 0 -2.3436 0.4364 35 7 1 -1.0096 -0.1287 35 7 2 -2.5496 -0.4229 35 7 3 4.1785 -0.1564 35 7 4 -6.5157 0.8048 35 7 5 2.4263 0.1765 35 7 6 -1.5196 -0.0668 35 9 0 4.1031 0.0362 35 9 1 6.0178 0.2914 35 9 2 -4.5150 0.1902 35 9 3 -0.3800 0.2847 35 9 4 -3.4874 0.3033 35 9 5 7.2039 -0.1105 35 11 0 5.2532 0.4193 35 11 1 -0.1836 -0.0607 35 11 2 0.8333 -0.3092 35 11 3 2.9516 -0.1923 35 11 4 -10.1127 -0.2890 35 13 0 1.4863 0.1665 35 13 1 -2.7921 -0.0905 35 13 2 -0.4739 0.1231 35 15 0 1.7122 -0.5860 35 15 1 -9.4107 -0.6494 36 0 0 -9.0186 0.8967 36 0 2 -6.1811 -2.5676 36 0 4 3.9051 0.9360 36 2 0 -3.0241 0.4286 36 2 1 3.0790 0.1133 36 2 2 1.0573 -0.4633 36 2 3 0.6198 1.3116 36 2 4 1.0154 0.2702 36 2 5 -3.1617 -1.7136 36 4 0 -4.5672 0.2410 36 4 1 -4.3780 -0.9619 36 4 2 2.2283 -0.2122 36 4 3 5.7463 0.8156 36 4 4 -8.9633 -0.6163 36 4 5 -1.6031 -1.3268 36 6 0 -9.6526 -0.0956 36 6 1 -1.6543 -0.8498 36 6 2 2.9390 0.4300 36 6 3 -3.1330 0.3965 36 6 4 0.7026 -2.0640 36 8 0 -2.2124 0.0656 36 8 1 -0.7248 -0.8286 36 8 2 10.1258 0.5234 36 8 3 1.8975 0.4964 36 8 4 -3.4402 -0.8932 36 10 0 1.4634 -0.1390 36 10 1 3.2737 -0.3559 36 10 2 3.6635 0.1073 36 10 3 6.1990 -0.0040 36 12 0 0.1976 0.4274 36 12 1 -4.5061 -0.1073 37 1 0 2.5069 -0.9050 37 1 1 -0.7138 1.2566 37 1 2 -0.2861 0.7132 37 1 3 2.6728 -2.8286 37 3 0 -6.1077 0.8744 37 3 1 -1.8674 0.8142 37 3 2 -1.2006 -0.5036 37 3 3 -1.1905 -1.5491 37 5 0 -0.1063 -0.2806 37 5 1 -5.3940 -0.3758 37 5 2 -2.6272 0.4501 37 5 3 -4.8048 0.5299 37 7 0 -4.7998 0.0642 37 7 1 0.9474 -0.0002 37 7 2 -0.8118 -0.1079 37 9 0 4.2593 0.4748 37 9 1 3.6325 -0.2950 37 11 0 -0.9639 -0.2208 38 0 0 4.2144 -0.4111 38 2 0 7.8545 -0.2360 38 2 1 7.8535 1.3063 38 4 0 4.5842 0.3834 38 4 1 -0.9954 0.2848 38 6 0 0.6446 0.1370 0 0 0 0.0 0.0 ; _shelx_fab_checksum 61425 _olex2_submission_special_instructions 'No special instructions were received' ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-2 _audit_block_doi 10.5517/ccdc.csd.cc2bznxx _database_code_depnum_ccdc_archive 'CCDC 2174430' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2022-05-23 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; # start Validation Reply Form _vrf_PLAT241_Ti16L4-2 ; PROBLEM:High 'MainMol' Ueq as Compared to Neighbors of Cl09 Check RESPONSE: The thermal vibration of chloride ion at the end is large. ; # end Validation Reply Form _audit_creation_date 2022-04-22 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _shelxl_version_number 2013-2 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C388 H472 Cl2 O68 Ti16, 4(C2 H3 N)' _chemical_formula_sum 'C396 H484 Cl2 N4 O68 Ti16' _chemical_formula_weight 7225.14 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3610 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 53.303(2) _cell_length_b 19.9467(8) _cell_length_c 50.645(2) _cell_angle_alpha 90 _cell_angle_beta 121.288(2) _cell_angle_gamma 90 _cell_volume 46016(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9829 _cell_measurement_temperature 150 _cell_measurement_theta_max 52.980 _cell_measurement_theta_min 3.735 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 1.810 _exptl_absorpt_correction_T_max 0.581 _exptl_absorpt_correction_T_min 0.440 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ? _exptl_crystal_colour 'clear yellowish yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier yellowish _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.043 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description needle _exptl_crystal_F_000 15272 _exptl_crystal_preparation ? _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0537 _diffrn_reflns_av_unetI/netI 0.0340 _diffrn_reflns_Laue_measured_fraction_full 0.976 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 63 _diffrn_reflns_limit_h_min -63 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 56 _diffrn_reflns_limit_l_min -60 _diffrn_reflns_number 319443 _diffrn_reflns_point_group_measured_fraction_full 0.976 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 53.185 _diffrn_reflns_theta_min 2.104 _diffrn_ambient_temperature 150 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 5.6 _diffrn_detector_type 'Bruker SMART CCD 6000 area detector' _diffrn_measured_fraction_theta_full 0.976 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method ? _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 2.86 _diffrn_source_power 0.1997996 _diffrn_source_target Mo _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 69.86 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 33414 _reflns_number_total 40618 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2013/2 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 1.886 _refine_diff_density_min -1.485 _refine_diff_density_rms 0.159 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 2369 _refine_ls_number_reflns 40618 _refine_ls_number_restraints 195 _refine_ls_R_factor_all 0.1051 _refine_ls_R_factor_gt 0.0929 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.050 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2724 _refine_ls_wR_factor_ref 0.2872 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C14-C24 1.45 with sigma of 0.01 C054-C05L 1.45 with sigma of 0.01 C16-C18 2.5 with sigma of 0.01 3. Uiso/Uaniso restraints and constraints C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C15) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Others Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=1-FVAR(1) Sof(C06K)=Sof(H06Y)=Sof(HX)=Sof(HY)=FVAR(1) Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=1-FVAR(2) Sof(C06J)=Sof(H06V)=Sof(H06W)=Sof(H06X)=FVAR(2) Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(3) Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3) Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(4) Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(4) Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(5) Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(5) Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(6) Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(6) Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(7) Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(7) Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(8) Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(8) Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(9) Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(9) Sof(Ti2A)=1-FVAR(10) Sof(Ti2)=FVAR(10) Sof(Ti3A)=1-FVAR(11) Sof(Ti3)=FVAR(11) 5.a Ternary CH refined with riding coordinates: C05E(H05Z), C05Y(H10) 5.b Secondary CH2 refined with riding coordinates: C01M(H01A,H01B), C01Q(H01C,H01D), C01V(H01E,H01F), C01X(H01G,H01H), C029(H02A, H02B), C02O(H02D,H02E), C02R(H02G,H02H), C02S(H02I,H02L), C02Y(H02M,H02N), C03D(H03A,H03B), C03E(H03C,H03D), C03P(H03E,H03F), C03W(H03G,H03H), C04F(H04G, H04H), C04I(H04J,H04K) 5.c Aromatic/amide H refined with riding coordinates: C01R(H01R), C021(H021), C028(H028), C02B(H02C), C02J(H02J), C02K(H02K), C02P(H02P), C02T(H02T), C02W(H02W), C02X(H02X), C030(H030), C033(H033), C036(H036), C23(H23), C039(H039), C03I(H03I), C03J(H03J), C03K(H03K), C03N(H03N), C03R(H03R), C03S(H03S), C03U(H03U), C03Y(H03Y), C04G(H04I), C04J(H04L), C04K(H04M), C04L(H04N), C04M(H04O), C04Q(H04S), C04R(H04T), C04V(H04V), C35(H35) 5.d Idealised Me refined as rotating group: C03Q(H03L,H03M,H03O), C04D(H04A,H04B,H04C), C04E(H04D,H04E,H04F), C04P(H04P, H04Q,H04R), C04Y(H04U,H04W,H04X), C051(H05A,H05B,H05C), C053(H05D,H05E,H05F), C054(H05G,H05H,H05I), C055(H05J,H05K,H05L), C056(H05M,H05N,H05O), C058(H05P, H05Q,H05R), C059(H05S,H05T,H05U), C05A(H05V,H05W,H05X), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C05D(H05Y,H,HA), C05F(H05,HB,HC), C05G(H1,HD,HE), C05H(H2, HF,HG), C05I(H3,HH,HI), C13(H13A,H13B,H13C), C3(H3A,H3B,H3C), C05M(H4,HJ,HK), C05N(H5,HL,HM), C05Q(H6,HN,HO), C05S(H7,HP,HQ), C05T(H11,HR,HS), C8(H8A,H8B, H8C), C05V(H8,HT,HU), C21(H21A,H21B,H21C), C05X(H9,HV,HW), C26(H26A,H26B,H26C), C061(H06A,H06B,H06C), C062(H06D,H06E,H06F), C063(H06G,H06H,H06I), C064(H06J, H06K,H06L), C25(H25A,H25B,H25C), C066(H06M,H06N,H06O), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C), C06B(H06P,H06Q,H06R), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C18(H18A,H18B,H18C), C06F(H06S,H06T,H06U), C10(H10A,H10B, H10C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C06J(H06V,H06W,H06X), C06K(H06Y,HX,HY), C06L(H06Z,HZ,H12), C7(H7A,H7B,H7C), C06O(H06,H13,H14), C27(H27A,H27B,H27C), C12(H12A,H12B,H12C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B, H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A, H34B,H34C), C37(H37A,H37B,H37C), C36(H36A,H36B,H36C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti8 Ti 0.62872(2) 0.52739(3) 0.90108(2) 0.04295(16) Uani 1 1 d . . . . . Ti4 Ti 0.58562(2) 0.52235(3) 0.67555(2) 0.04250(16) Uani 1 1 d . . . . . Ti1 Ti 0.46157(2) 0.61754(3) 0.58380(2) 0.04353(17) Uani 1 1 d . . . . . Ti5 Ti 0.64600(2) 0.61602(3) 0.79631(2) 0.04524(17) Uani 1 1 d . . . . . Ti7 Ti 0.64369(2) 0.64173(4) 0.86641(2) 0.05224(19) Uani 1 1 d . . . . . Ti3 Ti 0.54155(9) 0.63626(18) 0.63259(10) 0.0413(8) Uani 0.74(4) 1 d . . P A 1 Ti6 Ti 0.63869(2) 0.50641(4) 0.83617(2) 0.0585(2) Uani 1 1 d . . . . . Ti2 Ti 0.51054(9) 0.4988(2) 0.60992(10) 0.0356(9) Uani 0.61(3) 1 d . . P A 1 Cl09 Cl 0.53614(4) 0.56453(10) 0.58648(4) 0.1001(5) Uani 1 1 d . . . . . O19 O 0.57858(5) 0.55615(12) 0.71113(6) 0.0429(5) Uani 1 1 d . . . . . O18 O 0.62793(5) 0.55108(13) 0.71120(6) 0.0458(6) Uani 1 1 d . . . . . O29 O 0.41518(5) 0.55822(12) 0.62430(5) 0.0421(5) Uani 1 1 d . . . . . O30 O 0.37982(5) 0.55510(13) 0.56409(5) 0.0435(5) Uani 1 1 d . . . . . O20 O 0.58768(6) 0.43836(13) 0.69165(6) 0.0465(6) Uani 1 1 d . . . . . O16 O 0.60353(6) 0.58672(13) 0.76095(6) 0.0460(6) Uani 1 1 d . . . . . O17 O 0.65271(5) 0.58577(14) 0.76058(6) 0.0483(6) Uani 1 1 d . . . . . O8 O 0.61520(6) 0.44094(13) 0.89663(6) 0.0472(6) Uani 1 1 d . . . . . O28 O 0.45258(6) 0.58731(13) 0.61834(5) 0.0476(6) Uani 1 1 d . . . . . O33 O 0.45242(6) 0.70228(13) 0.59050(6) 0.0493(6) Uani 1 1 d . . . . . O13 O 0.65584(6) 0.51573(13) 0.80927(6) 0.0492(6) Uani 1 1 d . . . . . O7 O 0.63006(6) 0.54156(13) 0.86528(6) 0.0453(6) Uani 1 1 d . . . . . O22 O 0.54588(5) 0.53582(13) 0.64734(6) 0.0451(6) Uani 1 1 d . . . . . O25 O 0.50094(5) 0.60459(13) 0.61342(6) 0.0442(5) Uani 1 1 d . . . . . O31 O 0.41710(5) 0.58750(13) 0.55798(5) 0.0435(5) Uani 1 1 d . . . . . O11 O 0.68389(6) 0.63932(15) 0.81749(6) 0.0525(6) Uani 1 1 d . . . . . O10 O 0.63753(6) 0.60555(13) 0.82764(6) 0.0477(6) Uani 1 1 d . . . . . O12 O 0.63389(6) 0.70113(14) 0.78202(6) 0.0527(6) Uani 1 1 d . . . . . O00S O 0.60199(6) 0.49429(15) 0.65399(6) 0.0506(6) Uani 1 1 d . . . . . O26 O 0.46950(6) 0.51822(13) 0.57587(7) 0.0534(6) Uani 1 1 d . . . . . O32 O 0.46032(6) 0.64316(13) 0.54927(6) 0.0476(6) Uani 1 1 d . . . . . O6 O 0.64416(6) 0.62668(14) 0.90584(6) 0.0510(6) Uani 1 1 d . . . . . O21 O 0.58442(6) 0.61998(14) 0.66017(7) 0.0524(6) Uani 1 1 d . . . . . O5 O 0.66540(6) 0.50449(15) 0.93090(6) 0.0539(7) Uani 1 1 d . . . . . O9 O 0.60901(7) 0.68845(14) 0.84791(7) 0.0550(7) Uani 1 1 d . . . . . O24 O 0.53883(7) 0.68725(15) 0.66254(7) 0.0606(7) Uani 1 1 d . . . . . O4 O 0.66602(7) 0.71383(18) 0.87601(8) 0.0716(9) Uani 1 1 d . . . . . O27 O 0.49753(7) 0.45326(16) 0.63280(7) 0.0668(8) Uani 1 1 d . . . . . O23 O 0.54220(8) 0.7077(2) 0.61233(8) 0.0783(10) Uani 1 1 d . . . . . O14 O 0.62725(11) 0.4245(2) 0.82730(10) 0.1064(17) Uani 1 1 d . . . . . C014 C 0.60131(8) 0.57035(18) 0.73598(8) 0.0425(8) Uani 1 1 d . . . . . C015 C 0.42663(8) 0.57257(17) 0.60867(8) 0.0408(7) Uani 1 1 d . . . . . C016 C 0.40592(8) 0.57167(17) 0.57355(7) 0.0404(7) Uani 1 1 d . . . . . O017 O 0.51864(8) 0.4266(2) 0.59710(9) 0.0785(9) Uani 1 1 d . . . . . O2 O 0.68677(8) 0.5931(2) 0.88898(9) 0.0785(9) Uani 1 1 d . . . . . C019 C 0.63007(8) 0.56859(19) 0.73583(9) 0.0441(8) Uani 1 1 d . . . . . C01A C 0.45769(9) 0.76332(19) 0.58248(9) 0.0478(8) Uani 1 1 d . . . . . C01B C 0.58858(9) 0.37567(19) 0.68143(8) 0.0450(8) Uani 1 1 d . . . . . C01C C 0.65564(9) 0.4147(2) 0.78431(9) 0.0515(9) Uani 1 1 d . . . . . C01D C 0.64849(9) 0.4407(2) 0.67710(9) 0.0545(10) Uani 1 1 d . . . . . O15 O 0.59363(9) 0.51298(19) 0.80126(9) 0.0776(9) Uani 1 1 d . . . . . C01F C 0.67126(9) 0.4679(2) 0.80391(9) 0.0495(9) Uani 1 1 d . . . . . C01G C 0.72688(9) 0.5879(3) 0.82542(9) 0.0577(10) Uani 1 1 d . . . . . C01H C 0.61373(9) 0.3538(2) 0.68142(9) 0.0495(9) Uani 1 1 d . . . . . C01I C 0.61134(9) 0.3586(2) 0.78234(9) 0.0519(9) Uani 1 1 d . . . . . C01J C 0.56466(9) 0.3341(2) 0.67238(9) 0.0491(8) Uani 1 1 d . . . . . C01K C 0.59844(9) 0.3308(2) 0.82052(10) 0.0553(9) Uani 1 1 d . . . . . C01L C 0.50902(10) 0.3385(2) 0.65305(10) 0.0546(10) Uani 1 1 d . . . . . C01M C 0.60265(9) 0.7794(2) 0.80002(10) 0.0534(9) Uani 1 1 d . . . . . H01A H 0.5859 0.7955 0.7802 0.064 Uiso 1 1 calc R U . . . H01B H 0.6026 0.7298 0.7991 0.064 Uiso 1 1 calc R U . . . C01N C 0.59766(10) 0.8001(2) 0.82582(11) 0.0576(10) Uani 1 1 d . . . . . C01O C 0.44128(9) 0.6466(2) 0.51831(9) 0.0497(9) Uani 1 1 d . . . . . C01P C 0.71039(10) 0.6955(2) 0.79830(10) 0.0582(10) Uani 1 1 d . . . . . C01Q C 0.62249(9) 0.4093(2) 0.76852(9) 0.0523(9) Uani 1 1 d . . . . . H01C H 0.6146 0.4540 0.7690 0.063 Uiso 1 1 calc R U . . . H01D H 0.6144 0.3976 0.7466 0.063 Uiso 1 1 calc R U . . . C01R C 0.56508(10) 0.2706(2) 0.66154(10) 0.0567(10) Uani 1 1 d . . . . . H01R H 0.5485 0.2424 0.6547 0.068 Uiso 1 1 calc R U . . . C01S C 0.47836(9) 0.8047(2) 0.60595(9) 0.0526(9) Uani 1 1 d . . . . . C01T C 0.63098(9) 0.8048(2) 0.80281(9) 0.0519(9) Uani 1 1 d . . . . . C01U C 0.42087(9) 0.6977(2) 0.50643(9) 0.0520(9) Uani 1 1 d . . . . . C01V C 0.64184(9) 0.3947(2) 0.69611(9) 0.0548(9) Uani 1 1 d . . . . . H01E H 0.6422 0.4222 0.7126 0.066 Uiso 1 1 calc R U . . . H01F H 0.6584 0.3626 0.7065 0.066 Uiso 1 1 calc R U . . . C01W C 0.75747(10) 0.6482(3) 0.81049(11) 0.0646(12) Uani 1 1 d . . . . . C01X C 0.54000(9) 0.3582(2) 0.67714(9) 0.0511(9) Uani 1 1 d . . . . . H01G H 0.5441 0.3411 0.6974 0.061 Uiso 1 1 calc R U . . . H01H H 0.5409 0.4077 0.6785 0.061 Uiso 1 1 calc R U . . . C01Y C 0.44218(9) 0.7848(2) 0.55144(9) 0.0524(9) Uani 1 1 d . . . . . C01Z C 0.62818(9) 0.3794(2) 0.90365(9) 0.0503(9) Uani 1 1 d . . . . . C020 C 0.52187(10) 0.8005(2) 0.66203(9) 0.0553(9) Uani 1 1 d . . . . . C021 C 0.75230(10) 0.5929(3) 0.82353(10) 0.0645(12) Uani 1 1 d . . . . . H021 H 0.7662 0.5574 0.8314 0.077 Uiso 1 1 calc R U . . . C022 C 0.58908(11) 0.2466(2) 0.66037(11) 0.0628(11) Uani 1 1 d . . . . . C023 C 0.62954(9) 0.4919(2) 0.65860(9) 0.0525(9) Uani 1 1 d . . . . . C024 C 0.68574(10) 0.4878(3) 0.66713(11) 0.0660(12) Uani 1 1 d . . . . . C025 C 0.59777(10) 0.7754(2) 0.87288(11) 0.0604(11) Uani 1 1 d . . . . . C026 C 0.67765(10) 0.4511(3) 0.97784(10) 0.0632(11) Uani 1 1 d . . . . . C027 C 0.67080(9) 0.7844(2) 0.79287(10) 0.0556(9) Uani 1 1 d . . . . . C028 C 0.49858(10) 0.2742(2) 0.65271(12) 0.0612(11) Uani 1 1 d . . . . . H028 H 0.5114 0.2426 0.6678 0.073 Uiso 1 1 calc R U . . . C029 C 0.59540(9) 0.3518(2) 0.84732(10) 0.0527(9) Uani 1 1 d . . . . . H02A H 0.5925 0.4009 0.8462 0.063 Uiso 1 1 calc R U . . . H02B H 0.5773 0.3309 0.8446 0.063 Uiso 1 1 calc R U . . . C02A C 0.70748(9) 0.6417(2) 0.81409(9) 0.0541(10) Uani 1 1 d . . . . . C02B C 0.61297(10) 0.2891(2) 0.67067(10) 0.0556(9) Uani 1 1 d . . . . . H02C H 0.6296 0.2734 0.6704 0.067 Uiso 1 1 calc R U . . . C02C C 0.64796(10) 0.3609(2) 0.93434(10) 0.0606(10) Uani 1 1 d . . . . . C02D C 0.66579(10) 0.8931(2) 0.81195(10) 0.0599(10) Uani 1 1 d . . . . . O1 O 0.67800(8) 0.4909(2) 0.86927(8) 0.0795(10) Uani 1 1 d . . . . . C02F C 0.72056(10) 0.5286(3) 0.83972(10) 0.0604(11) Uani 1 1 d . . . . . H02F H 0.7131(12) 0.548(3) 0.8503(12) 0.073 Uiso 1 1 d . U . . . C02G C 0.46042(10) 0.3672(2) 0.61023(10) 0.0550(10) Uani 1 1 d . . . . . C02H C 0.57350(10) 0.7720(2) 0.69434(10) 0.0592(10) Uani 1 1 d . . . . . C02I C 0.64559(9) 0.7629(2) 0.79277(9) 0.0508(9) Uani 1 1 d . . . . . C02J C 0.64167(10) 0.8685(2) 0.81261(10) 0.0559(10) Uani 1 1 d . . . . . H02J H 0.6323 0.8967 0.8201 0.067 Uiso 1 1 calc R U . . . C02K C 0.73616(10) 0.6977(3) 0.79737(11) 0.0643(11) Uani 1 1 d . . . . . H02K H 0.7392 0.7345 0.7874 0.077 Uiso 1 1 calc R U . . . C02L C 0.70193(10) 0.4723(2) 0.81767(9) 0.0565(10) Uani 1 1 d . . . . . C02M C 0.45224(9) 0.4739(2) 0.55200(10) 0.0548(9) Uani 1 1 d . . . . . C02N C 0.44232(9) 0.5960(2) 0.49984(9) 0.0541(9) Uani 1 1 d . . . . . C02O C 0.65236(10) 0.4033(2) 0.96153(10) 0.0622(11) Uani 1 1 d . . . . . H02D H 0.6342 0.4299 0.9541 0.075 Uiso 1 1 calc R U . . . H02E H 0.6536 0.3719 0.9773 0.075 Uiso 1 1 calc R U . . . C02P C 0.52864(11) 0.8640(2) 0.67486(10) 0.0629(11) Uani 1 1 d . . . . . H02P H 0.5132 0.8956 0.6685 0.076 Uiso 1 1 calc R U . . . C02Q C 0.40230(11) 0.6498(3) 0.45493(10) 0.0636(11) Uani 1 1 d . . . . . C02R C 0.49077(9) 0.7811(2) 0.63941(9) 0.0539(9) Uani 1 1 d . . . . . H02G H 0.4782 0.7995 0.6468 0.065 Uiso 1 1 calc R U . . . H02H H 0.4893 0.7317 0.6394 0.065 Uiso 1 1 calc R U . . . C02S C 0.41622(9) 0.7454(2) 0.52658(9) 0.0548(9) Uani 1 1 d . . . . . H02I H 0.4079 0.7193 0.5369 0.066 Uiso 1 1 calc R U . . . H02L H 0.4011 0.7782 0.5128 0.066 Uiso 1 1 calc R U . . . C02T C 0.71589(10) 0.4207(3) 0.81175(11) 0.0629(11) Uani 1 1 d . . . . . H02T H 0.7366 0.4234 0.8207 0.076 Uiso 1 1 calc R U . . . C02U C 0.54487(10) 0.7533(2) 0.67220(10) 0.0573(10) Uani 1 1 d . . . . . C02V C 0.60232(10) 0.7548(2) 0.84922(11) 0.0563(10) Uani 1 1 d . . . . . C02W C 0.44950(11) 0.8474(2) 0.54517(10) 0.0616(11) Uani 1 1 d . . . . . H02W H 0.4392 0.8631 0.5244 0.074 Uiso 1 1 calc R U . . . C02X C 0.40140(10) 0.6988(2) 0.47420(9) 0.0578(10) Uani 1 1 d . . . . . H02X H 0.3873 0.7337 0.4653 0.069 Uiso 1 1 calc R U . . . C02Y C 0.43880(9) 0.4186(2) 0.58802(11) 0.0558(10) Uani 1 1 d . . . . . H02M H 0.4190 0.4071 0.5838 0.067 Uiso 1 1 calc R U . . . H02N H 0.4441 0.4630 0.5982 0.067 Uiso 1 1 calc R U . . . C02Z C 0.63778(10) 0.5424(3) 0.64583(10) 0.0616(11) Uani 1 1 d . . . . . C030 C 0.68004(10) 0.8505(2) 0.80230(11) 0.0608(11) Uani 1 1 d . . . . . H030 H 0.6967 0.8668 0.8021 0.073 Uiso 1 1 calc R U . . . C031 C 0.60591(9) 0.6655(2) 0.66510(11) 0.0606(11) Uani 1 1 d . . . . . C032 C 0.47002(11) 0.2547(2) 0.63099(14) 0.0684(12) Uani 1 1 d . . . . . C033 C 0.59887(13) 0.2990(2) 0.76771(10) 0.0676(12) Uani 1 1 d . . . . . H033 H 0.5986 0.2884 0.7493 0.081 Uiso 1 1 calc R U . . . C034 C 0.62029(9) 0.3348(2) 0.87908(10) 0.0536(9) Uani 1 1 d . . . . . C035 C 0.63355(11) 0.7250(2) 0.92546(11) 0.0626(11) Uani 1 1 d . . . . . C036 C 0.67652(9) 0.4391(3) 0.68065(10) 0.0599(11) Uani 1 1 d . . . . . H036 H 0.6897 0.4041 0.6925 0.072 Uiso 1 1 calc R U . . . C037 C 0.70124(11) 0.3652(3) 0.79340(12) 0.0677(12) Uani 1 1 d . . . . . C23 C 0.58593(13) 0.2720(2) 0.80468(11) 0.0714(13) Uani 1 1 d . . . . . H23 H 0.5765 0.2431 0.8118 0.086 Uiso 1 1 calc R U . . . C039 C 0.67107(10) 0.3634(2) 0.77955(10) 0.0607(11) Uani 1 1 d . . . . . H039 H 0.6605 0.3267 0.7665 0.073 Uiso 1 1 calc R U . . . C03A C 0.61199(10) 0.3716(2) 0.80980(10) 0.0597(11) Uani 1 1 d . . . . . C03B C 0.43750(10) 0.4239(2) 0.55791(10) 0.0571(10) Uani 1 1 d . . . . . C03D C 0.59787(10) 0.7217(2) 0.70548(11) 0.0620(11) Uani 1 1 d . . . . . H03A H 0.5900 0.6769 0.7058 0.074 Uiso 1 1 calc R U . . . H03B H 0.6132 0.7330 0.7270 0.074 Uiso 1 1 calc R U . . . C03E C 0.68521(10) 0.7431(3) 0.77900(10) 0.0616(11) Uani 1 1 d . . . . . H03C H 0.6695 0.7163 0.7620 0.074 Uiso 1 1 calc R U . . . H03D H 0.6922 0.7752 0.7693 0.074 Uiso 1 1 calc R U . . . C03F C 0.47135(12) 0.8883(2) 0.56811(11) 0.0653(11) Uani 1 1 d . . . . . C03G C 0.48951(10) 0.3851(2) 0.63162(10) 0.0592(11) Uani 1 1 d . . . . . C03H C 0.61190(10) 0.7181(2) 0.68617(12) 0.0665(12) Uani 1 1 d . . . . . C03I C 0.42282(10) 0.5981(3) 0.46871(10) 0.0606(10) Uani 1 1 d . . . . . H03I H 0.4232 0.5634 0.4561 0.073 Uiso 1 1 calc R U . . . C03J C 0.66607(11) 0.5384(3) 0.65000(11) 0.0676(12) Uani 1 1 d . . . . . H03J H 0.6719 0.5716 0.6407 0.081 Uiso 1 1 calc R U . . . C03K C 0.45127(10) 0.3025(2) 0.61057(13) 0.0658(12) Uani 1 1 d . . . . . H03K H 0.4314 0.2906 0.5963 0.079 Uiso 1 1 calc R U . . . C03L C 0.68199(9) 0.5034(3) 0.96247(10) 0.0613(11) Uani 1 1 d . . . . . C03M C 0.44971(11) 0.4810(2) 0.52314(11) 0.0617(11) Uani 1 1 d . . . . . C03N C 0.58797(12) 0.8641(2) 0.82677(14) 0.0706(13) Uani 1 1 d . . . . . H03N H 0.5841 0.8943 0.8106 0.085 Uiso 1 1 calc R U . . . C03O C 0.70173(10) 0.5555(3) 0.97760(11) 0.0691(13) Uani 1 1 d . . . . . C03P C 0.60288(11) 0.7269(2) 0.89836(11) 0.0595(11) Uani 1 1 d . . . . . H03E H 0.5895 0.7391 0.9057 0.071 Uiso 1 1 calc R U . . . H03F H 0.5975 0.6813 0.8894 0.071 Uiso 1 1 calc R U . . . C03Q C 0.81152(11) 0.1111(3) 0.77527(12) 0.0696(13) Uani 1 1 d . . . . . H03L H 0.8300 0.1360 0.7845 0.104 Uiso 1 1 calc R U . . . H03M H 0.8033 0.1066 0.7530 0.104 Uiso 1 1 calc R U . . . H03O H 0.8151 0.0665 0.7847 0.104 Uiso 1 1 calc R U . . . C03R C 0.48497(11) 0.8653(2) 0.59833(11) 0.0615(11) Uani 1 1 d . . . . . H03R H 0.4994 0.8927 0.6144 0.074 Uiso 1 1 calc R U . . . C03S C 0.63448(11) 0.2731(2) 0.88579(12) 0.0639(11) Uani 1 1 d . . . . . H03S H 0.6297 0.2429 0.8693 0.077 Uiso 1 1 calc R U . . . C03T C 0.55748(12) 0.8837(2) 0.69703(11) 0.0704(13) Uani 1 1 d . . . . . C03U C 0.69582(12) 0.4499(3) 1.01015(12) 0.0791(14) Uani 1 1 d . . . . . H03U H 0.6938 0.4144 1.0214 0.095 Uiso 1 1 calc R U . . . C03V C 0.58676(16) 0.2538(2) 0.77871(12) 0.0846(17) Uani 1 1 d . . . . . C03W C 0.46358(10) 0.5370(2) 0.51518(11) 0.0601(10) Uani 1 1 d . . . . . H03G H 0.4697 0.5199 0.5010 0.072 Uiso 1 1 calc R U . . . H03H H 0.4814 0.5528 0.5342 0.072 Uiso 1 1 calc R U . . . C1 C 0.67592(13) 0.9664(3) 0.82080(14) 0.0806(15) Uani 1 1 d . U . . . C03Y C 0.58914(13) 0.8395(2) 0.87350(14) 0.0756(15) Uani 1 1 d . . . . . H03Y H 0.5867 0.8532 0.8900 0.091 Uiso 1 1 calc R U . . . N03Z N 0.77474(12) 0.1742(3) 0.78536(14) 0.0977(16) Uani 1 1 d . . . . . C040 C 0.78669(11) 0.6516(3) 0.81041(13) 0.0751(14) Uani 1 1 d . . . . . C041 C 0.71862(12) 0.3088(3) 0.78908(14) 0.0761(14) Uani 1 1 d . . . . . C042 C 0.62114(10) 0.6602(3) 0.64922(12) 0.0692(13) Uani 1 1 d . . . . . C043 C 0.65367(10) 0.6738(2) 0.92919(10) 0.0586(10) Uani 1 1 d . . . . . C044 C 0.56442(13) 0.9544(3) 0.71089(13) 0.0863(17) Uani 1 1 d . . . . . C045 C 0.58371(15) 0.8861(2) 0.84994(17) 0.0864(17) Uani 1 1 d . . . . . C046 C 0.71691(11) 0.4831(3) 0.67230(14) 0.0775(14) Uani 1 1 d . . . . . C047 C 0.38031(13) 0.6471(3) 0.41949(11) 0.0799(15) Uani 1 1 d . . . . . C048 C 0.71682(12) 0.4997(4) 1.02617(12) 0.0903(18) Uani 1 1 d . . . . . C049 C 0.45991(12) 0.1826(2) 0.62968(16) 0.0793(15) Uani 1 1 d . . . . . C04A C 0.79105(11) 0.1468(3) 0.78070(13) 0.0720(13) Uani 1 1 d . . . . . C04B C 0.65564(12) 0.2540(2) 0.91599(13) 0.0743(13) Uani 1 1 d . . . . . C04C C 0.47855(15) 0.9567(3) 0.55942(13) 0.0826(15) Uani 1 1 d . . . . . C04D C 0.69855(15) 0.2510(3) 0.76930(17) 0.0949(19) Uani 1 1 d . . . . . H04A H 0.6832 0.2685 0.7492 0.142 Uiso 1 1 calc R U . . . H04B H 0.6895 0.2303 0.7799 0.142 Uiso 1 1 calc R U . . . H04C H 0.7102 0.2175 0.7661 0.142 Uiso 1 1 calc R U . . . C04E C 0.73395(13) 0.3378(3) 0.77352(15) 0.0863(16) Uani 1 1 d . . . . . H04D H 0.7459 0.3029 0.7716 0.129 Uiso 1 1 calc R U . . . H04E H 0.7466 0.3749 0.7859 0.129 Uiso 1 1 calc R U . . . H04F H 0.7193 0.3541 0.7529 0.129 Uiso 1 1 calc R U . . . C04F C 0.61713(11) 0.6009(3) 0.62870(11) 0.0712(13) Uani 1 1 d . . . . . H04G H 0.6204 0.6159 0.6121 0.085 Uiso 1 1 calc R U . . . H04H H 0.5966 0.5849 0.6189 0.085 Uiso 1 1 calc R U . . . C04G C 0.66133(12) 0.2980(3) 0.93946(12) 0.0732(13) Uani 1 1 d . . . . . H04I H 0.6750 0.2850 0.9601 0.088 Uiso 1 1 calc R U . . . C04H C 0.68142(11) 0.6708(3) 0.95478(11) 0.0678(12) Uani 1 1 d . . . . . C04I C 0.70306(11) 0.6154(3) 0.95986(12) 0.0760(14) Uani 1 1 d . . . . . H04J H 0.6992 0.5999 0.9395 0.091 Uiso 1 1 calc R U . . . H04K H 0.7232 0.6342 0.9713 0.091 Uiso 1 1 calc R U . . . C04J C 0.42037(14) 0.3780(3) 0.53389(14) 0.0823(16) Uani 1 1 d . . . . . H04L H 0.4106 0.3428 0.5376 0.099 Uiso 1 1 calc R U . . . C04K C 0.63182(11) 0.7676(3) 0.68929(15) 0.0822(16) Uani 1 1 d . . . . . H04M H 0.6363 0.8029 0.7037 0.099 Uiso 1 1 calc R U . . . C04L C 0.71887(11) 0.5524(4) 1.00954(12) 0.0826(16) Uani 1 1 d . . . . . H04N H 0.7324 0.5875 1.0204 0.099 Uiso 1 1 calc R U . . . C04M C 0.64380(14) 0.7743(3) 0.94849(13) 0.0801(15) Uani 1 1 d . . . . . H04O H 0.6306 0.8085 0.9467 0.096 Uiso 1 1 calc R U . . . C04N C 0.58986(15) 0.1755(2) 0.64926(15) 0.0819(16) Uani 1 1 d . . . . . C04O C 0.67197(16) 0.7757(3) 0.97349(15) 0.096(2) Uani 1 1 d . . . . . C04P C 0.74128(16) 0.2800(4) 0.82164(16) 0.104(2) Uani 1 1 d . . . . . H04P H 0.7538 0.2468 0.8196 0.156 Uiso 1 1 calc R U . . . H04Q H 0.7308 0.2585 0.8305 0.156 Uiso 1 1 calc R U . . . H04R H 0.7535 0.3165 0.8352 0.156 Uiso 1 1 calc R U . . . C04Q C 0.69051(14) 0.7232(4) 0.97663(13) 0.092(2) Uani 1 1 d . . . . . H04S H 0.7099 0.7226 0.9941 0.110 Uiso 1 1 calc R U . . . C04R C 0.64040(12) 0.7123(3) 0.65352(15) 0.0852(17) Uani 1 1 d . . . . . H04T H 0.6507 0.7095 0.6429 0.102 Uiso 1 1 calc R U . . . C04S C 0.67125(16) 0.1855(3) 0.92298(17) 0.099(2) Uani 1 1 d . . . . . C04T C 0.69284(12) 0.5369(3) 0.88793(13) 0.0756(15) Uani 1 1 d . . . . . C04U C 0.64541(13) 0.7666(3) 0.67168(17) 0.0880(18) Uani 1 1 d . . . . . C04V C 0.43235(13) 0.4341(3) 0.50047(13) 0.0800(15) Uani 1 1 d . . . . . H04V H 0.4306 0.4374 0.4809 0.096 Uiso 1 1 calc R U . . . C04W C 0.5735(2) 0.9573(3) 0.8504(2) 0.114(3) Uani 1 1 d . . . . . C19 C 0.5734(3) 0.1860(3) 0.76220(18) 0.139(4) Uani 1 1 d . . . . . C04Y C 0.72290(14) 0.5417(4) 0.65731(18) 0.099(2) Uani 1 1 d . . . . . H04U H 0.7425 0.5369 0.6602 0.148 Uiso 1 1 calc R U . . . H04W H 0.7219 0.5836 0.6668 0.148 Uiso 1 1 calc R U . . . H04X H 0.7082 0.5425 0.6352 0.148 Uiso 1 1 calc R U . . . C04Z C 0.73644(16) 0.4977(5) 1.06194(14) 0.112(3) Uani 1 1 d . . . . . C050 C 0.66509(16) 0.8276(4) 0.6754(2) 0.111(2) Uani 1 1 d . . . . . C051 C 0.79053(14) 0.7184(4) 0.79892(18) 0.104(2) Uani 1 1 d . . . . . H05A H 0.8097 0.7196 0.8005 0.156 Uiso 1 1 calc R U . . . H05B H 0.7895 0.7545 0.8115 0.156 Uiso 1 1 calc R U . . . H05C H 0.7749 0.7245 0.7773 0.156 Uiso 1 1 calc R U . . . C053 C 0.71917(14) 0.4161(4) 0.6582(2) 0.105(2) Uani 1 1 d . . . . . H05D H 0.7051 0.4162 0.6359 0.158 Uiso 1 1 calc R U . . . H05E H 0.7148 0.3787 0.6677 0.158 Uiso 1 1 calc R U . . . H05F H 0.7391 0.4110 0.6621 0.158 Uiso 1 1 calc R U . . . C054 C 0.56527(12) 0.5957(3) 0.80260(14) 0.0874(17) Uani 1 1 d D . . . . H05G H 0.5567 0.6318 0.7873 0.131 Uiso 1 1 calc R U . . . H05H H 0.5842 0.6104 0.8201 0.131 Uiso 1 1 calc R U . . . H05I H 0.5520 0.5847 0.8099 0.131 Uiso 1 1 calc R U . . . C055 C 0.72438(14) 0.5118(4) 0.91516(14) 0.0921(18) Uani 1 1 d . . . . . H05J H 0.7241 0.5071 0.9343 0.138 Uiso 1 1 calc R U . . . H05K H 0.7394 0.5446 0.9183 0.138 Uiso 1 1 calc R U . . . H05L H 0.7289 0.4684 0.9096 0.138 Uiso 1 1 calc R U . . . C056 C 0.78599(15) 0.5954(4) 0.78946(19) 0.108(2) Uani 1 1 d . . . . . H05M H 0.7707 0.6049 0.7680 0.162 Uiso 1 1 calc R U . . . H05N H 0.7817 0.5527 0.7959 0.162 Uiso 1 1 calc R U . . . H05O H 0.8051 0.5926 0.7911 0.162 Uiso 1 1 calc R U . . . C057 C 0.41743(16) 0.3826(3) 0.50523(14) 0.0939(19) Uani 1 1 d . . . . . C058 C 0.73971(12) 0.4827(4) 0.70684(17) 0.102(2) Uani 1 1 d . . . . . H05P H 0.7594 0.4855 0.7100 0.153 Uiso 1 1 calc R U . . . H05Q H 0.7379 0.4412 0.7161 0.153 Uiso 1 1 calc R U . . . H05R H 0.7364 0.5212 0.7167 0.153 Uiso 1 1 calc R U . . . C059 C 0.81234(13) 0.6423(5) 0.84347(16) 0.109(2) Uani 1 1 d . . . . . H05S H 0.8309 0.6458 0.8439 0.163 Uiso 1 1 calc R U . . . H05T H 0.8110 0.5980 0.8511 0.163 Uiso 1 1 calc R U . . . H05U H 0.8116 0.6771 0.8567 0.163 Uiso 1 1 calc R U . . . C05A C 0.36176(16) 0.7112(4) 0.40827(12) 0.103(2) Uani 1 1 d . . . . . H05V H 0.3503 0.7154 0.4184 0.155 Uiso 1 1 calc R U . . . H05W H 0.3484 0.7090 0.3858 0.155 Uiso 1 1 calc R U . . . H05X H 0.3747 0.7502 0.4135 0.155 Uiso 1 1 calc R U . . . C22 C 0.5394(2) 1.0026(4) 0.6925(3) 0.168(5) Uani 1 1 d . U . . . H22A H 0.5350 1.0042 0.6711 0.252 Uiso 1 1 calc R U . . . H22B H 0.5450 1.0474 0.7016 0.252 Uiso 1 1 calc R U . . . H22C H 0.5220 0.9874 0.6926 0.252 Uiso 1 1 calc R U . . . C20 C 0.5907(2) 0.9830(4) 0.7108(3) 0.151(4) Uani 1 1 d . . . . . H20A H 0.6077 0.9536 0.7227 0.227 Uiso 1 1 calc R U . . . H20B H 0.5951 1.0278 0.7201 0.227 Uiso 1 1 calc R U . . . H20C H 0.5863 0.9861 0.6895 0.227 Uiso 1 1 calc R U . . . C05D C 0.36166(16) 0.5857(4) 0.41146(13) 0.104(2) Uani 1 1 d . . . . . H05Y H 0.3743 0.5461 0.4200 0.157 Uiso 1 1 calc R U . . . H H 0.3494 0.5815 0.3889 0.157 Uiso 1 1 calc R U . . . HA H 0.3491 0.5892 0.4202 0.157 Uiso 1 1 calc R U . . . C05E C 0.54787(17) 0.7409(4) 0.59107(17) 0.108(2) Uani 1 1 d . . . . . H05Z H 0.5618 0.7127 0.5882 0.129 Uiso 1 1 calc R U . . . C05F C 0.39776(18) 0.6444(4) 0.40296(13) 0.105(2) Uani 1 1 d . . . . . H05 H 0.4118 0.6816 0.4101 0.158 Uiso 1 1 calc R U . . . HB H 0.3842 0.6481 0.3806 0.158 Uiso 1 1 calc R U . . . HC H 0.4084 0.6018 0.4077 0.158 Uiso 1 1 calc R U . . . C05G C 0.6173(2) 0.1362(3) 0.6788(2) 0.118(3) Uani 1 1 d . . . . . H1 H 0.6203 0.0924 0.6720 0.177 Uiso 1 1 calc R U . . . HD H 0.6128 0.1299 0.6951 0.177 Uiso 1 1 calc R U . . . HE H 0.6353 0.1630 0.6869 0.177 Uiso 1 1 calc R U . . . C05H C 0.51990(16) 0.7456(4) 0.56102(15) 0.105(2) Uani 1 1 d . . . . . H2 H 0.5063 0.7747 0.5631 0.158 Uiso 1 1 calc R U . . . HF H 0.5113 0.7008 0.5545 0.158 Uiso 1 1 calc R U . . . HG H 0.5236 0.7643 0.5455 0.158 Uiso 1 1 calc R U . . . C05I C 0.68053(18) 0.8153(4) 0.6574(3) 0.146(4) Uani 1 1 d . . . . . H3 H 0.6936 0.8531 0.6606 0.219 Uiso 1 1 calc R U . . . HH H 0.6658 0.8111 0.6354 0.219 Uiso 1 1 calc R U . . . HI H 0.6921 0.7740 0.6648 0.219 Uiso 1 1 calc R U . . . C13 C 0.6616(2) 0.8521(5) 1.0061(2) 0.146(4) Uani 1 1 d . . . . . H13A H 0.6575 0.8131 1.0150 0.219 Uiso 1 1 calc R U . . . H13B H 0.6433 0.8673 0.9878 0.219 Uiso 1 1 calc R U . . . H13C H 0.6697 0.8883 1.0214 0.219 Uiso 1 1 calc R U . . . C3 C 0.70750(14) 0.9701(4) 0.8422(2) 0.128(3) Uani 1 1 d . U . . . H3A H 0.7119 0.9614 0.8632 0.192 Uiso 1 1 calc R U . . . H3B H 0.7145 1.0148 0.8412 0.192 Uiso 1 1 calc R U . . . H3C H 0.7173 0.9364 0.8365 0.192 Uiso 1 1 calc R U . . . C05L C 0.56931(13) 0.5411(3) 0.78959(14) 0.0851(15) Uani 1 1 d D . . . . C05M C 0.4872(2) 0.9458(4) 0.5354(2) 0.135(3) Uani 1 1 d . . . . . H4 H 0.5014 0.9091 0.5420 0.203 Uiso 1 1 calc R U . . . HJ H 0.4960 0.9870 0.5331 0.203 Uiso 1 1 calc R U . . . HK H 0.4697 0.9344 0.5155 0.203 Uiso 1 1 calc R U . . . C05N C 0.68799(15) 0.8416(4) 0.7102(2) 0.125(3) Uani 1 1 d . . . . . H5 H 0.7028 0.8061 0.7184 0.188 Uiso 1 1 calc R U . . . HL H 0.6780 0.8426 0.7219 0.188 Uiso 1 1 calc R U . . . HM H 0.6975 0.8849 0.7122 0.188 Uiso 1 1 calc R U . . . C05O C 0.6832(2) 0.8335(5) 0.9971(2) 0.140(4) Uani 1 1 d . . . . . C05Q C 0.4505(2) 1.0015(3) 0.5459(2) 0.128(3) Uani 1 1 d . . . . . H6 H 0.4348 0.9814 0.5267 0.192 Uiso 1 1 calc R U . . . HN H 0.4550 1.0464 0.5415 0.192 Uiso 1 1 calc R U . . . HO H 0.4442 1.0048 0.5609 0.192 Uiso 1 1 calc R U . . . C05R C 0.66782(16) 0.6591(4) 1.03016(15) 0.107(2) Uani 1 1 d . . . . . C05S C 0.56273(18) 0.8060(5) 0.6056(2) 0.142(4) Uani 1 1 d . . . . . H7 H 0.5673 0.8299 0.5917 0.213 Uiso 1 1 calc R U . . . HP H 0.5809 0.7971 0.6252 0.213 Uiso 1 1 calc R U . . . HQ H 0.5497 0.8336 0.6094 0.213 Uiso 1 1 calc R U . . . C05T C 0.64999(16) 0.6212(4) 1.00352(15) 0.112(2) Uani 1 1 d . . . . . H11 H 0.6611 0.5825 1.0030 0.168 Uiso 1 1 calc R U . . . HR H 0.6437 0.6490 0.9852 0.168 Uiso 1 1 calc R U . . . HS H 0.6327 0.6055 1.0037 0.168 Uiso 1 1 calc R U . . . C8 C 0.4799(2) 0.1352(4) 0.6263(3) 0.088(4) Uani 0.624(18) 1 d . U P B 1 H8A H 0.4745 0.0889 0.6276 0.132 Uiso 0.624(18) 1 calc R U P B 1 H8B H 0.5003 0.1435 0.6428 0.132 Uiso 0.624(18) 1 calc R U P B 1 H8C H 0.4780 0.1423 0.6062 0.132 Uiso 0.624(18) 1 calc R U P B 1 C05V C 0.6641(3) 0.1467(4) 0.9440(3) 0.161(4) Uani 1 1 d . . . . . H8 H 0.6710 0.1719 0.9632 0.242 Uiso 1 1 calc R U . . . HT H 0.6740 0.1030 0.9488 0.242 Uiso 1 1 calc R U . . . HU H 0.6429 0.1401 0.9336 0.242 Uiso 1 1 calc R U . . . C21 C 0.5719(3) 0.9484(3) 0.74424(19) 0.140(4) Uani 1 1 d . . . . . H21A H 0.5564 0.9231 0.7448 0.210 Uiso 1 1 calc R U . . . H21B H 0.5734 0.9933 0.7528 0.210 Uiso 1 1 calc R U . . . H21C H 0.5907 0.9250 0.7565 0.210 Uiso 1 1 calc R U . . . C05X C 0.64424(19) 0.8878(4) 0.6601(3) 0.155(4) Uani 1 1 d . . . . . H9 H 0.6558 0.9285 0.6633 0.233 Uiso 1 1 calc R U . . . HV H 0.6321 0.8938 0.6693 0.233 Uiso 1 1 calc R U . . . HW H 0.6315 0.8795 0.6378 0.233 Uiso 1 1 calc R U . . . C05Y C 0.52571(17) 0.3747(4) 0.58298(16) 0.100(2) Uani 1 1 d . . . . . H10 H 0.5464 0.3596 0.5973 0.120 Uiso 1 1 calc R U . . . C26 C 0.5603(3) 0.9650(4) 0.8684(3) 0.154(4) Uani 1 1 d . U . . . H26A H 0.5453 0.9302 0.8627 0.231 Uiso 1 1 calc R U . . . H26B H 0.5511 1.0093 0.8645 0.231 Uiso 1 1 calc R U . . . H26C H 0.5753 0.9607 0.8904 0.231 Uiso 1 1 calc R U . . . N060 N 0.68220(18) 0.6903(5) 1.05285(17) 0.151(3) Uani 1 1 d . . . . . C061 C 0.5050(2) 0.3167(4) 0.57621(19) 0.114(2) Uani 1 1 d . . . . . H06A H 0.4850 0.3303 0.5607 0.172 Uiso 1 1 calc R U . . . H06B H 0.5057 0.3034 0.5952 0.172 Uiso 1 1 calc R U . . . H06C H 0.5109 0.2788 0.5683 0.172 Uiso 1 1 calc R U . . . C062 C 0.5040(2) 0.9922(3) 0.58735(18) 0.120(3) Uani 1 1 d . . . . . H06D H 0.4978 1.0058 0.6017 0.180 Uiso 1 1 calc R U . . . H06E H 0.5098 1.0320 0.5804 0.180 Uiso 1 1 calc R U . . . H06F H 0.5208 0.9616 0.5979 0.180 Uiso 1 1 calc R U . . . C063 C 0.5992(2) 0.1747(4) 0.6272(2) 0.137(4) Uani 1 1 d . . . . . H06G H 0.6200 0.1871 0.6375 0.205 Uiso 1 1 calc R U . . . H06H H 0.5875 0.2068 0.6106 0.205 Uiso 1 1 calc R U . . . H06I H 0.5965 0.1296 0.6184 0.205 Uiso 1 1 calc R U . . . C064 C 0.54451(15) 0.5157(4) 0.75995(16) 0.101(2) Uani 1 1 d . . . . . H06J H 0.5272 0.5440 0.7534 0.151 Uiso 1 1 calc R U . . . H06K H 0.5400 0.4695 0.7627 0.151 Uiso 1 1 calc R U . . . H06L H 0.5499 0.5167 0.7442 0.151 Uiso 1 1 calc R U . . . C25 C 0.5908(3) 1.0062(4) 0.8480(3) 0.157(4) Uani 1 1 d . U . . . H25A H 0.6110 1.0023 0.8654 0.236 Uiso 1 1 calc R U . . . H25B H 0.5831 1.0507 0.8482 0.236 Uiso 1 1 calc R U . . . H25C H 0.5904 1.0002 0.8285 0.236 Uiso 1 1 calc R U . . . C066 C 0.5647(2) 0.1336(3) 0.6435(3) 0.150(4) Uani 1 1 d . . . . . H06M H 0.5678 0.0876 0.6389 0.225 Uiso 1 1 calc R U . . . H06N H 0.5467 0.1516 0.6258 0.225 Uiso 1 1 calc R U . . . H06O H 0.5630 0.1337 0.6618 0.225 Uiso 1 1 calc R U . . . C2 C 0.6751(2) 1.0002(4) 0.7914(2) 0.139(3) Uani 1 1 d . U . . . H2A H 0.6832 0.9688 0.7828 0.209 Uiso 1 1 calc R U . . . H2B H 0.6868 1.0414 0.7978 0.209 Uiso 1 1 calc R U . . . H2C H 0.6547 1.0108 0.7756 0.209 Uiso 1 1 calc R U . . . C17 C 0.3811(3) 0.2880(5) 0.4861(2) 0.169(5) Uani 1 1 d . U . . . H17A H 0.3933 0.2517 0.4997 0.253 Uiso 1 1 calc R U . . . H17B H 0.3650 0.2691 0.4669 0.253 Uiso 1 1 calc R U . . . H17C H 0.3729 0.3139 0.4964 0.253 Uiso 1 1 calc R U . . . C9 C 0.4628(3) 0.1680(5) 0.6600(3) 0.121(4) Uani 0.782(16) 1 d . U P B 1 H9A H 0.4525 0.2025 0.6645 0.181 Uiso 0.782(16) 1 calc R U P B 1 H9B H 0.4837 0.1680 0.6763 0.181 Uiso 0.782(16) 1 calc R U P B 1 H9C H 0.4543 0.1240 0.6592 0.181 Uiso 0.782(16) 1 calc R U P B 1 C06A C 0.3991(3) 0.3325(6) 0.4792(2) 0.181(6) Uani 1 1 d . . . . . C06B C 0.70447(18) 0.1981(4) 0.9382(3) 0.155(4) Uani 1 1 d . . . . . H06P H 0.7095 0.2008 0.9222 0.232 Uiso 1 1 calc R U . . . H06Q H 0.7153 0.1612 0.9524 0.232 Uiso 1 1 calc R U . . . H06R H 0.7097 0.2404 0.9498 0.232 Uiso 1 1 calc R U . . . C4 C 0.65935(19) 1.0036(4) 0.8298(3) 0.132(3) Uani 1 1 d . U . . . H4A H 0.6387 1.0037 0.8130 0.198 Uiso 1 1 calc R U . . . H4B H 0.6667 1.0497 0.8344 0.198 Uiso 1 1 calc R U . . . H4C H 0.6610 0.9834 0.8482 0.198 Uiso 1 1 calc R U . . . C5 C 0.5853(6) 0.1324(5) 0.7854(4) 0.122(7) Uani 0.60(3) 1 d . U P C 1 H5A H 0.5841 0.1459 0.8033 0.183 Uiso 0.60(3) 1 calc R U P C 1 H5B H 0.6058 0.1242 0.7919 0.183 Uiso 0.60(3) 1 calc R U P C 1 H5C H 0.5739 0.0913 0.7764 0.183 Uiso 0.60(3) 1 calc R U P C 1 C18 C 0.4097(3) 0.3158(5) 0.4598(2) 0.167(4) Uani 1 1 d D U . . . H18A H 0.4289 0.2941 0.4720 0.250 Uiso 1 1 calc R U . . . H18B H 0.4117 0.3566 0.4502 0.250 Uiso 1 1 calc R U . . . H18C H 0.3960 0.2850 0.4437 0.250 Uiso 1 1 calc R U . . . C06F C 0.6608(2) 0.1445(4) 0.8944(2) 0.151(4) Uani 1 1 d . . . . . H06S H 0.6395 0.1387 0.8839 0.227 Uiso 1 1 calc R U . . . H06T H 0.6703 0.1005 0.9000 0.227 Uiso 1 1 calc R U . . . H06U H 0.6657 0.1674 0.8805 0.227 Uiso 1 1 calc R U . . . C10 C 0.7282(3) 0.5504(9) 1.0742(2) 0.094(6) Uani 0.58(3) 1 d . U P D 1 H10A H 0.7284 0.5927 1.0645 0.141 Uiso 0.58(3) 1 calc R U P D 1 H10B H 0.7420 0.5532 1.0966 0.141 Uiso 0.58(3) 1 calc R U P D 1 H10C H 0.7083 0.5421 1.0702 0.141 Uiso 0.58(3) 1 calc R U P D 1 C15 C 0.5710(5) 0.1820(6) 0.7321(3) 0.084(5) Uani 0.47(2) 1 d . U P C 1 H15A H 0.5906 0.1800 0.7350 0.126 Uiso 0.47(2) 1 calc R U P C 1 H15B H 0.5606 0.2216 0.7198 0.126 Uiso 0.47(2) 1 calc R U P C 1 H15C H 0.5600 0.1415 0.7212 0.126 Uiso 0.47(2) 1 calc R U P C 1 C11 C 0.7132(2) 0.8262(6) 1.0226(3) 0.172(5) Uani 1 1 d . U . . . H11A H 0.7180 0.8631 1.0373 0.257 Uiso 1 1 calc R U . . . H11B H 0.7265 0.8273 1.0147 0.257 Uiso 1 1 calc R U . . . H11C H 0.7153 0.7834 1.0331 0.257 Uiso 1 1 calc R U . . . C06J C 0.7348(3) 0.4247(9) 1.0739(3) 0.140(7) Uani 0.662(17) 1 d . . P D 1 H06V H 0.7149 0.4162 1.0693 0.210 Uiso 0.662(17) 1 calc R U P D 1 H06W H 0.7486 0.4220 1.0963 0.210 Uiso 0.662(17) 1 calc R U P D 1 H06X H 0.7401 0.3911 1.0635 0.210 Uiso 0.662(17) 1 calc R U P D 1 C06K C 0.76931(18) 0.5013(5) 1.0693(2) 0.087(4) Uani 0.646(18) 1 d . . P D 1 H06Y H 0.7735 0.4615 1.0608 0.131 Uiso 0.646(18) 1 calc R U P D 1 HX H 0.7829 0.5029 1.0917 0.131 Uiso 0.646(18) 1 calc R U P D 1 HY H 0.7718 0.5417 1.0598 0.131 Uiso 0.646(18) 1 calc R U P D 1 C06L C 0.6802(2) 0.8206(4) 0.9004(2) 0.145(4) Uani 1 1 d . . . . . H06Z H 0.6656 0.8475 0.8829 0.217 Uiso 1 1 calc R U . . . HZ H 0.6977 0.8478 0.9133 0.217 Uiso 1 1 calc R U . . . H12 H 0.6719 0.8054 0.9127 0.217 Uiso 1 1 calc R U . . . C7 C 0.4280(3) 0.1702(5) 0.6036(4) 0.084(6) Uani 0.49(2) 1 d . U P B 1 H7A H 0.4250 0.1879 0.5842 0.126 Uiso 0.49(2) 1 calc R U P B 1 H7B H 0.4146 0.1929 0.6086 0.126 Uiso 0.49(2) 1 calc R U P B 1 H7C H 0.4240 0.1219 0.6016 0.126 Uiso 0.49(2) 1 calc R U P B 1 C06O C 0.5224(2) 0.3998(4) 0.55307(19) 0.117(3) Uani 1 1 d . . . . . H06 H 0.5340 0.3715 0.5475 0.176 Uiso 1 1 calc R U . . . H13 H 0.5294 0.4462 0.5558 0.176 Uiso 1 1 calc R U . . . H14 H 0.5017 0.3980 0.5366 0.176 Uiso 1 1 calc R U . . . C24 C 0.68826(17) 0.7620(5) 0.8887(2) 0.132(3) Uani 1 1 d D U . . . C27 C 0.5427(3) 0.9699(7) 0.8162(4) 0.210(7) Uani 1 1 d . . . . . H27A H 0.5445 1.0114 0.8069 0.314 Uiso 1 1 calc R U . . . H27B H 0.5260 0.9735 0.8191 0.314 Uiso 1 1 calc R U . . . H27C H 0.5396 0.9321 0.8024 0.314 Uiso 1 1 calc R U . . . C12 C 0.6834(3) 0.8990(5) 0.9780(3) 0.185(5) Uani 1 1 d . U . . . H12A H 0.6690 0.8928 0.9559 0.277 Uiso 1 1 calc R U . . . H12B H 0.7030 0.9047 0.9811 0.277 Uiso 1 1 calc R U . . . H12C H 0.6783 0.9390 0.9855 0.277 Uiso 1 1 calc R U . . . C6 C 0.5367(4) 0.1921(9) 0.7486(4) 0.170(8) Uani 0.68(2) 1 d . U P C 1 H6A H 0.5255 0.1742 0.7275 0.255 Uiso 0.68(2) 1 calc R U P C 1 H6B H 0.5314 0.2392 0.7485 0.255 Uiso 0.68(2) 1 calc R U P C 1 H6C H 0.5320 0.1662 0.7620 0.255 Uiso 0.68(2) 1 calc R U P C 1 C14 C 0.7151(2) 0.7411(6) 0.8927(5) 0.245(7) Uani 1 1 d D U . . . H14A H 0.7137 0.6939 0.8867 0.367 Uiso 1 1 calc R U . . . H14B H 0.7306 0.7463 0.9145 0.367 Uiso 1 1 calc R U . . . H14C H 0.7198 0.7685 0.8798 0.367 Uiso 1 1 calc R U . . . C16 C 0.3672(3) 0.3861(7) 0.4498(4) 0.237(7) Uani 1 1 d D U . . . H16A H 0.3602 0.4144 0.4605 0.355 Uiso 1 1 calc R U . . . H16B H 0.3513 0.3570 0.4350 0.355 Uiso 1 1 calc R U . . . H16C H 0.3738 0.4145 0.4388 0.355 Uiso 1 1 calc R U . . . C28 C 0.7510(6) 0.4488(11) 1.0738(5) 0.110(9) Uani 0.354(18) 1 d . U P D 2 H28A H 0.7435 0.4116 1.0590 0.165 Uiso 0.354(18) 1 calc R U P D 2 H28B H 0.7498 0.4367 1.0919 0.165 Uiso 0.354(18) 1 calc R U P D 2 H28C H 0.7714 0.4579 1.0802 0.165 Uiso 0.354(18) 1 calc R U P D 2 C29 C 0.7125(5) 0.5022(11) 1.0765(4) 0.088(7) Uani 0.338(17) 1 d . U P D 2 H29A H 0.6994 0.5409 1.0674 0.131 Uiso 0.338(17) 1 calc R U P D 2 H29B H 0.7241 0.5071 1.0991 0.131 Uiso 0.338(17) 1 calc R U P D 2 H29C H 0.7008 0.4611 1.0712 0.131 Uiso 0.338(17) 1 calc R U P D 2 C30 C 0.7481(6) 0.5749(8) 1.0770(4) 0.093(7) Uani 0.42(3) 1 d . U P D 2 H30A H 0.7581 0.5959 1.0675 0.139 Uiso 0.42(3) 1 calc R U P D 2 H30B H 0.7616 0.5713 1.0994 0.139 Uiso 0.42(3) 1 calc R U P D 2 H30C H 0.7312 0.6024 1.0729 0.139 Uiso 0.42(3) 1 calc R U P D 2 C31 C 0.5601(9) 0.1435(13) 0.7742(6) 0.120(10) Uani 0.40(3) 1 d . U P C 2 H31A H 0.5482 0.1094 0.7588 0.180 Uiso 0.40(3) 1 calc R U P C 2 H31B H 0.5476 0.1703 0.7790 0.180 Uiso 0.40(3) 1 calc R U P C 2 H31C H 0.5755 0.1215 0.7930 0.180 Uiso 0.40(3) 1 calc R U P C 2 C32 C 0.5498(6) 0.1968(10) 0.7275(4) 0.087(8) Uani 0.32(2) 1 d . U P C 2 H32A H 0.5440 0.1533 0.7170 0.130 Uiso 0.32(2) 1 calc R U P C 2 H32B H 0.5579 0.2250 0.7179 0.130 Uiso 0.32(2) 1 calc R U P C 2 H32C H 0.5326 0.2188 0.7258 0.130 Uiso 0.32(2) 1 calc R U P C 2 C33 C 0.5995(5) 0.1513(8) 0.7589(5) 0.150(9) Uani 0.53(2) 1 d . U P C 2 H33A H 0.6167 0.1434 0.7795 0.226 Uiso 0.53(2) 1 calc R U P C 2 H33B H 0.6048 0.1812 0.7473 0.226 Uiso 0.53(2) 1 calc R U P C 2 H33C H 0.5925 0.1085 0.7479 0.226 Uiso 0.53(2) 1 calc R U P C 2 C34 C 0.4324(5) 0.1801(9) 0.6324(6) 0.137(9) Uani 0.51(2) 1 d . U P B 2 H34A H 0.4186 0.2152 0.6194 0.206 Uiso 0.51(2) 1 calc R U P B 2 H34B H 0.4382 0.1875 0.6540 0.206 Uiso 0.51(2) 1 calc R U P B 2 H34C H 0.4230 0.1362 0.6256 0.206 Uiso 0.51(2) 1 calc R U P B 2 C37 C 0.4845(5) 0.1333(10) 0.6515(7) 0.069(8) Uani 0.218(16) 1 d . U P B 2 H37A H 0.4910 0.1442 0.6730 0.104 Uiso 0.218(16) 1 calc R U P B 2 H37B H 0.5011 0.1372 0.6483 0.104 Uiso 0.218(16) 1 calc R U P B 2 H37C H 0.4769 0.0873 0.6470 0.104 Uiso 0.218(16) 1 calc R U P B 2 C36 C 0.4431(8) 0.1599(12) 0.5931(7) 0.149(11) Uani 0.376(18) 1 d . U P B 2 H36A H 0.4328 0.1173 0.5904 0.224 Uiso 0.376(18) 1 calc R U P B 2 H36B H 0.4576 0.1544 0.5869 0.224 Uiso 0.376(18) 1 calc R U P B 2 H36C H 0.4289 0.1945 0.5803 0.224 Uiso 0.376(18) 1 calc R U P B 2 Ti2A Ti 0.50780(12) 0.5091(6) 0.6178(5) 0.054(3) Uani 0.39(3) 1 d . . P A 2 Ti3A Ti 0.5397(3) 0.6374(7) 0.6383(7) 0.067(3) Uani 0.26(4) 1 d . . P A 2 C35 C 0.57929(11) 0.8365(2) 0.70620(11) 0.0670(12) Uani 1 1 d . . . . . H35 H 0.5989 0.8485 0.7211 0.080 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti8 0.0435(4) 0.0497(4) 0.0391(3) -0.0055(3) 0.0238(3) 0.0014(3) Ti4 0.0414(3) 0.0516(4) 0.0390(3) -0.0044(3) 0.0240(3) -0.0042(3) Ti1 0.0425(3) 0.0487(4) 0.0390(3) 0.0019(3) 0.0210(3) -0.0078(3) Ti5 0.0445(4) 0.0544(4) 0.0441(3) -0.0114(3) 0.0281(3) -0.0083(3) Ti7 0.0654(5) 0.0516(4) 0.0523(4) -0.0083(3) 0.0394(4) 0.0005(3) Ti3 0.0413(9) 0.0459(12) 0.0420(11) 0.0029(11) 0.0253(6) -0.0042(6) Ti6 0.0852(6) 0.0509(4) 0.0655(5) -0.0201(3) 0.0576(5) -0.0167(4) Ti2 0.0409(8) 0.0387(9) 0.0345(12) -0.0060(6) 0.0247(6) -0.0041(6) Cl09 0.0890(10) 0.1379(14) 0.0855(9) 0.0178(9) 0.0538(8) 0.0067(9) O19 0.0430(13) 0.0459(13) 0.0449(13) -0.0099(10) 0.0265(12) -0.0073(10) O18 0.0436(13) 0.0581(15) 0.0428(13) -0.0071(11) 0.0274(11) -0.0063(11) O29 0.0469(13) 0.0466(13) 0.0357(11) 0.0039(10) 0.0236(11) -0.0016(10) O30 0.0429(14) 0.0516(14) 0.0361(12) 0.0045(10) 0.0206(11) -0.0026(11) O20 0.0480(14) 0.0485(14) 0.0463(13) -0.0075(11) 0.0267(12) -0.0021(11) O16 0.0456(13) 0.0560(15) 0.0456(13) -0.0108(11) 0.0302(12) -0.0078(11) O17 0.0419(13) 0.0648(16) 0.0424(13) -0.0109(12) 0.0248(12) -0.0065(12) O8 0.0500(14) 0.0477(14) 0.0442(13) -0.0014(11) 0.0246(12) 0.0051(11) O28 0.0452(14) 0.0567(15) 0.0386(12) 0.0027(11) 0.0202(11) -0.0112(11) O33 0.0528(15) 0.0519(14) 0.0447(13) 0.0004(11) 0.0264(12) -0.0070(12) O13 0.0556(15) 0.0532(15) 0.0505(14) -0.0116(11) 0.0357(13) -0.0038(12) O7 0.0501(14) 0.0497(14) 0.0464(13) -0.0098(11) 0.0322(12) -0.0043(11) O22 0.0426(13) 0.0524(14) 0.0425(13) 0.0014(11) 0.0237(11) -0.0060(11) O25 0.0426(13) 0.0498(14) 0.0413(12) -0.0021(10) 0.0225(11) -0.0057(11) O31 0.0437(13) 0.0529(14) 0.0348(11) 0.0013(10) 0.0210(11) -0.0057(11) O11 0.0455(14) 0.0666(17) 0.0522(15) -0.0175(13) 0.0303(12) -0.0128(12) O10 0.0493(14) 0.0531(14) 0.0482(14) -0.0087(11) 0.0306(12) -0.0004(11) O12 0.0495(15) 0.0564(15) 0.0581(15) -0.0100(12) 0.0321(13) -0.0111(12) O00S 0.0421(14) 0.0748(18) 0.0400(13) -0.0029(12) 0.0248(11) -0.0009(12) O26 0.0459(14) 0.0443(14) 0.0573(16) -0.0003(12) 0.0179(13) -0.0087(11) O32 0.0475(14) 0.0555(15) 0.0412(13) 0.0026(11) 0.0240(11) -0.0046(11) O6 0.0615(16) 0.0536(15) 0.0472(14) -0.0144(11) 0.0348(13) -0.0072(12) O21 0.0426(14) 0.0549(15) 0.0597(16) 0.0037(12) 0.0265(13) -0.0090(11) O5 0.0438(14) 0.0734(18) 0.0446(14) -0.0057(12) 0.0229(12) 0.0036(13) O9 0.0659(17) 0.0472(14) 0.0626(16) -0.0065(12) 0.0409(15) 0.0013(12) O24 0.0584(17) 0.0553(16) 0.0630(17) -0.0114(13) 0.0279(14) -0.0073(13) O4 0.0665(19) 0.084(2) 0.071(2) -0.0177(17) 0.0403(17) -0.0176(17) O27 0.0681(19) 0.0621(18) 0.0639(18) 0.0065(14) 0.0299(16) -0.0139(15) O23 0.066(2) 0.097(3) 0.071(2) 0.0212(18) 0.0356(17) -0.0095(18) O14 0.145(4) 0.116(3) 0.113(3) -0.076(3) 0.106(3) -0.082(3) C014 0.0438(19) 0.0423(18) 0.049(2) -0.0043(15) 0.0294(17) -0.0044(15) C015 0.046(2) 0.0387(17) 0.0353(16) 0.0026(13) 0.0197(15) -0.0019(14) C016 0.045(2) 0.0414(17) 0.0335(16) 0.0004(13) 0.0191(15) -0.0026(14) O017 0.077(2) 0.087(2) 0.080(2) -0.0072(18) 0.0456(19) -0.0010(18) O2 0.071(2) 0.094(3) 0.073(2) -0.0067(19) 0.0389(18) -0.0057(19) C019 0.046(2) 0.0478(19) 0.048(2) -0.0020(15) 0.0304(17) -0.0036(15) C01A 0.052(2) 0.0451(19) 0.049(2) 0.0017(16) 0.0279(18) -0.0006(16) C01B 0.052(2) 0.0475(19) 0.0355(17) 0.0020(14) 0.0231(16) 0.0061(16) C01C 0.057(2) 0.058(2) 0.047(2) -0.0093(17) 0.0322(18) 0.0058(18) C01D 0.047(2) 0.072(3) 0.047(2) -0.0166(19) 0.0267(18) -0.0019(19) O15 0.080(2) 0.080(2) 0.081(2) -0.0078(18) 0.047(2) -0.0053(19) C01F 0.055(2) 0.055(2) 0.0466(19) -0.0088(17) 0.0326(18) 0.0006(17) C01G 0.046(2) 0.084(3) 0.048(2) -0.019(2) 0.0284(18) -0.012(2) C01H 0.053(2) 0.055(2) 0.0417(18) -0.0022(16) 0.0254(17) 0.0061(17) C01I 0.054(2) 0.050(2) 0.050(2) -0.0073(17) 0.0251(18) 0.0078(17) C01J 0.058(2) 0.049(2) 0.0438(19) 0.0007(16) 0.0283(18) 0.0013(17) C01K 0.057(2) 0.050(2) 0.057(2) -0.0085(18) 0.028(2) -0.0001(18) C01L 0.067(3) 0.052(2) 0.061(2) -0.0075(18) 0.045(2) -0.0123(19) C01M 0.050(2) 0.050(2) 0.060(2) -0.0045(18) 0.0289(19) -0.0039(17) C01N 0.056(2) 0.050(2) 0.078(3) -0.008(2) 0.042(2) -0.0053(18) C01O 0.050(2) 0.060(2) 0.0418(19) 0.0040(16) 0.0258(17) -0.0084(17) C01P 0.053(2) 0.070(3) 0.057(2) -0.015(2) 0.033(2) -0.016(2) C01Q 0.055(2) 0.057(2) 0.0433(19) -0.0131(17) 0.0244(18) 0.0034(18) C01R 0.069(3) 0.051(2) 0.061(2) -0.0021(18) 0.041(2) -0.0031(19) C01S 0.057(2) 0.052(2) 0.052(2) -0.0029(17) 0.0303(19) -0.0019(17) C01T 0.050(2) 0.054(2) 0.048(2) -0.0019(17) 0.0234(18) -0.0073(17) C01U 0.054(2) 0.056(2) 0.049(2) 0.0011(17) 0.0286(18) -0.0086(18) C01V 0.047(2) 0.067(3) 0.047(2) -0.0083(18) 0.0218(18) 0.0033(18) C01W 0.054(2) 0.091(3) 0.058(2) -0.017(2) 0.036(2) -0.016(2) C01X 0.063(2) 0.049(2) 0.048(2) -0.0028(16) 0.0340(19) -0.0064(18) C01Y 0.055(2) 0.055(2) 0.048(2) -0.0015(17) 0.0272(18) 0.0010(18) C01Z 0.054(2) 0.048(2) 0.054(2) -0.0013(16) 0.0318(19) 0.0037(16) C020 0.061(2) 0.058(2) 0.044(2) -0.0068(17) 0.0258(19) -0.0101(19) C021 0.050(2) 0.092(3) 0.057(2) -0.018(2) 0.031(2) -0.008(2) C022 0.082(3) 0.052(2) 0.069(3) -0.003(2) 0.050(3) 0.003(2) C023 0.047(2) 0.078(3) 0.0380(18) -0.0105(18) 0.0262(17) -0.0060(19) C024 0.054(2) 0.092(3) 0.057(2) -0.021(2) 0.033(2) -0.004(2) C025 0.069(3) 0.047(2) 0.081(3) -0.015(2) 0.050(2) -0.0078(19) C026 0.047(2) 0.087(3) 0.048(2) 0.003(2) 0.0192(19) 0.012(2) C027 0.049(2) 0.063(2) 0.055(2) -0.0026(19) 0.0272(19) -0.0104(18) C028 0.066(3) 0.047(2) 0.089(3) -0.006(2) 0.053(3) -0.0032(19) C029 0.054(2) 0.050(2) 0.057(2) -0.0076(17) 0.0313(19) -0.0041(17) C02A 0.044(2) 0.073(3) 0.051(2) -0.0196(19) 0.0281(18) -0.0138(19) C02B 0.062(2) 0.058(2) 0.054(2) -0.0007(18) 0.034(2) 0.0078(19) C02C 0.063(3) 0.062(3) 0.057(2) 0.008(2) 0.032(2) 0.013(2) C02D 0.051(2) 0.055(2) 0.061(2) 0.0029(19) 0.020(2) -0.0092(18) O1 0.069(2) 0.104(3) 0.069(2) 0.0036(19) 0.0387(18) 0.0147(19) C02F 0.058(2) 0.077(3) 0.053(2) -0.017(2) 0.033(2) -0.010(2) C02G 0.057(2) 0.055(2) 0.067(3) -0.0094(19) 0.042(2) -0.0102(18) C02H 0.060(2) 0.052(2) 0.057(2) -0.0012(18) 0.025(2) -0.0121(19) C02I 0.053(2) 0.050(2) 0.051(2) -0.0008(17) 0.0280(18) -0.0077(17) C02J 0.055(2) 0.051(2) 0.057(2) -0.0039(18) 0.026(2) -0.0057(18) C02K 0.057(3) 0.082(3) 0.061(2) -0.018(2) 0.036(2) -0.018(2) C02L 0.055(2) 0.073(3) 0.048(2) -0.0053(19) 0.0308(19) 0.002(2) C02M 0.050(2) 0.045(2) 0.062(2) -0.0081(18) 0.024(2) -0.0080(17) C02N 0.052(2) 0.062(2) 0.053(2) 0.0013(18) 0.0303(19) -0.0050(18) C02O 0.061(3) 0.073(3) 0.047(2) 0.011(2) 0.025(2) 0.014(2) C02P 0.071(3) 0.051(2) 0.054(2) -0.0027(18) 0.024(2) -0.005(2) C02Q 0.064(3) 0.078(3) 0.047(2) -0.002(2) 0.028(2) -0.005(2) C02R 0.054(2) 0.058(2) 0.048(2) -0.0068(17) 0.0249(18) -0.0044(18) C02S 0.055(2) 0.063(2) 0.045(2) 0.0049(18) 0.0241(18) 0.0006(19) C02T 0.055(2) 0.077(3) 0.061(2) -0.011(2) 0.033(2) 0.004(2) C02U 0.056(2) 0.057(2) 0.053(2) -0.0104(18) 0.0247(19) -0.0097(19) C02V 0.059(2) 0.050(2) 0.070(3) -0.0079(19) 0.040(2) 0.0002(18) C02W 0.078(3) 0.054(2) 0.054(2) 0.0070(19) 0.034(2) 0.001(2) C02X 0.059(2) 0.066(3) 0.045(2) 0.0033(18) 0.0237(19) -0.003(2) C02Y 0.051(2) 0.047(2) 0.075(3) -0.0117(19) 0.036(2) -0.0121(17) C02Z 0.050(2) 0.088(3) 0.052(2) -0.004(2) 0.030(2) -0.002(2) C030 0.052(2) 0.064(3) 0.064(3) 0.000(2) 0.028(2) -0.015(2) C031 0.048(2) 0.059(2) 0.070(3) 0.012(2) 0.028(2) -0.0080(19) C032 0.072(3) 0.042(2) 0.107(4) -0.009(2) 0.058(3) -0.003(2) C033 0.104(4) 0.048(2) 0.052(2) -0.0061(18) 0.042(3) 0.007(2) C034 0.056(2) 0.047(2) 0.062(2) -0.0009(18) 0.034(2) 0.0003(17) C035 0.085(3) 0.055(2) 0.068(3) -0.023(2) 0.054(3) -0.018(2) C036 0.047(2) 0.079(3) 0.053(2) -0.018(2) 0.0255(19) -0.005(2) C037 0.071(3) 0.075(3) 0.070(3) -0.005(2) 0.046(3) 0.014(2) C23 0.107(4) 0.047(2) 0.064(3) -0.005(2) 0.047(3) -0.007(2) C039 0.065(3) 0.063(3) 0.060(2) -0.013(2) 0.037(2) 0.007(2) C03A 0.057(2) 0.068(3) 0.055(2) -0.024(2) 0.030(2) -0.012(2) C03B 0.059(2) 0.050(2) 0.065(2) -0.0127(19) 0.034(2) -0.0128(18) C03D 0.055(2) 0.054(2) 0.059(2) 0.0017(19) 0.017(2) -0.0120(19) C03E 0.055(2) 0.080(3) 0.057(2) -0.009(2) 0.034(2) -0.019(2) C03F 0.084(3) 0.049(2) 0.064(3) -0.001(2) 0.039(2) -0.006(2) C03G 0.063(3) 0.066(3) 0.056(2) -0.002(2) 0.036(2) -0.020(2) C03H 0.049(2) 0.056(2) 0.081(3) 0.010(2) 0.025(2) -0.0120(19) C03I 0.062(3) 0.074(3) 0.049(2) -0.009(2) 0.032(2) -0.004(2) C03J 0.062(3) 0.099(4) 0.059(2) -0.012(2) 0.043(2) -0.014(3) C03K 0.058(3) 0.046(2) 0.100(4) -0.016(2) 0.046(3) -0.0097(19) C03L 0.045(2) 0.092(3) 0.046(2) -0.003(2) 0.0225(19) 0.010(2) C03M 0.064(3) 0.057(2) 0.066(3) -0.004(2) 0.035(2) -0.005(2) C03N 0.086(3) 0.044(2) 0.103(4) 0.002(2) 0.064(3) 0.002(2) C03O 0.044(2) 0.107(4) 0.053(2) -0.012(2) 0.022(2) -0.005(2) C03P 0.077(3) 0.051(2) 0.077(3) -0.017(2) 0.058(3) -0.009(2) C03Q 0.067(3) 0.082(3) 0.075(3) 0.021(2) 0.047(3) 0.025(2) C03R 0.068(3) 0.050(2) 0.063(3) -0.0060(19) 0.032(2) -0.0077(19) C03S 0.069(3) 0.052(2) 0.072(3) -0.005(2) 0.038(2) 0.007(2) C03T 0.079(3) 0.048(2) 0.061(3) -0.004(2) 0.020(2) -0.011(2) C03U 0.062(3) 0.109(4) 0.054(3) 0.006(3) 0.022(2) 0.010(3) C03V 0.146(5) 0.045(2) 0.066(3) -0.012(2) 0.057(3) -0.008(3) C03W 0.057(2) 0.069(3) 0.058(2) -0.003(2) 0.032(2) -0.004(2) C1 0.077(3) 0.056(3) 0.093(4) -0.012(2) 0.033(3) -0.027(2) C03Y 0.106(4) 0.046(2) 0.115(4) -0.019(2) 0.085(4) -0.008(2) N03Z 0.099(4) 0.092(3) 0.131(4) 0.002(3) 0.081(4) 0.021(3) C040 0.054(3) 0.106(4) 0.076(3) -0.007(3) 0.042(2) -0.012(3) C041 0.079(3) 0.073(3) 0.090(3) -0.008(3) 0.053(3) 0.018(3) C042 0.051(2) 0.082(3) 0.076(3) 0.028(3) 0.034(2) 0.003(2) C043 0.068(3) 0.064(3) 0.056(2) -0.020(2) 0.041(2) -0.022(2) C044 0.087(4) 0.050(3) 0.076(3) -0.007(2) 0.011(3) -0.006(2) C045 0.121(5) 0.045(2) 0.136(5) -0.002(3) 0.097(4) 0.001(3) C046 0.057(3) 0.103(4) 0.088(4) -0.018(3) 0.048(3) -0.009(3) C047 0.090(4) 0.096(4) 0.045(2) 0.002(2) 0.029(2) 0.004(3) C048 0.057(3) 0.136(5) 0.050(3) 0.000(3) 0.009(2) -0.001(3) C049 0.076(3) 0.050(3) 0.121(5) -0.007(3) 0.057(3) -0.008(2) C04A 0.065(3) 0.077(3) 0.085(3) 0.012(3) 0.046(3) 0.019(2) C04B 0.080(3) 0.055(3) 0.084(3) 0.005(2) 0.040(3) 0.016(2) C04C 0.111(4) 0.052(3) 0.081(3) 0.008(2) 0.047(3) -0.013(3) C04D 0.108(5) 0.079(4) 0.130(5) -0.012(3) 0.085(4) 0.021(3) C04E 0.081(4) 0.093(4) 0.104(4) -0.015(3) 0.062(3) 0.016(3) C04F 0.059(3) 0.107(4) 0.056(2) 0.016(3) 0.037(2) -0.005(3) C04G 0.074(3) 0.069(3) 0.069(3) 0.013(2) 0.031(3) 0.019(2) C04H 0.071(3) 0.080(3) 0.062(3) -0.022(2) 0.042(2) -0.023(2) C04I 0.052(3) 0.113(4) 0.061(3) -0.018(3) 0.028(2) -0.024(3) C04J 0.096(4) 0.069(3) 0.091(4) -0.028(3) 0.055(3) -0.039(3) C04K 0.056(3) 0.066(3) 0.115(4) 0.016(3) 0.038(3) -0.012(2) C04L 0.052(3) 0.125(5) 0.054(3) -0.010(3) 0.016(2) -0.012(3) C04M 0.108(4) 0.068(3) 0.082(3) -0.033(3) 0.062(3) -0.024(3) C04N 0.116(4) 0.052(3) 0.112(4) -0.015(3) 0.084(4) -0.007(3) C04O 0.112(5) 0.093(4) 0.092(4) -0.051(4) 0.059(4) -0.036(4) C04P 0.101(5) 0.119(5) 0.104(5) 0.015(4) 0.061(4) 0.049(4) C04Q 0.090(4) 0.123(5) 0.066(3) -0.042(3) 0.043(3) -0.053(4) C04R 0.060(3) 0.095(4) 0.111(4) 0.037(4) 0.052(3) 0.003(3) C04S 0.108(5) 0.062(3) 0.105(5) 0.013(3) 0.038(4) 0.032(3) C04T 0.076(3) 0.084(4) 0.093(4) -0.048(3) 0.063(3) -0.028(3) C04U 0.068(3) 0.066(3) 0.129(5) 0.026(3) 0.051(3) -0.005(3) C04V 0.092(4) 0.083(3) 0.070(3) -0.024(3) 0.046(3) -0.033(3) C04W 0.180(8) 0.045(3) 0.191(8) 0.000(4) 0.148(7) 0.012(4) C19 0.286(13) 0.049(3) 0.101(5) -0.025(3) 0.115(7) -0.039(5) C04Y 0.075(4) 0.113(5) 0.139(6) -0.006(4) 0.078(4) -0.004(3) C04Z 0.089(4) 0.154(7) 0.050(3) 0.009(4) 0.005(3) -0.006(5) C050 0.087(4) 0.094(5) 0.160(7) 0.032(4) 0.069(5) -0.018(4) C051 0.070(4) 0.140(6) 0.126(5) -0.005(4) 0.069(4) -0.022(4) C053 0.077(4) 0.117(5) 0.156(6) -0.037(5) 0.085(4) -0.008(3) C054 0.059(3) 0.115(5) 0.075(3) -0.021(3) 0.026(3) 0.002(3) C055 0.077(4) 0.111(5) 0.077(4) -0.012(3) 0.032(3) 0.009(3) C056 0.078(4) 0.143(6) 0.136(6) -0.038(5) 0.079(4) -0.023(4) C057 0.118(5) 0.092(4) 0.078(4) -0.038(3) 0.056(4) -0.046(4) C058 0.052(3) 0.140(6) 0.116(5) -0.017(4) 0.044(3) -0.006(3) C059 0.054(3) 0.171(7) 0.100(5) 0.004(5) 0.039(3) -0.022(4) C05A 0.114(5) 0.128(5) 0.043(2) 0.011(3) 0.024(3) 0.031(4) C22 0.133(7) 0.062(4) 0.182(8) -0.030(5) -0.008(6) 0.012(4) C20 0.153(8) 0.070(4) 0.190(10) -0.024(5) 0.061(7) -0.049(5) C05D 0.106(5) 0.113(5) 0.054(3) -0.016(3) 0.013(3) -0.016(4) C05E 0.105(5) 0.114(5) 0.116(5) 0.042(4) 0.065(4) -0.013(4) C05F 0.133(6) 0.133(6) 0.057(3) 0.007(3) 0.055(4) 0.017(5) C05G 0.140(7) 0.070(4) 0.168(8) 0.017(4) 0.096(6) 0.033(4) C05H 0.110(5) 0.118(5) 0.086(4) 0.033(4) 0.050(4) 0.000(4) C05I 0.103(5) 0.129(6) 0.233(11) 0.055(7) 0.106(7) -0.024(5) C13 0.163(8) 0.153(8) 0.145(7) -0.106(7) 0.096(7) -0.065(6) C3 0.068(4) 0.121(5) 0.180(7) -0.093(5) 0.054(4) -0.033(3) C05L 0.064(3) 0.095(4) 0.089(4) 0.000(3) 0.034(3) 0.008(3) C05M 0.229(10) 0.091(5) 0.132(6) -0.004(4) 0.126(7) -0.056(6) C05N 0.075(4) 0.099(5) 0.188(9) 0.010(5) 0.058(5) -0.035(4) C05O 0.153(8) 0.153(8) 0.118(6) -0.094(6) 0.073(6) -0.073(6) C05Q 0.148(7) 0.066(4) 0.139(7) 0.025(4) 0.052(6) 0.004(4) C05R 0.087(4) 0.151(7) 0.072(4) -0.034(4) 0.034(3) -0.015(4) C05S 0.104(5) 0.131(7) 0.152(7) 0.067(6) 0.039(5) -0.029(5) C05T 0.085(4) 0.158(7) 0.074(4) -0.033(4) 0.028(3) 0.011(4) C8 0.097(7) 0.036(4) 0.144(10) -0.020(5) 0.072(7) -0.009(4) C05V 0.200(11) 0.081(5) 0.201(11) 0.047(6) 0.102(9) 0.062(6) C21 0.231(11) 0.063(4) 0.117(6) -0.030(4) 0.084(7) -0.007(5) C05X 0.106(6) 0.087(5) 0.280(13) 0.058(6) 0.105(7) -0.010(4) C05Y 0.109(5) 0.117(5) 0.096(4) -0.025(4) 0.069(4) 0.003(4) C26 0.230(10) 0.072(4) 0.260(11) 0.027(5) 0.198(9) 0.048(5) N060 0.134(6) 0.199(8) 0.104(5) -0.059(5) 0.050(4) -0.046(6) C061 0.153(7) 0.095(5) 0.113(5) -0.034(4) 0.083(5) -0.003(5) C062 0.171(8) 0.066(4) 0.107(5) -0.003(3) 0.061(5) -0.043(4) C063 0.202(9) 0.077(4) 0.222(10) -0.066(5) 0.175(9) -0.043(5) C064 0.082(4) 0.129(6) 0.090(4) -0.012(4) 0.044(4) -0.010(4) C25 0.227(10) 0.059(4) 0.263(11) -0.007(5) 0.181(9) 0.004(5) C066 0.176(8) 0.065(4) 0.298(13) -0.064(6) 0.186(10) -0.035(4) C2 0.187(8) 0.080(4) 0.124(6) -0.005(4) 0.062(6) -0.041(5) C17 0.220(10) 0.147(7) 0.122(6) -0.064(6) 0.076(7) -0.122(7) C9 0.145(9) 0.081(5) 0.169(10) -0.020(6) 0.105(8) -0.034(6) C06A 0.260(13) 0.197(10) 0.139(7) -0.112(8) 0.140(9) -0.166(10) C06B 0.102(6) 0.091(5) 0.229(11) -0.006(6) 0.057(7) 0.047(4) C4 0.114(5) 0.078(4) 0.238(8) -0.056(5) 0.116(6) -0.036(4) C5 0.203(18) 0.040(5) 0.130(10) -0.014(5) 0.091(11) -0.011(7) C18 0.233(11) 0.158(8) 0.156(8) -0.093(6) 0.134(8) -0.092(8) C06F 0.177(9) 0.069(4) 0.146(7) -0.010(4) 0.041(6) 0.058(5) C10 0.070(8) 0.144(12) 0.053(5) -0.017(6) 0.021(5) 0.031(8) C15 0.132(13) 0.048(6) 0.075(8) -0.033(5) 0.055(8) -0.025(7) C11 0.147(8) 0.208(10) 0.171(8) -0.131(8) 0.090(7) -0.085(7) C06J 0.104(9) 0.214(18) 0.051(5) 0.017(7) 0.005(6) -0.046(10) C06K 0.062(5) 0.098(7) 0.061(5) -0.023(4) 0.004(4) 0.022(5) C06L 0.206(10) 0.111(6) 0.169(8) -0.078(6) 0.134(8) -0.095(6) C7 0.065(7) 0.045(5) 0.125(12) -0.005(6) 0.037(6) -0.018(4) C06O 0.136(6) 0.131(6) 0.123(6) 0.016(5) 0.094(5) 0.037(5) C24 0.103(5) 0.143(6) 0.175(6) -0.071(5) 0.091(5) -0.068(4) C27 0.200(13) 0.150(10) 0.282(18) 0.005(10) 0.127(13) 0.086(9) C12 0.278(13) 0.140(7) 0.180(9) -0.092(7) 0.150(9) -0.116(8) C6 0.174(13) 0.163(12) 0.153(13) -0.053(10) 0.070(10) -0.089(10) C14 0.124(8) 0.179(10) 0.385(17) -0.070(11) 0.099(10) -0.080(8) C16 0.220(13) 0.207(12) 0.173(11) -0.030(9) 0.024(9) -0.084(10) C28 0.126(16) 0.076(11) 0.086(11) 0.006(9) 0.025(11) 0.024(11) C29 0.100(12) 0.108(12) 0.051(8) -0.001(7) 0.036(8) -0.014(9) C30 0.120(16) 0.093(10) 0.065(8) -0.014(6) 0.047(8) -0.018(8) C31 0.15(2) 0.086(12) 0.109(13) -0.026(10) 0.061(13) -0.036(12) C32 0.104(14) 0.065(10) 0.073(10) -0.017(7) 0.033(9) -0.028(9) C33 0.202(16) 0.089(9) 0.149(14) -0.056(9) 0.084(12) -0.013(10) C34 0.138(13) 0.098(10) 0.193(18) 0.026(10) 0.098(12) -0.029(8) C37 0.076(13) 0.033(9) 0.088(15) 0.016(9) 0.035(11) 0.000(8) C36 0.171(19) 0.087(12) 0.158(17) -0.022(12) 0.064(13) -0.007(12) Ti2A 0.0408(13) 0.0517(19) 0.064(4) 0.002(3) 0.0244(17) -0.0073(11) Ti3A 0.044(3) 0.080(4) 0.076(6) -0.032(4) 0.030(4) -0.014(2) C35 0.067(3) 0.054(2) 0.058(2) -0.001(2) 0.017(2) -0.016(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti8 Ti7 3.2213(10) . ? Ti8 O29 2.093(3) 2_656 ? Ti8 O30 2.111(2) 2_656 ? Ti8 O8 1.837(3) . ? Ti8 O7 1.873(2) . ? Ti8 O6 2.110(3) . ? Ti8 O5 1.801(3) . ? Ti4 Ti3 3.179(3) . ? Ti4 O19 2.132(2) . ? Ti4 O18 2.108(3) . ? Ti4 O20 1.841(3) . ? Ti4 O22 1.859(3) . ? Ti4 O00S 1.805(3) . ? Ti4 O21 2.086(3) . ? Ti4 Ti3A 3.166(14) . ? Ti1 Ti2 3.254(5) . ? Ti1 O28 2.127(2) . ? Ti1 O33 1.839(3) . ? Ti1 O25 1.858(3) . ? Ti1 O31 2.114(2) . ? Ti1 O26 2.108(3) . ? Ti1 O32 1.790(2) . ? Ti1 Ti2A 3.050(8) . ? Ti5 Ti6 3.1340(10) . ? Ti5 O16 2.112(3) . ? Ti5 O17 2.107(2) . ? Ti5 O13 2.086(3) . ? Ti5 O11 1.787(3) . ? Ti5 O10 1.873(3) . ? Ti5 O12 1.827(3) . ? Ti7 Ti6 3.0461(10) . ? Ti7 O7 2.117(3) . ? Ti7 O10 1.953(2) . ? Ti7 O6 2.006(3) . ? Ti7 O9 1.834(3) . ? Ti7 O4 1.766(3) . ? Ti7 O2 2.190(4) . ? Ti3 Ti2 3.099(5) . ? Ti3 Cl09 2.624(6) . ? Ti3 O22 2.109(4) . ? Ti3 O25 1.961(5) . ? Ti3 O21 1.991(5) . ? Ti3 O24 1.893(6) . ? Ti3 O23 1.767(4) . ? Ti6 O13 2.004(3) . ? Ti6 O7 1.893(2) . ? Ti6 O10 2.018(3) . ? Ti6 O14 1.720(4) . ? Ti6 O15 2.122(4) . ? Ti6 O1 1.910(4) . ? Ti2 Cl09 2.584(6) . ? Ti2 O22 1.995(4) . ? Ti2 O25 2.201(6) . ? Ti2 O26 1.998(4) . ? Ti2 O27 1.866(6) . ? Ti2 O017 1.724(8) . ? Cl09 Ti2A 2.915(19) . ? Cl09 Ti3A 2.92(3) . ? O19 C014 1.245(4) . ? O18 C019 1.242(4) . ? O29 Ti8 2.093(3) 2_656 ? O29 C015 1.258(4) . ? O30 Ti8 2.112(2) 2_656 ? O30 C016 1.258(4) . ? O20 C01B 1.364(4) . ? O16 C014 1.251(4) . ? O17 C019 1.255(5) . ? O8 C01Z 1.362(5) . ? O28 C015 1.239(4) . ? O33 C01A 1.358(5) . ? O13 C01F 1.376(5) . ? O22 Ti2A 1.868(7) . ? O22 Ti3A 2.065(15) . ? O25 Ti2A 1.930(12) . ? O25 Ti3A 1.890(14) . ? O31 C016 1.251(4) . ? O11 C02A 1.356(5) . ? O12 C02I 1.361(5) . ? O00S C023 1.362(5) . ? O26 C02M 1.391(5) . ? O26 Ti2A 2.050(10) . ? O32 C01O 1.357(5) . ? O6 C043 1.385(5) . ? O21 C031 1.379(5) . ? O21 Ti3A 2.072(15) . ? O5 C03L 1.368(5) . ? O9 C02V 1.382(5) . ? O24 C02U 1.385(5) . ? O24 Ti3A 1.60(3) . ? O4 C24 1.397(7) . ? O27 C03G 1.417(5) . ? O27 Ti2A 1.598(12) . ? O23 C05E 1.424(7) . ? O23 Ti3A 1.97(3) . ? O14 C03A 1.347(5) . ? C014 C019 1.537(5) . ? C015 C016 1.531(5) . ? O017 C05Y 1.416(7) . ? O017 Ti2A 2.18(2) . ? O2 C04T 1.176(7) . ? C01A C01S 1.395(6) . ? C01A C01Y 1.410(6) . ? C01B C01H 1.410(5) . ? C01B C01J 1.385(6) . ? C01C C01F 1.394(6) . ? C01C C01Q 1.518(6) . ? C01C C039 1.410(6) . ? C01D C01V 1.500(6) . ? C01D C023 1.399(6) . ? C01D C036 1.409(6) . ? O15 C05L 1.244(7) . ? C01F C02L 1.408(6) . ? C01G C021 1.411(6) . ? C01G C02A 1.390(7) . ? C01G C02F 1.513(7) . ? C01H C01V 1.518(6) . ? C01H C02B 1.393(6) . ? C01I C01Q 1.517(6) . ? C01I C033 1.376(6) . ? C01I C03A 1.397(6) . ? C01J C01R 1.384(6) . ? C01J C01X 1.532(6) . ? C01K C029 1.507(6) . ? C01K C23 1.382(6) . ? C01K C03A 1.374(6) . ? C01L C01X 1.509(6) . ? C01L C028 1.395(6) . ? C01L C03G 1.397(7) . ? C01M H01A 0.9900 . ? C01M H01B 0.9900 . ? C01M C01N 1.520(6) . ? C01M C01T 1.528(6) . ? C01N C02V 1.406(6) . ? C01N C03N 1.386(6) . ? C01O C01U 1.381(6) . ? C01O C02N 1.396(6) . ? C01P C02A 1.395(6) . ? C01P C02K 1.399(6) . ? C01P C03E 1.515(7) . ? C01Q H01C 0.9900 . ? C01Q H01D 0.9900 . ? C01R H01R 0.9500 . ? C01R C022 1.396(6) . ? C01S C02R 1.538(6) . ? C01S C03R 1.371(6) . ? C01T C02I 1.404(6) . ? C01T C02J 1.377(6) . ? C01U C02S 1.507(6) . ? C01U C02X 1.408(6) . ? C01V H01E 0.9900 . ? C01V H01F 0.9900 . ? C01W C021 1.384(7) . ? C01W C02K 1.387(7) . ? C01W C040 1.561(6) . ? C01X H01G 0.9900 . ? C01X H01H 0.9900 . ? C01Y C02S 1.519(6) . ? C01Y C02W 1.393(6) . ? C01Z C02C 1.400(6) . ? C01Z C034 1.405(6) . ? C020 C02P 1.383(6) . ? C020 C02R 1.496(6) . ? C020 C02U 1.413(6) . ? C021 H021 0.9500 . ? C022 C02B 1.387(7) . ? C022 C04N 1.535(6) . ? C023 C02Z 1.387(7) . ? C024 C036 1.416(7) . ? C024 C03J 1.388(8) . ? C024 C046 1.544(6) . ? C025 C02V 1.402(6) . ? C025 C03P 1.520(7) . ? C025 C03Y 1.364(6) . ? C026 C02O 1.500(7) . ? C026 C03L 1.392(7) . ? C026 C03U 1.404(7) . ? C027 C02I 1.408(6) . ? C027 C030 1.403(6) . ? C027 C03E 1.523(6) . ? C028 H028 0.9500 . ? C028 C032 1.392(7) . ? C029 H02A 0.9900 . ? C029 H02B 0.9900 . ? C029 C034 1.498(6) . ? C02B H02C 0.9500 . ? C02C C02O 1.527(6) . ? C02C C04G 1.399(7) . ? C02D C02J 1.393(6) . ? C02D C030 1.386(7) . ? C02D C1 1.543(6) . ? O1 C04T 1.258(6) . ? C02F H02F 0.90(6) . ? C02F C02L 1.530(6) . ? C02G C02Y 1.516(6) . ? C02G C03G 1.401(6) . ? C02G C03K 1.382(6) . ? C02H C02U 1.395(6) . ? C02H C03D 1.500(7) . ? C02H C35 1.386(6) . ? C02J H02J 0.9500 . ? C02K H02K 0.9500 . ? C02L C02T 1.391(6) . ? C02M C03B 1.394(6) . ? C02M C03M 1.404(6) . ? C02N C03I 1.366(6) . ? C02N C03W 1.536(6) . ? C02O H02D 0.9900 . ? C02O H02E 0.9900 . ? C02P H02P 0.9500 . ? C02P C03T 1.409(7) . ? C02Q C02X 1.399(7) . ? C02Q C03I 1.399(7) . ? C02Q C047 1.553(6) . ? C02R H02G 0.9900 . ? C02R H02H 0.9900 . ? C02S H02I 0.9900 . ? C02S H02L 0.9900 . ? C02T H02T 0.9500 . ? C02T C037 1.394(7) . ? C02W H02W 0.9500 . ? C02W C03F 1.402(7) . ? C02X H02X 0.9500 . ? C02Y H02M 0.9900 . ? C02Y H02N 0.9900 . ? C02Y C03B 1.494(6) . ? C02Z C03J 1.412(6) . ? C02Z C04F 1.527(7) . ? C030 H030 0.9500 . ? C031 C03H 1.410(7) . ? C031 C042 1.412(7) . ? C032 C03K 1.380(7) . ? C032 C049 1.526(6) . ? C033 H033 0.9500 . ? C033 C03V 1.383(8) . ? C034 C03S 1.391(6) . ? C035 C03P 1.492(7) . ? C035 C043 1.420(7) . ? C035 C04M 1.402(6) . ? C036 H036 0.9500 . ? C037 C039 1.381(7) . ? C037 C041 1.544(6) . ? C23 H23 0.9500 . ? C23 C03V 1.387(7) . ? C039 H039 0.9500 . ? C03B C04J 1.414(6) . ? C03D H03A 0.9900 . ? C03D H03B 0.9900 . ? C03D C03H 1.511(7) . ? C03E H03C 0.9900 . ? C03E H03D 0.9900 . ? C03F C03R 1.388(7) . ? C03F C04C 1.543(6) . ? C03H C04K 1.397(6) . ? C03I H03I 0.9500 . ? C03J H03J 0.9500 . ? C03K H03K 0.9500 . ? C03L C03O 1.391(7) . ? C03M C03W 1.504(6) . ? C03M C04V 1.395(7) . ? C03N H03N 0.9500 . ? C03N C045 1.378(8) . ? C03O C04I 1.519(8) . ? C03O C04L 1.386(7) . ? C03P H03E 0.9900 . ? C03P H03F 0.9900 . ? C03Q H03L 0.9800 . ? C03Q H03M 0.9800 . ? C03Q H03O 0.9800 . ? C03Q C04A 1.444(6) . ? C03R H03R 0.9500 . ? C03S H03S 0.9500 . ? C03S C04B 1.402(7) . ? C03T C044 1.533(7) . ? C03T C35 1.376(7) . ? C03U H03U 0.9500 . ? C03U C048 1.398(9) . ? C03V C19 1.555(8) . ? C03W H03G 0.9900 . ? C03W H03H 0.9900 . ? C1 C3 1.455(9) . ? C1 C2 1.614(11) . ? C1 C4 1.398(9) . ? C03Y H03Y 0.9500 . ? C03Y C045 1.419(8) . ? N03Z C04A 1.150(6) . ? C040 C051 1.511(9) . ? C040 C056 1.531(9) . ? C040 C059 1.526(9) . ? C041 C04D 1.537(9) . ? C041 C04E 1.514(8) . ? C041 C04P 1.562(9) . ? C042 C04F 1.514(8) . ? C042 C04R 1.397(7) . ? C043 C04H 1.371(7) . ? C044 C22 1.508(10) . ? C044 C20 1.514(12) . ? C044 C21 1.525(10) . ? C045 C04W 1.525(7) . ? C046 C04Y 1.516(9) . ? C046 C053 1.549(8) . ? C046 C058 1.526(9) . ? C047 C05A 1.534(9) . ? C047 C05D 1.495(9) . ? C047 C05F 1.542(9) . ? C048 C04L 1.386(9) . ? C048 C04Z 1.552(8) . ? C049 C8 1.502(10) . ? C049 C9 1.490(13) . ? C049 C7 1.538(13) . ? C049 C34 1.542(19) . ? C049 C37 1.55(2) . ? C049 C36 1.65(3) . ? C04B C04G 1.379(8) . ? C04B C04S 1.542(7) . ? C04C C05M 1.524(10) . ? C04C C05Q 1.560(10) . ? C04C C062 1.534(9) . ? C04D H04A 0.9800 . ? C04D H04B 0.9800 . ? C04D H04C 0.9800 . ? C04E H04D 0.9800 . ? C04E H04E 0.9800 . ? C04E H04F 0.9800 . ? C04F H04G 0.9900 . ? C04F H04H 0.9900 . ? C04G H04I 0.9500 . ? C04H C04I 1.519(8) . ? C04H C04Q 1.413(7) . ? C04I H04J 0.9900 . ? C04I H04K 0.9900 . ? C04J H04L 0.9500 . ? C04J C057 1.379(8) . ? C04K H04M 0.9500 . ? C04K C04U 1.412(9) . ? C04L H04N 0.9500 . ? C04M H04O 0.9500 . ? C04M C04O 1.372(9) . ? C04N C05G 1.649(10) . ? C04N C063 1.440(9) . ? C04N C066 1.473(9) . ? C04O C04Q 1.392(10) . ? C04O C05O 1.540(8) . ? C04P H04P 0.9800 . ? C04P H04Q 0.9800 . ? C04P H04R 0.9800 . ? C04Q H04S 0.9500 . ? C04R H04T 0.9500 . ? C04R C04U 1.354(10) . ? C04S C05V 1.515(13) . ? C04S C06B 1.541(11) . ? C04S C06F 1.497(11) . ? C04T C055 1.603(9) . ? C04U C050 1.552(8) . ? C04V H04V 0.9500 . ? C04V C057 1.396(8) . ? C04W C26 1.420(10) . ? C04W C25 1.389(11) . ? C04W C27 1.678(17) . ? C19 C5 1.466(17) . ? C19 C15 1.465(14) . ? C19 C6 1.71(2) . ? C19 C31 1.43(3) . ? C19 C32 1.56(2) . ? C19 C33 1.64(2) . ? C04Y H04U 0.9800 . ? C04Y H04W 0.9800 . ? C04Y H04X 0.9800 . ? C04Z C10 1.404(13) . ? C04Z C06J 1.597(18) . ? C04Z C06K 1.593(13) . ? C04Z C28 1.20(2) . ? C04Z C29 1.78(2) . ? C04Z C30 1.686(18) . ? C050 C05I 1.532(12) . ? C050 C05N 1.563(12) . ? C050 C05X 1.545(11) . ? C051 H05A 0.9800 . ? C051 H05B 0.9800 . ? C051 H05C 0.9800 . ? C053 H05D 0.9800 . ? C053 H05E 0.9800 . ? C053 H05F 0.9800 . ? C054 H05G 0.9800 . ? C054 H05H 0.9800 . ? C054 H05I 0.9800 . ? C054 C05L 1.348(7) . ? C055 H05J 0.9800 . ? C055 H05K 0.9800 . ? C055 H05L 0.9800 . ? C056 H05M 0.9800 . ? C056 H05N 0.9800 . ? C056 H05O 0.9800 . ? C057 C06A 1.535(8) . ? C058 H05P 0.9800 . ? C058 H05Q 0.9800 . ? C058 H05R 0.9800 . ? C059 H05S 0.9800 . ? C059 H05T 0.9800 . ? C059 H05U 0.9800 . ? C05A H05V 0.9800 . ? C05A H05W 0.9800 . ? C05A H05X 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C05D H05Y 0.9800 . ? C05D H 0.9800 . ? C05D HA 0.9800 . ? C05E H05Z 1.0000 . ? C05E C05H 1.480(10) . ? C05E C05S 1.501(12) . ? C05F H05 0.9800 . ? C05F HB 0.9800 . ? C05F HC 0.9800 . ? C05G H1 0.9800 . ? C05G HD 0.9800 . ? C05G HE 0.9800 . ? C05H H2 0.9800 . ? C05H HF 0.9800 . ? C05H HG 0.9800 . ? C05I H3 0.9800 . ? C05I HH 0.9800 . ? C05I HI 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C13 C05O 1.489(12) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C05L C064 1.482(9) . ? C05M H4 0.9800 . ? C05M HJ 0.9800 . ? C05M HK 0.9800 . ? C05N H5 0.9800 . ? C05N HL 0.9800 . ? C05N HM 0.9800 . ? C05O C11 1.449(15) . ? C05O C12 1.630(15) . ? C05Q H6 0.9800 . ? C05Q HN 0.9800 . ? C05Q HO 0.9800 . ? C05R C05T 1.402(9) . ? C05R N060 1.175(9) . ? C05S H7 0.9800 . ? C05S HP 0.9800 . ? C05S HQ 0.9800 . ? C05T H11 0.9800 . ? C05T HR 0.9800 . ? C05T HS 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C05V H8 0.9800 . ? C05V HT 0.9800 . ? C05V HU 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C05X H9 0.9800 . ? C05X HV 0.9800 . ? C05X HW 0.9800 . ? C05Y H10 1.0000 . ? C05Y C061 1.510(10) . ? C05Y C06O 1.516(10) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C061 H06A 0.9800 . ? C061 H06B 0.9800 . ? C061 H06C 0.9800 . ? C062 H06D 0.9800 . ? C062 H06E 0.9800 . ? C062 H06F 0.9800 . ? C063 H06G 0.9800 . ? C063 H06H 0.9800 . ? C063 H06I 0.9800 . ? C064 H06J 0.9800 . ? C064 H06K 0.9800 . ? C064 H06L 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C066 H06M 0.9800 . ? C066 H06N 0.9800 . ? C066 H06O 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C17 C06A 1.478(12) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C06A C18 1.403(12) . ? C06A C16 1.901(19) . ? C06B H06P 0.9800 . ? C06B H06Q 0.9800 . ? C06B H06R 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C06F H06S 0.9800 . ? C06F H06T 0.9800 . ? C06F H06U 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C06J H06V 0.9800 . ? C06J H06W 0.9800 . ? C06J H06X 0.9800 . ? C06K H06Y 0.9800 . ? C06K HX 0.9800 . ? C06K HY 0.9800 . ? C06L H06Z 0.9800 . ? C06L HZ 0.9800 . ? C06L H12 0.9800 . ? C06L C24 1.472(11) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C06O H06 0.9800 . ? C06O H13 0.9800 . ? C06O H14 0.9800 . ? C24 C14 1.401(9) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? Ti2A Ti3A 2.946(16) . ? C35 H35 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O29 Ti8 Ti7 88.37(7) 2_656 . ? O29 Ti8 O30 77.23(9) 2_656 2_656 ? O29 Ti8 O6 92.27(11) 2_656 . ? O30 Ti8 Ti7 119.47(8) 2_656 . ? O8 Ti8 Ti7 142.20(8) . . ? O8 Ti8 O29 87.61(11) . 2_656 ? O8 Ti8 O30 96.15(11) . 2_656 ? O8 Ti8 O7 103.46(11) . . ? O8 Ti8 O6 179.56(11) . . ? O7 Ti8 Ti7 38.79(8) . . ? O7 Ti8 O29 87.34(10) . 2_656 ? O7 Ti8 O30 154.49(11) . 2_656 ? O7 Ti8 O6 76.12(10) . . ? O6 Ti8 Ti7 37.37(7) . . ? O6 Ti8 O30 84.23(10) . 2_656 ? O5 Ti8 Ti7 99.68(10) . . ? O5 Ti8 O29 165.87(11) . 2_656 ? O5 Ti8 O30 88.68(11) . 2_656 ? O5 Ti8 O8 92.91(13) . . ? O5 Ti8 O7 106.22(12) . . ? O5 Ti8 O6 87.31(13) . . ? O19 Ti4 Ti3 87.74(12) . . ? O19 Ti4 Ti3A 81.6(7) . . ? O18 Ti4 Ti3 118.25(11) . . ? O18 Ti4 O19 76.69(9) . . ? O18 Ti4 Ti3A 117.8(2) . . ? O20 Ti4 Ti3 143.73(11) . . ? O20 Ti4 O19 84.82(10) . . ? O20 Ti4 O18 94.41(11) . . ? O20 Ti4 O22 104.71(12) . . ? O20 Ti4 O21 176.32(11) . . ? O20 Ti4 Ti3A 140.6(5) . . ? O22 Ti4 Ti3 39.53(11) . . ? O22 Ti4 O19 88.47(10) . . ? O22 Ti4 O18 154.67(12) . . ? O22 Ti4 O21 77.08(11) . . ? O22 Ti4 Ti3A 38.5(3) . . ? O00S Ti4 Ti3 103.01(13) . . ? O00S Ti4 O19 164.20(11) . . ? O00S Ti4 O18 87.94(11) . . ? O00S Ti4 O20 92.83(12) . . ? O00S Ti4 O22 107.21(12) . . ? O00S Ti4 O21 89.68(13) . . ? O00S Ti4 Ti3A 109.4(7) . . ? O21 Ti4 Ti3 37.69(10) . . ? O21 Ti4 O19 92.04(11) . . ? O21 Ti4 O18 82.97(11) . . ? O21 Ti4 Ti3A 40.2(4) . . ? O28 Ti1 Ti2 86.28(14) . . ? O28 Ti1 Ti2A 78.3(5) . . ? O33 Ti1 Ti2 145.88(11) . . ? O33 Ti1 O28 85.09(11) . . ? O33 Ti1 O25 105.99(12) . . ? O33 Ti1 O31 93.16(11) . . ? O33 Ti1 O26 176.28(12) . . ? O33 Ti1 Ti2A 139.6(4) . . ? O25 Ti1 Ti2 40.47(10) . . ? O25 Ti1 O28 86.51(10) . . ? O25 Ti1 O31 153.34(11) . . ? O25 Ti1 O26 76.63(11) . . ? O25 Ti1 Ti2A 37.2(2) . . ? O31 Ti1 Ti2 116.75(9) . . ? O31 Ti1 O28 76.65(9) . . ? O31 Ti1 Ti2A 117.76(12) . . ? O26 Ti1 Ti2 36.39(10) . . ? O26 Ti1 O28 92.49(11) . . ? O26 Ti1 O31 83.52(10) . . ? O26 Ti1 Ti2A 42.1(4) . . ? O32 Ti1 Ti2 102.71(15) . . ? O32 Ti1 O28 167.06(11) . . ? O32 Ti1 O33 92.22(12) . . ? O32 Ti1 O25 106.38(12) . . ? O32 Ti1 O31 90.89(11) . . ? O32 Ti1 O26 89.52(12) . . ? O32 Ti1 Ti2A 111.3(5) . . ? O16 Ti5 Ti6 85.19(7) . . ? O17 Ti5 Ti6 119.12(8) . . ? O17 Ti5 O16 77.16(9) . . ? O13 Ti5 Ti6 39.04(7) . . ? O13 Ti5 O16 89.14(11) . . ? O13 Ti5 O17 82.44(10) . . ? O11 Ti5 Ti6 105.93(10) . . ? O11 Ti5 O16 163.74(11) . . ? O11 Ti5 O17 86.96(11) . . ? O11 Ti5 O13 92.26(13) . . ? O11 Ti5 O10 102.41(12) . . ? O11 Ti5 O12 93.02(13) . . ? O10 Ti5 Ti6 37.95(8) . . ? O10 Ti5 O16 93.65(11) . . ? O10 Ti5 O17 156.73(12) . . ? O10 Ti5 O13 76.02(11) . . ? O12 Ti5 Ti6 140.08(9) . . ? O12 Ti5 O16 85.33(12) . . ? O12 Ti5 O17 96.23(12) . . ? O12 Ti5 O13 174.47(12) . . ? O12 Ti5 O10 104.37(12) . . ? Ti6 Ti7 Ti8 70.43(2) . . ? O7 Ti7 Ti8 33.67(6) . . ? O7 Ti7 Ti6 37.89(6) . . ? O7 Ti7 O2 81.26(13) . . ? O10 Ti7 Ti8 109.06(9) . . ? O10 Ti7 Ti6 40.70(8) . . ? O10 Ti7 O7 75.39(10) . . ? O10 Ti7 O6 148.64(12) . . ? O10 Ti7 O2 86.80(13) . . ? O6 Ti7 Ti8 39.67(8) . . ? O6 Ti7 Ti6 108.69(8) . . ? O6 Ti7 O7 73.29(10) . . ? O6 Ti7 O2 86.94(13) . . ? O9 Ti7 Ti8 99.73(9) . . ? O9 Ti7 Ti6 113.04(9) . . ? O9 Ti7 O7 103.00(12) . . ? O9 Ti7 O10 94.32(12) . . ? O9 Ti7 O6 94.19(12) . . ? O9 Ti7 O2 175.74(15) . . ? O4 Ti7 Ti8 138.48(12) . . ? O4 Ti7 Ti6 136.90(11) . . ? O4 Ti7 O7 161.58(15) . . ? O4 Ti7 O10 108.35(13) . . ? O4 Ti7 O6 100.93(14) . . ? O4 Ti7 O9 94.78(15) . . ? O4 Ti7 O2 80.97(16) . . ? O2 Ti7 Ti8 83.76(11) . . ? O2 Ti7 Ti6 70.36(11) . . ? Ti2 Ti3 Ti4 71.54(9) . . ? Cl09 Ti3 Ti4 85.41(13) . . ? Cl09 Ti3 Ti2 52.89(17) . . ? O22 Ti3 Ti4 34.15(9) . . ? O22 Ti3 Ti2 39.60(11) . . ? O22 Ti3 Cl09 74.84(16) . . ? O25 Ti3 Ti4 110.00(14) . . ? O25 Ti3 Ti2 44.93(16) . . ? O25 Ti3 Cl09 78.52(17) . . ? O25 Ti3 O22 76.04(15) . . ? O25 Ti3 O21 149.84(19) . . ? O21 Ti3 Ti4 39.85(9) . . ? O21 Ti3 Ti2 108.22(19) . . ? O21 Ti3 Cl09 95.2(2) . . ? O21 Ti3 O22 73.85(15) . . ? O24 Ti3 Ti4 99.93(16) . . ? O24 Ti3 Ti2 121.6(3) . . ? O24 Ti3 Cl09 170.8(2) . . ? O24 Ti3 O22 105.4(2) . . ? O24 Ti3 O25 92.6(3) . . ? O24 Ti3 O21 93.6(2) . . ? O23 Ti3 Ti4 138.0(2) . . ? O23 Ti3 Ti2 131.8(3) . . ? O23 Ti3 Cl09 87.1(2) . . ? O23 Ti3 O22 160.2(4) . . ? O23 Ti3 O25 108.8(2) . . ? O23 Ti3 O21 100.2(2) . . ? O23 Ti3 O24 93.7(3) . . ? Ti7 Ti6 Ti5 72.42(2) . . ? O13 Ti6 Ti5 40.95(8) . . ? O13 Ti6 Ti7 107.93(8) . . ? O13 Ti6 O10 74.81(11) . . ? O13 Ti6 O15 98.43(13) . . ? O7 Ti6 Ti5 113.90(9) . . ? O7 Ti6 Ti7 43.38(8) . . ? O7 Ti6 O13 151.19(12) . . ? O7 Ti6 O10 79.10(11) . . ? O7 Ti6 O15 89.88(13) . . ? O7 Ti6 O1 88.62(14) . . ? O10 Ti6 Ti5 34.81(7) . . ? O10 Ti6 Ti7 39.14(7) . . ? O10 Ti6 O15 82.27(13) . . ? O14 Ti6 Ti5 129.82(14) . . ? O14 Ti6 Ti7 154.08(12) . . ? O14 Ti6 O13 97.80(13) . . ? O14 Ti6 O7 111.00(14) . . ? O14 Ti6 O10 155.2(2) . . ? O14 Ti6 O15 75.3(2) . . ? O14 Ti6 O1 98.9(2) . . ? O15 Ti6 Ti5 83.45(11) . . ? O15 Ti6 Ti7 97.46(11) . . ? O1 Ti6 Ti5 103.40(13) . . ? O1 Ti6 Ti7 86.13(13) . . ? O1 Ti6 O13 86.11(14) . . ? O1 Ti6 O10 104.15(16) . . ? O1 Ti6 O15 173.00(17) . . ? Ti3 Ti2 Ti1 70.55(13) . . ? Cl09 Ti2 Ti1 86.97(8) . . ? Cl09 Ti2 Ti3 54.08(11) . . ? O22 Ti2 Ti1 106.2(2) . . ? O22 Ti2 Ti3 42.36(11) . . ? O22 Ti2 Cl09 77.57(14) . . ? O22 Ti2 O25 73.28(19) . . ? O22 Ti2 O26 144.9(4) . . ? O25 Ti2 Ti1 33.22(10) . . ? O25 Ti2 Ti3 38.99(11) . . ? O25 Ti2 Cl09 75.54(10) . . ? O26 Ti2 Ti1 38.75(14) . . ? O26 Ti2 Ti3 106.39(18) . . ? O26 Ti2 Cl09 96.18(16) . . ? O26 Ti2 O25 71.76(19) . . ? O27 Ti2 Ti1 97.4(3) . . ? O27 Ti2 Ti3 119.9(3) . . ? O27 Ti2 Cl09 170.97(17) . . ? O27 Ti2 O22 93.6(3) . . ? O27 Ti2 O25 103.9(4) . . ? O27 Ti2 O26 92.1(3) . . ? O017 Ti2 Ti1 139.5(2) . . ? O017 Ti2 Ti3 133.5(3) . . ? O017 Ti2 Cl09 87.5(3) . . ? O017 Ti2 O22 111.7(3) . . ? O017 Ti2 O25 161.0(4) . . ? O017 Ti2 O26 102.3(3) . . ? O017 Ti2 O27 94.3(2) . . ? Ti2 Cl09 Ti3 73.03(16) . . ? Ti2A Cl09 Ti3A 60.7(6) . . ? C014 O19 Ti4 114.9(2) . . ? C019 O18 Ti4 115.8(2) . . ? C015 O29 Ti8 115.7(2) . 2_656 ? C016 O30 Ti8 115.2(2) . 2_656 ? C01B O20 Ti4 132.2(2) . . ? C014 O16 Ti5 115.2(2) . . ? C019 O17 Ti5 115.6(2) . . ? C01Z O8 Ti8 134.4(2) . . ? C015 O28 Ti1 115.1(2) . . ? C01A O33 Ti1 130.8(2) . . ? Ti6 O13 Ti5 100.01(11) . . ? C01F O13 Ti5 133.0(2) . . ? C01F O13 Ti6 126.9(2) . . ? Ti8 O7 Ti7 107.54(11) . . ? Ti8 O7 Ti6 147.70(16) . . ? Ti6 O7 Ti7 98.74(11) . . ? Ti4 O22 Ti3 106.32(16) . . ? Ti4 O22 Ti2 144.4(3) . . ? Ti4 O22 Ti2A 154.8(5) . . ? Ti4 O22 Ti3A 107.4(4) . . ? Ti2 O22 Ti3 98.04(17) . . ? Ti2A O22 Ti3A 96.9(4) . . ? Ti1 O25 Ti3 148.06(16) . . ? Ti1 O25 Ti2 106.30(13) . . ? Ti1 O25 Ti2A 107.3(2) . . ? Ti1 O25 Ti3A 151.0(5) . . ? Ti3 O25 Ti2 96.08(19) . . ? Ti3A O25 Ti2A 100.9(4) . . ? C016 O31 Ti1 115.4(2) . . ? C02A O11 Ti5 140.0(2) . . ? Ti5 O10 Ti7 145.26(15) . . ? Ti5 O10 Ti6 107.24(12) . . ? Ti7 O10 Ti6 100.16(12) . . ? C02I O12 Ti5 133.5(3) . . ? C023 O00S Ti4 136.4(2) . . ? Ti2 O26 Ti1 104.9(2) . . ? C02M O26 Ti1 131.0(2) . . ? C02M O26 Ti2 124.1(3) . . ? C02M O26 Ti2A 134.2(5) . . ? Ti2A O26 Ti1 94.4(5) . . ? C01O O32 Ti1 140.3(2) . . ? Ti7 O6 Ti8 102.96(11) . . ? C043 O6 Ti8 133.1(2) . . ? C043 O6 Ti7 123.9(2) . . ? Ti3 O21 Ti4 102.46(14) . . ? C031 O21 Ti4 133.3(3) . . ? C031 O21 Ti3 124.3(3) . . ? C031 O21 Ti3A 127.2(6) . . ? Ti3A O21 Ti4 99.2(6) . . ? C03L O5 Ti8 138.2(3) . . ? C02V O9 Ti7 132.8(3) . . ? C02U O24 Ti3 133.9(3) . . ? C02U O24 Ti3A 140.3(11) . . ? C24 O4 Ti7 167.6(6) . . ? C03G O27 Ti2 129.9(3) . . ? C03G O27 Ti2A 145.0(10) . . ? C05E O23 Ti3 152.8(5) . . ? C05E O23 Ti3A 161.5(9) . . ? C03A O14 Ti6 158.1(5) . . ? O19 C014 O16 127.8(3) . . ? O19 C014 C019 116.1(3) . . ? O16 C014 C019 116.1(3) . . ? O29 C015 C016 115.8(3) . . ? O28 C015 O29 127.7(3) . . ? O28 C015 C016 116.4(3) . . ? O30 C016 C015 115.7(3) . . ? O31 C016 O30 128.4(3) . . ? O31 C016 C015 116.0(3) . . ? C05Y O017 Ti2 170.1(5) . . ? C05Y O017 Ti2A 178.0(6) . . ? C04T O2 Ti7 129.6(4) . . ? O18 C019 O17 128.3(3) . . ? O18 C019 C014 116.1(3) . . ? O17 C019 C014 115.7(3) . . ? O33 C01A C01S 118.0(3) . . ? O33 C01A C01Y 120.9(3) . . ? C01S C01A C01Y 121.1(4) . . ? O20 C01B C01H 120.3(4) . . ? O20 C01B C01J 117.8(3) . . ? C01J C01B C01H 121.8(4) . . ? C01F C01C C01Q 122.0(3) . . ? C01F C01C C039 119.2(4) . . ? C039 C01C C01Q 118.8(4) . . ? C023 C01D C01V 123.2(4) . . ? C023 C01D C036 116.9(4) . . ? C036 C01D C01V 119.5(4) . . ? C05L O15 Ti6 150.8(4) . . ? O13 C01F C01C 118.1(4) . . ? O13 C01F C02L 121.1(4) . . ? C01C C01F C02L 120.7(4) . . ? C021 C01G C02F 123.2(5) . . ? C02A C01G C021 116.9(4) . . ? C02A C01G C02F 119.8(4) . . ? C01B C01H C01V 122.0(3) . . ? C02B C01H C01B 116.9(4) . . ? C02B C01H C01V 120.7(4) . . ? C033 C01I C01Q 121.6(4) . . ? C033 C01I C03A 116.9(4) . . ? C03A C01I C01Q 121.4(4) . . ? C01B C01J C01X 118.5(3) . . ? C01R C01J C01B 118.5(4) . . ? C01R C01J C01X 122.8(4) . . ? C23 C01K C029 120.9(4) . . ? C03A C01K C029 121.1(4) . . ? C03A C01K C23 117.9(4) . . ? C028 C01L C01X 120.7(4) . . ? C028 C01L C03G 118.1(4) . . ? C03G C01L C01X 121.0(4) . . ? H01A C01M H01B 107.4 . . ? C01N C01M H01A 108.3 . . ? C01N C01M H01B 108.3 . . ? C01N C01M C01T 115.8(3) . . ? C01T C01M H01A 108.3 . . ? C01T C01M H01B 108.3 . . ? C02V C01N C01M 121.1(4) . . ? C03N C01N C01M 121.0(4) . . ? C03N C01N C02V 117.9(4) . . ? O32 C01O C01U 119.2(4) . . ? O32 C01O C02N 118.2(4) . . ? C01U C01O C02N 122.6(4) . . ? C02A C01P C02K 116.6(5) . . ? C02A C01P C03E 121.8(4) . . ? C02K C01P C03E 121.0(4) . . ? C01C C01Q H01C 108.4 . . ? C01C C01Q H01D 108.4 . . ? C01I C01Q C01C 115.5(3) . . ? C01I C01Q H01C 108.4 . . ? C01I C01Q H01D 108.4 . . ? H01C C01Q H01D 107.5 . . ? C01J C01R H01R 118.8 . . ? C01J C01R C022 122.3(4) . . ? C022 C01R H01R 118.8 . . ? C01A C01S C02R 117.1(4) . . ? C03R C01S C01A 119.1(4) . . ? C03R C01S C02R 123.6(4) . . ? C02I C01T C01M 118.5(4) . . ? C02J C01T C01M 122.9(4) . . ? C02J C01T C02I 118.4(4) . . ? C01O C01U C02S 122.7(4) . . ? C01O C01U C02X 117.1(4) . . ? C02X C01U C02S 119.6(4) . . ? C01D C01V C01H 121.1(3) . . ? C01D C01V H01E 107.1 . . ? C01D C01V H01F 107.1 . . ? C01H C01V H01E 107.1 . . ? C01H C01V H01F 107.1 . . ? H01E C01V H01F 106.8 . . ? C021 C01W C02K 118.7(4) . . ? C021 C01W C040 118.8(5) . . ? C02K C01W C040 122.5(5) . . ? C01J C01X H01G 108.0 . . ? C01J C01X H01H 108.0 . . ? C01L C01X C01J 117.4(3) . . ? C01L C01X H01G 108.0 . . ? C01L C01X H01H 108.0 . . ? H01G C01X H01H 107.2 . . ? C01A C01Y C02S 121.4(4) . . ? C02W C01Y C01A 117.1(4) . . ? C02W C01Y C02S 121.1(4) . . ? O8 C01Z C02C 121.0(4) . . ? O8 C01Z C034 117.5(4) . . ? C02C C01Z C034 121.5(4) . . ? C02P C020 C02R 120.7(4) . . ? C02P C020 C02U 118.2(4) . . ? C02U C020 C02R 120.9(4) . . ? C01G C021 H021 119.2 . . ? C01W C021 C01G 121.7(5) . . ? C01W C021 H021 119.2 . . ? C01R C022 C04N 122.2(4) . . ? C02B C022 C01R 117.2(4) . . ? C02B C022 C04N 120.6(4) . . ? O00S C023 C01D 118.7(4) . . ? O00S C023 C02Z 118.0(4) . . ? C02Z C023 C01D 123.3(4) . . ? C036 C024 C046 119.3(5) . . ? C03J C024 C036 117.5(4) . . ? C03J C024 C046 123.2(5) . . ? C02V C025 C03P 120.3(4) . . ? C03Y C025 C02V 120.2(5) . . ? C03Y C025 C03P 119.4(4) . . ? C03L C026 C02O 122.1(4) . . ? C03L C026 C03U 116.7(5) . . ? C03U C026 C02O 120.7(5) . . ? C02I C027 C03E 122.9(4) . . ? C030 C027 C02I 116.9(4) . . ? C030 C027 C03E 119.6(4) . . ? C01L C028 H028 118.9 . . ? C032 C028 C01L 122.1(5) . . ? C032 C028 H028 118.9 . . ? C01K C029 H02A 108.0 . . ? C01K C029 H02B 108.0 . . ? H02A C029 H02B 107.3 . . ? C034 C029 C01K 117.0(4) . . ? C034 C029 H02A 108.0 . . ? C034 C029 H02B 108.0 . . ? O11 C02A C01G 117.5(4) . . ? O11 C02A C01P 119.1(4) . . ? C01G C02A C01P 123.4(4) . . ? C01H C02B H02C 118.4 . . ? C022 C02B C01H 123.3(4) . . ? C022 C02B H02C 118.4 . . ? C01Z C02C C02O 122.0(4) . . ? C04G C02C C01Z 117.3(4) . . ? C04G C02C C02O 120.3(4) . . ? C02J C02D C1 121.0(5) . . ? C030 C02D C02J 118.4(4) . . ? C030 C02D C1 120.6(4) . . ? C04T O1 Ti6 121.1(4) . . ? C01G C02F H02F 103(3) . . ? C01G C02F C02L 116.4(4) . . ? C02L C02F H02F 115(4) . . ? C03G C02G C02Y 120.7(4) . . ? C03K C02G C02Y 120.2(4) . . ? C03K C02G C03G 119.0(4) . . ? C02U C02H C03D 119.7(4) . . ? C35 C02H C02U 120.0(4) . . ? C35 C02H C03D 120.2(4) . . ? O12 C02I C01T 117.3(3) . . ? O12 C02I C027 121.0(4) . . ? C01T C02I C027 121.8(4) . . ? C01T C02J C02D 122.0(4) . . ? C01T C02J H02J 119.0 . . ? C02D C02J H02J 119.0 . . ? C01P C02K H02K 118.8 . . ? C01W C02K C01P 122.3(5) . . ? C01W C02K H02K 118.8 . . ? C01F C02L C02F 123.7(4) . . ? C02T C02L C01F 117.4(4) . . ? C02T C02L C02F 118.9(4) . . ? O26 C02M C03B 117.4(4) . . ? O26 C02M C03M 120.2(4) . . ? C03B C02M C03M 122.4(4) . . ? C01O C02N C03W 119.4(4) . . ? C03I C02N C01O 118.7(4) . . ? C03I C02N C03W 121.7(4) . . ? C026 C02O C02C 121.4(4) . . ? C026 C02O H02D 107.0 . . ? C026 C02O H02E 107.0 . . ? C02C C02O H02D 107.0 . . ? C02C C02O H02E 107.0 . . ? H02D C02O H02E 106.7 . . ? C020 C02P H02P 118.6 . . ? C020 C02P C03T 122.8(5) . . ? C03T C02P H02P 118.6 . . ? C02X C02Q C047 123.5(5) . . ? C03I C02Q C02X 117.9(4) . . ? C03I C02Q C047 118.4(4) . . ? C01S C02R H02G 108.3 . . ? C01S C02R H02H 108.3 . . ? C020 C02R C01S 115.9(4) . . ? C020 C02R H02G 108.3 . . ? C020 C02R H02H 108.3 . . ? H02G C02R H02H 107.4 . . ? C01U C02S C01Y 119.2(4) . . ? C01U C02S H02I 107.5 . . ? C01U C02S H02L 107.5 . . ? C01Y C02S H02I 107.5 . . ? C01Y C02S H02L 107.5 . . ? H02I C02S H02L 107.0 . . ? C02L C02T H02T 118.2 . . ? C02L C02T C037 123.6(4) . . ? C037 C02T H02T 118.2 . . ? O24 C02U C020 120.4(4) . . ? O24 C02U C02H 119.6(4) . . ? C02H C02U C020 119.7(4) . . ? O9 C02V C01N 120.8(4) . . ? O9 C02V C025 119.0(4) . . ? C025 C02V C01N 119.9(4) . . ? C01Y C02W H02W 118.6 . . ? C01Y C02W C03F 122.9(4) . . ? C03F C02W H02W 118.6 . . ? C01U C02X H02X 119.1 . . ? C02Q C02X C01U 121.7(4) . . ? C02Q C02X H02X 119.1 . . ? C02G C02Y H02M 108.6 . . ? C02G C02Y H02N 108.6 . . ? H02M C02Y H02N 107.5 . . ? C03B C02Y C02G 114.8(4) . . ? C03B C02Y H02M 108.6 . . ? C03B C02Y H02N 108.6 . . ? C023 C02Z C03J 117.5(5) . . ? C023 C02Z C04F 120.7(4) . . ? C03J C02Z C04F 121.8(4) . . ? C027 C030 H030 118.8 . . ? C02D C030 C027 122.4(4) . . ? C02D C030 H030 118.8 . . ? O21 C031 C03H 117.9(4) . . ? O21 C031 C042 121.1(4) . . ? C03H C031 C042 121.0(4) . . ? C028 C032 C049 120.9(5) . . ? C03K C032 C028 117.9(4) . . ? C03K C032 C049 121.1(5) . . ? C01I C033 H033 118.6 . . ? C01I C033 C03V 122.8(4) . . ? C03V C033 H033 118.6 . . ? C01Z C034 C029 120.0(4) . . ? C03S C034 C01Z 118.0(4) . . ? C03S C034 C029 121.8(4) . . ? C043 C035 C03P 122.1(4) . . ? C04M C035 C03P 121.0(5) . . ? C04M C035 C043 116.9(5) . . ? C01D C036 C024 122.2(5) . . ? C01D C036 H036 118.9 . . ? C024 C036 H036 118.9 . . ? C02T C037 C041 120.2(5) . . ? C039 C037 C02T 117.5(4) . . ? C039 C037 C041 122.3(5) . . ? C01K C23 H23 119.0 . . ? C01K C23 C03V 121.9(5) . . ? C03V C23 H23 119.0 . . ? C01C C039 H039 119.3 . . ? C037 C039 C01C 121.5(4) . . ? C037 C039 H039 119.3 . . ? O14 C03A C01I 119.7(4) . . ? O14 C03A C01K 117.8(4) . . ? C01K C03A C01I 122.5(4) . . ? C02M C03B C02Y 122.5(4) . . ? C02M C03B C04J 117.6(4) . . ? C04J C03B C02Y 119.9(4) . . ? C02H C03D H03A 108.7 . . ? C02H C03D H03B 108.7 . . ? C02H C03D C03H 114.3(4) . . ? H03A C03D H03B 107.6 . . ? C03H C03D H03A 108.7 . . ? C03H C03D H03B 108.7 . . ? C01P C03E C027 122.1(4) . . ? C01P C03E H03C 106.8 . . ? C01P C03E H03D 106.8 . . ? C027 C03E H03C 106.8 . . ? C027 C03E H03D 106.8 . . ? H03C C03E H03D 106.7 . . ? C02W C03F C04C 120.1(4) . . ? C03R C03F C02W 117.1(4) . . ? C03R C03F C04C 122.8(4) . . ? C01L C03G O27 121.3(4) . . ? C01L C03G C02G 120.6(4) . . ? C02G C03G O27 117.8(4) . . ? C031 C03H C03D 122.1(4) . . ? C04K C03H C031 118.2(5) . . ? C04K C03H C03D 119.7(5) . . ? C02N C03I C02Q 121.8(4) . . ? C02N C03I H03I 119.1 . . ? C02Q C03I H03I 119.1 . . ? C024 C03J C02Z 122.4(5) . . ? C024 C03J H03J 118.8 . . ? C02Z C03J H03J 118.8 . . ? C02G C03K H03K 119.0 . . ? C032 C03K C02G 122.1(5) . . ? C032 C03K H03K 119.0 . . ? O5 C03L C026 118.1(4) . . ? O5 C03L C03O 118.5(4) . . ? C03O C03L C026 123.4(4) . . ? C02M C03M C03W 124.0(4) . . ? C04V C03M C02M 116.9(4) . . ? C04V C03M C03W 119.0(4) . . ? C01N C03N H03N 118.2 . . ? C045 C03N C01N 123.5(5) . . ? C045 C03N H03N 118.2 . . ? C03L C03O C04I 121.1(4) . . ? C04L C03O C03L 117.4(5) . . ? C04L C03O C04I 121.4(5) . . ? C025 C03P H03E 108.5 . . ? C025 C03P H03F 108.5 . . ? C035 C03P C025 115.1(4) . . ? C035 C03P H03E 108.5 . . ? C035 C03P H03F 108.5 . . ? H03E C03P H03F 107.5 . . ? H03L C03Q H03M 109.5 . . ? H03L C03Q H03O 109.5 . . ? H03M C03Q H03O 109.5 . . ? C04A C03Q H03L 109.5 . . ? C04A C03Q H03M 109.5 . . ? C04A C03Q H03O 109.5 . . ? C01S C03R C03F 122.5(4) . . ? C01S C03R H03R 118.7 . . ? C03F C03R H03R 118.7 . . ? C034 C03S H03S 118.8 . . ? C034 C03S C04B 122.3(4) . . ? C04B C03S H03S 118.8 . . ? C02P C03T C044 121.8(5) . . ? C35 C03T C02P 117.3(4) . . ? C35 C03T C044 121.0(5) . . ? C026 C03U H03U 119.2 . . ? C048 C03U C026 121.7(6) . . ? C048 C03U H03U 119.2 . . ? C033 C03V C23 117.6(4) . . ? C033 C03V C19 122.0(5) . . ? C23 C03V C19 120.4(5) . . ? C02N C03W H03G 109.3 . . ? C02N C03W H03H 109.3 . . ? C03M C03W C02N 111.6(4) . . ? C03M C03W H03G 109.3 . . ? C03M C03W H03H 109.3 . . ? H03G C03W H03H 108.0 . . ? C02D C1 C2 106.8(5) . . ? C3 C1 C02D 111.0(5) . . ? C3 C1 C2 97.7(7) . . ? C4 C1 C02D 114.4(5) . . ? C4 C1 C3 114.4(6) . . ? C4 C1 C2 111.1(7) . . ? C025 C03Y H03Y 119.4 . . ? C025 C03Y C045 121.3(5) . . ? C045 C03Y H03Y 119.4 . . ? C051 C040 C01W 112.0(5) . . ? C051 C040 C056 109.8(5) . . ? C051 C040 C059 107.8(5) . . ? C056 C040 C01W 107.8(4) . . ? C059 C040 C01W 108.6(4) . . ? C059 C040 C056 110.9(6) . . ? C037 C041 C04P 108.1(4) . . ? C04D C041 C037 111.9(4) . . ? C04D C041 C04P 107.9(6) . . ? C04E C041 C037 108.8(5) . . ? C04E C041 C04D 109.1(5) . . ? C04E C041 C04P 111.1(5) . . ? C031 C042 C04F 122.1(4) . . ? C04R C042 C031 116.7(5) . . ? C04R C042 C04F 121.3(5) . . ? O6 C043 C035 117.3(4) . . ? C04H C043 O6 120.9(4) . . ? C04H C043 C035 121.8(4) . . ? C22 C044 C03T 112.1(5) . . ? C22 C044 C20 106.2(7) . . ? C22 C044 C21 112.0(8) . . ? C20 C044 C03T 110.4(6) . . ? C20 C044 C21 108.9(7) . . ? C21 C044 C03T 107.3(5) . . ? C03N C045 C03Y 117.1(4) . . ? C03N C045 C04W 121.9(5) . . ? C03Y C045 C04W 121.0(5) . . ? C024 C046 C053 108.0(4) . . ? C04Y C046 C024 110.8(5) . . ? C04Y C046 C053 110.3(5) . . ? C04Y C046 C058 109.2(5) . . ? C058 C046 C024 109.9(4) . . ? C058 C046 C053 108.6(6) . . ? C05A C047 C02Q 110.7(5) . . ? C05A C047 C05F 106.4(5) . . ? C05D C047 C02Q 109.8(5) . . ? C05D C047 C05A 111.9(6) . . ? C05D C047 C05F 109.1(6) . . ? C05F C047 C02Q 108.8(5) . . ? C03U C048 C04Z 120.7(6) . . ? C04L C048 C03U 118.6(5) . . ? C04L C048 C04Z 120.7(6) . . ? C032 C049 C7 113.4(6) . . ? C032 C049 C34 110.9(8) . . ? C032 C049 C37 114.7(9) . . ? C032 C049 C36 106.3(11) . . ? C8 C049 C032 110.0(5) . . ? C8 C049 C7 109.6(8) . . ? C9 C049 C032 107.1(6) . . ? C9 C049 C8 107.2(8) . . ? C9 C049 C7 109.3(9) . . ? C34 C049 C37 114.0(14) . . ? C34 C049 C36 96.1(19) . . ? C37 C049 C36 113.1(16) . . ? N03Z C04A C03Q 178.7(6) . . ? C03S C04B C04S 121.6(5) . . ? C04G C04B C03S 117.3(4) . . ? C04G C04B C04S 121.0(5) . . ? C03F C04C C05Q 108.0(5) . . ? C05M C04C C03F 108.9(5) . . ? C05M C04C C05Q 110.3(7) . . ? C05M C04C C062 108.2(6) . . ? C062 C04C C03F 112.2(5) . . ? C062 C04C C05Q 109.2(6) . . ? C041 C04D H04A 109.5 . . ? C041 C04D H04B 109.5 . . ? C041 C04D H04C 109.5 . . ? H04A C04D H04B 109.5 . . ? H04A C04D H04C 109.5 . . ? H04B C04D H04C 109.5 . . ? C041 C04E H04D 109.5 . . ? C041 C04E H04E 109.5 . . ? C041 C04E H04F 109.5 . . ? H04D C04E H04E 109.5 . . ? H04D C04E H04F 109.5 . . ? H04E C04E H04F 109.5 . . ? C02Z C04F H04G 108.8 . . ? C02Z C04F H04H 108.8 . . ? C042 C04F C02Z 113.8(4) . . ? C042 C04F H04G 108.8 . . ? C042 C04F H04H 108.8 . . ? H04G C04F H04H 107.7 . . ? C02C C04G H04I 118.4 . . ? C04B C04G C02C 123.3(5) . . ? C04B C04G H04I 118.4 . . ? C043 C04H C04I 123.0(4) . . ? C043 C04H C04Q 118.0(5) . . ? C04Q C04H C04I 118.9(5) . . ? C03O C04I C04H 114.1(4) . . ? C03O C04I H04J 108.7 . . ? C03O C04I H04K 108.7 . . ? C04H C04I H04J 108.7 . . ? C04H C04I H04K 108.7 . . ? H04J C04I H04K 107.6 . . ? C03B C04J H04L 118.9 . . ? C057 C04J C03B 122.1(5) . . ? C057 C04J H04L 118.9 . . ? C03H C04K H04M 119.1 . . ? C03H C04K C04U 121.8(6) . . ? C04U C04K H04M 119.1 . . ? C03O C04L C048 122.1(6) . . ? C03O C04L H04N 119.0 . . ? C048 C04L H04N 119.0 . . ? C035 C04M H04O 118.4 . . ? C04O C04M C035 123.3(6) . . ? C04O C04M H04O 118.4 . . ? C022 C04N C05G 106.6(5) . . ? C063 C04N C022 112.4(5) . . ? C063 C04N C05G 101.4(6) . . ? C063 C04N C066 119.0(7) . . ? C066 C04N C022 113.7(5) . . ? C066 C04N C05G 101.4(7) . . ? C04M C04O C04Q 117.5(5) . . ? C04M C04O C05O 121.9(7) . . ? C04Q C04O C05O 120.5(7) . . ? C041 C04P H04P 109.5 . . ? C041 C04P H04Q 109.5 . . ? C041 C04P H04R 109.5 . . ? H04P C04P H04Q 109.5 . . ? H04P C04P H04R 109.5 . . ? H04Q C04P H04R 109.5 . . ? C04H C04Q H04S 118.9 . . ? C04O C04Q C04H 122.2(6) . . ? C04O C04Q H04S 118.9 . . ? C042 C04R H04T 117.6 . . ? C04U C04R C042 124.8(6) . . ? C04U C04R H04T 117.6 . . ? C05V C04S C04B 108.2(6) . . ? C05V C04S C06B 111.9(8) . . ? C06B C04S C04B 108.3(6) . . ? C06F C04S C04B 112.2(5) . . ? C06F C04S C05V 107.3(8) . . ? C06F C04S C06B 109.1(8) . . ? O2 C04T O1 130.4(6) . . ? O2 C04T C055 116.7(5) . . ? O1 C04T C055 112.8(5) . . ? C04K C04U C050 116.6(7) . . ? C04R C04U C04K 117.1(5) . . ? C04R C04U C050 126.3(6) . . ? C03M C04V H04V 118.5 . . ? C03M C04V C057 123.1(5) . . ? C057 C04V H04V 118.5 . . ? C045 C04W C27 106.7(7) . . ? C26 C04W C045 114.2(6) . . ? C26 C04W C27 95.8(9) . . ? C25 C04W C045 113.2(6) . . ? C25 C04W C26 123.7(7) . . ? C25 C04W C27 98.1(9) . . ? C03V C19 C6 105.3(8) . . ? C03V C19 C32 111.3(9) . . ? C03V C19 C33 104.3(10) . . ? C5 C19 C03V 108.5(9) . . ? C5 C19 C6 107.6(14) . . ? C15 C19 C03V 112.1(7) . . ? C15 C19 C5 124.2(10) . . ? C15 C19 C6 97.0(12) . . ? C31 C19 C03V 118.6(10) . . ? C31 C19 C32 105.9(18) . . ? C31 C19 C33 115.3(18) . . ? C32 C19 C33 100.0(15) . . ? C046 C04Y H04U 109.5 . . ? C046 C04Y H04W 109.5 . . ? C046 C04Y H04X 109.5 . . ? H04U C04Y H04W 109.5 . . ? H04U C04Y H04X 109.5 . . ? H04W C04Y H04X 109.5 . . ? C048 C04Z C06J 109.2(7) . . ? C048 C04Z C06K 105.3(6) . . ? C048 C04Z C29 106.9(8) . . ? C048 C04Z C30 111.8(8) . . ? C10 C04Z C048 108.8(7) . . ? C10 C04Z C06J 115.1(12) . . ? C10 C04Z C06K 115.1(10) . . ? C06K C04Z C06J 102.8(9) . . ? C28 C04Z C048 118.4(13) . . ? C28 C04Z C29 104.4(18) . . ? C28 C04Z C30 121.9(16) . . ? C30 C04Z C29 86.6(12) . . ? C04U C050 C05N 111.1(6) . . ? C05I C050 C04U 109.9(7) . . ? C05I C050 C05N 110.7(7) . . ? C05I C050 C05X 107.0(7) . . ? C05X C050 C04U 106.6(5) . . ? C05X C050 C05N 111.4(8) . . ? C040 C051 H05A 109.5 . . ? C040 C051 H05B 109.5 . . ? C040 C051 H05C 109.5 . . ? H05A C051 H05B 109.5 . . ? H05A C051 H05C 109.5 . . ? H05B C051 H05C 109.5 . . ? C046 C053 H05D 109.5 . . ? C046 C053 H05E 109.5 . . ? C046 C053 H05F 109.5 . . ? H05D C053 H05E 109.5 . . ? H05D C053 H05F 109.5 . . ? H05E C053 H05F 109.5 . . ? H05G C054 H05H 109.5 . . ? H05G C054 H05I 109.5 . . ? H05H C054 H05I 109.5 . . ? C05L C054 H05G 109.5 . . ? C05L C054 H05H 109.5 . . ? C05L C054 H05I 109.5 . . ? C04T C055 H05J 109.5 . . ? C04T C055 H05K 109.5 . . ? C04T C055 H05L 109.5 . . ? H05J C055 H05K 109.5 . . ? H05J C055 H05L 109.5 . . ? H05K C055 H05L 109.5 . . ? C040 C056 H05M 109.5 . . ? C040 C056 H05N 109.5 . . ? C040 C056 H05O 109.5 . . ? H05M C056 H05N 109.5 . . ? H05M C056 H05O 109.5 . . ? H05N C056 H05O 109.5 . . ? C04J C057 C04V 117.9(5) . . ? C04J C057 C06A 122.4(6) . . ? C04V C057 C06A 119.8(6) . . ? C046 C058 H05P 109.5 . . ? C046 C058 H05Q 109.5 . . ? C046 C058 H05R 109.5 . . ? H05P C058 H05Q 109.5 . . ? H05P C058 H05R 109.5 . . ? H05Q C058 H05R 109.5 . . ? C040 C059 H05S 109.5 . . ? C040 C059 H05T 109.5 . . ? C040 C059 H05U 109.5 . . ? H05S C059 H05T 109.5 . . ? H05S C059 H05U 109.5 . . ? H05T C059 H05U 109.5 . . ? C047 C05A H05V 109.5 . . ? C047 C05A H05W 109.5 . . ? C047 C05A H05X 109.5 . . ? H05V C05A H05W 109.5 . . ? H05V C05A H05X 109.5 . . ? H05W C05A H05X 109.5 . . ? C044 C22 H22A 109.5 . . ? C044 C22 H22B 109.5 . . ? C044 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C044 C20 H20A 109.5 . . ? C044 C20 H20B 109.5 . . ? C044 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C047 C05D H05Y 109.5 . . ? C047 C05D H 109.5 . . ? C047 C05D HA 109.5 . . ? H05Y C05D H 109.5 . . ? H05Y C05D HA 109.5 . . ? H C05D HA 109.5 . . ? O23 C05E H05Z 108.3 . . ? O23 C05E C05H 108.1(5) . . ? O23 C05E C05S 107.2(7) . . ? C05H C05E H05Z 108.3 . . ? C05H C05E C05S 116.3(7) . . ? C05S C05E H05Z 108.3 . . ? C047 C05F H05 109.5 . . ? C047 C05F HB 109.5 . . ? C047 C05F HC 109.5 . . ? H05 C05F HB 109.5 . . ? H05 C05F HC 109.5 . . ? HB C05F HC 109.5 . . ? C04N C05G H1 109.5 . . ? C04N C05G HD 109.5 . . ? C04N C05G HE 109.5 . . ? H1 C05G HD 109.5 . . ? H1 C05G HE 109.5 . . ? HD C05G HE 109.5 . . ? C05E C05H H2 109.5 . . ? C05E C05H HF 109.5 . . ? C05E C05H HG 109.5 . . ? H2 C05H HF 109.5 . . ? H2 C05H HG 109.5 . . ? HF C05H HG 109.5 . . ? C050 C05I H3 109.5 . . ? C050 C05I HH 109.5 . . ? C050 C05I HI 109.5 . . ? H3 C05I HH 109.5 . . ? H3 C05I HI 109.5 . . ? HH C05I HI 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C05O C13 H13A 109.5 . . ? C05O C13 H13B 109.5 . . ? C05O C13 H13C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? O15 C05L C054 121.6(6) . . ? O15 C05L C064 119.2(6) . . ? C054 C05L C064 119.1(6) . . ? C04C C05M H4 109.5 . . ? C04C C05M HJ 109.5 . . ? C04C C05M HK 109.5 . . ? H4 C05M HJ 109.5 . . ? H4 C05M HK 109.5 . . ? HJ C05M HK 109.5 . . ? C050 C05N H5 109.5 . . ? C050 C05N HL 109.5 . . ? C050 C05N HM 109.5 . . ? H5 C05N HL 109.5 . . ? H5 C05N HM 109.5 . . ? HL C05N HM 109.5 . . ? C04O C05O C12 105.0(7) . . ? C13 C05O C04O 112.0(7) . . ? C13 C05O C12 103.0(10) . . ? C11 C05O C04O 114.9(9) . . ? C11 C05O C13 115.0(8) . . ? C11 C05O C12 105.4(9) . . ? C04C C05Q H6 109.5 . . ? C04C C05Q HN 109.5 . . ? C04C C05Q HO 109.5 . . ? H6 C05Q HN 109.5 . . ? H6 C05Q HO 109.5 . . ? HN C05Q HO 109.5 . . ? N060 C05R C05T 177.9(9) . . ? C05E C05S H7 109.5 . . ? C05E C05S HP 109.5 . . ? C05E C05S HQ 109.5 . . ? H7 C05S HP 109.5 . . ? H7 C05S HQ 109.5 . . ? HP C05S HQ 109.5 . . ? C05R C05T H11 109.5 . . ? C05R C05T HR 109.5 . . ? C05R C05T HS 109.5 . . ? H11 C05T HR 109.5 . . ? H11 C05T HS 109.5 . . ? HR C05T HS 109.5 . . ? C049 C8 H8A 109.5 . . ? C049 C8 H8B 109.5 . . ? C049 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C04S C05V H8 109.5 . . ? C04S C05V HT 109.5 . . ? C04S C05V HU 109.5 . . ? H8 C05V HT 109.5 . . ? H8 C05V HU 109.5 . . ? HT C05V HU 109.5 . . ? C044 C21 H21A 109.5 . . ? C044 C21 H21B 109.5 . . ? C044 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C050 C05X H9 109.5 . . ? C050 C05X HV 109.5 . . ? C050 C05X HW 109.5 . . ? H9 C05X HV 109.5 . . ? H9 C05X HW 109.5 . . ? HV C05X HW 109.5 . . ? O017 C05Y H10 109.6 . . ? O017 C05Y C061 108.7(5) . . ? O017 C05Y C06O 109.8(6) . . ? C061 C05Y H10 109.6 . . ? C061 C05Y C06O 109.5(7) . . ? C06O C05Y H10 109.6 . . ? C04W C26 H26A 109.5 . . ? C04W C26 H26B 109.5 . . ? C04W C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C05Y C061 H06A 109.5 . . ? C05Y C061 H06B 109.5 . . ? C05Y C061 H06C 109.5 . . ? H06A C061 H06B 109.5 . . ? H06A C061 H06C 109.5 . . ? H06B C061 H06C 109.5 . . ? C04C C062 H06D 109.5 . . ? C04C C062 H06E 109.5 . . ? C04C C062 H06F 109.5 . . ? H06D C062 H06E 109.5 . . ? H06D C062 H06F 109.5 . . ? H06E C062 H06F 109.5 . . ? C04N C063 H06G 109.5 . . ? C04N C063 H06H 109.5 . . ? C04N C063 H06I 109.5 . . ? H06G C063 H06H 109.5 . . ? H06G C063 H06I 109.5 . . ? H06H C063 H06I 109.5 . . ? C05L C064 H06J 109.5 . . ? C05L C064 H06K 109.5 . . ? C05L C064 H06L 109.5 . . ? H06J C064 H06K 109.5 . . ? H06J C064 H06L 109.5 . . ? H06K C064 H06L 109.5 . . ? C04W C25 H25A 109.5 . . ? C04W C25 H25B 109.5 . . ? C04W C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C04N C066 H06M 109.5 . . ? C04N C066 H06N 109.5 . . ? C04N C066 H06O 109.5 . . ? H06M C066 H06N 109.5 . . ? H06M C066 H06O 109.5 . . ? H06N C066 H06O 109.5 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C06A C17 H17A 109.5 . . ? C06A C17 H17B 109.5 . . ? C06A C17 H17C 109.5 . . ? C049 C9 H9A 109.5 . . ? C049 C9 H9B 109.5 . . ? C049 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C057 C06A C16 102.6(9) . . ? C17 C06A C057 112.8(7) . . ? C17 C06A C16 95.6(11) . . ? C18 C06A C057 116.6(8) . . ? C18 C06A C17 124.9(9) . . ? C18 C06A C16 96.2(8) . . ? C04S C06B H06P 109.5 . . ? C04S C06B H06Q 109.5 . . ? C04S C06B H06R 109.5 . . ? H06P C06B H06Q 109.5 . . ? H06P C06B H06R 109.5 . . ? H06Q C06B H06R 109.5 . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C19 C5 H5A 109.5 . . ? C19 C5 H5B 109.5 . . ? C19 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C06A C18 H18A 109.5 . . ? C06A C18 H18B 109.5 . . ? C06A C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C04S C06F H06S 109.5 . . ? C04S C06F H06T 109.5 . . ? C04S C06F H06U 109.5 . . ? H06S C06F H06T 109.5 . . ? H06S C06F H06U 109.5 . . ? H06T C06F H06U 109.5 . . ? C04Z C10 H10A 109.5 . . ? C04Z C10 H10B 109.5 . . ? C04Z C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C19 C15 H15A 109.5 . . ? C19 C15 H15B 109.5 . . ? C19 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C05O C11 H11A 109.5 . . ? C05O C11 H11B 109.5 . . ? C05O C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C04Z C06J H06V 109.5 . . ? C04Z C06J H06W 109.5 . . ? C04Z C06J H06X 109.5 . . ? H06V C06J H06W 109.5 . . ? H06V C06J H06X 109.5 . . ? H06W C06J H06X 109.5 . . ? C04Z C06K H06Y 109.5 . . ? C04Z C06K HX 109.5 . . ? C04Z C06K HY 109.5 . . ? H06Y C06K HX 109.5 . . ? H06Y C06K HY 109.5 . . ? HX C06K HY 109.5 . . ? H06Z C06L HZ 109.5 . . ? H06Z C06L H12 109.5 . . ? HZ C06L H12 109.5 . . ? C24 C06L H06Z 109.5 . . ? C24 C06L HZ 109.5 . . ? C24 C06L H12 109.5 . . ? C049 C7 H7A 109.5 . . ? C049 C7 H7B 109.5 . . ? C049 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C05Y C06O H06 109.5 . . ? C05Y C06O H13 109.5 . . ? C05Y C06O H14 109.5 . . ? H06 C06O H13 109.5 . . ? H06 C06O H14 109.5 . . ? H13 C06O H14 109.5 . . ? O4 C24 C06L 112.0(6) . . ? O4 C24 C14 114.9(7) . . ? C14 C24 C06L 131.9(8) . . ? C04W C27 H27A 109.5 . . ? C04W C27 H27B 109.5 . . ? C04W C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C05O C12 H12A 109.5 . . ? C05O C12 H12B 109.5 . . ? C05O C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C19 C6 H6A 109.5 . . ? C19 C6 H6B 109.5 . . ? C19 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C24 C14 H14A 109.5 . . ? C24 C14 H14B 109.5 . . ? C24 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C06A C16 H16A 109.5 . . ? C06A C16 H16B 109.5 . . ? C06A C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C04Z C28 H28A 109.5 . . ? C04Z C28 H28B 109.5 . . ? C04Z C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C04Z C29 H29A 109.5 . . ? C04Z C29 H29B 109.5 . . ? C04Z C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C04Z C30 H30A 109.5 . . ? C04Z C30 H30B 109.5 . . ? C04Z C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C19 C31 H31A 109.5 . . ? C19 C31 H31B 109.5 . . ? C19 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C19 C32 H32A 109.5 . . ? C19 C32 H32B 109.5 . . ? C19 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C19 C33 H33A 109.5 . . ? C19 C33 H33B 109.5 . . ? C19 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C049 C34 H34A 109.5 . . ? C049 C34 H34B 109.5 . . ? C049 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C049 C37 H37A 109.5 . . ? C049 C37 H37B 109.5 . . ? C049 C37 H37C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C049 C36 H36A 109.5 . . ? C049 C36 H36B 109.5 . . ? C049 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? Cl09 Ti2A Ti1 85.4(2) . . ? Cl09 Ti2A Ti3A 59.7(8) . . ? O22 Ti2A Ti1 118.2(5) . . ? O22 Ti2A Cl09 71.0(4) . . ? O22 Ti2A O25 82.7(5) . . ? O22 Ti2A O26 152.6(5) . . ? O22 Ti2A O017 98.7(7) . . ? O22 Ti2A Ti3A 44.1(4) . . ? O25 Ti2A Ti1 35.56(12) . . ? O25 Ti2A Cl09 71.6(4) . . ? O25 Ti2A O26 76.52(18) . . ? O25 Ti2A O017 140.4(11) . . ? O25 Ti2A Ti3A 39.1(3) . . ? O26 Ti2A Ti1 43.54(19) . . ? O26 Ti2A Cl09 85.6(7) . . ? O26 Ti2A O017 86.6(9) . . ? O26 Ti2A Ti3A 111.7(4) . . ? O27 Ti2A Ti1 112.7(7) . . ? O27 Ti2A Cl09 157.8(12) . . ? O27 Ti2A O22 108.4(8) . . ? O27 Ti2A O25 130.6(15) . . ? O27 Ti2A O26 98.7(2) . . ? O27 Ti2A O017 86.8(6) . . ? O27 Ti2A Ti3A 135.6(15) . . ? O017 Ti2A Ti1 127.0(8) . . ? O017 Ti2A Cl09 71.6(7) . . ? O017 Ti2A Ti3A 125.2(9) . . ? Ti3A Ti2A Ti1 74.5(3) . . ? Cl09 Ti3A Ti4 81.0(5) . . ? Cl09 Ti3A Ti2A 59.6(6) . . ? O22 Ti3A Ti4 34.1(2) . . ? O22 Ti3A Cl09 68.9(7) . . ? O22 Ti3A O21 73.1(4) . . ? O22 Ti3A Ti2A 39.0(3) . . ? O25 Ti3A Ti4 112.7(6) . . ? O25 Ti3A Cl09 72.0(8) . . ? O25 Ti3A O22 78.6(6) . . ? O25 Ti3A O21 148.6(9) . . ? O25 Ti3A O23 103.4(11) . . ? O25 Ti3A Ti2A 40.0(3) . . ? O21 Ti3A Ti4 40.6(3) . . ? O21 Ti3A Cl09 85.2(10) . . ? O21 Ti3A Ti2A 109.6(6) . . ? O24 Ti3A Ti4 108.3(12) . . ? O24 Ti3A Cl09 170.3(12) . . ? O24 Ti3A O22 120.3(19) . . ? O24 Ti3A O25 105.7(14) . . ? O24 Ti3A O21 100.2(8) . . ? O24 Ti3A O23 96.2(7) . . ? O24 Ti3A Ti2A 124.8(17) . . ? O23 Ti3A Ti4 127.8(11) . . ? O23 Ti3A Cl09 75.5(11) . . ? O23 Ti3A O22 141.8(18) . . ? O23 Ti3A O21 91.0(11) . . ? O23 Ti3A Ti2A 127.5(13) . . ? Ti2A Ti3A Ti4 73.0(3) . . ? C02H C35 H35 119.0 . . ? C03T C35 C02H 122.0(4) . . ? C03T C35 H35 119.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti8 Ti7 O9 C02V 123.0(3) . . . . ? Ti8 Ti7 O4 C24 44(2) . . . . ? Ti8 O29 C015 O28 -174.5(3) 2_656 . . . ? Ti8 O29 C015 C016 5.6(4) 2_656 . . . ? Ti8 O30 C016 O31 176.9(3) 2_656 . . . ? Ti8 O30 C016 C015 -3.1(4) 2_656 . . . ? Ti8 O8 C01Z C02C 63.8(5) . . . . ? Ti8 O8 C01Z C034 -118.0(4) . . . . ? Ti8 O6 C043 C035 -101.0(5) . . . . ? Ti8 O6 C043 C04H 79.0(5) . . . . ? Ti8 O5 C03L C026 78.7(6) . . . . ? Ti8 O5 C03L C03O -99.6(5) . . . . ? Ti4 Ti3 O24 C02U 121.0(4) . . . . ? Ti4 Ti3 O24 Ti3A -61(5) . . . . ? Ti4 Ti3 O23 C05E 53.0(10) . . . . ? Ti4 Ti3 O23 Ti3A -122(3) . . . . ? Ti4 O19 C014 O16 -174.6(3) . . . . ? Ti4 O19 C014 C019 6.4(4) . . . . ? Ti4 O18 C019 O17 177.6(3) . . . . ? Ti4 O18 C019 C014 -3.2(4) . . . . ? Ti4 O20 C01B C01H 69.9(4) . . . . ? Ti4 O20 C01B C01J -112.6(3) . . . . ? Ti4 O22 Ti2A Ti1 -172.5(7) . . . . ? Ti4 O22 Ti2A Cl09 -98.9(14) . . . . ? Ti4 O22 Ti2A O25 -172.0(10) . . . . ? Ti4 O22 Ti2A O26 -131.3(17) . . . . ? Ti4 O22 Ti2A O27 58(3) . . . . ? Ti4 O22 Ti2A O017 -32(2) . . . . ? Ti4 O22 Ti2A Ti3A -165(2) . . . . ? Ti4 O00S C023 C01D 78.7(5) . . . . ? Ti4 O00S C023 C02Z -98.3(4) . . . . ? Ti4 O21 C031 C03H -102.7(5) . . . . ? Ti4 O21 C031 C042 78.3(5) . . . . ? Ti1 Ti2 O27 C03G 125.2(4) . . . . ? Ti1 Ti2 O27 Ti2A -47.4(10) . . . . ? Ti1 Ti2 O017 Ti2A -118.5(18) . . . . ? Ti1 O28 C015 O29 -174.2(3) . . . . ? Ti1 O28 C015 C016 5.8(4) . . . . ? Ti1 O33 C01A C01S -109.7(4) . . . . ? Ti1 O33 C01A C01Y 71.7(5) . . . . ? Ti1 O25 Ti3A Ti4 -173.7(8) . . . . ? Ti1 O25 Ti3A Cl09 -102.0(18) . . . . ? Ti1 O25 Ti3A O22 -173.2(12) . . . . ? Ti1 O25 Ti3A O21 -147.3(19) . . . . ? Ti1 O25 Ti3A O24 68(3) . . . . ? Ti1 O25 Ti3A O23 -32(3) . . . . ? Ti1 O25 Ti3A Ti2A -166(2) . . . . ? Ti1 O31 C016 O30 176.5(3) . . . . ? Ti1 O31 C016 C015 -3.5(4) . . . . ? Ti1 O26 C02M C03B -101.9(4) . . . . ? Ti1 O26 C02M C03M 77.0(5) . . . . ? Ti1 O32 C01O C01U 77.8(5) . . . . ? Ti1 O32 C01O C02N -99.3(5) . . . . ? Ti5 Ti6 O7 Ti8 -162.7(2) . . . . ? Ti5 Ti6 O7 Ti7 -18.23(12) . . . . ? Ti5 Ti6 O14 C03A -34.4(11) . . . . ? Ti5 O16 C014 O19 -174.2(3) . . . . ? Ti5 O16 C014 C019 4.8(4) . . . . ? Ti5 O17 C019 O18 177.3(3) . . . . ? Ti5 O17 C019 C014 -1.8(4) . . . . ? Ti5 O13 C01F C01C -110.4(4) . . . . ? Ti5 O13 C01F C02L 69.4(5) . . . . ? Ti5 O11 C02A C01G -96.1(5) . . . . ? Ti5 O11 C02A C01P 80.9(5) . . . . ? Ti5 O12 C02I C01T -112.0(4) . . . . ? Ti5 O12 C02I C027 69.9(5) . . . . ? Ti7 Ti8 O8 C01Z 88.8(3) . . . . ? Ti7 Ti8 O7 Ti6 142.9(4) . . . . ? Ti7 Ti8 O5 C03L 120.1(5) . . . . ? Ti7 Ti6 O7 Ti8 -144.5(3) . . . . ? Ti7 Ti6 O14 C03A 110.3(8) . . . . ? Ti7 O6 C043 C035 81.1(4) . . . . ? Ti7 O6 C043 C04H -98.9(5) . . . . ? Ti7 O9 C02V C01N 99.1(5) . . . . ? Ti7 O9 C02V C025 -86.3(5) . . . . ? Ti7 O4 C24 C06L -118.3(18) . . . . ? Ti7 O4 C24 C14 51(3) . . . . ? Ti7 O2 C04T O1 16.5(9) . . . . ? Ti7 O2 C04T C055 -160.3(4) . . . . ? Ti3 Ti4 O20 C01B 91.7(4) . . . . ? Ti3 Ti4 O22 Ti2 131.3(4) . . . . ? Ti3 Ti4 O22 Ti2A 154.1(18) . . . . ? Ti3 Ti4 O22 Ti3A -10.0(10) . . . . ? Ti3 Ti4 O00S C023 119.1(4) . . . . ? Ti3 Ti2 O27 C03G -163.0(4) . . . . ? Ti3 Ti2 O27 Ti2A 24.4(8) . . . . ? Ti3 Ti2 O017 Ti2A 127.6(16) . . . . ? Ti3 O22 Ti2A Ti1 -17.5(11) . . . . ? Ti3 O22 Ti2A Cl09 56.1(3) . . . . ? Ti3 O22 Ti2A O25 -16.9(8) . . . . ? Ti3 O22 Ti2A O26 24(3) . . . . ? Ti3 O22 Ti2A O27 -147.3(11) . . . . ? Ti3 O22 Ti2A O017 123.1(4) . . . . ? Ti3 O22 Ti2A Ti3A -9.7(10) . . . . ? Ti3 O25 Ti3A Ti4 -91(3) . . . . ? Ti3 O25 Ti3A Cl09 -20(3) . . . . ? Ti3 O25 Ti3A O22 -91(3) . . . . ? Ti3 O25 Ti3A O21 -65(3) . . . . ? Ti3 O25 Ti3A O24 150(4) . . . . ? Ti3 O25 Ti3A O23 50(3) . . . . ? Ti3 O25 Ti3A Ti2A -84(3) . . . . ? Ti3 O21 C031 C03H 80.0(5) . . . . ? Ti3 O21 C031 C042 -99.0(5) . . . . ? Ti3 O24 C02U C020 101.8(5) . . . . ? Ti3 O24 C02U C02H -84.3(5) . . . . ? Ti3 O24 Ti3A Ti4 114(5) . . . . ? Ti3 O24 Ti3A O22 149(6) . . . . ? Ti3 O24 Ti3A O25 -125(6) . . . . ? Ti3 O24 Ti3A O21 73(5) . . . . ? Ti3 O24 Ti3A O23 -19(5) . . . . ? Ti3 O24 Ti3A Ti2A -164(6) . . . . ? Ti3 O23 C05E C05H 97.7(10) . . . . ? Ti3 O23 C05E C05S -136.2(8) . . . . ? Ti6 Ti5 O11 C02A 122.2(4) . . . . ? Ti6 Ti5 O10 Ti7 140.5(3) . . . . ? Ti6 Ti5 O12 C02I 93.7(3) . . . . ? Ti6 Ti7 O9 C02V -164.2(3) . . . . ? Ti6 Ti7 O4 C24 -73.9(19) . . . . ? Ti6 O13 C01F C01C 74.9(4) . . . . ? Ti6 O13 C01F C02L -105.3(4) . . . . ? Ti6 O14 C03A C01I 51.7(12) . . . . ? Ti6 O14 C03A C01K -130.7(8) . . . . ? Ti6 O15 C05L C054 -0.7(13) . . . . ? Ti6 O15 C05L C064 176.6(6) . . . . ? Ti6 O1 C04T O2 -0.7(8) . . . . ? Ti6 O1 C04T C055 176.2(3) . . . . ? Ti2 Ti1 O33 C01A 88.2(4) . . . . ? Ti2 Ti1 O25 Ti3 132.7(5) . . . . ? Ti2 Ti1 O25 Ti2A -13.3(6) . . . . ? Ti2 Ti1 O25 Ti3A 152(2) . . . . ? Ti2 Ti1 O32 C01O 118.5(4) . . . . ? Ti2 Ti3 O24 C02U -164.6(3) . . . . ? Ti2 Ti3 O24 Ti3A 13(5) . . . . ? Ti2 Ti3 O23 C05E -58.0(10) . . . . ? Ti2 Ti3 O23 Ti3A 127(3) . . . . ? Ti2 O22 Ti2A Ti1 -114.2(14) . . . . ? Ti2 O22 Ti2A Cl09 -40.6(8) . . . . ? Ti2 O22 Ti2A O25 -113.6(11) . . . . ? Ti2 O22 Ti2A O26 -73(3) . . . . ? Ti2 O22 Ti2A O27 116.0(12) . . . . ? Ti2 O22 Ti2A O017 26.5(6) . . . . ? Ti2 O22 Ti2A Ti3A -106.3(13) . . . . ? Ti2 O25 Ti3A Ti4 -20.6(14) . . . . ? Ti2 O25 Ti3A Cl09 51.1(5) . . . . ? Ti2 O25 Ti3A O22 -20.2(10) . . . . ? Ti2 O25 Ti3A O21 6(4) . . . . ? Ti2 O25 Ti3A O24 -138.8(10) . . . . ? Ti2 O25 Ti3A O23 120.7(8) . . . . ? Ti2 O25 Ti3A Ti2A -12.9(6) . . . . ? Ti2 O26 C02M C03B 82.5(5) . . . . ? Ti2 O26 C02M C03M -98.6(5) . . . . ? Ti2 O27 C03G C01L 99.3(5) . . . . ? Ti2 O27 C03G C02G -87.0(5) . . . . ? Ti2 O27 Ti2A Ti1 122.4(16) . . . . ? Ti2 O27 Ti2A Cl09 -20.3(11) . . . . ? Ti2 O27 Ti2A O22 -104.8(10) . . . . ? Ti2 O27 Ti2A O25 159.0(17) . . . . ? Ti2 O27 Ti2A O26 79.4(16) . . . . ? Ti2 O27 Ti2A O017 -6.7(8) . . . . ? Ti2 O27 Ti2A Ti3A -146.9(11) . . . . ? Cl09 Ti3 O23 C05E -26.8(9) . . . . ? Cl09 Ti3 O23 Ti3A 159(3) . . . . ? Cl09 Ti2 O017 Ti2A 159.2(16) . . . . ? O19 Ti4 O20 C01B 170.7(3) . . . . ? O19 Ti4 O22 Ti3 88.30(19) . . . . ? O19 Ti4 O22 Ti2 -140.4(3) . . . . ? O19 Ti4 O22 Ti2A -117.6(17) . . . . ? O19 Ti4 O22 Ti3A 78.3(11) . . . . ? O19 Ti4 O00S C023 -12.8(7) . . . . ? O19 C014 C019 O18 -2.2(5) . . . . ? O19 C014 C019 O17 177.0(3) . . . . ? O18 Ti4 O20 C01B -113.1(3) . . . . ? O18 Ti4 O22 Ti3 34.8(3) . . . . ? O18 Ti4 O22 Ti2 166.1(3) . . . . ? O18 Ti4 O22 Ti2A -171.1(17) . . . . ? O18 Ti4 O22 Ti3A 24.8(11) . . . . ? O18 Ti4 O00S C023 0.6(4) . . . . ? O29 Ti8 O8 C01Z 173.1(3) 2_656 . . . ? O29 Ti8 O7 Ti7 90.71(12) 2_656 . . . ? O29 Ti8 O7 Ti6 -126.3(3) 2_656 . . . ? O29 Ti8 O5 C03L -3.9(8) 2_656 . . . ? O29 C015 C016 O30 -1.6(5) . . . . ? O29 C015 C016 O31 178.3(3) . . . . ? O30 Ti8 O8 C01Z -110.1(3) 2_656 . . . ? O30 Ti8 O7 Ti7 38.4(3) 2_656 . . . ? O30 Ti8 O7 Ti6 -178.7(2) 2_656 . . . ? O30 Ti8 O5 C03L 0.5(5) 2_656 . . . ? O20 Ti4 O22 Ti3 172.54(19) . . . . ? O20 Ti4 O22 Ti2 -56.2(3) . . . . ? O20 Ti4 O22 Ti2A -33.4(18) . . . . ? O20 Ti4 O22 Ti3A 162.6(11) . . . . ? O20 Ti4 O00S C023 -93.8(4) . . . . ? O20 C01B C01H C01V 7.6(5) . . . . ? O20 C01B C01H C02B 179.9(3) . . . . ? O20 C01B C01J C01R 179.1(3) . . . . ? O20 C01B C01J C01X -5.5(5) . . . . ? O16 Ti5 O11 C02A -9.6(8) . . . . ? O16 Ti5 O10 Ti7 -142.1(3) . . . . ? O16 Ti5 O10 Ti6 77.38(13) . . . . ? O16 Ti5 O12 C02I 170.5(3) . . . . ? O16 C014 C019 O18 178.7(3) . . . . ? O16 C014 C019 O17 -2.1(5) . . . . ? O17 Ti5 O11 C02A 2.7(5) . . . . ? O17 Ti5 O10 Ti7 152.4(2) . . . . ? O17 Ti5 O10 Ti6 11.9(4) . . . . ? O17 Ti5 O12 C02I -113.0(3) . . . . ? O8 Ti8 O7 Ti7 177.61(12) . . . . ? O8 Ti8 O7 Ti6 -39.4(3) . . . . ? O8 Ti8 O5 C03L -95.6(5) . . . . ? O8 C01Z C02C C02O 9.8(7) . . . . ? O8 C01Z C02C C04G -177.2(4) . . . . ? O8 C01Z C034 C029 -8.6(6) . . . . ? O8 C01Z C034 C03S 176.9(4) . . . . ? O28 Ti1 O33 C01A 164.2(3) . . . . ? O28 Ti1 O25 Ti3 -139.0(4) . . . . ? O28 Ti1 O25 Ti2 88.4(2) . . . . ? O28 Ti1 O25 Ti2A 75.1(8) . . . . ? O28 Ti1 O25 Ti3A -119(2) . . . . ? O28 Ti1 O32 C01O -14.7(8) . . . . ? O28 C015 C016 O30 178.4(3) . . . . ? O28 C015 C016 O31 -1.6(5) . . . . ? O33 Ti1 O25 Ti3 -55.1(4) . . . . ? O33 Ti1 O25 Ti2 172.2(2) . . . . ? O33 Ti1 O25 Ti2A 159.0(8) . . . . ? O33 Ti1 O25 Ti3A -36(2) . . . . ? O33 Ti1 O32 C01O -92.4(4) . . . . ? O33 C01A C01S C02R -7.2(6) . . . . ? O33 C01A C01S C03R 177.3(4) . . . . ? O33 C01A C01Y C02S 8.8(6) . . . . ? O33 C01A C01Y C02W -178.4(4) . . . . ? O13 Ti5 O11 C02A 85.0(5) . . . . ? O13 Ti5 O10 Ti7 129.7(3) . . . . ? O13 Ti5 O10 Ti6 -10.81(12) . . . . ? O13 Ti6 O7 Ti8 -138.0(3) . . . . ? O13 Ti6 O7 Ti7 6.5(3) . . . . ? O13 Ti6 O14 C03A -63.0(10) . . . . ? O13 C01F C02L C02F 1.1(6) . . . . ? O13 C01F C02L C02T 178.1(4) . . . . ? O7 Ti8 O8 C01Z 86.4(3) . . . . ? O7 Ti8 O5 C03L 159.4(5) . . . . ? O7 Ti7 O9 C02V 157.2(3) . . . . ? O7 Ti7 O4 C24 -10(2) . . . . ? O7 Ti6 O14 C03A 117.8(9) . . . . ? O22 Ti4 O20 C01B 83.7(3) . . . . ? O22 Ti4 O00S C023 159.9(4) . . . . ? O22 Ti3 O24 C02U 155.6(4) . . . . ? O22 Ti3 O24 Ti3A -26(5) . . . . ? O22 Ti3 O23 C05E -2.6(14) . . . . ? O22 Ti3 O23 Ti3A -177(100) . . . . ? O22 Ti2 O27 C03G -128.0(4) . . . . ? O22 Ti2 O27 Ti2A 59.4(8) . . . . ? O22 Ti2 O017 Ti2A 83.6(15) . . . . ? O25 Ti1 O33 C01A 79.2(3) . . . . ? O25 Ti1 O32 C01O 160.2(4) . . . . ? O25 Ti3 O24 C02U -128.2(4) . . . . ? O25 Ti3 O24 Ti3A 50(5) . . . . ? O25 Ti3 O23 C05E -103.7(9) . . . . ? O25 Ti3 O23 Ti3A 82(3) . . . . ? O25 Ti2 O27 C03G 158.4(4) . . . . ? O25 Ti2 O27 Ti2A -14.2(9) . . . . ? O25 Ti2 O017 Ti2A -175(2) . . . . ? O31 Ti1 O33 C01A -119.5(3) . . . . ? O31 Ti1 O25 Ti3 170.6(4) . . . . ? O31 Ti1 O25 Ti2 37.9(3) . . . . ? O31 Ti1 O25 Ti2A 24.7(8) . . . . ? O31 Ti1 O25 Ti3A -170(2) . . . . ? O31 Ti1 O32 C01O 0.8(4) . . . . ? O11 Ti5 O10 Ti7 40.4(3) . . . . ? O11 Ti5 O10 Ti6 -100.06(15) . . . . ? O11 Ti5 O12 C02I -25.7(3) . . . . ? O10 Ti5 O11 C02A 161.2(4) . . . . ? O10 Ti5 O12 C02I 77.9(3) . . . . ? O10 Ti7 O9 C02V -126.8(4) . . . . ? O10 Ti7 O4 C24 -109.4(19) . . . . ? O10 Ti6 O7 Ti8 -163.3(3) . . . . ? O10 Ti6 O7 Ti7 -18.87(11) . . . . ? O10 Ti6 O14 C03A 7.5(12) . . . . ? O12 Ti5 O11 C02A -93.3(5) . . . . ? O12 Ti5 O10 Ti7 -56.0(3) . . . . ? O12 Ti5 O10 Ti6 163.50(13) . . . . ? O00S Ti4 O20 C01B -24.9(3) . . . . ? O00S Ti4 O22 Ti3 -89.7(2) . . . . ? O00S Ti4 O22 Ti2 41.6(4) . . . . ? O00S Ti4 O22 Ti2A 64.4(18) . . . . ? O00S Ti4 O22 Ti3A -99.7(11) . . . . ? O00S C023 C02Z C03J -178.3(4) . . . . ? O00S C023 C02Z C04F 3.4(6) . . . . ? O26 Ti1 O25 Ti3 127.6(4) . . . . ? O26 Ti1 O25 Ti2 -5.0(2) . . . . ? O26 Ti1 O25 Ti2A -18.3(8) . . . . ? O26 Ti1 O25 Ti3A 147(2) . . . . ? O26 Ti1 O32 C01O 84.3(4) . . . . ? O26 Ti2 O27 C03G 86.7(5) . . . . ? O26 Ti2 O27 Ti2A -85.9(11) . . . . ? O26 Ti2 O017 Ti2A -105.1(17) . . . . ? O26 C02M C03B C02Y 2.4(6) . . . . ? O26 C02M C03B C04J -178.9(4) . . . . ? O26 C02M C03M C03W -3.1(7) . . . . ? O26 C02M C03M C04V 179.1(5) . . . . ? O32 Ti1 O33 C01A -28.5(3) . . . . ? O32 Ti1 O25 Ti3 42.2(4) . . . . ? O32 Ti1 O25 Ti2 -90.5(2) . . . . ? O32 Ti1 O25 Ti2A -103.8(8) . . . . ? O32 Ti1 O25 Ti3A 62(2) . . . . ? O32 C01O C01U C02S -7.7(6) . . . . ? O32 C01O C01U C02X -179.4(3) . . . . ? O32 C01O C02N C03I 178.5(4) . . . . ? O32 C01O C02N C03W 3.3(5) . . . . ? O6 Ti8 O7 Ti7 -2.29(12) . . . . ? O6 Ti8 O7 Ti6 140.7(3) . . . . ? O6 Ti8 O5 C03L 84.7(5) . . . . ? O6 Ti7 O9 C02V 83.4(4) . . . . ? O6 Ti7 O4 C24 59.2(19) . . . . ? O6 C043 C04H C04I -2.0(7) . . . . ? O6 C043 C04H C04Q 175.3(4) . . . . ? O21 Ti4 O22 Ti3 -4.14(19) . . . . ? O21 Ti4 O22 Ti2 127.1(3) . . . . ? O21 Ti4 O22 Ti2A 149.9(18) . . . . ? O21 Ti4 O22 Ti3A -14.1(11) . . . . ? O21 Ti4 O00S C023 83.5(4) . . . . ? O21 Ti3 O24 C02U 81.4(4) . . . . ? O21 Ti3 O24 Ti3A -101(5) . . . . ? O21 Ti3 O23 C05E 68.0(9) . . . . ? O21 Ti3 O23 Ti3A -107(3) . . . . ? O21 C031 C03H C03D 6.3(7) . . . . ? O21 C031 C03H C04K -174.6(4) . . . . ? O21 C031 C042 C04F -6.6(7) . . . . ? O21 C031 C042 C04R 173.9(4) . . . . ? O5 Ti8 O8 C01Z -21.1(3) . . . . ? O5 Ti8 O7 Ti7 -85.27(15) . . . . ? O5 Ti8 O7 Ti6 57.7(3) . . . . ? O5 C03L C03O C04I 5.3(7) . . . . ? O5 C03L C03O C04L -178.3(4) . . . . ? O9 Ti7 O4 C24 154.5(19) . . . . ? O24 Ti3 O23 C05E 162.3(9) . . . . ? O24 Ti3 O23 Ti3A -12(3) . . . . ? O4 Ti7 O9 C02V -18.0(4) . . . . ? O27 Ti2 O017 Ti2A -12.0(15) . . . . ? O23 Ti3 O24 C02U -19.1(5) . . . . ? O23 Ti3 O24 Ti3A 159(5) . . . . ? O14 Ti6 O7 Ti8 40.3(4) . . . . ? O14 Ti6 O7 Ti7 -175.2(2) . . . . ? O017 Ti2 O27 C03G -15.9(4) . . . . ? O017 Ti2 O27 Ti2A 171.5(10) . . . . ? O2 Ti7 O4 C24 -25.8(19) . . . . ? C01A C01S C02R C020 147.7(4) . . . . ? C01A C01S C03R C03F 1.7(7) . . . . ? C01A C01Y C02S C01U -97.8(5) . . . . ? C01A C01Y C02W C03F 0.5(7) . . . . ? C01B C01H C01V C01D -96.3(5) . . . . ? C01B C01H C02B C022 -0.2(6) . . . . ? C01B C01J C01R C022 2.1(6) . . . . ? C01B C01J C01X C01L 144.7(4) . . . . ? C01C C01F C02L C02F -179.1(4) . . . . ? C01C C01F C02L C02T -2.2(6) . . . . ? C01D C023 C02Z C03J 4.9(6) . . . . ? C01D C023 C02Z C04F -173.5(4) . . . . ? O15 Ti6 O7 Ti8 114.5(3) . . . . ? O15 Ti6 O7 Ti7 -101.02(14) . . . . ? O15 Ti6 O14 C03A 33.7(9) . . . . ? C01F C01C C01Q C01I -103.9(5) . . . . ? C01F C01C C039 C037 -1.2(7) . . . . ? C01F C02L C02T C037 -0.7(7) . . . . ? C01G C02F C02L C01F -94.3(5) . . . . ? C01G C02F C02L C02T 88.8(5) . . . . ? C01H C01B C01J C01R -3.4(6) . . . . ? C01H C01B C01J C01X 171.9(3) . . . . ? C01I C033 C03V C23 3.6(9) . . . . ? C01I C033 C03V C19 -178.7(7) . . . . ? C01J C01B C01H C01V -169.8(4) . . . . ? C01J C01B C01H C02B 2.5(5) . . . . ? C01J C01R C022 C02B 0.1(7) . . . . ? C01J C01R C022 C04N 178.1(4) . . . . ? C01K C029 C034 C01Z 143.9(4) . . . . ? C01K C029 C034 C03S -41.8(6) . . . . ? C01K C23 C03V C033 -4.3(9) . . . . ? C01K C23 C03V C19 177.9(7) . . . . ? C01L C028 C032 C03K -4.1(7) . . . . ? C01L C028 C032 C049 175.4(5) . . . . ? C01M C01N C02V O9 -5.9(6) . . . . ? C01M C01N C02V C025 179.5(4) . . . . ? C01M C01N C03N C045 -178.5(5) . . . . ? C01M C01T C02I O12 -2.0(6) . . . . ? C01M C01T C02I C027 176.1(4) . . . . ? C01M C01T C02J C02D -173.2(4) . . . . ? C01N C01M C01T C02I 144.3(4) . . . . ? C01N C01M C01T C02J -40.5(6) . . . . ? C01N C03N C045 C03Y -1.3(9) . . . . ? C01N C03N C045 C04W 178.9(6) . . . . ? C01O C01U C02S C01Y 55.5(6) . . . . ? C01O C01U C02X C02Q 0.8(6) . . . . ? C01O C02N C03I C02Q 1.1(7) . . . . ? C01O C02N C03W C03M 88.6(5) . . . . ? C01Q C01C C01F O13 1.3(6) . . . . ? C01Q C01C C01F C02L -178.5(4) . . . . ? C01Q C01C C039 C037 -179.7(4) . . . . ? C01Q C01I C033 C03V -175.5(5) . . . . ? C01Q C01I C03A O14 -11.7(7) . . . . ? C01Q C01I C03A C01K 170.8(4) . . . . ? C01R C01J C01X C01L -40.2(5) . . . . ? C01R C022 C02B C01H -1.1(7) . . . . ? C01R C022 C04N C05G -117.4(6) . . . . ? C01R C022 C04N C063 132.4(7) . . . . ? C01R C022 C04N C066 -6.5(9) . . . . ? C01S C01A C01Y C02S -169.7(4) . . . . ? C01S C01A C01Y C02W 3.2(6) . . . . ? C01T C01M C01N C02V -103.3(5) . . . . ? C01T C01M C01N C03N 77.7(6) . . . . ? C01U C01O C02N C03I 1.5(6) . . . . ? C01U C01O C02N C03W -173.7(4) . . . . ? C01V C01D C023 O00S -9.8(6) . . . . ? C01V C01D C023 C02Z 167.0(4) . . . . ? C01V C01D C036 C024 -170.0(4) . . . . ? C01V C01H C02B C022 172.3(4) . . . . ? C01X C01J C01R C022 -173.1(4) . . . . ? C01X C01L C028 C032 179.4(4) . . . . ? C01X C01L C03G O27 -3.6(6) . . . . ? C01X C01L C03G C02G -177.1(4) . . . . ? C01Y C01A C01S C02R 171.3(4) . . . . ? C01Y C01A C01S C03R -4.2(6) . . . . ? C01Y C02W C03F C03R -2.9(8) . . . . ? C01Y C02W C03F C04C 179.3(5) . . . . ? C01Z C02C C02O C026 -98.8(6) . . . . ? C01Z C02C C04G C04B -0.9(8) . . . . ? C01Z C034 C03S C04B 1.4(7) . . . . ? C020 C02P C03T C044 180.0(5) . . . . ? C020 C02P C03T C35 -1.0(8) . . . . ? C021 C01G C02A O11 -176.0(3) . . . . ? C021 C01G C02A C01P 7.1(6) . . . . ? C021 C01G C02F C02L -93.1(5) . . . . ? C021 C01W C02K C01P 3.4(7) . . . . ? C021 C01W C040 C051 -173.1(5) . . . . ? C021 C01W C040 C056 66.0(6) . . . . ? C021 C01W C040 C059 -54.2(7) . . . . ? C023 C01D C01V C01H 55.6(6) . . . . ? C023 C01D C036 C024 2.1(6) . . . . ? C023 C02Z C03J C024 -2.4(7) . . . . ? C023 C02Z C04F C042 90.5(5) . . . . ? C025 C03Y C045 C03N -1.0(9) . . . . ? C025 C03Y C045 C04W 178.9(6) . . . . ? C026 C03L C03O C04I -172.9(4) . . . . ? C026 C03L C03O C04L 3.5(7) . . . . ? C026 C03U C048 C04L 2.1(9) . . . . ? C026 C03U C048 C04Z 179.4(6) . . . . ? C028 C01L C01X C01J 78.2(5) . . . . ? C028 C01L C03G O27 172.8(4) . . . . ? C028 C01L C03G C02G -0.7(6) . . . . ? C028 C032 C03K C02G 3.2(7) . . . . ? C028 C032 C049 C8 -55.2(9) . . . . ? C028 C032 C049 C9 61.0(8) . . . . ? C028 C032 C049 C7 -178.4(9) . . . . ? C028 C032 C049 C34 124.5(12) . . . . ? C028 C032 C049 C37 -6.4(15) . . . . ? C028 C032 C049 C36 -132.2(15) . . . . ? C029 C01K C23 C03V 175.7(5) . . . . ? C029 C01K C03A O14 12.3(7) . . . . ? C029 C01K C03A C01I -170.2(4) . . . . ? C029 C034 C03S C04B -173.1(5) . . . . ? C02A C01G C021 C01W -1.1(6) . . . . ? C02A C01G C02F C02L 88.6(5) . . . . ? C02A C01P C02K C01W 2.1(6) . . . . ? C02A C01P C03E C027 60.0(6) . . . . ? C02B C01H C01V C01D 91.7(5) . . . . ? C02B C022 C04N C05G 60.5(6) . . . . ? C02B C022 C04N C063 -49.7(8) . . . . ? C02B C022 C04N C066 171.5(7) . . . . ? C02C C01Z C034 C029 169.5(4) . . . . ? C02C C01Z C034 C03S -5.0(6) . . . . ? O1 Ti6 O7 Ti8 -58.6(3) . . . . ? O1 Ti6 O7 Ti7 85.83(16) . . . . ? O1 Ti6 O14 C03A -150.2(9) . . . . ? C02F C01G C021 C01W -179.5(4) . . . . ? C02F C01G C02A O11 2.3(5) . . . . ? C02F C01G C02A C01P -174.5(4) . . . . ? C02F C02L C02T C037 176.4(4) . . . . ? C02G C02Y C03B C02M -99.1(5) . . . . ? C02G C02Y C03B C04J 82.2(6) . . . . ? C02H C03D C03H C031 -103.7(5) . . . . ? C02H C03D C03H C04K 77.2(6) . . . . ? C02I C01T C02J C02D 2.0(6) . . . . ? C02I C027 C030 C02D 1.7(7) . . . . ? C02I C027 C03E C01P -93.9(5) . . . . ? C02J C01T C02I O12 -177.4(4) . . . . ? C02J C01T C02I C027 0.7(6) . . . . ? C02J C02D C030 C027 0.8(7) . . . . ? C02J C02D C1 C3 132.5(6) . . . . ? C02J C02D C1 C2 -122.1(6) . . . . ? C02J C02D C1 C4 1.2(9) . . . . ? C02K C01P C02A O11 175.7(4) . . . . ? C02K C01P C02A C01G -7.6(6) . . . . ? C02K C01P C03E C027 -129.7(4) . . . . ? C02K C01W C021 C01G -3.9(7) . . . . ? C02K C01W C040 C051 8.4(7) . . . . ? C02K C01W C040 C056 -112.5(6) . . . . ? C02K C01W C040 C059 127.3(6) . . . . ? C02L C02T C037 C039 2.5(8) . . . . ? C02L C02T C037 C041 -177.6(5) . . . . ? C02M C03B C04J C057 -1.6(9) . . . . ? C02M C03M C03W C02N -93.4(5) . . . . ? C02M C03M C04V C057 1.2(9) . . . . ? C02N C01O C01U C02S 169.3(4) . . . . ? C02N C01O C01U C02X -2.4(6) . . . . ? C02O C026 C03L O5 -10.5(6) . . . . ? C02O C026 C03L C03O 167.7(4) . . . . ? C02O C026 C03U C048 -170.8(5) . . . . ? C02O C02C C04G C04B 172.3(5) . . . . ? C02P C020 C02R C01S 80.6(5) . . . . ? C02P C020 C02U O24 173.2(4) . . . . ? C02P C020 C02U C02H -0.8(6) . . . . ? C02P C03T C044 C22 -15.2(10) . . . . ? C02P C03T C044 C20 -133.4(7) . . . . ? C02P C03T C044 C21 108.2(7) . . . . ? C02P C03T C35 C02H 0.0(8) . . . . ? C02R C01S C03R C03F -173.6(4) . . . . ? C02R C020 C02P C03T 177.8(4) . . . . ? C02R C020 C02U O24 -3.2(6) . . . . ? C02R C020 C02U C02H -177.2(4) . . . . ? C02S C01U C02X C02Q -171.1(4) . . . . ? C02S C01Y C02W C03F 173.4(4) . . . . ? C02T C037 C039 C01C -1.6(7) . . . . ? C02T C037 C041 C04D 177.4(5) . . . . ? C02T C037 C041 C04E -62.0(7) . . . . ? C02T C037 C041 C04P 58.7(7) . . . . ? C02U O24 Ti3A Ti4 116.6(10) . . . . ? C02U O24 Ti3A O22 151.8(8) . . . . ? C02U O24 Ti3A O25 -122.4(11) . . . . ? C02U O24 Ti3A O21 75.5(13) . . . . ? C02U O24 Ti3A O23 -16.6(11) . . . . ? C02U O24 Ti3A Ti2A -161.8(6) . . . . ? C02U C020 C02P C03T 1.4(7) . . . . ? C02U C020 C02R C01S -103.1(5) . . . . ? C02U C02H C03D C03H 87.5(5) . . . . ? C02U C02H C35 C03T 0.6(7) . . . . ? C02V C01N C03N C045 2.4(8) . . . . ? C02V C025 C03P C035 87.9(5) . . . . ? C02V C025 C03Y C045 1.9(8) . . . . ? C02W C01Y C02S C01U 89.6(5) . . . . ? C02W C03F C03R C01S 1.8(8) . . . . ? C02W C03F C04C C05M -57.3(8) . . . . ? C02W C03F C04C C05Q 62.5(7) . . . . ? C02W C03F C04C C062 -177.1(6) . . . . ? C02X C01U C02S C01Y -133.0(4) . . . . ? C02X C02Q C03I C02N -2.5(7) . . . . ? C02X C02Q C047 C05A 10.3(8) . . . . ? C02X C02Q C047 C05D -113.7(6) . . . . ? C02X C02Q C047 C05F 126.9(6) . . . . ? C02Y C02G C03G O27 3.2(6) . . . . ? C02Y C02G C03G C01L 176.9(4) . . . . ? C02Y C02G C03K C032 -178.2(4) . . . . ? C02Y C03B C04J C057 177.1(6) . . . . ? C030 C027 C02I O12 175.6(4) . . . . ? C030 C027 C02I C01T -2.5(6) . . . . ? C030 C027 C03E C01P 95.5(5) . . . . ? C030 C02D C02J C01T -2.8(7) . . . . ? C030 C02D C1 C3 -49.3(8) . . . . ? C030 C02D C1 C2 56.1(7) . . . . ? C030 C02D C1 C4 179.4(7) . . . . ? C031 C03H C04K C04U 1.1(8) . . . . ? C031 C042 C04F C02Z -88.3(5) . . . . ? C031 C042 C04R C04U 0.2(8) . . . . ? C033 C01I C01Q C01C -106.9(5) . . . . ? C033 C01I C03A O14 171.3(5) . . . . ? C033 C01I C03A C01K -6.2(7) . . . . ? C033 C03V C19 C5 131.4(12) . . . . ? C033 C03V C19 C15 -9.4(16) . . . . ? C033 C03V C19 C6 -113.7(10) . . . . ? C033 C03V C19 C31 -177(2) . . . . ? C033 C03V C19 C32 -54.0(17) . . . . ? C033 C03V C19 C33 53.0(12) . . . . ? C034 C01Z C02C C02O -168.3(4) . . . . ? C034 C01Z C02C C04G 4.8(7) . . . . ? C034 C03S C04B C04G 2.3(8) . . . . ? C034 C03S C04B C04S -179.7(5) . . . . ? C035 C043 C04H C04I 178.0(4) . . . . ? C035 C043 C04H C04Q -4.7(7) . . . . ? C035 C04M C04O C04Q -3.5(9) . . . . ? C035 C04M C04O C05O 175.4(7) . . . . ? C036 C01D C01V C01H -132.8(4) . . . . ? C036 C01D C023 O00S 178.5(3) . . . . ? C036 C01D C023 C02Z -4.7(6) . . . . ? C036 C024 C03J C02Z 0.0(7) . . . . ? C036 C024 C046 C04Y -177.1(5) . . . . ? C036 C024 C046 C053 62.0(6) . . . . ? C036 C024 C046 C058 -56.3(7) . . . . ? C23 C01K C029 C034 96.8(5) . . . . ? C23 C01K C03A O14 -172.0(5) . . . . ? C23 C01K C03A C01I 5.5(7) . . . . ? C23 C03V C19 C5 -50.9(15) . . . . ? C23 C03V C19 C15 168.3(11) . . . . ? C23 C03V C19 C6 64.0(10) . . . . ? C23 C03V C19 C31 0(2) . . . . ? C23 C03V C19 C32 123.7(14) . . . . ? C23 C03V C19 C33 -129.3(10) . . . . ? C039 C01C C01F O13 -177.2(4) . . . . ? C039 C01C C01F C02L 3.1(6) . . . . ? C039 C01C C01Q C01I 74.6(5) . . . . ? C039 C037 C041 C04D -2.7(8) . . . . ? C039 C037 C041 C04E 117.9(6) . . . . ? C039 C037 C041 C04P -121.4(6) . . . . ? C03A C01I C01Q C01C 76.2(5) . . . . ? C03A C01I C033 C03V 1.5(8) . . . . ? C03A C01K C029 C034 -87.7(5) . . . . ? C03A C01K C23 C03V -0.1(8) . . . . ? C03B C02M C03M C03W 175.7(4) . . . . ? C03B C02M C03M C04V -2.1(7) . . . . ? C03B C04J C057 C04V 0.8(11) . . . . ? C03B C04J C057 C06A 179.4(9) . . . . ? C03D C02H C02U O24 5.1(6) . . . . ? C03D C02H C02U C020 179.1(4) . . . . ? C03D C02H C35 C03T -178.7(5) . . . . ? C03D C03H C04K C04U -179.7(5) . . . . ? C03E C01P C02A O11 -13.6(6) . . . . ? C03E C01P C02A C01G 163.2(4) . . . . ? C03E C01P C02K C01W -168.8(4) . . . . ? C03E C027 C02I O12 4.7(6) . . . . ? C03E C027 C02I C01T -173.3(4) . . . . ? C03E C027 C030 C02D 172.9(4) . . . . ? C03G O27 Ti2A Ti1 112.5(11) . . . . ? C03G O27 Ti2A Cl09 -30.3(18) . . . . ? C03G O27 Ti2A O22 -114.7(11) . . . . ? C03G O27 Ti2A O25 149.1(10) . . . . ? C03G O27 Ti2A O26 69.4(11) . . . . ? C03G O27 Ti2A O017 -16.6(6) . . . . ? C03G O27 Ti2A Ti3A -156.8(9) . . . . ? C03G C01L C01X C01J -105.5(5) . . . . ? C03G C01L C028 C032 2.9(6) . . . . ? C03G C02G C02Y C03B 90.2(5) . . . . ? C03G C02G C03K C032 -1.1(7) . . . . ? C03H C031 C042 C04F 174.4(4) . . . . ? C03H C031 C042 C04R -5.1(7) . . . . ? C03H C04K C04U C04R -5.8(9) . . . . ? C03H C04K C04U C050 175.1(5) . . . . ? C03I C02N C03W C03M -86.6(5) . . . . ? C03I C02Q C02X C01U 1.6(7) . . . . ? C03I C02Q C047 C05A -174.3(5) . . . . ? C03I C02Q C047 C05D 61.6(7) . . . . ? C03I C02Q C047 C05F -57.7(7) . . . . ? C03J C024 C036 C01D 0.2(6) . . . . ? C03J C024 C046 C04Y 2.1(7) . . . . ? C03J C024 C046 C053 -118.9(6) . . . . ? C03J C024 C046 C058 122.8(6) . . . . ? C03J C02Z C04F C042 -87.8(5) . . . . ? C03K C02G C02Y C03B -92.8(5) . . . . ? C03K C02G C03G O27 -173.9(4) . . . . ? C03K C02G C03G C01L -0.2(6) . . . . ? C03K C032 C049 C8 124.3(8) . . . . ? C03K C032 C049 C9 -119.5(7) . . . . ? C03K C032 C049 C7 1.1(10) . . . . ? C03K C032 C049 C34 -56.0(13) . . . . ? C03K C032 C049 C37 173.1(14) . . . . ? C03K C032 C049 C36 47.3(16) . . . . ? C03L C026 C02O C02C 58.9(6) . . . . ? C03L C026 C03U C048 1.3(8) . . . . ? C03L C03O C04I C04H 86.2(6) . . . . ? C03L C03O C04L C048 0.2(8) . . . . ? C03M C02M C03B C02Y -176.4(4) . . . . ? C03M C02M C03B C04J 2.3(7) . . . . ? C03M C04V C057 C04J -0.6(11) . . . . ? C03M C04V C057 C06A -179.3(9) . . . . ? C03N C01N C02V O9 173.3(4) . . . . ? C03N C01N C02V C025 -1.4(7) . . . . ? C03N C045 C04W C26 158.4(9) . . . . ? C03N C045 C04W C25 -52.9(12) . . . . ? C03N C045 C04W C27 53.9(10) . . . . ? C03P C025 C02V O9 5.6(6) . . . . ? C03P C025 C02V C01N -179.7(4) . . . . ? C03P C025 C03Y C045 -179.1(5) . . . . ? C03P C035 C043 O6 2.8(6) . . . . ? C03P C035 C043 C04H -177.2(4) . . . . ? C03P C035 C04M C04O -178.5(5) . . . . ? C03R C01S C02R C020 -37.0(6) . . . . ? C03R C03F C04C C05M 125.1(7) . . . . ? C03R C03F C04C C05Q -115.1(7) . . . . ? C03R C03F C04C C062 5.2(9) . . . . ? C03S C04B C04G C02C -2.6(9) . . . . ? C03S C04B C04S C05V -118.8(8) . . . . ? C03S C04B C04S C06B 119.8(8) . . . . ? C03S C04B C04S C06F -0.6(10) . . . . ? C03U C026 C02O C02C -129.4(5) . . . . ? C03U C026 C03L O5 177.5(4) . . . . ? C03U C026 C03L C03O -4.3(7) . . . . ? C03U C048 C04L C03O -3.0(10) . . . . ? C03U C048 C04Z C10 -110.4(11) . . . . ? C03U C048 C04Z C06J 16.0(12) . . . . ? C03U C048 C04Z C06K 125.8(7) . . . . ? C03U C048 C04Z C28 57(2) . . . . ? C03U C048 C04Z C29 -60.7(11) . . . . ? C03U C048 C04Z C30 -153.8(11) . . . . ? C03W C02N C03I C02Q 176.2(4) . . . . ? C03W C03M C04V C057 -176.7(6) . . . . ? C1 C02D C02J C01T 175.4(4) . . . . ? C1 C02D C030 C027 -177.4(4) . . . . ? C03Y C025 C02V O9 -175.4(4) . . . . ? C03Y C025 C02V C01N -0.7(7) . . . . ? C03Y C025 C03P C035 -91.1(5) . . . . ? C03Y C045 C04W C26 -21.5(12) . . . . ? C03Y C045 C04W C25 127.3(9) . . . . ? C03Y C045 C04W C27 -126.0(9) . . . . ? C040 C01W C021 C01G 177.5(4) . . . . ? C040 C01W C02K C01P -178.1(4) . . . . ? C041 C037 C039 C01C 178.6(5) . . . . ? C042 C031 C03H C03D -174.7(4) . . . . ? C042 C031 C03H C04K 4.5(7) . . . . ? C042 C04R C04U C04K 5.1(9) . . . . ? C042 C04R C04U C050 -175.8(6) . . . . ? C043 C035 C03P C025 -100.1(5) . . . . ? C043 C035 C04M C04O 1.3(8) . . . . ? C043 C04H C04I C03O -91.0(6) . . . . ? C043 C04H C04Q C04O 2.4(8) . . . . ? C044 C03T C35 C02H 179.0(5) . . . . ? C046 C024 C036 C01D 179.4(4) . . . . ? C046 C024 C03J C02Z -179.2(4) . . . . ? C047 C02Q C02X C01U 176.9(5) . . . . ? C047 C02Q C03I C02N -178.2(5) . . . . ? C049 C032 C03K C02G -176.4(5) . . . . ? C04C C03F C03R C01S 179.5(5) . . . . ? C04F C02Z C03J C024 175.9(4) . . . . ? C04F C042 C04R C04U -179.3(5) . . . . ? C04G C02C C02O C026 88.3(6) . . . . ? C04G C04B C04S C05V 59.2(9) . . . . ? C04G C04B C04S C06B -62.3(9) . . . . ? C04G C04B C04S C06F 177.3(8) . . . . ? C04I C03O C04L C048 176.6(5) . . . . ? C04I C04H C04Q C04O 179.8(6) . . . . ? C04J C057 C06A C17 10.5(17) . . . . ? C04J C057 C06A C18 -144.2(10) . . . . ? C04J C057 C06A C16 112.2(9) . . . . ? C04K C04U C050 C05I 174.3(6) . . . . ? C04K C04U C050 C05N 51.4(8) . . . . ? C04K C04U C050 C05X -70.1(9) . . . . ? C04L C03O C04I C04H -90.0(6) . . . . ? C04L C048 C04Z C10 66.8(12) . . . . ? C04L C048 C04Z C06J -166.8(9) . . . . ? C04L C048 C04Z C06K -57.1(9) . . . . ? C04L C048 C04Z C28 -126(2) . . . . ? C04L C048 C04Z C29 116.5(10) . . . . ? C04L C048 C04Z C30 23.3(13) . . . . ? C04M C035 C03P C025 79.7(5) . . . . ? C04M C035 C043 O6 -177.1(4) . . . . ? C04M C035 C043 C04H 2.9(7) . . . . ? C04M C04O C04Q C04H 1.6(10) . . . . ? C04M C04O C05O C13 44.6(12) . . . . ? C04M C04O C05O C11 178.3(8) . . . . ? C04M C04O C05O C12 -66.5(10) . . . . ? C04N C022 C02B C01H -179.1(4) . . . . ? C04Q C04H C04I C03O 91.7(6) . . . . ? C04Q C04O C05O C13 -136.6(9) . . . . ? C04Q C04O C05O C11 -2.9(12) . . . . ? C04Q C04O C05O C12 112.4(9) . . . . ? C04R C042 C04F C02Z 91.2(6) . . . . ? C04R C04U C050 C05I -4.8(10) . . . . ? C04R C04U C050 C05N -127.6(8) . . . . ? C04R C04U C050 C05X 110.8(9) . . . . ? C04S C04B C04G C02C 179.4(6) . . . . ? C04V C03M C03W C02N 84.3(6) . . . . ? C04V C057 C06A C17 -170.9(10) . . . . ? C04V C057 C06A C18 34.4(17) . . . . ? C04V C057 C06A C16 -69.2(11) . . . . ? C04Z C048 C04L C03O 179.8(6) . . . . ? C05O C04O C04Q C04H -177.3(6) . . . . ? Ti2A Ti1 O33 C01A 98.8(6) . . . . ? Ti2A Ti1 O25 Ti3 145.9(9) . . . . ? Ti2A Ti1 O25 Ti2 13.3(6) . . . . ? Ti2A Ti1 O25 Ti3A 165(2) . . . . ? Ti2A Ti1 O32 C01O 121.2(4) . . . . ? Ti2A O25 Ti3A Ti4 -7.8(16) . . . . ? Ti2A O25 Ti3A Cl09 63.9(9) . . . . ? Ti2A O25 Ti3A O22 -7.3(13) . . . . ? Ti2A O25 Ti3A O21 19(4) . . . . ? Ti2A O25 Ti3A O24 -125.9(13) . . . . ? Ti2A O25 Ti3A O23 133.6(11) . . . . ? Ti2A O26 C02M C03B 68.2(10) . . . . ? Ti2A O26 C02M C03M -113.0(9) . . . . ? Ti2A O27 C03G C01L 102.7(6) . . . . ? Ti2A O27 C03G C02G -83.6(7) . . . . ? Ti3A Ti4 O20 C01B 100.8(10) . . . . ? Ti3A Ti4 O22 Ti3 10.0(10) . . . . ? Ti3A Ti4 O22 Ti2 141.3(12) . . . . ? Ti3A Ti4 O22 Ti2A 164(2) . . . . ? Ti3A Ti4 O00S C023 119.3(5) . . . . ? Ti3A O22 Ti2A Ti1 -7.9(15) . . . . ? Ti3A O22 Ti2A Cl09 65.8(11) . . . . ? Ti3A O22 Ti2A O25 -7.3(13) . . . . ? Ti3A O22 Ti2A O26 33(3) . . . . ? Ti3A O22 Ti2A O27 -137.7(15) . . . . ? Ti3A O22 Ti2A O017 132.8(11) . . . . ? Ti3A O21 C031 C03H 68.6(13) . . . . ? Ti3A O21 C031 C042 -110.4(13) . . . . ? Ti3A O24 C02U C020 101.5(9) . . . . ? Ti3A O24 C02U C02H -84.6(9) . . . . ? Ti3A O23 C05E C05H 100.2(18) . . . . ? Ti3A O23 C05E C05S -133.6(17) . . . . ? C35 C02H C02U O24 -174.2(4) . . . . ? C35 C02H C02U C020 -0.2(7) . . . . ? C35 C02H C03D C03H -93.2(5) . . . . ? C35 C03T C044 C22 165.8(8) . . . . ? C35 C03T C044 C20 47.7(8) . . . . ? C35 C03T C044 C21 -70.8(8) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 -0.131 0.250 531.5 218.2 ? 2 0.000 0.131 0.750 531.5 218.1 ? 3 -0.894 -0.856 -0.616 10469.0 3684.8 ? 4 0.127 0.014 0.494 12.9 0.0 ? 5 0.127 -0.014 0.994 12.9 0.0 ? 6 0.215 0.015 0.258 24.6 0.0 ? 7 0.215 -0.015 0.758 24.6 0.0 ? 8 0.237 0.303 0.967 19.5 0.0 ? 9 0.237 0.697 0.467 19.5 0.0 ? 10 0.230 0.354 0.780 8.9 0.0 ? 11 0.230 0.646 0.280 8.9 0.0 ? 12 0.263 0.197 0.033 19.5 0.0 ? 13 0.263 0.803 0.533 19.5 0.0 ? 14 0.285 0.485 0.742 24.6 0.0 ? 15 0.285 0.515 0.242 24.6 0.0 ? 16 0.270 0.146 0.220 8.9 0.0 ? 17 0.270 0.854 0.720 8.9 0.0 ? 18 0.373 0.486 0.506 12.9 0.0 ? 19 0.373 0.514 0.006 12.9 0.0 ? 20 0.500 0.369 0.250 531.5 216.4 ? 21 0.500 0.631 0.750 531.5 216.3 ? 22 0.627 0.486 0.994 12.9 0.0 ? 23 0.627 0.514 0.494 12.9 0.0 ? 24 0.715 0.485 0.758 24.6 0.0 ? 25 0.715 0.515 0.258 24.6 0.0 ? 26 0.737 0.197 0.467 19.5 0.0 ? 27 0.737 0.803 0.967 19.5 0.0 ? 28 0.730 0.146 0.280 8.9 0.0 ? 29 0.730 0.854 0.780 8.9 0.0 ? 30 0.763 0.303 0.533 19.5 0.0 ? 31 0.763 0.697 0.033 19.5 0.0 ? 32 0.785 0.015 0.242 24.6 0.0 ? 33 0.785 -0.015 0.742 24.6 0.0 ? 34 0.770 0.354 0.720 8.9 0.0 ? 35 0.770 0.646 0.220 8.9 0.0 ? 36 0.873 -0.014 0.506 12.9 0.0 ? 37 0.873 0.014 0.006 12.9 0.0 ? _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 20210423hL_0m_a.res in C2/c REM Old TITL 20210423hL_0m in C2/c REM SHELXT solution in C2/c REM R1 0.310, Rweak 0.018, Alpha 0.050, Orientation as input REM Formula found by SHELXT: C189 Cl N20 O29 Ti8 CELL 1.34139 53.3035 19.9467 50.6446 90 121.288 90 ZERR 4 0.0023 0.0008 0.0021 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Cl N O Ti DISP C 0.0148 0.007 57.7477 DISP Cl 0.3294 0.5404 4086.1782 DISP H -0 0 0.6481 DISP N 0.0253 0.0136 110.5121 DISP O 0.0412 0.025 193.9543 DISP Ti 0.361 1.4673 10201.4098 UNIT 1584 1936 8 16 272 64 ISOR 0.01 0.02 C15 C5 C6 C7 C8 C9 C4 C14 C10 C16 C25 C26 C22 C28 C29 C30 = C31 C32 C33 C34 C37 C36 C24 C12 C11 C3 C16 C17 C18 C2 C3 C4 C16 C17 C18 DFIX 1.45 0.01 C14 C24 DFIX 1.45 0.01 C054 C05L SIMU 0.01 0.02 2 C1 C2 C3 C4 DFIX 2.5 0.01 C16 C18 L.S. 20 PLAN 20 TEMP -179.15 CONF BOND $H LIST 6 MORE -1 ABIN fmap 2 acta OMIT -5 3 5 OMIT -1 3 2 OMIT -1 1 3 OMIT -3 3 1 OMIT -10 2 26 OMIT -32 4 10 OMIT 4 10 1 OMIT -6 0 8 OMIT 8 8 8 OMIT 1 1 7 OMIT -5 1 16 OMIT -20 6 7 OMIT -24 4 5 OMIT 8 0 0 OMIT 5 1 4 OMIT -8 6 7 OMIT -6 4 5 OMIT -1 7 9 OMIT 7 1 6 OMIT 12 10 9 OMIT -10 6 22 OMIT -17 7 22 OMIT -6 4 6 OMIT 9 1 5 OMIT -12 4 23 OMIT 6 2 0 OMIT -3 3 3 OMIT -15 9 8 OMIT -18 2 18 OMIT -7 1 5 OMIT 4 2 14 OMIT -18 0 22 OMIT 8 8 12 OMIT -35 3 16 OMIT -13 7 12 OMIT -13 1 1 OMIT -32 4 20 OMIT 14 10 4 OMIT 14 6 22 OMIT -30 2 16 OMIT -7 3 8 OMIT -35 1 19 OMIT 14 6 2 OMIT -2 6 20 OMIT -21 1 30 OMIT -18 8 5 OMIT 17 5 8 OMIT -1 9 12 OMIT 1 9 7 OMIT -8 2 16 OMIT -8 6 16 OMIT -7 5 9 OMIT 9 3 13 OMIT -13 1 26 OMIT 1 9 16 OMIT 4 8 10 OMIT 8 2 9 OMIT -30 2 24 OMIT -4 6 20 OMIT -6 4 17 OMIT 13 5 2 OMIT -5 1 1 OMIT 23 1 6 OMIT 11 1 8 OMIT -30 0 8 OMIT -4 4 3 OMIT -17 1 8 OMIT -5 3 7 OMIT 3 1 6 OMIT -1 1 7 OMIT -3 1 5 OMIT -11 3 5 OMIT 6 0 4 OMIT -7 1 3 OMIT -2 4 4 OMIT 1 3 0 OMIT 0 4 0 OMIT -7 1 17 OMIT -11 3 6 OMIT -4 2 9 OMIT -16 2 5 OMIT -7 3 7 OMIT -10 6 7 OMIT -25 1 16 OMIT -2 2 5 OMIT -19 5 26 OMIT 7 11 1 OMIT -13 13 13 OMIT 7 9 4 OMIT 2 2 4 OMIT 7 7 28 OMIT -10 2 3 OMIT -33 3 5 OMIT -12 14 4 OMIT 2 2 10 OMIT 18 4 6 OMIT -1 3 10 OMIT 2 6 22 OMIT -10 6 6 OMIT -17 3 16 OMIT -29 3 3 OMIT 3 3 0 OMIT -14 2 22 OMIT 6 2 20 OMIT 7 5 11 OMIT 6 2 30 OMIT -1 5 9 OMIT -19 1 25 OMIT -12 0 8 REM REM REM WGHT 0.200000 100.000000 FVAR 0.05535 0.64613 0.66236 0.58275 0.60457 0.67758 0.47050 FVAR 0.48964 0.78240 0.62359 0.60765 0.74143 TI8 6 0.628721 0.527388 0.901082 11.00000 0.04345 0.04973 = 0.03908 -0.00554 0.02383 0.00137 TI4 6 0.585621 0.522348 0.675553 11.00000 0.04142 0.05156 = 0.03898 -0.00444 0.02401 -0.00421 TI1 6 0.461571 0.617544 0.583804 11.00000 0.04254 0.04875 = 0.03900 0.00188 0.02096 -0.00782 TI5 6 0.645999 0.616023 0.796312 11.00000 0.04445 0.05440 = 0.04411 -0.01139 0.02809 -0.00832 TI7 6 0.643691 0.641731 0.866413 11.00000 0.06538 0.05165 = 0.05231 -0.00827 0.03943 0.00049 PART 1 TI3 6 0.541549 0.636258 0.632588 121.00000 0.04126 0.04595 = 0.04202 0.00285 0.02530 -0.00421 PART 0 TI6 6 0.638693 0.506413 0.836166 11.00000 0.08523 0.05090 = 0.06553 -0.02011 0.05758 -0.01671 PART 1 TI2 6 0.510540 0.498759 0.609918 111.00000 0.04091 0.03869 = 0.03445 -0.00598 0.02468 -0.00411 PART 0 CL09 3 0.536144 0.564535 0.586484 11.00000 0.08896 0.13792 = 0.08552 0.01780 0.05385 0.00671 O19 5 0.578579 0.556152 0.711126 11.00000 0.04299 0.04595 = 0.04492 -0.00990 0.02649 -0.00732 O18 5 0.627927 0.551082 0.711197 11.00000 0.04363 0.05814 = 0.04279 -0.00712 0.02742 -0.00634 O29 5 0.415177 0.558224 0.624297 11.00000 0.04692 0.04661 = 0.03570 0.00388 0.02362 -0.00164 O30 5 0.379816 0.555099 0.564085 11.00000 0.04287 0.05164 = 0.03606 0.00452 0.02059 -0.00259 O20 5 0.587680 0.438355 0.691654 11.00000 0.04802 0.04846 = 0.04626 -0.00746 0.02667 -0.00209 O16 5 0.603534 0.586724 0.760950 11.00000 0.04563 0.05604 = 0.04560 -0.01079 0.03023 -0.00778 O17 5 0.652712 0.585773 0.760579 11.00000 0.04190 0.06482 = 0.04244 -0.01094 0.02485 -0.00647 O8 5 0.615199 0.440941 0.896635 11.00000 0.05002 0.04769 = 0.04419 -0.00141 0.02465 0.00506 O28 5 0.452575 0.587309 0.618340 11.00000 0.04522 0.05673 = 0.03862 0.00267 0.02015 -0.01122 O33 5 0.452424 0.702277 0.590496 11.00000 0.05284 0.05186 = 0.04470 0.00041 0.02640 -0.00703 O13 5 0.655835 0.515727 0.809269 11.00000 0.05560 0.05317 = 0.05047 -0.01162 0.03566 -0.00378 O7 5 0.630057 0.541561 0.865276 11.00000 0.05006 0.04974 = 0.04636 -0.00976 0.03219 -0.00428 O22 5 0.545878 0.535823 0.647342 11.00000 0.04256 0.05240 = 0.04252 0.00144 0.02370 -0.00597 O25 5 0.500942 0.604587 0.613422 11.00000 0.04257 0.04977 = 0.04127 -0.00206 0.02248 -0.00574 O31 5 0.417099 0.587498 0.557978 11.00000 0.04366 0.05289 = 0.03484 0.00127 0.02103 -0.00567 O11 5 0.683886 0.639320 0.817492 11.00000 0.04553 0.06664 = 0.05224 -0.01754 0.03033 -0.01275 O10 5 0.637527 0.605554 0.827636 11.00000 0.04932 0.05306 = 0.04819 -0.00867 0.03061 -0.00038 O12 5 0.633891 0.701130 0.782021 11.00000 0.04950 0.05636 = 0.05808 -0.01003 0.03212 -0.01108 O00S 5 0.601994 0.494286 0.653993 11.00000 0.04210 0.07484 = 0.03995 -0.00292 0.02478 -0.00086 O26 5 0.469505 0.518218 0.575874 11.00000 0.04586 0.04427 = 0.05734 -0.00032 0.01792 -0.00868 O32 5 0.460315 0.643164 0.549270 11.00000 0.04752 0.05548 = 0.04115 0.00261 0.02400 -0.00465 O6 5 0.644164 0.626682 0.905837 11.00000 0.06154 0.05362 = 0.04716 -0.01440 0.03484 -0.00722 O21 5 0.584420 0.619980 0.660172 11.00000 0.04258 0.05492 = 0.05966 0.00369 0.02651 -0.00902 O5 5 0.665402 0.504489 0.930898 11.00000 0.04377 0.07342 = 0.04457 -0.00566 0.02294 0.00359 O9 5 0.609012 0.688446 0.847906 11.00000 0.06588 0.04716 = 0.06255 -0.00652 0.04085 0.00133 O24 5 0.538833 0.687248 0.662540 11.00000 0.05845 0.05532 = 0.06300 -0.01141 0.02794 -0.00730 O4 5 0.666023 0.713829 0.876007 11.00000 0.06651 0.08387 = 0.07104 -0.01771 0.04030 -0.01758 O27 5 0.497527 0.453265 0.632800 11.00000 0.06809 0.06211 = 0.06387 0.00648 0.02991 -0.01390 O23 5 0.542201 0.707732 0.612333 11.00000 0.06640 0.09715 = 0.07119 0.02124 0.03557 -0.00948 O14 5 0.627249 0.424529 0.827303 11.00000 0.14538 0.11596 = 0.11350 -0.07642 0.10624 -0.08185 C014 1 0.601315 0.570351 0.735983 11.00000 0.04375 0.04232 = 0.04901 -0.00428 0.02937 -0.00440 C015 1 0.426632 0.572575 0.608675 11.00000 0.04633 0.03874 = 0.03526 0.00255 0.01970 -0.00188 C016 1 0.405924 0.571671 0.573554 11.00000 0.04456 0.04144 = 0.03350 0.00039 0.01911 -0.00257 O017 5 0.518644 0.426595 0.597103 11.00000 0.07655 0.08670 = 0.07951 -0.00723 0.04556 -0.00104 O2 5 0.686775 0.593079 0.888980 11.00000 0.07071 0.09430 = 0.07284 -0.00669 0.03887 -0.00569 C019 1 0.630069 0.568590 0.735828 11.00000 0.04560 0.04781 = 0.04775 -0.00198 0.03037 -0.00364 C01A 1 0.457686 0.763319 0.582481 11.00000 0.05173 0.04508 = 0.04898 0.00168 0.02786 -0.00059 C01B 1 0.588583 0.375671 0.681426 11.00000 0.05240 0.04747 = 0.03552 0.00204 0.02310 0.00615 C01C 1 0.655637 0.414685 0.784314 11.00000 0.05666 0.05803 = 0.04726 -0.00930 0.03224 0.00579 C01D 1 0.648494 0.440736 0.677100 11.00000 0.04720 0.07201 = 0.04747 -0.01657 0.02674 -0.00194 O15 5 0.593630 0.512981 0.801265 11.00000 0.07986 0.08013 = 0.08079 -0.00778 0.04740 -0.00532 C01F 1 0.671258 0.467852 0.803906 11.00000 0.05527 0.05549 = 0.04659 -0.00885 0.03260 0.00060 C01G 1 0.726879 0.587902 0.825415 11.00000 0.04636 0.08421 = 0.04813 -0.01896 0.02840 -0.01227 C01H 1 0.613731 0.353840 0.681417 11.00000 0.05289 0.05510 = 0.04174 -0.00216 0.02537 0.00608 C01I 1 0.611336 0.358558 0.782339 11.00000 0.05353 0.04997 = 0.04982 -0.00730 0.02509 0.00776 C01J 1 0.564657 0.334059 0.672380 11.00000 0.05763 0.04862 = 0.04377 0.00066 0.02827 0.00125 C01K 1 0.598442 0.330800 0.820524 11.00000 0.05702 0.04969 = 0.05724 -0.00846 0.02835 -0.00012 C01L 1 0.509018 0.338498 0.653054 11.00000 0.06692 0.05235 = 0.06103 -0.00754 0.04490 -0.01232 C01M 1 0.602649 0.779362 0.800020 11.00000 0.05031 0.05048 = 0.05984 -0.00453 0.02893 -0.00391 AFIX 23 H01A 2 0.585868 0.795524 0.780180 11.00000 -1.20000 H01B 2 0.602600 0.729779 0.799124 11.00000 -1.20000 AFIX 0 C01N 1 0.597658 0.800149 0.825821 11.00000 0.05577 0.04986 = 0.07756 -0.00762 0.04192 -0.00531 C01O 1 0.441278 0.646560 0.518305 11.00000 0.05046 0.05952 = 0.04179 0.00400 0.02580 -0.00841 C01P 1 0.710393 0.695512 0.798301 11.00000 0.05317 0.06981 = 0.05715 -0.01520 0.03260 -0.01640 C01Q 1 0.622487 0.409349 0.768516 11.00000 0.05548 0.05650 = 0.04326 -0.01314 0.02442 0.00345 AFIX 23 H01C 2 0.614632 0.453978 0.769042 11.00000 -1.20000 H01D 2 0.614434 0.397628 0.746554 11.00000 -1.20000 AFIX 0 C01R 1 0.565078 0.270600 0.661542 11.00000 0.06885 0.05057 = 0.06095 -0.00207 0.04099 -0.00309 AFIX 43 H01R 2 0.548450 0.242406 0.654664 11.00000 -1.20000 AFIX 0 C01S 1 0.478357 0.804656 0.605952 11.00000 0.05716 0.05157 = 0.05176 -0.00295 0.03026 -0.00185 C01T 1 0.630975 0.804758 0.802807 11.00000 0.05030 0.05399 = 0.04822 -0.00191 0.02336 -0.00734 C01U 1 0.420871 0.697702 0.506427 11.00000 0.05382 0.05599 = 0.04894 0.00106 0.02856 -0.00864 C01V 1 0.641835 0.394691 0.696107 11.00000 0.04678 0.06669 = 0.04709 -0.00829 0.02175 0.00329 AFIX 23 H01E 2 0.642206 0.422205 0.712576 11.00000 -1.20000 H01F 2 0.658366 0.362644 0.706468 11.00000 -1.20000 AFIX 0 C01W 1 0.757468 0.648180 0.810494 11.00000 0.05430 0.09083 = 0.05838 -0.01698 0.03616 -0.01600 C01X 1 0.540001 0.358168 0.677141 11.00000 0.06290 0.04933 = 0.04844 -0.00285 0.03401 -0.00639 AFIX 23 H01G 2 0.544110 0.341130 0.697371 11.00000 -1.20000 H01H 2 0.540902 0.407713 0.678455 11.00000 -1.20000 AFIX 0 C01Y 1 0.442184 0.784802 0.551444 11.00000 0.05515 0.05525 = 0.04763 -0.00154 0.02718 0.00104 C01Z 1 0.628182 0.379424 0.903653 11.00000 0.05423 0.04754 = 0.05423 -0.00134 0.03183 0.00367 C020 1 0.521871 0.800499 0.662033 11.00000 0.06139 0.05768 = 0.04434 -0.00676 0.02579 -0.01009 C021 1 0.752298 0.592902 0.823525 11.00000 0.04961 0.09185 = 0.05673 -0.01770 0.03084 -0.00778 AFIX 43 H021 2 0.766219 0.557443 0.831392 11.00000 -1.20000 AFIX 0 C022 1 0.589078 0.246594 0.660368 11.00000 0.08211 0.05248 = 0.06925 -0.00301 0.05017 0.00336 C023 1 0.629537 0.491876 0.658602 11.00000 0.04696 0.07844 = 0.03801 -0.01054 0.02622 -0.00599 C024 1 0.685742 0.487796 0.667128 11.00000 0.05380 0.09250 = 0.05749 -0.02113 0.03306 -0.00440 C025 1 0.597765 0.775392 0.872883 11.00000 0.06943 0.04727 = 0.08053 -0.01460 0.05012 -0.00778 C026 1 0.677648 0.451075 0.977837 11.00000 0.04706 0.08685 = 0.04785 0.00270 0.01919 0.01169 C027 1 0.670803 0.784355 0.792865 11.00000 0.04904 0.06306 = 0.05492 -0.00259 0.02723 -0.01036 C028 1 0.498576 0.274176 0.652712 11.00000 0.06566 0.04712 = 0.08889 -0.00607 0.05280 -0.00320 AFIX 43 H028 2 0.511359 0.242645 0.667789 11.00000 -1.20000 AFIX 0 C029 1 0.595396 0.351758 0.847321 11.00000 0.05447 0.04980 = 0.05709 -0.00762 0.03133 -0.00410 AFIX 23 H02A 2 0.592496 0.400933 0.846197 11.00000 -1.20000 H02B 2 0.577345 0.330908 0.844602 11.00000 -1.20000 AFIX 0 C02A 1 0.707482 0.641656 0.814089 11.00000 0.04356 0.07334 = 0.05052 -0.01957 0.02807 -0.01384 C02B 1 0.612975 0.289140 0.670672 11.00000 0.06165 0.05760 = 0.05358 -0.00069 0.03413 0.00777 AFIX 43 H02C 2 0.629649 0.273369 0.670386 11.00000 -1.20000 AFIX 0 C02C 1 0.647959 0.360945 0.934337 11.00000 0.06328 0.06174 = 0.05737 0.00825 0.03168 0.01336 C02D 1 0.665794 0.893090 0.811953 11.00000 0.05125 0.05485 = 0.06115 0.00295 0.02050 -0.00920 O1 5 0.678001 0.490899 0.869269 11.00000 0.06934 0.10387 = 0.06927 0.00357 0.03871 0.01469 C02F 1 0.720560 0.528621 0.839724 11.00000 0.05763 0.07666 = 0.05294 -0.01728 0.03290 -0.00955 H02F 2 0.713089 0.547789 0.850266 11.00000 -1.20000 C02G 1 0.460417 0.367174 0.610233 11.00000 0.05692 0.05450 = 0.06738 -0.00942 0.04202 -0.01018 C02H 1 0.573500 0.771984 0.694341 11.00000 0.06023 0.05243 = 0.05728 -0.00120 0.02523 -0.01211 C02I 1 0.645589 0.762926 0.792775 11.00000 0.05309 0.05005 = 0.05082 -0.00077 0.02800 -0.00770 C02J 1 0.641666 0.868538 0.812614 11.00000 0.05534 0.05103 = 0.05697 -0.00386 0.02614 -0.00575 AFIX 43 H02J 2 0.632293 0.896669 0.820061 11.00000 -1.20000 AFIX 0 C02K 1 0.736163 0.697742 0.797375 11.00000 0.05743 0.08177 = 0.06111 -0.01771 0.03603 -0.01844 AFIX 43 H02K 2 0.739177 0.734503 0.787408 11.00000 -1.20000 AFIX 0 C02L 1 0.701930 0.472342 0.817667 11.00000 0.05509 0.07273 = 0.04760 -0.00526 0.03076 0.00193 C02M 1 0.452237 0.473865 0.551997 11.00000 0.05039 0.04538 = 0.06183 -0.00808 0.02442 -0.00797 C02N 1 0.442324 0.596009 0.499844 11.00000 0.05192 0.06186 = 0.05286 0.00132 0.03027 -0.00497 C02O 1 0.652359 0.403347 0.961530 11.00000 0.06109 0.07322 = 0.04724 0.01057 0.02464 0.01430 AFIX 23 H02D 2 0.634200 0.429861 0.954116 11.00000 -1.20000 H02E 2 0.653634 0.371937 0.977319 11.00000 -1.20000 AFIX 0 C02P 1 0.528641 0.863975 0.674862 11.00000 0.07132 0.05126 = 0.05355 -0.00267 0.02352 -0.00543 AFIX 43 H02P 2 0.513207 0.895584 0.668467 11.00000 -1.20000 AFIX 0 C02Q 1 0.402302 0.649831 0.454932 11.00000 0.06443 0.07805 = 0.04656 -0.00154 0.02757 -0.00471 C02R 1 0.490766 0.781149 0.639415 11.00000 0.05371 0.05824 = 0.04775 -0.00684 0.02492 -0.00436 AFIX 23 H02G 2 0.478198 0.799466 0.646768 11.00000 -1.20000 H02H 2 0.489284 0.731673 0.639390 11.00000 -1.20000 AFIX 0 C02S 1 0.416216 0.745402 0.526583 11.00000 0.05452 0.06313 = 0.04454 0.00486 0.02407 0.00064 AFIX 23 H02I 2 0.407876 0.719298 0.536862 11.00000 -1.20000 H02L 2 0.401066 0.778159 0.512825 11.00000 -1.20000 AFIX 0 C02T 1 0.715893 0.420709 0.811753 11.00000 0.05527 0.07716 = 0.06093 -0.01057 0.03341 0.00383 AFIX 43 H02T 2 0.736553 0.423401 0.820713 11.00000 -1.20000 AFIX 0 C02U 1 0.544873 0.753340 0.672199 11.00000 0.05640 0.05691 = 0.05335 -0.01041 0.02472 -0.00974 C02V 1 0.602318 0.754830 0.849222 11.00000 0.05873 0.04960 = 0.06970 -0.00793 0.03981 0.00016 C02W 1 0.449505 0.847389 0.545173 11.00000 0.07782 0.05352 = 0.05368 0.00697 0.03426 0.00107 AFIX 43 H02W 2 0.439242 0.863062 0.524445 11.00000 -1.20000 AFIX 0 C02X 1 0.401402 0.698804 0.474202 11.00000 0.05851 0.06569 = 0.04479 0.00326 0.02366 -0.00325 AFIX 43 H02X 2 0.387280 0.733721 0.465305 11.00000 -1.20000 AFIX 0 C02Y 1 0.438803 0.418589 0.588023 11.00000 0.05065 0.04705 = 0.07451 -0.01167 0.03580 -0.01211 AFIX 23 H02M 2 0.418983 0.407133 0.583820 11.00000 -1.20000 H02N 2 0.444080 0.463026 0.598208 11.00000 -1.20000 AFIX 0 C02Z 1 0.637780 0.542399 0.645828 11.00000 0.05017 0.08801 = 0.05203 -0.00365 0.03039 -0.00202 C030 1 0.680041 0.850544 0.802299 11.00000 0.05187 0.06356 = 0.06407 -0.00023 0.02814 -0.01460 AFIX 43 H030 2 0.696675 0.866795 0.802060 11.00000 -1.20000 AFIX 0 C031 1 0.605912 0.665456 0.665100 11.00000 0.04839 0.05930 = 0.06990 0.01186 0.02774 -0.00800 C032 1 0.470022 0.254703 0.630986 11.00000 0.07215 0.04211 = 0.10743 -0.00865 0.05830 -0.00336 C033 1 0.598873 0.298959 0.767715 11.00000 0.10434 0.04802 = 0.05250 -0.00609 0.04212 0.00665 AFIX 43 H033 2 0.598575 0.288369 0.749265 11.00000 -1.20000 AFIX 0 C034 1 0.620287 0.334845 0.879077 11.00000 0.05569 0.04747 = 0.06212 -0.00090 0.03379 0.00027 C035 1 0.633550 0.725002 0.925461 11.00000 0.08496 0.05508 = 0.06772 -0.02317 0.05375 -0.01794 C036 1 0.676519 0.439059 0.680651 11.00000 0.04688 0.07870 = 0.05330 -0.01770 0.02550 -0.00461 AFIX 43 H036 2 0.689669 0.404053 0.692518 11.00000 -1.20000 AFIX 0 C037 1 0.701241 0.365239 0.793405 11.00000 0.07143 0.07481 = 0.07012 -0.00490 0.04606 0.01416 C23 1 0.585928 0.271953 0.804681 11.00000 0.10727 0.04660 = 0.06369 -0.00479 0.04665 -0.00681 AFIX 43 H23 2 0.576483 0.243104 0.811790 11.00000 -1.20000 AFIX 0 C039 1 0.671075 0.363386 0.779547 11.00000 0.06550 0.06309 = 0.05978 -0.01280 0.03697 0.00661 AFIX 43 H039 2 0.660483 0.326722 0.766506 11.00000 -1.20000 AFIX 0 C03A 1 0.611987 0.371605 0.809795 11.00000 0.05651 0.06806 = 0.05520 -0.02412 0.02953 -0.01192 C03B 1 0.437503 0.423901 0.557905 11.00000 0.05902 0.04955 = 0.06484 -0.01268 0.03362 -0.01276 C03D 1 0.597867 0.721708 0.705484 11.00000 0.05477 0.05353 = 0.05941 0.00174 0.01669 -0.01200 AFIX 23 H03A 2 0.590041 0.676878 0.705769 11.00000 -1.20000 H03B 2 0.613189 0.732997 0.726990 11.00000 -1.20000 AFIX 0 C03E 1 0.685208 0.743082 0.778995 11.00000 0.05491 0.07965 = 0.05738 -0.00925 0.03410 -0.01864 AFIX 23 H03C 2 0.669463 0.716255 0.762026 11.00000 -1.20000 H03D 2 0.692202 0.775168 0.769296 11.00000 -1.20000 AFIX 0 C03F 1 0.471353 0.888254 0.568109 11.00000 0.08354 0.04924 = 0.06434 -0.00104 0.03927 -0.00597 C03G 1 0.489513 0.385086 0.631621 11.00000 0.06307 0.06553 = 0.05594 -0.00238 0.03573 -0.02032 C03H 1 0.611905 0.718076 0.686165 11.00000 0.04940 0.05631 = 0.08091 0.00994 0.02486 -0.01202 C03I 1 0.422823 0.598078 0.468711 11.00000 0.06240 0.07433 = 0.04949 -0.00913 0.03224 -0.00412 AFIX 43 H03I 2 0.423209 0.563403 0.456068 11.00000 -1.20000 AFIX 0 C03J 1 0.666073 0.538408 0.650001 11.00000 0.06166 0.09861 = 0.05861 -0.01235 0.04264 -0.01445 AFIX 43 H03J 2 0.671854 0.571583 0.640747 11.00000 -1.20000 AFIX 0 C03K 1 0.451266 0.302531 0.610568 11.00000 0.05849 0.04640 = 0.10009 -0.01557 0.04649 -0.00970 AFIX 43 H03K 2 0.431436 0.290631 0.596294 11.00000 -1.20000 AFIX 0 C03L 1 0.681992 0.503436 0.962472 11.00000 0.04474 0.09154 = 0.04602 -0.00336 0.02251 0.01014 C03M 1 0.449711 0.481029 0.523138 11.00000 0.06354 0.05740 = 0.06601 -0.00402 0.03485 -0.00547 C03N 1 0.587973 0.864091 0.826766 11.00000 0.08613 0.04430 = 0.10251 0.00200 0.06384 0.00215 AFIX 43 H03N 2 0.584063 0.894336 0.810572 11.00000 -1.20000 AFIX 0 C03O 1 0.701725 0.555524 0.977599 11.00000 0.04356 0.10671 = 0.05309 -0.01234 0.02222 -0.00467 C03P 1 0.602881 0.726886 0.898355 11.00000 0.07690 0.05073 = 0.07674 -0.01679 0.05809 -0.00900 AFIX 23 H03E 2 0.589545 0.739052 0.905739 11.00000 -1.20000 H03F 2 0.597460 0.681257 0.889443 11.00000 -1.20000 AFIX 0 C03Q 1 0.811516 0.111102 0.775266 11.00000 0.06706 0.08197 = 0.07461 0.02083 0.04724 0.02507 AFIX 137 H03L 2 0.830036 0.136001 0.784484 11.00000 -1.50000 H03M 2 0.803267 0.106615 0.752973 11.00000 -1.50000 H03O 2 0.815139 0.066472 0.784652 11.00000 -1.50000 AFIX 0 C03R 1 0.484974 0.865314 0.598333 11.00000 0.06801 0.05018 = 0.06296 -0.00605 0.03167 -0.00771 AFIX 43 H03R 2 0.499446 0.892713 0.614367 11.00000 -1.20000 AFIX 0 C03S 1 0.634481 0.273139 0.885789 11.00000 0.06927 0.05165 = 0.07210 -0.00495 0.03755 0.00653 AFIX 43 H03S 2 0.629667 0.242910 0.869323 11.00000 -1.20000 AFIX 0 C03T 1 0.557480 0.883744 0.697029 11.00000 0.07852 0.04843 = 0.06099 -0.00394 0.01998 -0.01132 C03U 1 0.695821 0.449937 1.010155 11.00000 0.06242 0.10868 = 0.05420 0.00618 0.02182 0.00951 AFIX 43 H03U 2 0.693795 0.414441 1.021421 11.00000 -1.20000 AFIX 0 C03V 1 0.586757 0.253789 0.778713 11.00000 0.14593 0.04506 = 0.06568 -0.01175 0.05694 -0.00758 C03W 1 0.463576 0.536976 0.515182 11.00000 0.05658 0.06903 = 0.05814 -0.00338 0.03219 -0.00355 AFIX 23 H03G 2 0.469657 0.519875 0.500990 11.00000 -1.20000 H03H 2 0.481375 0.552786 0.534242 11.00000 -1.20000 AFIX 0 C1 1 0.675923 0.966409 0.820798 11.00000 0.07729 0.05613 = 0.09312 -0.01218 0.03345 -0.02743 C03Y 1 0.589140 0.839487 0.873495 11.00000 0.10606 0.04605 = 0.11454 -0.01901 0.08533 -0.00825 AFIX 43 H03Y 2 0.586719 0.853154 0.890009 11.00000 -1.20000 AFIX 0 N03Z 4 0.774737 0.174150 0.785359 11.00000 0.09936 0.09239 = 0.13101 0.00203 0.08073 0.02113 C040 1 0.786688 0.651578 0.810411 11.00000 0.05436 0.10568 = 0.07634 -0.00698 0.04172 -0.01178 C041 1 0.718623 0.308796 0.789083 11.00000 0.07856 0.07285 = 0.09004 -0.00754 0.05309 0.01823 C042 1 0.621138 0.660173 0.649219 11.00000 0.05107 0.08230 = 0.07585 0.02809 0.03409 0.00253 C043 1 0.653669 0.673842 0.929192 11.00000 0.06797 0.06418 = 0.05573 -0.02044 0.04055 -0.02173 C044 1 0.564418 0.954443 0.710892 11.00000 0.08743 0.04999 = 0.07624 -0.00714 0.01069 -0.00580 C045 1 0.583714 0.886139 0.849936 11.00000 0.12118 0.04533 = 0.13564 -0.00241 0.09698 0.00079 C046 1 0.716909 0.483074 0.672301 11.00000 0.05650 0.10343 = 0.08790 -0.01842 0.04833 -0.00856 C047 1 0.380313 0.647107 0.419491 11.00000 0.08962 0.09619 = 0.04503 0.00200 0.02864 0.00445 C048 1 0.716817 0.499712 1.026171 11.00000 0.05734 0.13566 = 0.05016 0.00021 0.00851 -0.00121 C049 1 0.459907 0.182586 0.629680 11.00000 0.07553 0.05014 = 0.12070 -0.00718 0.05701 -0.00819 C04A 1 0.791050 0.146779 0.780702 11.00000 0.06496 0.07711 = 0.08470 0.01155 0.04647 0.01943 C04B 1 0.655640 0.253992 0.915994 11.00000 0.07966 0.05520 = 0.08439 0.00540 0.03999 0.01554 C04C 1 0.478548 0.956729 0.559417 11.00000 0.11115 0.05165 = 0.08070 0.00766 0.04675 -0.01270 C04D 1 0.698551 0.251035 0.769297 11.00000 0.10780 0.07888 = 0.13045 -0.01214 0.08459 0.02077 AFIX 137 H04A 2 0.683166 0.268520 0.749245 11.00000 -1.50000 H04B 2 0.689517 0.230269 0.779900 11.00000 -1.50000 H04C 2 0.710173 0.217489 0.766131 11.00000 -1.50000 AFIX 0 C04E 1 0.733950 0.337751 0.773518 11.00000 0.08147 0.09275 = 0.10367 -0.01451 0.06152 0.01609 AFIX 137 H04D 2 0.745894 0.302901 0.771643 11.00000 -1.50000 H04E 2 0.746614 0.374948 0.785924 11.00000 -1.50000 H04F 2 0.719265 0.354149 0.752910 11.00000 -1.50000 AFIX 0 C04F 1 0.617131 0.600876 0.628703 11.00000 0.05946 0.10728 = 0.05639 0.01595 0.03677 -0.00495 AFIX 23 H04G 2 0.620360 0.615920 0.612067 11.00000 -1.20000 H04H 2 0.596610 0.584906 0.618852 11.00000 -1.20000 AFIX 0 C04G 1 0.661333 0.298030 0.939463 11.00000 0.07355 0.06866 = 0.06887 0.01295 0.03096 0.01865 AFIX 43 H04I 2 0.675013 0.285008 0.960138 11.00000 -1.20000 AFIX 0 C04H 1 0.681424 0.670778 0.954775 11.00000 0.07138 0.08033 = 0.06195 -0.02185 0.04175 -0.02324 C04I 1 0.703059 0.615435 0.959862 11.00000 0.05181 0.11325 = 0.06137 -0.01824 0.02828 -0.02404 AFIX 23 H04J 2 0.699183 0.599912 0.939507 11.00000 -1.20000 H04K 2 0.723176 0.634187 0.971274 11.00000 -1.20000 AFIX 0 C04J 1 0.420367 0.377990 0.533889 11.00000 0.09647 0.06899 = 0.09081 -0.02771 0.05518 -0.03908 AFIX 43 H04L 2 0.410559 0.342840 0.537606 11.00000 -1.20000 AFIX 0 C04K 1 0.631817 0.767576 0.689294 11.00000 0.05573 0.06576 = 0.11544 0.01581 0.03765 -0.01250 AFIX 43 H04M 2 0.636335 0.802892 0.703675 11.00000 -1.20000 AFIX 0 C04L 1 0.718867 0.552412 1.009540 11.00000 0.05244 0.12498 = 0.05434 -0.00974 0.01634 -0.01239 AFIX 43 H04N 2 0.732450 0.587495 1.020383 11.00000 -1.20000 AFIX 0 C04M 1 0.643799 0.774332 0.948494 11.00000 0.10812 0.06846 = 0.08207 -0.03349 0.06223 -0.02366 AFIX 43 H04O 2 0.630588 0.808505 0.946708 11.00000 -1.20000 AFIX 0 C04N 1 0.589858 0.175473 0.649256 11.00000 0.11636 0.05166 = 0.11218 -0.01526 0.08352 -0.00657 C04O 1 0.671965 0.775714 0.973493 11.00000 0.11173 0.09330 = 0.09195 -0.05065 0.05919 -0.03629 C04P 1 0.741278 0.279987 0.821642 11.00000 0.10119 0.11851 = 0.10386 0.01509 0.06137 0.04851 AFIX 137 H04P 2 0.753762 0.246835 0.819642 11.00000 -1.50000 H04Q 2 0.730791 0.258550 0.830546 11.00000 -1.50000 H04R 2 0.753495 0.316498 0.835169 11.00000 -1.50000 AFIX 0 C04Q 1 0.690514 0.723196 0.976625 11.00000 0.09018 0.12267 = 0.06643 -0.04177 0.04299 -0.05281 AFIX 43 H04S 2 0.709948 0.722579 0.994050 11.00000 -1.20000 AFIX 0 C04R 1 0.640399 0.712308 0.653525 11.00000 0.06044 0.09546 = 0.11090 0.03696 0.05241 0.00267 AFIX 43 H04T 2 0.650749 0.709489 0.642935 11.00000 -1.20000 AFIX 0 C04S 1 0.671247 0.185533 0.922976 11.00000 0.10782 0.06218 = 0.10453 0.01303 0.03841 0.03203 C04T 1 0.692844 0.536872 0.887925 11.00000 0.07593 0.08428 = 0.09324 -0.04769 0.06259 -0.02813 C04U 1 0.645408 0.766568 0.671677 11.00000 0.06811 0.06610 = 0.12929 0.02569 0.05089 -0.00510 C04V 1 0.432355 0.434128 0.500466 11.00000 0.09208 0.08346 = 0.07009 -0.02421 0.04612 -0.03308 AFIX 43 H04V 2 0.430615 0.437428 0.480867 11.00000 -1.20000 AFIX 0 C04W 1 0.573543 0.957343 0.850444 11.00000 0.18034 0.04532 = 0.19093 0.00020 0.14831 0.01235 C19 1 0.573384 0.185997 0.762201 11.00000 0.28624 0.04942 = 0.10103 -0.02478 0.11470 -0.03888 C04Y 1 0.722900 0.541713 0.657308 11.00000 0.07533 0.11260 = 0.13945 -0.00605 0.07813 -0.00429 AFIX 137 H04U 2 0.742489 0.536892 0.660242 11.00000 -1.50000 H04W 2 0.721933 0.583640 0.666829 11.00000 -1.50000 H04X 2 0.708152 0.542512 0.635162 11.00000 -1.50000 AFIX 0 C04Z 1 0.736437 0.497744 1.061940 11.00000 0.08902 0.15371 = 0.05004 0.00854 0.00532 -0.00608 C050 1 0.665085 0.827567 0.675414 11.00000 0.08749 0.09392 = 0.15966 0.03177 0.06902 -0.01824 C051 1 0.790532 0.718429 0.798924 11.00000 0.07042 0.14022 = 0.12611 -0.00546 0.06872 -0.02159 AFIX 137 H05A 2 0.809655 0.719649 0.800525 11.00000 -1.50000 H05B 2 0.789530 0.754472 0.811495 11.00000 -1.50000 H05C 2 0.774904 0.724530 0.777302 11.00000 -1.50000 AFIX 0 C053 1 0.719166 0.416097 0.658176 11.00000 0.07730 0.11658 = 0.15603 -0.03663 0.08505 -0.00768 AFIX 137 H05D 2 0.705079 0.416248 0.635851 11.00000 -1.50000 H05E 2 0.714753 0.378717 0.667677 11.00000 -1.50000 H05F 2 0.739095 0.410960 0.662066 11.00000 -1.50000 AFIX 0 C054 1 0.565269 0.595747 0.802605 11.00000 0.05907 0.11478 = 0.07547 -0.02117 0.02598 0.00229 AFIX 137 H05G 2 0.556725 0.631820 0.787280 11.00000 -1.50000 H05H 2 0.584195 0.610441 0.820103 11.00000 -1.50000 H05I 2 0.551952 0.584726 0.809891 11.00000 -1.50000 AFIX 0 C055 1 0.724375 0.511797 0.915157 11.00000 0.07686 0.11141 = 0.07697 -0.01182 0.03225 0.00867 AFIX 137 H05J 2 0.724114 0.507095 0.934274 11.00000 -1.50000 H05K 2 0.739368 0.544594 0.918278 11.00000 -1.50000 H05L 2 0.728922 0.468372 0.909567 11.00000 -1.50000 AFIX 0 C056 1 0.785993 0.595396 0.789458 11.00000 0.07807 0.14299 = 0.13598 -0.03798 0.07932 -0.02277 AFIX 137 H05M 2 0.770719 0.604937 0.768009 11.00000 -1.50000 H05N 2 0.781709 0.552670 0.795858 11.00000 -1.50000 H05O 2 0.805106 0.592606 0.791090 11.00000 -1.50000 AFIX 0 C057 1 0.417425 0.382574 0.505234 11.00000 0.11850 0.09225 = 0.07828 -0.03773 0.05620 -0.04646 C058 1 0.739713 0.482713 0.706841 11.00000 0.05168 0.14006 = 0.11572 -0.01651 0.04380 -0.00609 AFIX 137 H05P 2 0.759429 0.485530 0.709954 11.00000 -1.50000 H05Q 2 0.737925 0.441153 0.716058 11.00000 -1.50000 H05R 2 0.736429 0.521226 0.716693 11.00000 -1.50000 AFIX 0 C059 1 0.812335 0.642291 0.843474 11.00000 0.05424 0.17100 = 0.09999 0.00432 0.03887 -0.02194 AFIX 137 H05S 2 0.830872 0.645795 0.843883 11.00000 -1.50000 H05T 2 0.811004 0.598023 0.851055 11.00000 -1.50000 H05U 2 0.811597 0.677090 0.856714 11.00000 -1.50000 AFIX 0 C05A 1 0.361760 0.711228 0.408270 11.00000 0.11412 0.12824 = 0.04255 0.01081 0.02357 0.03070 AFIX 137 H05V 2 0.350349 0.715424 0.418353 11.00000 -1.50000 H05W 2 0.348379 0.709036 0.385828 11.00000 -1.50000 H05X 2 0.374699 0.750189 0.413459 11.00000 -1.50000 AFIX 0 C22 1 0.539447 1.002554 0.692454 11.00000 0.13308 0.06157 = 0.18197 -0.02975 -0.00839 0.01196 AFIX 137 H22A 2 0.535017 1.004151 0.671107 11.00000 -1.50000 H22B 2 0.545047 1.047373 0.701637 11.00000 -1.50000 H22C 2 0.522047 0.987406 0.692635 11.00000 -1.50000 AFIX 0 C20 1 0.590692 0.983001 0.710788 11.00000 0.15327 0.06980 = 0.19042 -0.02409 0.06050 -0.04862 AFIX 137 H20A 2 0.607684 0.953620 0.722712 11.00000 -1.50000 H20B 2 0.595131 1.027769 0.720114 11.00000 -1.50000 H20C 2 0.586261 0.986093 0.689469 11.00000 -1.50000 AFIX 0 C05D 1 0.361659 0.585698 0.411461 11.00000 0.10591 0.11253 = 0.05430 -0.01599 0.01321 -0.01581 AFIX 137 H05Y 2 0.374270 0.546101 0.419958 11.00000 -1.50000 H 2 0.349404 0.581531 0.388943 11.00000 -1.50000 HA 2 0.349075 0.589203 0.420216 11.00000 -1.50000 AFIX 0 C05E 1 0.547869 0.740873 0.591065 11.00000 0.10494 0.11396 = 0.11559 0.04188 0.06494 -0.01325 AFIX 13 H05Z 2 0.561814 0.712730 0.588214 11.00000 -1.20000 AFIX 0 C05F 1 0.397761 0.644385 0.402955 11.00000 0.13315 0.13343 = 0.05734 0.00707 0.05525 0.01652 AFIX 137 H05 2 0.411791 0.681607 0.410083 11.00000 -1.50000 HB 2 0.384186 0.648054 0.380593 11.00000 -1.50000 HC 2 0.408395 0.601764 0.407681 11.00000 -1.50000 AFIX 0 C05G 1 0.617324 0.136240 0.678805 11.00000 0.14024 0.06975 = 0.16790 0.01716 0.09626 0.03296 AFIX 137 H1 2 0.620257 0.092449 0.672041 11.00000 -1.50000 HD 2 0.612782 0.129931 0.695073 11.00000 -1.50000 HE 2 0.635255 0.163026 0.686862 11.00000 -1.50000 AFIX 0 C05H 1 0.519903 0.745553 0.561022 11.00000 0.10993 0.11787 = 0.08610 0.03263 0.04964 -0.00002 AFIX 137 H2 2 0.506261 0.774735 0.563145 11.00000 -1.50000 HF 2 0.511294 0.700754 0.554539 11.00000 -1.50000 HG 2 0.523636 0.764270 0.545489 11.00000 -1.50000 AFIX 0 C05I 1 0.680525 0.815336 0.657422 11.00000 0.10254 0.12904 = 0.23289 0.05514 0.10576 -0.02439 AFIX 137 H3 2 0.693566 0.853117 0.660620 11.00000 -1.50000 HH 2 0.665820 0.811105 0.635358 11.00000 -1.50000 HI 2 0.692069 0.773961 0.664776 11.00000 -1.50000 AFIX 0 C13 1 0.661577 0.852139 1.006092 11.00000 0.16307 0.15340 = 0.14489 -0.10583 0.09584 -0.06458 AFIX 137 H13A 2 0.657507 0.813062 1.015010 11.00000 -1.50000 H13B 2 0.643334 0.867319 0.987786 11.00000 -1.50000 H13C 2 0.669666 0.888332 1.021391 11.00000 -1.50000 AFIX 0 C3 1 0.707501 0.970054 0.842181 11.00000 0.06773 0.12140 = 0.18034 -0.09279 0.05393 -0.03340 AFIX 137 H3A 2 0.711944 0.961357 0.863231 11.00000 -1.50000 H3B 2 0.714543 1.014838 0.841213 11.00000 -1.50000 H3C 2 0.717281 0.936421 0.836500 11.00000 -1.50000 AFIX 0 C05L 1 0.569306 0.541062 0.789590 11.00000 0.06432 0.09469 = 0.08854 0.00040 0.03425 0.00786 C05M 1 0.487159 0.945841 0.535366 11.00000 0.22943 0.09058 = 0.13184 -0.00413 0.12602 -0.05572 AFIX 137 H4 2 0.501402 0.909133 0.542008 11.00000 -1.50000 HJ 2 0.495954 0.986969 0.533140 11.00000 -1.50000 HK 2 0.469658 0.934419 0.515483 11.00000 -1.50000 AFIX 0 C05N 1 0.687992 0.841614 0.710239 11.00000 0.07501 0.09906 = 0.18767 0.00992 0.05845 -0.03451 AFIX 137 H5 2 0.702844 0.806069 0.718416 11.00000 -1.50000 HL 2 0.677995 0.842649 0.721905 11.00000 -1.50000 HM 2 0.697498 0.884931 0.712231 11.00000 -1.50000 AFIX 0 C05O 1 0.683191 0.833459 0.997111 11.00000 0.15320 0.15300 = 0.11755 -0.09355 0.07346 -0.07323 C05Q 1 0.450540 1.001494 0.545876 11.00000 0.14754 0.06599 = 0.13870 0.02526 0.05170 0.00383 AFIX 137 H6 2 0.434801 0.981437 0.526706 11.00000 -1.50000 HN 2 0.454999 1.046375 0.541537 11.00000 -1.50000 HO 2 0.444224 1.004796 0.560875 11.00000 -1.50000 AFIX 0 C05R 1 0.667819 0.659146 1.030163 11.00000 0.08731 0.15065 = 0.07187 -0.03383 0.03444 -0.01481 C05S 1 0.562730 0.806015 0.605601 11.00000 0.10430 0.13081 = 0.15159 0.06720 0.03872 -0.02864 AFIX 137 H7 2 0.567293 0.829909 0.591693 11.00000 -1.50000 HP 2 0.580936 0.797115 0.625249 11.00000 -1.50000 HQ 2 0.549665 0.833559 0.609354 11.00000 -1.50000 AFIX 0 C05T 1 0.649987 0.621193 1.003525 11.00000 0.08502 0.15819 = 0.07365 -0.03345 0.02831 0.01084 AFIX 137 H11 2 0.661078 0.582537 1.003020 11.00000 -1.50000 HR 2 0.643739 0.649009 0.985182 11.00000 -1.50000 HS 2 0.632676 0.605497 1.003748 11.00000 -1.50000 AFIX 0 PART 1 C8 1 0.479933 0.135181 0.626265 101.00000 0.09650 0.03552 = 0.14408 -0.01953 0.07158 -0.00932 AFIX 137 H8A 2 0.474549 0.088890 0.627633 101.00000 -1.50000 H8B 2 0.500275 0.143460 0.642774 101.00000 -1.50000 H8C 2 0.478044 0.142258 0.606159 101.00000 -1.50000 AFIX 0 PART 0 C05V 1 0.664145 0.146699 0.943989 11.00000 0.19955 0.08063 = 0.20076 0.04747 0.10152 0.06156 AFIX 137 H8 2 0.670994 0.171897 0.963160 11.00000 -1.50000 HT 2 0.673972 0.103016 0.948808 11.00000 -1.50000 HU 2 0.642872 0.140059 0.933594 11.00000 -1.50000 AFIX 0 C21 1 0.571888 0.948422 0.744242 11.00000 0.23093 0.06323 = 0.11687 -0.02989 0.08419 -0.00749 AFIX 137 H21A 2 0.556409 0.923149 0.744809 11.00000 -1.50000 H21B 2 0.573400 0.993299 0.752827 11.00000 -1.50000 H21C 2 0.590656 0.924951 0.756515 11.00000 -1.50000 AFIX 0 C05X 1 0.644243 0.887849 0.660057 11.00000 0.10623 0.08660 = 0.27952 0.05753 0.10531 -0.00987 AFIX 137 H9 2 0.655837 0.928490 0.663311 11.00000 -1.50000 HV 2 0.632145 0.893791 0.669273 11.00000 -1.50000 HW 2 0.631530 0.879501 0.637848 11.00000 -1.50000 AFIX 0 C05Y 1 0.525707 0.374673 0.582980 11.00000 0.10924 0.11721 = 0.09647 -0.02496 0.06910 0.00262 AFIX 13 H10 2 0.546382 0.359639 0.597287 11.00000 -1.20000 AFIX 0 C26 1 0.560292 0.964965 0.868395 11.00000 0.23031 0.07246 = 0.26004 0.02669 0.19807 0.04804 AFIX 137 H26A 2 0.545348 0.930173 0.862678 11.00000 -1.50000 H26B 2 0.551079 1.009262 0.864538 11.00000 -1.50000 H26C 2 0.575301 0.960720 0.890362 11.00000 -1.50000 AFIX 0 N060 4 0.682205 0.690327 1.052850 11.00000 0.13359 0.19887 = 0.10387 -0.05906 0.04973 -0.04637 C061 1 0.505003 0.316701 0.576214 11.00000 0.15348 0.09527 = 0.11326 -0.03411 0.08261 -0.00269 AFIX 137 H06A 2 0.484966 0.330325 0.560695 11.00000 -1.50000 H06B 2 0.505724 0.303397 0.595225 11.00000 -1.50000 H06C 2 0.510882 0.278753 0.568332 11.00000 -1.50000 AFIX 0 C062 1 0.504030 0.992218 0.587354 11.00000 0.17107 0.06648 = 0.10708 -0.00322 0.06081 -0.04278 AFIX 137 H06D 2 0.497824 1.005797 0.601701 11.00000 -1.50000 H06E 2 0.509773 1.031970 0.580362 11.00000 -1.50000 H06F 2 0.520777 0.961566 0.597851 11.00000 -1.50000 AFIX 0 C063 1 0.599196 0.174679 0.627190 11.00000 0.20184 0.07748 = 0.22201 -0.06616 0.17453 -0.04293 AFIX 137 H06G 2 0.619981 0.187092 0.637522 11.00000 -1.50000 H06H 2 0.587473 0.206805 0.610625 11.00000 -1.50000 H06I 2 0.596489 0.129601 0.618409 11.00000 -1.50000 AFIX 0 C064 1 0.544509 0.515652 0.759947 11.00000 0.08212 0.12868 = 0.09016 -0.01210 0.04359 -0.01018 AFIX 137 H06J 2 0.527230 0.544003 0.753368 11.00000 -1.50000 H06K 2 0.539984 0.469486 0.762694 11.00000 -1.50000 H06L 2 0.549917 0.516665 0.744178 11.00000 -1.50000 AFIX 0 C25 1 0.590783 1.006214 0.847960 11.00000 0.22680 0.05891 = 0.26310 -0.00679 0.18149 0.00425 AFIX 137 H25A 2 0.611036 1.002253 0.865369 11.00000 -1.50000 H25B 2 0.583107 1.050690 0.848228 11.00000 -1.50000 H25C 2 0.590365 1.000168 0.828532 11.00000 -1.50000 AFIX 0 C066 1 0.564741 0.133572 0.643471 11.00000 0.17585 0.06507 = 0.29819 -0.06393 0.18597 -0.03469 AFIX 137 H06M 2 0.567802 0.087560 0.638942 11.00000 -1.50000 H06N 2 0.546700 0.151576 0.625809 11.00000 -1.50000 H06O 2 0.563009 0.133699 0.661811 11.00000 -1.50000 AFIX 0 C2 1 0.675070 1.000151 0.791367 11.00000 0.18698 0.07980 = 0.12401 -0.00471 0.06160 -0.04092 AFIX 137 H2A 2 0.683201 0.968760 0.782847 11.00000 -1.50000 H2B 2 0.686766 1.041386 0.797835 11.00000 -1.50000 H2C 2 0.654724 1.010789 0.775554 11.00000 -1.50000 AFIX 0 C17 1 0.381067 0.288028 0.486140 11.00000 0.22047 0.14688 = 0.12172 -0.06425 0.07640 -0.12247 AFIX 137 H17A 2 0.393330 0.251663 0.499746 11.00000 -1.50000 H17B 2 0.365009 0.269074 0.466870 11.00000 -1.50000 H17C 2 0.372923 0.313867 0.496427 11.00000 -1.50000 AFIX 0 PART 1 C9 1 0.462841 0.168027 0.660022 91.00000 0.14479 0.08080 = 0.16883 -0.02042 0.10455 -0.03437 AFIX 137 H9A 2 0.452472 0.202476 0.664522 91.00000 -1.50000 H9B 2 0.483657 0.168049 0.676287 91.00000 -1.50000 H9C 2 0.454322 0.123981 0.659212 91.00000 -1.50000 AFIX 0 PART 0 C06A 1 0.399080 0.332506 0.479167 11.00000 0.25974 0.19711 = 0.13870 -0.11186 0.14038 -0.16611 C06B 1 0.704471 0.198108 0.938221 11.00000 0.10227 0.09131 = 0.22941 -0.00563 0.05662 0.04740 AFIX 137 H06P 2 0.709544 0.200778 0.922218 11.00000 -1.50000 H06Q 2 0.715344 0.161191 0.952374 11.00000 -1.50000 H06R 2 0.709653 0.240352 0.949766 11.00000 -1.50000 AFIX 0 C4 1 0.659353 1.003585 0.829770 11.00000 0.11397 0.07849 = 0.23834 -0.05627 0.11603 -0.03593 AFIX 137 H4A 2 0.638729 1.003738 0.812988 11.00000 -1.50000 H4B 2 0.666708 1.049732 0.834372 11.00000 -1.50000 H4C 2 0.661003 0.983351 0.848243 11.00000 -1.50000 AFIX 0 PART 1 C5 1 0.585273 0.132420 0.785375 51.00000 0.20315 0.04027 = 0.12969 -0.01422 0.09091 -0.01070 AFIX 137 H5A 2 0.584085 0.145865 0.803307 51.00000 -1.50000 H5B 2 0.605823 0.124237 0.791872 51.00000 -1.50000 H5C 2 0.573860 0.091339 0.776440 51.00000 -1.50000 AFIX 0 PART 0 C18 1 0.409708 0.315775 0.459822 11.00000 0.23257 0.15829 = 0.15642 -0.09325 0.13414 -0.09233 AFIX 137 H18A 2 0.428927 0.294117 0.472026 11.00000 -1.50000 H18B 2 0.411657 0.356559 0.450241 11.00000 -1.50000 H18C 2 0.395964 0.284961 0.443687 11.00000 -1.50000 AFIX 0 C06F 1 0.660794 0.144501 0.894365 11.00000 0.17721 0.06938 = 0.14603 -0.00995 0.04141 0.05752 AFIX 137 H06S 2 0.639468 0.138723 0.883862 11.00000 -1.50000 H06T 2 0.670341 0.100483 0.899967 11.00000 -1.50000 H06U 2 0.665731 0.167437 0.880537 11.00000 -1.50000 AFIX 0 PART 1 C10 1 0.728153 0.550432 1.074228 41.00000 0.06969 0.14427 = 0.05345 -0.01711 0.02150 0.03149 AFIX 137 H10A 2 0.728365 0.592735 1.064506 41.00000 -1.50000 H10B 2 0.741974 0.553221 1.096572 41.00000 -1.50000 H10C 2 0.708337 0.542105 1.070183 41.00000 -1.50000 AFIX 0 C15 1 0.570953 0.181951 0.732070 71.00000 0.13175 0.04833 = 0.07522 -0.03340 0.05537 -0.02542 AFIX 137 H15A 2 0.590634 0.180040 0.735047 71.00000 -1.50000 H15B 2 0.560609 0.221599 0.719780 71.00000 -1.50000 H15C 2 0.559991 0.141509 0.721229 71.00000 -1.50000 AFIX 0 PART 0 C11 1 0.713175 0.826217 1.022608 11.00000 0.14705 0.20785 = 0.17085 -0.13054 0.09033 -0.08496 AFIX 137 H11A 2 0.717963 0.863065 1.037278 11.00000 -1.50000 H11B 2 0.726527 0.827312 1.014741 11.00000 -1.50000 H11C 2 0.715315 0.783375 1.033053 11.00000 -1.50000 AFIX 0 PART 1 C06J 1 0.734843 0.424692 1.073910 31.00000 0.10421 0.21407 = 0.05120 0.01694 0.00489 -0.04577 AFIX 137 H06V 2 0.714856 0.416187 1.069314 31.00000 -1.50000 H06W 2 0.748592 0.421998 1.096271 31.00000 -1.50000 H06X 2 0.740101 0.391075 1.063490 31.00000 -1.50000 AFIX 0 C06K 1 0.769309 0.501308 1.069269 21.00000 0.06202 0.09832 = 0.06141 -0.02326 0.00437 0.02185 AFIX 137 H06Y 2 0.773479 0.461518 1.060835 21.00000 -1.50000 HX 2 0.782899 0.502945 1.091684 21.00000 -1.50000 HY 2 0.771771 0.541653 1.059796 21.00000 -1.50000 AFIX 0 PART 0 C06L 1 0.680178 0.820567 0.900356 11.00000 0.20647 0.11072 = 0.16930 -0.07765 0.13388 -0.09537 AFIX 137 H06Z 2 0.665568 0.847469 0.882910 11.00000 -1.50000 HZ 2 0.697679 0.847839 0.913282 11.00000 -1.50000 H12 2 0.671904 0.805386 0.912666 11.00000 -1.50000 AFIX 0 PART 1 C7 1 0.427991 0.170192 0.603632 81.00000 0.06509 0.04526 = 0.12538 -0.00537 0.03732 -0.01768 AFIX 137 H7A 2 0.425042 0.187854 0.584159 81.00000 -1.50000 H7B 2 0.414633 0.192889 0.608584 81.00000 -1.50000 H7C 2 0.423959 0.121933 0.601551 81.00000 -1.50000 AFIX 0 PART 0 C06O 1 0.522408 0.399801 0.553072 11.00000 0.13605 0.13124 = 0.12293 0.01580 0.09413 0.03683 AFIX 137 H06 2 0.534001 0.371508 0.547512 11.00000 -1.50000 H13 2 0.529402 0.446178 0.555791 11.00000 -1.50000 H14 2 0.501689 0.397954 0.536586 11.00000 -1.50000 AFIX 0 C24 1 0.688259 0.762017 0.888661 11.00000 0.10332 0.14340 = 0.17521 -0.07097 0.09075 -0.06847 C27 1 0.542698 0.969887 0.816155 11.00000 0.19999 0.14971 = 0.28180 0.00500 0.12710 0.08551 AFIX 137 H27A 2 0.544512 1.011391 0.806921 11.00000 -1.50000 H27B 2 0.525973 0.973510 0.819101 11.00000 -1.50000 H27C 2 0.539596 0.932084 0.802419 11.00000 -1.50000 AFIX 0 C12 1 0.683383 0.899023 0.977992 11.00000 0.27835 0.14035 = 0.17960 -0.09230 0.14981 -0.11625 AFIX 137 H12A 2 0.669016 0.892830 0.955944 11.00000 -1.50000 H12B 2 0.702991 0.904688 0.981064 11.00000 -1.50000 H12C 2 0.678260 0.938960 0.985477 11.00000 -1.50000 AFIX 0 PART 1 C6 1 0.536667 0.192059 0.748619 61.00000 0.17426 0.16261 = 0.15283 -0.05292 0.07025 -0.08894 AFIX 137 H6A 2 0.525504 0.174217 0.727542 61.00000 -1.50000 H6B 2 0.531438 0.239193 0.748537 61.00000 -1.50000 H6C 2 0.532000 0.166244 0.761988 61.00000 -1.50000 AFIX 0 PART 0 C14 1 0.715134 0.741099 0.892714 11.00000 0.12392 0.17878 = 0.38485 -0.07048 0.09924 -0.07951 AFIX 137 H14A 2 0.713742 0.693897 0.886733 11.00000 -1.50000 H14B 2 0.730614 0.746296 0.914457 11.00000 -1.50000 H14C 2 0.719843 0.768473 0.879788 11.00000 -1.50000 AFIX 0 C16 1 0.367241 0.386094 0.449785 11.00000 0.21960 0.20656 = 0.17327 -0.03010 0.02409 -0.08419 AFIX 137 H16A 2 0.360216 0.414362 0.460457 11.00000 -1.50000 H16B 2 0.351270 0.356997 0.434992 11.00000 -1.50000 H16C 2 0.373823 0.414548 0.438761 11.00000 -1.50000 AFIX 0 PART 2 C28 1 0.750968 0.448787 1.073808 -21.00000 0.12586 0.07573 = 0.08558 0.00637 0.02496 0.02445 AFIX 137 H28A 2 0.743528 0.411648 1.058986 -21.00000 -1.50000 H28B 2 0.749844 0.436666 1.091919 -21.00000 -1.50000 H28C 2 0.771433 0.457945 1.080243 -21.00000 -1.50000 AFIX 0 C29 1 0.712523 0.502202 1.076541 -31.00000 0.09967 0.10756 = 0.05069 -0.00137 0.03574 -0.01441 AFIX 137 H29A 2 0.699432 0.540878 1.067446 -31.00000 -1.50000 H29B 2 0.724134 0.507122 1.099062 -31.00000 -1.50000 H29C 2 0.700816 0.461064 1.071165 -31.00000 -1.50000 AFIX 0 C30 1 0.748053 0.574911 1.076992 -41.00000 0.11965 0.09273 = 0.06508 -0.01432 0.04749 -0.01803 AFIX 137 H30A 2 0.758109 0.595853 1.067502 -41.00000 -1.50000 H30B 2 0.761649 0.571325 1.099354 -41.00000 -1.50000 H30C 2 0.731153 0.602402 1.072868 -41.00000 -1.50000 AFIX 0 C31 1 0.560118 0.143473 0.774198 -51.00000 0.15410 0.08619 = 0.10862 -0.02615 0.06088 -0.03571 AFIX 137 H31A 2 0.548175 0.109411 0.758777 -51.00000 -1.50000 H31B 2 0.547613 0.170322 0.779030 -51.00000 -1.50000 H31C 2 0.575450 0.121474 0.793028 -51.00000 -1.50000 AFIX 0 C32 1 0.549791 0.196756 0.727508 -61.00000 0.10404 0.06453 = 0.07282 -0.01727 0.03298 -0.02777 AFIX 137 H32A 2 0.544025 0.153277 0.716987 -61.00000 -1.50000 H32B 2 0.557923 0.224987 0.717905 -61.00000 -1.50000 H32C 2 0.532562 0.218782 0.725774 -61.00000 -1.50000 AFIX 0 C33 1 0.599458 0.151311 0.758879 -71.00000 0.20231 0.08927 = 0.14924 -0.05570 0.08378 -0.01312 AFIX 137 H33A 2 0.616660 0.143408 0.779480 -71.00000 -1.50000 H33B 2 0.604844 0.181232 0.747260 -71.00000 -1.50000 H33C 2 0.592476 0.108535 0.747911 -71.00000 -1.50000 AFIX 0 C34 1 0.432434 0.180147 0.632417 -81.00000 0.13826 0.09768 = 0.19284 0.02628 0.09806 -0.02872 AFIX 137 H34A 2 0.418637 0.215198 0.619410 -81.00000 -1.50000 H34B 2 0.438187 0.187513 0.653980 -81.00000 -1.50000 H34C 2 0.423015 0.136179 0.625599 -81.00000 -1.50000 AFIX 0 C37 1 0.484488 0.133314 0.651496 -91.00000 0.07576 0.03263 = 0.08823 0.01637 0.03486 -0.00008 AFIX 137 H37A 2 0.491032 0.144184 0.673003 -91.00000 -1.50000 H37B 2 0.501073 0.137245 0.648333 -91.00000 -1.50000 H37C 2 0.476910 0.087344 0.646953 -91.00000 -1.50000 AFIX 0 C36 1 0.443111 0.159891 0.593090 -101.00000 0.17096 0.08725 = 0.15798 -0.02183 0.06373 -0.00669 AFIX 137 H36A 2 0.432850 0.117337 0.590374 -101.00000 -1.50000 H36B 2 0.457604 0.154379 0.586876 -101.00000 -1.50000 H36C 2 0.428894 0.194463 0.580266 -101.00000 -1.50000 AFIX 0 TI2A 6 0.507796 0.509115 0.617757 -111.00000 0.04079 0.05170 = 0.06441 0.00223 0.02439 -0.00729 TI3A 6 0.539661 0.637375 0.638286 -121.00000 0.04366 0.08021 = 0.07581 -0.03200 0.03005 -0.01369 PART 0 C35 1 0.579292 0.836518 0.706196 11.00000 0.06715 0.05447 = 0.05750 -0.00129 0.01707 -0.01573 AFIX 43 H35 2 0.598929 0.848533 0.721116 11.00000 -1.20000 AFIX 0 HKLF 4 REM 20210423hL_0m_a.res in C2/c REM R1 = 0.0929 for 33414 Fo > 4sig(Fo) and 0.1051 for all 40618 data REM 2369 parameters refined using 195 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.886, deepest hole -1.485, 1-sigma level 0.159 Q1 1 0.6669 0.4300 0.8612 11.00000 0.05 1.89 Q2 1 0.5218 0.5001 0.5909 11.00000 0.05 1.75 Q3 1 0.5035 0.4214 0.6215 11.00000 0.05 1.59 Q4 1 0.5447 0.6133 0.6003 11.00000 0.05 1.43 Q5 1 0.4962 0.5088 0.6497 11.00000 0.05 1.29 Q6 1 0.5576 0.1784 0.6103 11.00000 0.05 1.12 Q7 1 0.6085 0.4549 0.8120 11.00000 0.05 1.09 Q8 1 0.6510 1.0152 0.7986 11.00000 0.05 1.03 Q9 1 0.6766 0.9850 0.8586 11.00000 0.05 0.94 Q10 1 0.6279 0.6286 0.8583 11.00000 0.05 0.91 Q11 1 0.5443 0.5208 0.5620 11.00000 0.05 0.90 Q12 1 0.6544 0.4920 0.8487 11.00000 0.05 0.89 Q13 1 0.7090 0.7629 0.8792 11.00000 0.05 0.84 Q14 1 0.7136 0.7468 0.9112 11.00000 0.05 0.83 Q15 1 0.3575 0.4737 0.4680 11.00000 0.05 0.81 Q16 1 0.3411 0.4476 0.4422 11.00000 0.05 0.81 Q17 1 0.6012 0.9908 0.8828 11.00000 0.05 0.80 Q18 1 0.7433 0.5051 0.8581 11.00000 0.05 0.78 Q19 1 0.5462 0.6462 0.6078 11.00000 0.05 0.78 Q20 1 0.4109 0.2600 0.4920 11.00000 0.05 0.77 ; 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-0.3795 44 12 0 2.8025 -0.4869 44 12 1 1.2550 0.0036 44 12 2 1.8456 0.3809 44 12 3 -1.2951 1.4515 44 12 4 3.4613 -0.2570 45 1 0 -5.2709 -0.2936 45 1 1 -1.0146 -0.5757 45 1 2 0.8236 0.3342 45 1 3 3.2997 -0.8134 45 1 4 2.7617 -0.2279 45 1 5 2.7448 1.0142 45 1 6 -1.6696 0.7164 45 1 7 0.1947 -1.4102 45 1 8 -6.5234 -0.3278 45 1 9 -1.5191 0.7120 45 1 10 -1.8193 0.5753 45 1 11 -3.3114 -0.6445 45 1 12 0.2439 0.5315 45 1 13 -2.1128 -0.4189 45 1 14 -0.4653 0.0631 45 3 0 5.1813 0.0889 45 3 1 -4.0882 -0.2545 45 3 2 6.2479 0.7629 45 3 3 -0.3550 -0.7227 45 3 4 4.5493 -0.5494 45 3 5 -6.0845 0.5855 45 3 6 3.1652 0.3748 45 3 7 -0.0310 0.3357 45 3 8 0.4105 -0.7797 45 3 9 4.6292 -0.4996 45 3 10 -0.4295 0.3546 45 3 11 -1.2466 1.1540 45 3 12 6.2985 1.9865 45 3 13 -5.8047 -0.8169 45 5 0 0.5914 -0.4658 45 5 1 4.0329 0.6869 45 5 2 0.8595 -0.4268 45 5 3 5.1901 0.4113 45 5 4 -5.0492 0.4930 45 5 5 1.8103 -0.7360 45 5 6 -0.9942 0.2047 45 5 7 -3.0068 0.2024 45 5 8 -6.2219 -0.1676 45 5 9 0.2536 0.1291 45 5 10 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2 8 -0.1699 1.0636 46 2 9 0.2171 -0.9655 46 2 10 2.8576 -1.0506 46 2 11 7.5143 0.2569 46 2 12 8.5839 -1.3670 46 4 0 3.7220 1.1968 46 4 1 4.4267 0.4629 46 4 2 -10.6322 -0.2866 46 4 3 4.2958 -0.3107 46 4 4 -2.8390 -0.2246 46 4 5 7.2371 0.1722 46 4 6 -6.1296 0.3447 46 4 7 -0.2554 1.0549 46 4 8 1.4980 0.4823 46 4 9 8.6149 -0.0737 46 4 10 -6.7226 -0.5883 46 4 11 2.9895 -0.7984 46 6 0 1.7296 0.3468 46 6 1 -3.9032 -0.1701 46 6 2 1.6678 -0.0493 46 6 3 -3.6910 -0.4532 46 6 4 -0.1094 -0.7628 46 6 5 1.6581 0.5494 46 6 6 3.1151 0.3570 46 6 7 -1.0388 -0.1715 46 6 8 2.4078 -0.1823 46 6 9 4.6067 0.0691 46 6 10 0.6349 0.1642 46 8 0 6.1730 -0.6978 46 8 1 -3.1319 -0.4372 46 8 2 2.6374 0.2144 46 8 3 -1.9777 -0.6103 46 8 4 3.4358 -0.2026 46 8 5 -1.5734 -0.1821 46 8 6 5.0915 1.0236 46 8 7 -1.3397 0.2034 46 8 8 1.8881 -0.9348 46 10 0 5.2097 -0.1552 46 10 1 2.4757 -0.2028 46 10 2 -2.8736 -0.3822 46 10 3 5.7012 0.6644 46 10 4 0.0585 0.0928 46 10 5 -2.2658 -0.1151 46 12 0 -1.0124 0.1600 46 12 1 1.2522 -1.1541 47 1 0 1.8634 0.8836 47 1 1 -0.1472 0.2433 47 1 2 -0.6118 -0.5324 47 1 3 1.3227 -1.0144 47 1 4 -3.0981 0.1860 47 1 5 0.1281 1.2891 47 1 6 -0.6818 0.3713 47 1 7 -2.0822 -0.1591 47 1 8 -6.2940 -1.0153 47 1 9 -1.6925 -0.0145 47 1 10 -6.6851 -0.5399 47 1 11 -3.7118 0.5234 47 3 0 4.0947 -0.7254 47 3 1 -3.0419 0.1553 47 3 2 0.7670 -0.3656 47 3 3 6.3698 0.4059 47 3 4 1.1644 -0.1038 47 3 5 4.8019 -0.1088 47 3 6 5.2238 -0.1477 47 3 7 -1.3736 0.6884 47 3 8 3.3338 -0.8549 47 3 9 -1.1728 0.0301 47 3 10 -4.2316 -0.2862 47 5 0 0.6617 -0.2120 47 5 1 0.4013 0.1140 47 5 2 2.8717 -0.0829 47 5 3 -2.4854 1.3081 47 5 4 -2.8742 0.5567 47 5 5 -3.0290 -0.6325 47 5 6 6.1637 -0.0099 47 5 7 -2.5952 -0.7284 47 5 8 -0.0988 -0.7571 47 5 9 -2.4584 0.6330 47 7 0 0.6181 0.0344 47 7 1 -0.6583 0.0245 47 7 2 2.7590 -0.3274 47 7 3 -2.1078 -0.5350 47 7 4 -3.4484 0.0600 47 7 5 -2.7460 0.5316 47 7 6 -4.7268 0.6886 47 7 7 -5.3316 0.3545 47 7 8 -0.7903 -0.1823 47 9 0 1.0549 -0.0249 47 9 1 3.7708 0.0100 47 9 2 -3.5492 0.0678 47 9 3 1.5189 0.7547 47 9 4 -2.6862 -1.1183 47 9 5 0.0535 0.4402 47 11 0 1.6157 0.2255 47 11 1 -0.8856 -0.9643 47 11 2 2.0332 0.3611 48 0 0 -1.1444 -2.5163 48 0 2 6.0860 1.9851 48 0 4 7.0646 -0.2120 48 0 6 -1.9760 0.0596 48 0 8 -1.7417 2.3127 48 0 10 -1.6587 -0.8844 48 2 0 1.7085 0.0805 48 2 1 -3.9752 1.3583 48 2 2 0.7081 -0.0405 48 2 3 -1.3806 -0.9196 48 2 4 -7.2600 0.1618 48 2 5 2.9746 0.6926 48 2 6 1.5236 0.5820 48 2 7 1.6520 0.1561 48 2 8 2.5557 -0.2066 48 2 9 -2.4840 0.6707 48 4 0 2.5733 0.0545 48 4 1 -0.3608 -0.2212 48 4 2 -2.7604 0.5026 48 4 3 2.6141 -0.4015 48 4 4 -0.7983 -0.6887 48 4 5 -1.3652 -0.6445 48 4 6 -4.6677 1.5940 48 4 7 -0.3748 0.2448 48 4 8 -1.8003 0.2581 48 4 9 0.6069 0.4869 48 6 0 3.0786 0.2380 48 6 1 1.7956 -0.4264 48 6 2 1.3811 0.3697 48 6 3 3.9666 -0.9247 48 6 4 2.7660 -0.0662 48 6 5 2.1862 0.3022 48 6 6 -2.1178 -0.3463 48 6 7 3.7404 0.4687 48 8 0 -1.4974 -0.5287 48 8 1 4.1887 0.0907 48 8 2 -4.2816 0.6513 48 8 3 5.5768 -0.0717 48 8 4 -0.1650 -0.5851 48 8 5 -2.6947 0.3864 48 10 0 1.2429 0.6178 48 10 1 1.6596 -0.7115 48 10 2 -0.0227 0.4810 49 1 0 -2.9263 0.3674 49 1 1 -4.7524 -0.5829 49 1 2 -7.1672 -0.0752 49 1 3 -1.8449 0.3146 49 1 4 1.2018 0.3844 49 1 5 -2.6638 -0.8207 49 1 6 4.4269 -0.8289 49 1 7 -7.6622 -0.2989 49 1 8 3.6928 1.3664 49 3 0 6.9702 0.8042 49 3 1 -2.3664 -0.0150 49 3 2 0.5527 -0.0716 49 3 3 0.3873 0.0703 49 3 4 6.4061 0.1119 49 3 5 1.5525 -0.2178 49 3 6 0.0466 0.6089 49 3 7 1.4960 -1.2294 49 3 8 -2.2201 1.2268 49 5 0 -1.9430 0.1061 49 5 1 -0.7124 0.4315 49 5 2 -4.2247 -0.2277 49 5 3 -0.6665 -0.0436 49 5 4 -2.0485 0.2930 49 5 5 1.9978 -0.3704 49 5 6 2.8152 0.4937 49 7 0 1.5011 -0.2839 49 7 1 -3.8242 0.8862 49 7 2 -1.1468 -0.7146 49 7 3 -3.1796 -0.1975 49 7 4 -1.4675 0.2103 49 7 5 -0.2484 -0.7913 49 9 0 1.2307 -0.1959 49 9 1 -6.0661 -0.6710 49 9 2 0.6676 0.1441 50 0 0 11.9213 -0.2133 50 0 2 2.6348 0.8079 50 0 4 -6.3281 0.6435 50 0 6 -2.9082 -0.9942 50 2 0 -0.8351 1.1368 50 2 1 3.6131 1.2045 50 2 2 0.2341 -1.1166 50 2 3 1.1243 -0.5094 50 2 4 -2.1010 -0.7913 50 2 5 2.2866 0.9262 50 2 6 1.0483 -0.1220 50 4 0 5.9730 -0.4968 50 4 1 -3.4798 -0.7162 50 4 2 -4.4769 -0.0518 50 4 3 -0.6233 0.4197 50 4 4 0.6423 -1.3413 50 4 5 -0.3291 0.1494 50 6 0 2.1499 0.1439 50 6 1 0.0997 0.4496 50 6 2 0.9628 -1.1648 50 6 3 -0.5686 1.3400 50 6 4 -2.8278 -0.5649 50 8 0 0.4452 0.1869 50 8 1 0.8547 -0.2645 50 8 2 -0.4641 0.5075 51 1 0 -3.1652 -1.4735 51 1 1 1.3425 -0.3234 51 1 2 5.5351 -0.4749 51 1 3 -4.2557 0.5517 51 1 4 1.1225 1.0199 51 1 5 2.6394 0.1304 51 3 0 7.1389 -0.1173 51 3 1 0.4371 1.0495 51 3 2 4.5426 1.9423 51 3 3 6.1247 -1.0083 51 3 4 -2.8063 -0.3425 51 5 0 0.7780 -0.3766 51 5 1 2.8045 0.3842 51 5 2 -2.1018 0.9563 51 5 3 4.5240 0.7834 51 7 0 -2.3320 1.3480 51 7 1 1.3125 -1.0393 52 0 0 -6.2977 2.0699 52 0 2 -7.4949 0.9114 52 0 4 -1.5911 -1.4210 52 2 0 -0.9870 1.3687 52 2 1 -9.9956 0.6599 52 2 2 -6.3312 -1.0893 52 2 3 0.9139 0.2284 52 4 0 3.9067 -0.8897 52 4 1 -4.5519 -0.5335 52 4 2 -2.3591 -1.1709 52 6 0 -1.0718 0.6585 52 6 1 -3.2246 -0.2048 53 1 0 12.2868 -0.7888 53 1 1 7.9064 -0.7072 53 1 2 3.1244 0.1238 53 3 0 3.0984 0.4386 53 3 1 -1.7282 -0.0044 53 5 0 1.9721 1.7082 54 0 0 -10.9284 -1.8936 54 2 0 0.1235 0.3196 0 0 0 0.0 0.0 ; _shelx_fab_checksum 72479 _olex2_submission_special_instructions 'No special instructions were received' ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-1-HCla _database_code_depnum_ccdc_archive 'CCDC 2287668' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2023-08-09 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; # start Validation Reply Form _vrf_THETM01_Ti16L4-1-HCla ; PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5558 RESPONSE: A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data parameter ratio that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this. ; _vrf_PLAT084_Ti16L4-1-HCla ; PROBLEM:High wR2 Value (i.e. > 0.25) ................... 0.44 Report RESPONSE:After the crystal was immersed in acid and alkali, cracks appeared on the surface of the crystal, and the high-angle diffraction points disappeared, resulting in poor diffraction data collected. ; _vrf_PLAT242_Ti16L4-1-HCla ; PROBLEM:Low 'MainMol' Ueq as Compared to Neighbors of C1 Check RESPONSE:The C1 atom is connected to the terminal chloride ion on chloroacetic acid, which is somewhat disordered and has a high temperature factor, leading to the occurrence of this warning. ; _vrf_PLAT341_Ti16L4-1-HCla ; PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02979 Ang RESPONSE:This error is due to the presence of many disordered tert butyl groups and solvent molecules in the structure. ; # end Validation Reply Form _audit_creation_date 2023-04-14 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C380 H452 Cl4 O72 Ti16, 30[H2O], 16[H2O], 2[H2O], 2[H2O]' _chemical_formula_sum 'C380 H552 Cl4 O122 Ti16' _chemical_formula_weight 7980.38 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0300 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 39.051(3) _cell_length_b 32.810(3) _cell_length_c 37.614(3) _cell_angle_alpha 90 _cell_angle_beta 115.050(3) _cell_angle_gamma 90 _cell_volume 43661(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9699 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 38.886 _cell_measurement_theta_min 3.068 _shelx_estimated_absorpt_T_max 0.563 _shelx_estimated_absorpt_T_min 0.411 _exptl_absorpt_coefficient_mu 2.162 _exptl_absorpt_correction_T_max 0.7483 _exptl_absorpt_correction_T_min 0.6389 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III' _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.214 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 16912 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1644 _diffrn_reflns_av_unetI/netI 0.1401 _diffrn_reflns_Laue_measured_fraction_full 0.984 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 146370 _diffrn_reflns_point_group_measured_fraction_full 0.984 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 42.494 _diffrn_reflns_theta_max 42.494 _diffrn_reflns_theta_min 2.359 _diffrn_ambient_temperature 100.00 _diffrn_detector_area_resol_mean ' 7.39 for PHOTON III' _diffrn_detector_type 'Bruker Photon III 28' _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device 'Bruker D8 Venture' _diffrn_measurement_device_type 'Bruker D8 with PHOTON III 28detector' _diffrn_measurement_method 'Profile data from \q/2\q scans' _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34138 _diffrn_source ? _diffrn_source_current 3.57 _diffrn_source_power 0.24972149999999999 _diffrn_source_voltage 69.95 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 13036 _reflns_number_total 23005 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_collection 'Bruker APEX3 Bruker-AXS, Madison WI' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 1.152 _refine_diff_density_min -0.526 _refine_diff_density_rms 0.114 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2481 _refine_ls_number_reflns 23005 _refine_ls_number_restraints 917 _refine_ls_R_factor_all 0.1794 _refine_ls_R_factor_gt 0.1329 _refine_ls_restrained_S_all 1.114 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+200.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3450 _refine_ls_wR_factor_ref 0.3742 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C81-C66 1.45 with sigma of 0.01 O2-C66 1.5 with sigma of 0.01 C95-C96 2.3 with sigma of 0.01 C66-C82 1.45 with sigma of 0.01 C86-C73 1.5 with sigma of 0.01 C91-C97 2.3 with sigma of 0.01 C25-C64 2.3 with sigma of 0.01 C25-C28 2.3 with sigma of 0.01 C42-C43 1.5 with sigma of 0.01 C78-C79 1.5 with sigma of 0.01 C80-C79 1.5 with sigma of 0.01 C87-C67 2.3 with sigma of 0.01 C74-C41 2.3 with sigma of 0.01 C27-C62 \\sim C27-C28 with sigma of 0.02 C27-C65 \\sim C27-C25 with sigma of 0.02 C27-C63 \\sim C27-C64 with sigma of 0.02 C31-C36 \\sim C31-C35 with sigma of 0.02 C31-C34 \\sim C31-C33 with sigma of 0.02 C31-C32 \\sim C31-C37 with sigma of 0.02 C48-C57 \\sim C48-C56 with sigma of 0.02 C48-C55 \\sim C48-C60 with sigma of 0.02 C48-C59 \\sim C48-C58 with sigma of 0.02 C51-C52 \\sim C51-C54 with sigma of 0.02 C51-C50 \\sim C51-C53 with sigma of 0.02 C51-C38 \\sim C51-C49 with sigma of 0.02 C04Z-C75 \\sim C04Z-C41 with sigma of 0.02 C04Z-C76 \\sim C04Z-C70 with sigma of 0.02 C04Z-C69 \\sim C04Z-C74 with sigma of 0.02 C86-C68 \\sim C86-C87 with sigma of 0.02 C86-C77 \\sim C86-C88 with sigma of 0.02 C86-C73 \\sim C86-C67 with sigma of 0.02 C20-C23 \\sim C20-C26 with sigma of 0.02 C20-C22 \\sim C20-C19 with sigma of 0.02 C20-C102 \\sim C20-C24 with sigma of 0.02 C13-C14 \\sim C12-C14 with sigma of 0.02 C104-C14 \\sim C103-C14 with sigma of 0.02 C11-C14 \\sim C105-C14 with sigma of 0.02 C21-C95 \\sim C21-C97 with sigma of 0.02 C21-C96 \\sim C21-C91 with sigma of 0.02 C21-C93 \\sim C21-C94 with sigma of 0.02 C98-C048 \\sim C99-C048 with sigma of 0.02 C100-C048 \\sim C84-C048 with sigma of 0.02 C048-C90 \\sim C048-C101 with sigma of 0.02 C72-C4 \\sim C72-C3 with sigma of 0.02 C72-C6 \\sim C72-C5 with sigma of 0.02 C72-C2 \\sim C72-C111 with sigma of 0.02 3. Rigid bond restraints O2, C66 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 4. Uiso/Uaniso restraints and constraints C111 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C98 \\sim C99 \\sim C100 \\sim C84 \\sim C90 \\sim C101: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C81 \\sim C66 \\sim C82 \\sim O2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C61 \\sim C27 \\sim C29 \\sim C30 \\sim C62 \\sim C63 \\sim C65 \\sim C64 \\sim C25 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C21 \\sim C95 \\sim C96 \\sim C93: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C31 \\sim C32 \\sim C34 \\sim C36 \\sim C33 \\sim C35 \\sim C37: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C48 \\sim C55 \\sim C57 \\sim C59 \\sim C56 \\sim C58 \\sim C60: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C38 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C74 \\sim C75 \\sim C41 \\sim C76 \\sim C70 \\sim C69: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C77 \\sim C88 \\sim C73 \\sim C67 \\sim C68 \\sim C86 \\sim C87: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C78 \\sim C79 \\sim C80: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C19 \\sim C23 \\sim C26 \\sim C20 \\sim C22 \\sim C24 \\sim C102: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C103 \\sim C104 \\sim C105 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C91 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C111) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 5. Rigid body (RIGU) restrains C62, C63, C65 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C64, C25, C28 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 Cl3 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C32, C34, C36 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C33, C35, C37 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C55, C57, C59 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C56, C58, C60 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C52, C50, C38 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C54, C53, C49 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C75, C76, C69 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C41, C70, C74 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C68, C77, C73 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C87, C88, C67 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C23, C22, C102 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C26, C19, C24 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C13, C104, C11 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C12, C103, C105 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C95, C96, C93 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C97, C91, C94 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C98, C100, C90 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C99, C84, C101 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)= Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=1-FVAR(1) Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)= Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(1) Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)= Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(2) Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)= Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(2) Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)= Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(3) Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)= Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(3) Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)= Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(4) Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)= Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(4) Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)= Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=1-FVAR(5) Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)= Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(5) Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)= Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=1-FVAR(6) Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)= Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(6) Sof(O2)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)= Sof(H82C)=Sof(C66)=Sof(H66)=1-FVAR(7) Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C79)=Sof(H79)=Sof(C78)=Sof(H78A)= Sof(H78B)=Sof(H78C)=Sof(O1)=FVAR(7) Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)= Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(8) Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)= Sof(C102)=Sof(H10L)=Sof(H10M)=Sof(H10N)=FVAR(8) Sof(C103)=Sof(H10O)=Sof(H10P)=Sof(H10Q)=Sof(C12)=Sof(H12A)=Sof(H12B)= Sof(H12C)=Sof(C105)=Sof(H10R)=Sof(H10S)=Sof(H10T)=1-FVAR(9) Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C104)=Sof(H10G)=Sof(H10H)= Sof(H10I)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(9) Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)= Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=1-FVAR(10) Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)= Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(10) Sof(C101)=Sof(H10U)=Sof(H10V)=Sof(H10W)=Sof(C99)=Sof(H99A)=Sof(H99B)= Sof(H99C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=1-FVAR(11) Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C100)=Sof(H10D)=Sof(H10E)= Sof(H10F)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(11) Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C111)=Sof(H11D)=Sof(H11E)=Sof(H11F)= Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(12) Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C2)= Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(12) Fixed Sof: H1BC(0.75) H1BD(0.75) H1AA(0.25) H1AB(0.25) Cl3(0.75) Cl2(0.25) 7.a Riding coordinates: C04P(H04A,H04B,H04D), C71(H71A,H71B,H71C), C04Y(H04E,H04F,H04H), C13(H13A, H13B,H13C), C17(H17A,H17B,H17C), C109(H10A,H10B,H10C), C05F(H05A,H05B,H05C), C05G(H05D,H05E,H05F), C4(H4A,H4B,H4C), C75(H75A,H75B,H75C), C18(H18A,H18B, H18C), C98(H98A,H98B,H98C), C05Q(H05G,H05H,H05I), C76(H76A,H76B,H76C), C83(H83A,H83B,H83C), C6(H6A,H6B,H6C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C100(H10D,H10E,H10F), C06C(H06A,H06B,H06C), C2(H2A,H2B,H2C), C52(H52A,H52B, H52C), C16(H16A,H16B,H16C), C50(H50A,H50B,H50C), C104(H10G,H10H,H10I), C69(H69A,H69B,H69C), C11(H11A,H11B,H11C), C044(H04M,H04N,H04O), C050(H05J,H05K, H05L), C68(H68A,H68B,H68C), C056(H05M,H05N,H05O), C059(H05P,H05Q,H05R), C90(H90A,H90B,H90C), C38(H38A,H38B,H38C), C102(H10L,H10M,H10N), C77(H77A,H77B, H77C), C85(H85A,H85B,H85C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C59(H59A, H59B,H59C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C56(H56A,H56B, H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C95(H95A, H95B,H95C), C96(H96A,H96B,H96C), C93(H93A,H93B,H93C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C37(H37A,H37B, H37C), C73(H73A,H73B,H73C), C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C54(H54A, H54B,H54C), C80(H80A,H80B,H80C), C78(H78A,H78B,H78C), C41(H41A,H41B,H41C), C70(H70A,H70B,H70C), C74(H74A,H74B,H74C), C88(H88A,H88B,H88C), C67(H67A,H67B, H67C), C87(H87A,H87B,H87C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C26(H26A, H26B,H26C), C24(H24A,H24B,H24C), C19(H19A,H19B,H19C), C103(H10O,H10P,H10Q), C12(H12A,H12B,H12C), C105(H10R,H10S,H10T), C97(H97A,H97B,H97C), C91(H91A,H91B, H91C), C94(H94A,H94B,H94C), C101(H10U,H10V,H10W), C99(H99A,H99B,H99C), C84(H84A,H84B,H84C), C5(H5A,H5B,H5C), C111(H11D,H11E,H11F), C3(H3A,H3B,H3C) 7.b Ternary CH refined with riding coordinates: C055(H055), C79(H79), C66(H66) 7.c Secondary CH2 refined with riding coordinates: C01I(H01A,H01B), C01S(H01C,H01D), C43(H43A,H43B), C02F(H02A,H02B), C02K(H02D, H02E), C03D(H03A,H03B), C03E(H03C,H03D), C03J(H03E,H03F), C03R(H03G,H03H), C03S(H03J,H03K), C03Y(H03L,H03M), C1(H1BC,H1BD), C1(H1AA,H1AB), C10(H10J,H10K), C028(H02F,H02G), C036(H03N,H03O), C039(H03P,H03Q), C040(H04I,H04K), C047(H04P, H04Q) 7.d Aromatic/amide H refined with riding coordinates: C7(H7), C01T(H01T), C108(H108), C01Z(H01Z), C02C(H02C), C02M(H02M), C02N(H02N), C02O(H02O), C02U(H02U), C02W(H02W), C02X(H02X), C44(H44), C03I(H03I), C03X(H03X), C04C(H04C), C04G(H04G), C04J(H04J), C04L(H04L), C04S(H04S), C04W(H04W), C107(H107), C46(H46), C61(H61), C024(H024), C025(H025), C30(H30), C041(H041), C042(H042), C043(H043), C045(H045), C049(H049), C051(H051) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti01 Ti 0.35794(5) 0.66476(6) 0.30929(6) 0.0607(6) Uani 1 1 d . . . . . Ti02 Ti 0.47072(5) 0.53805(6) 0.30534(6) 0.0611(6) Uani 1 1 d . . . . . Ti03 Ti 0.43512(5) 0.94848(6) 0.26246(6) 0.0589(6) Uani 1 1 d . . . . . Ti04 Ti 0.40444(5) 0.82067(6) 0.36378(6) 0.0604(6) Uani 1 1 d . . . . . Ti05 Ti 0.38401(6) 0.86706(7) 0.28453(6) 0.0715(7) Uani 1 1 d . . . . . Ti06 Ti 0.45573(5) 0.90620(7) 0.34571(6) 0.0697(7) Uani 1 1 d . . . . . Ti07 Ti 0.43408(6) 0.61555(8) 0.34869(7) 0.0865(8) Uani 1 1 d . . . . . Ti08 Ti 0.38980(7) 0.58118(8) 0.26689(6) 0.0905(9) Uani 1 1 d . . . . . Cl1 Cl 0.35051(17) 0.4857(2) 0.35307(19) 0.191(3) Uani 1 1 d . . . A 1 O00A O 0.42129(18) 0.9048(2) 0.2857(2) 0.0608(19) Uani 1 1 d . . . . . O00B O 0.35743(17) 0.8368(2) 0.31163(19) 0.0569(18) Uani 1 1 d . . . . . O00C O 0.40021(18) 0.6478(2) 0.3650(2) 0.061(2) Uani 1 1 d . . . . . O00D O 0.38763(19) 0.6263(2) 0.2980(2) 0.0618(19) Uani 1 1 d . . . . . O00E O 0.36734(17) 0.7743(3) 0.3651(2) 0.0591(19) Uani 1 1 d . . . . . O00F O 0.39339(18) 0.7113(3) 0.3078(2) 0.0599(19) Uani 1 1 d . . . . . O00G O 0.3894(2) 0.8513(2) 0.3929(2) 0.067(2) Uani 1 1 d . . . . . O00H O 0.48724(19) 0.4985(2) 0.2713(2) 0.064(2) Uani 1 1 d . . . . . O00I O 0.52686(19) 0.9886(2) 0.2452(2) 0.0591(19) Uani 1 1 d . . . . . O00J O 0.47080(18) 0.9532(2) 0.3234(2) 0.065(2) Uani 1 1 d . . . . . O00K O 0.47335(18) 0.9086(2) 0.2553(2) 0.0581(19) Uani 1 1 d . . . . . O00L O 0.42382(18) 0.8589(2) 0.3396(2) 0.0618(19) Uani 1 1 d . . . . . O00M O 0.34777(19) 0.7115(2) 0.34192(19) 0.0585(19) Uani 1 1 d . . . . . O00N O 0.44274(19) 0.5807(2) 0.3124(2) 0.066(2) Uani 1 1 d . . . . . O00O O 0.4460(2) 0.8023(2) 0.4059(2) 0.068(2) Uani 1 1 d . . . . . O00P O 0.41694(18) 0.5335(2) 0.2587(2) 0.063(2) Uani 1 1 d . . . . . O00Q O 0.46030(19) 0.4947(2) 0.3274(2) 0.065(2) Uani 1 1 d . . . . . O00R O 0.32468(18) 0.6827(2) 0.2612(2) 0.066(2) Uani 1 1 d . . . . . O00S O 0.41452(19) 0.7740(2) 0.33249(19) 0.0584(19) Uani 1 1 d . . . . . O00T O 0.3512(2) 0.8564(2) 0.2363(2) 0.080(2) Uani 1 1 d . . . . . O00U O 0.40380(18) 0.9422(2) 0.2101(2) 0.065(2) Uani 1 1 d . . . . . O00V O 0.41064(18) 0.9922(3) 0.2682(2) 0.067(2) Uani 1 1 d . . . . . O00W O 0.48701(18) 0.5783(2) 0.2719(2) 0.060(2) Uani 1 1 d . . . . . O00X O 0.5185(2) 0.5447(2) 0.3450(2) 0.075(2) Uani 1 1 d . . . . . O00Y O 0.4074(2) 0.9422(2) 0.3426(2) 0.076(2) Uani 1 1 d . . . . . O00Z O 0.4990(2) 0.8770(3) 0.3560(2) 0.085(3) Uani 1 1 d . . . . . O3 O 0.3765(3) 0.5459(3) 0.3082(4) 0.117(3) Uani 1 1 d . U . A 1 O03W O 0.4539(3) 0.6648(3) 0.3218(3) 0.118(3) Uani 1 1 d . . . . . O010 O 0.3578(2) 0.9155(3) 0.2908(3) 0.085(3) Uani 1 1 d . . . . . O011 O 0.32281(18) 0.6352(2) 0.3167(2) 0.065(2) Uani 1 1 d . . . . . O012 O 0.4727(2) 0.9245(3) 0.3949(2) 0.086(3) Uani 1 1 d . . . . . O014 O 0.4121(2) 0.8200(2) 0.2711(2) 0.077(2) Uani 1 1 d . . . . . O015 O 0.3821(3) 0.6054(3) 0.2229(3) 0.123(4) Uani 1 1 d . . . . . O018 O 0.4762(2) 0.6297(4) 0.3855(3) 0.126(4) Uani 1 1 d . . . . . O031 O 0.4204(3) 0.5702(3) 0.3694(3) 0.111(3) Uani 1 1 d . . . A 1 C42 C 0.3951(4) 0.5479(5) 0.3481(5) 0.092(4) Uani 1 1 d D U . A 1 C8 C 0.3104(3) 0.8007(4) 0.2076(3) 0.065(3) Uani 1 1 d . . . . . C01B C 0.4983(3) 0.9830(4) 0.3433(3) 0.066(3) Uani 1 1 d . . . . . C110 C 0.2822(3) 0.7942(4) 0.1361(4) 0.068(3) Uani 1 1 d . . . . . C01D C 0.3982(3) 0.5105(4) 0.1928(4) 0.067(3) Uani 1 1 d . . . . . C01E C 0.4308(3) 0.6796(4) 0.4276(3) 0.062(3) Uani 1 1 d . . . . . C01F C 0.500000 0.9725(5) 0.250000 0.064(5) Uani 1 2 d S T P . . C01G C 0.3180(3) 0.8320(4) 0.2997(3) 0.063(3) Uani 1 1 d . . . . . C01H C 0.5446(3) 0.4920(4) 0.3925(3) 0.068(3) Uani 1 1 d . . . . . C01I C 0.5507(3) 0.6067(4) 0.3996(4) 0.077(4) Uani 1 1 d . . . . . H01A H 0.575000 0.614515 0.399171 0.093 Uiso 1 1 calc R U . . . H01B H 0.531047 0.608810 0.372251 0.093 Uiso 1 1 calc R U . . . C01J C 0.2897(3) 0.6548(4) 0.1973(3) 0.071(3) Uani 1 1 d . . . . . C01K C 0.5535(3) 0.5635(4) 0.4112(4) 0.072(3) Uani 1 1 d . . . . . C01L C 0.3913(3) 0.4663(4) 0.2394(3) 0.064(3) Uani 1 1 d . . . . . C01M C 0.2651(3) 0.6623(4) 0.3147(3) 0.068(3) Uani 1 1 d . . . . . C7 C 0.2857(3) 0.7803(4) 0.1731(3) 0.065(3) Uani 1 1 d . . . . . H7 H 0.271623 0.757409 0.174730 0.078 Uiso 1 1 calc R U . . . C01O C 0.5806(3) 0.5109(5) 0.4605(3) 0.076(4) Uani 1 1 d . . . . . C01P C 0.4108(3) 1.0346(4) 0.2662(4) 0.071(3) Uani 1 1 d . . . . . C01Q C 0.3965(3) 1.0519(4) 0.2308(4) 0.071(3) Uani 1 1 d . . . . . C01R C 0.4258(3) 1.0552(4) 0.3017(4) 0.071(3) Uani 1 1 d . . . . . C01S C 0.3180(3) 0.7825(3) 0.2473(3) 0.062(3) Uani 1 1 d . . . . . H01C H 0.345664 0.781772 0.263441 0.075 Uiso 1 1 calc R U . . . H01D H 0.308681 0.754062 0.243509 0.075 Uiso 1 1 calc R U . . . C01T C 0.5653(3) 0.4802(5) 0.4311(4) 0.093(4) Uani 1 1 d . . . . . H01T H 0.569328 0.452201 0.437952 0.112 Uiso 1 1 calc R U . . . C01U C 0.500000 0.5618(5) 0.250000 0.058(4) Uani 1 2 d S T P . . C01V C 0.3299(3) 0.8351(4) 0.2039(4) 0.065(3) Uani 1 1 d . . . . . C01W C 0.3686(3) 0.9539(4) 0.1861(3) 0.068(3) Uani 1 1 d . . . . . C108 C 0.3039(3) 0.8260(4) 0.1353(3) 0.074(4) Uani 1 1 d . . . . . H108 H 0.302156 0.834523 0.110464 0.089 Uiso 1 1 calc R U . . . C01Y C 0.4674(3) 0.8205(4) 0.4414(3) 0.069(3) Uani 1 1 d . . . . . C01Z C 0.2609(3) 0.7992(4) 0.2583(4) 0.077(4) Uani 1 1 d . . . . . H01Z H 0.248048 0.780894 0.237285 0.093 Uiso 1 1 calc R U . . . C43 C 0.3931(6) 0.5082(5) 0.3686(6) 0.149(7) Uani 1 1 d D U . A 1 H43A H 0.402301 0.513896 0.396980 0.179 Uiso 1 1 calc R U . A 1 H43B H 0.410831 0.488490 0.365490 0.179 Uiso 1 1 calc R U . A 1 C02A C 0.3611(3) 0.6034(4) 0.1816(4) 0.075(3) Uani 1 1 d . . . . . C02B C 0.2905(3) 0.6664(4) 0.2338(4) 0.073(4) Uani 1 1 d . . . . . C02C C 0.2618(3) 0.8443(4) 0.3075(4) 0.073(3) Uani 1 1 d . . . . . H02C H 0.249476 0.856914 0.321666 0.088 Uiso 1 1 calc R U . . . C02D C 0.5044(3) 0.8310(4) 0.4499(4) 0.078(4) Uani 1 1 d . . . . . C02E C 0.5376(3) 0.5326(4) 0.3815(3) 0.067(3) Uani 1 1 d . . . . . C02F C 0.4560(3) 0.7026(4) 0.4145(4) 0.074(4) Uani 1 1 d . . . . . H02A H 0.456797 0.731471 0.422549 0.089 Uiso 1 1 calc R U . . . H02B H 0.445315 0.701867 0.385473 0.089 Uiso 1 1 calc R U . . . C02G C 0.3588(3) 0.9954(4) 0.1784(4) 0.082(4) Uani 1 1 d . . . . . C9 C 0.3287(3) 0.8473(4) 0.1682(3) 0.067(3) Uani 1 1 d . . . . . C02I C 0.5468(3) 0.8503(4) 0.4156(4) 0.067(3) Uani 1 1 d . . . . . C02K C 0.2580(3) 0.6871(4) 0.2782(4) 0.080(4) Uani 1 1 d . . . . . H02D H 0.276656 0.709556 0.286016 0.096 Uiso 1 1 calc R U . . . H02E H 0.232694 0.699680 0.269425 0.096 Uiso 1 1 calc R U . . . C02L C 0.3934(3) 0.7425(4) 0.3271(3) 0.056(3) Uani 1 1 d . . . . . C02M C 0.4331(4) 0.6861(4) 0.4653(4) 0.083(4) Uani 1 1 d . . . . . H02M H 0.452182 0.703824 0.482499 0.099 Uiso 1 1 calc R U . . . C02N C 0.3562(3) 0.5810(4) 0.1196(3) 0.074(4) Uani 1 1 d . . . . . H02N H 0.364929 0.564067 0.104663 0.089 Uiso 1 1 calc R U . . . C02O C 0.3956(4) 1.0955(5) 0.2309(4) 0.086(4) Uani 1 1 d . . . . . H02O H 0.385131 1.109580 0.206566 0.104 Uiso 1 1 calc R U . . . C02P C 0.3432(3) 0.9229(4) 0.1657(4) 0.076(4) Uani 1 1 d . . . . . C02Q C 0.4094(4) 1.1179(4) 0.2651(5) 0.082(4) Uani 1 1 d . . . . . C02R C 0.5351(3) 0.8777(4) 0.3847(4) 0.076(4) Uani 1 1 d . . . . . C02S C 0.500000 0.9244(5) 0.250000 0.065(5) Uani 1 2 d S T P . . C02T C 0.4623(4) 0.4526(4) 0.3266(3) 0.075(3) Uani 1 1 d . . . . . C02U C 0.4241(4) 1.0965(5) 0.2991(4) 0.079(4) Uani 1 1 d . . . . . H02U H 0.433977 1.111541 0.322886 0.095 Uiso 1 1 calc R U . . . C02V C 0.3674(3) 0.7429(4) 0.3460(3) 0.061(3) Uani 1 1 d . . . . . C02W C 0.5739(3) 0.5515(4) 0.4499(4) 0.072(3) Uani 1 1 d . . . . . H02W H 0.583554 0.571739 0.469657 0.086 Uiso 1 1 calc R U . . . C02X C 0.2557(3) 0.6373(4) 0.1711(4) 0.091(4) Uani 1 1 d . . . . . H02X H 0.254323 0.627241 0.146871 0.109 Uiso 1 1 calc R U . . . C02Y C 0.4528(3) 0.8242(5) 0.4685(4) 0.090(4) Uani 1 1 d . . . . . C02Z C 0.2410(3) 0.8175(4) 0.2761(4) 0.079(4) Uani 1 1 d . . . . . C44 C 0.5258(4) 0.7033(4) 0.4631(4) 0.088(4) Uani 1 1 d . . . . . H44 H 0.520844 0.725621 0.476339 0.105 Uiso 1 1 calc R U . . . C03B C 0.5351(3) 0.9743(4) 0.3535(3) 0.072(3) Uani 1 1 d . . . . . C03C C 0.4306(4) 0.4321(4) 0.3065(4) 0.083(4) Uani 1 1 d . . . . . C03D C 0.3475(3) 0.6032(4) 0.3923(4) 0.077(4) Uani 1 1 d . . . . . H03A H 0.345756 0.581765 0.409928 0.093 Uiso 1 1 calc R U . . . H03B H 0.354981 0.589905 0.372962 0.093 Uiso 1 1 calc R U . . . C03E C 0.3223(3) 0.6636(4) 0.1869(3) 0.070(3) Uani 1 1 d . . . . . H03C H 0.344776 0.669038 0.211718 0.084 Uiso 1 1 calc R U . . . H03D H 0.316369 0.689193 0.171511 0.084 Uiso 1 1 calc R U . . . C03F C 0.3080(4) 0.6233(4) 0.3701(4) 0.080(4) Uani 1 1 d . . . . . C03G C 0.6116(3) 0.8780(5) 0.4402(4) 0.088(4) Uani 1 1 d . . . . . C03H C 0.2553(4) 0.7749(4) 0.0969(4) 0.089(4) Uani 1 1 d . . . . . C03I C 0.3077(4) 0.8653(5) 0.4126(4) 0.098(5) Uani 1 1 d . . . . . H03I H 0.283478 0.877673 0.400814 0.117 Uiso 1 1 calc R U . . . C03J C 0.4083(3) 0.5509(4) 0.1815(3) 0.069(3) Uani 1 1 d . . . . . H03E H 0.420511 0.546324 0.163537 0.083 Uiso 1 1 calc R U . . . H03F H 0.426956 0.564444 0.205340 0.083 Uiso 1 1 calc R U . . . C03K C 0.2499(4) 0.6477(4) 0.3696(5) 0.085(4) Uani 1 1 d . . . . . C03M C 0.3778(4) 0.6332(4) 0.4161(4) 0.079(4) Uani 1 1 d . . . . . C03N C 0.5616(4) 0.9044(4) 0.3812(4) 0.079(4) Uani 1 1 d . . . . . C03O C 0.1984(3) 0.8101(5) 0.2649(5) 0.099(5) Uani 1 1 d . . . . . C03P C 0.3721(4) 0.4433(6) 0.1714(5) 0.099(5) Uani 1 1 d . . . . . C03Q C 0.5535(4) 1.0413(6) 0.3819(4) 0.097(5) Uani 1 1 d . . . . . C03R C 0.5198(3) 0.8201(4) 0.4202(3) 0.073(3) Uani 1 1 d . . . . . H03G H 0.532916 0.793483 0.427801 0.088 Uiso 1 1 calc R U . . . H03H H 0.498205 0.816449 0.394327 0.088 Uiso 1 1 calc R U . . . C03S C 0.4448(3) 1.0316(4) 0.3407(4) 0.073(3) Uani 1 1 d . . . . . H03J H 0.444021 1.048440 0.362208 0.088 Uiso 1 1 calc R U . . . H03K H 0.430393 1.006298 0.339001 0.088 Uiso 1 1 calc R U . . . C03U C 0.3743(3) 0.9433(5) 0.3165(4) 0.084(4) Uani 1 1 d . . . . . C03X C 0.5983(3) 0.9038(4) 0.4086(4) 0.077(4) Uani 1 1 d . . . . . H03X H 0.615654 0.922233 0.405532 0.092 Uiso 1 1 calc R U . . . C03Y C 0.5484(3) 0.9342(5) 0.3456(4) 0.086(4) Uani 1 1 d . . . . . H03L H 0.569664 0.938850 0.338289 0.104 Uiso 1 1 calc R U . . . H03M H 0.527648 0.921249 0.322925 0.104 Uiso 1 1 calc R U . . . C45 C 0.5625(4) 0.6889(5) 0.4758(4) 0.110(5) Uani 1 1 d . . . . . C04C C 0.5156(4) 1.0502(4) 0.3706(4) 0.089(4) Uani 1 1 d . . . . . H04C H 0.508803 1.076298 0.376447 0.107 Uiso 1 1 calc R U . . . C04D C 0.3789(3) 0.8297(4) 0.4480(4) 0.081(4) Uani 1 1 d . . . . . C04E C 0.2233(3) 0.6338(5) 0.1785(4) 0.100(5) Uani 1 1 d . . . . . C04G C 0.3064(3) 0.9334(4) 0.1405(4) 0.098(5) Uani 1 1 d . . . . . H04G H 0.288811 0.912299 0.127793 0.118 Uiso 1 1 calc R U . . . C04H C 0.4083(5) 0.6675(5) 0.4789(4) 0.097(4) Uani 1 1 d . . . . . C04J C 0.3824(4) 0.6404(4) 0.4547(4) 0.090(4) Uani 1 1 d . . . . . H04J H 0.366955 0.625838 0.464213 0.108 Uiso 1 1 calc R U . . . C04K C 0.6053(3) 0.4964(5) 0.5028(4) 0.093(4) Uani 1 1 d . . . . . C04L C 0.5852(4) 0.8510(5) 0.4430(4) 0.097(4) Uani 1 1 d . . . . . H04L H 0.593346 0.832382 0.464351 0.116 Uiso 1 1 calc R U . . . C51 C 0.4076(5) 1.1653(5) 0.2637(5) 0.117(5) Uani 1 1 d D U . . . C20 C 0.6513(4) 0.8759(5) 0.4704(4) 0.098(4) Uani 1 1 d D U . . . C04P C 0.6202(4) 0.5325(5) 0.5311(4) 0.105(5) Uani 1 1 d . . . . . H04A H 0.635741 0.550889 0.523478 0.157 Uiso 1 1 d R U . . . H04B H 0.598691 0.547569 0.531448 0.157 Uiso 1 1 d R U . . . H04D H 0.635521 0.521519 0.557358 0.157 Uiso 1 1 d R U . . . C89 C 0.5114(4) 0.8589(5) 0.5108(5) 0.105(5) Uani 1 1 d . U . . . C71 C 0.2311(4) 0.8059(5) 0.0679(4) 0.126(6) Uani 1 1 d . U . . . H71A H 0.216057 0.819310 0.079838 0.188 Uiso 1 1 d R U . . . H71B H 0.246817 0.826210 0.062758 0.188 Uiso 1 1 d R U . . . H71C H 0.214137 0.793010 0.043198 0.188 Uiso 1 1 d R U . . . C04S C 0.3547(4) 0.8291(5) 0.4667(4) 0.102(5) Uani 1 1 d . . . . . H04S H 0.362759 0.816162 0.491504 0.122 Uiso 1 1 calc R U . . . C04T C 0.5369(4) 0.8873(6) 0.5499(5) 0.112(5) Uani 1 1 d . . . . . C72 C 0.3058(4) 0.6058(5) 0.0549(4) 0.094(4) Uani 1 1 d D U . . . C1 C 0.3508(4) 0.9800(5) 0.3165(4) 0.107(5) Uani 1 1 d . . . . . H1BC H 0.323851 0.972074 0.305449 0.128 Uiso 0.75 1 calc R U P B 2 H1BD H 0.353783 1.001443 0.299559 0.128 Uiso 0.75 1 calc R U P B 2 H1AA H 0.366552 1.004707 0.320486 0.128 Uiso 0.25 1 calc R U P C 1 H1AB H 0.344475 0.977671 0.339296 0.128 Uiso 0.25 1 calc R U P C 1 C04W C 0.5257(4) 0.8506(5) 0.4838(4) 0.111(6) Uani 1 1 d . . . . . H04W H 0.550682 0.858731 0.489027 0.134 Uiso 1 1 calc R U . . . C107 C 0.4746(5) 0.8430(5) 0.5047(5) 0.114(5) Uani 1 1 d . U . . . H107 H 0.465570 0.845339 0.524434 0.136 Uiso 1 1 calc R U . . . C04Y C 0.5843(4) 0.4672(5) 0.5166(4) 0.098(4) Uani 1 1 d . . . . . H04E H 0.561407 0.480726 0.515415 0.147 Uiso 1 1 d R U . . . H04F H 0.577167 0.442966 0.499835 0.147 Uiso 1 1 d R U . . . H04H H 0.600197 0.459166 0.543745 0.147 Uiso 1 1 d R U . . . C04Z C 0.2926(4) 0.8452(7) 0.4700(5) 0.133(7) Uani 1 1 d D . . . . C46 C 0.5692(4) 0.6557(5) 0.4555(4) 0.094(4) Uani 1 1 d . . . . . H46 H 0.594302 0.645634 0.465124 0.112 Uiso 1 1 calc R U . . . C13 C 0.6229(6) 1.0550(9) 0.4187(9) 0.112(8) Uani 0.629(18) 1 d D U P D 1 H13A H 0.642506 1.075082 0.432993 0.167 Uiso 0.629(18) 1 d R U P D 1 H13B H 0.624406 1.032282 0.436263 0.167 Uiso 0.629(18) 1 d R U P D 1 H13C H 0.626796 1.044712 0.396243 0.167 Uiso 0.629(18) 1 d R U P D 1 C92 C 0.2944(4) 0.9734(5) 0.1330(5) 0.108(5) Uani 1 1 d . U . . . C17 C 0.2387(5) 1.0142(6) 0.1245(7) 0.159(7) Uani 1 1 d . U . . . H17A H 0.237764 1.001085 0.147525 0.239 Uiso 1 1 d R U . . . H17B H 0.254834 1.038435 0.132895 0.239 Uiso 1 1 d R U . . . H17C H 0.213064 1.022335 0.106215 0.239 Uiso 1 1 d R U . . . C15 C 0.2551(6) 0.9854(7) 0.1033(7) 0.148(7) Uani 1 1 d . U . . . C109 C 0.2296(5) 0.7423(5) 0.1043(5) 0.135(6) Uani 1 1 d . U . . . H10A H 0.245733 0.720750 0.121136 0.203 Uiso 1 1 d R U . . . H10B H 0.214943 0.754780 0.117126 0.203 Uiso 1 1 d R U . . . H10C H 0.212363 0.730680 0.079076 0.203 Uiso 1 1 d R U . . . C05F C 0.5188(6) 0.9638(6) 0.4494(6) 0.164(8) Uani 1 1 d . . . . . H05A H 0.522308 0.981665 0.471525 0.245 Uiso 1 1 d R U . . . H05B H 0.530968 0.937475 0.459305 0.245 Uiso 1 1 d R U . . . H05C H 0.530088 0.976385 0.433285 0.245 Uiso 1 1 d R U . . . C05G C 0.5142(5) 0.9266(6) 0.5485(5) 0.137(7) Uani 1 1 d . . . . . H05D H 0.509113 0.941765 0.524396 0.206 Uiso 1 1 d R U . . . H05E H 0.490243 0.919175 0.549356 0.206 Uiso 1 1 d R U . . . H05F H 0.529083 0.943545 0.571325 0.206 Uiso 1 1 d R U . . . C4 C 0.3339(6) 0.6127(9) 0.0384(6) 0.119(7) Uani 0.759(16) 1 d D U P E 1 H4A H 0.332424 0.590360 0.020529 0.179 Uiso 0.759(16) 1 d R U P E 1 H4B H 0.359404 0.613700 0.059809 0.179 Uiso 0.759(16) 1 d R U P E 1 H4C H 0.328444 0.638570 0.024029 0.179 Uiso 0.759(16) 1 d R U P E 1 C75 C 0.2838(7) 0.8877(6) 0.4777(7) 0.118(7) Uani 0.756(15) 1 d D U P F 1 H75A H 0.271917 0.902552 0.452848 0.178 Uiso 0.756(15) 1 d R U P F 1 H75B H 0.266477 0.886742 0.490368 0.178 Uiso 0.756(15) 1 d R U P F 1 H75C H 0.307207 0.903112 0.494958 0.178 Uiso 0.756(15) 1 d R U P F 1 C18 C 0.5371(6) 0.8596(7) 0.5793(7) 0.173(8) Uani 1 1 d . U . . . H18A H 0.511200 0.854568 0.576158 0.259 Uiso 1 1 d R U . . . H18B H 0.548971 0.833608 0.578088 0.259 Uiso 1 1 d R U . . . H18C H 0.551651 0.872588 0.604698 0.259 Uiso 1 1 d R U . . . C98 C 0.2385(6) 0.6328(7) 0.4308(6) 0.120(7) Uani 0.75(2) 1 d D U P G 1 H98A H 0.217397 0.623873 0.436456 0.180 Uiso 0.75(2) 1 d R U P G 1 H98B H 0.254107 0.652293 0.450936 0.180 Uiso 0.75(2) 1 d R U P G 1 H98C H 0.253937 0.609183 0.430956 0.180 Uiso 0.75(2) 1 d R U P G 1 C86 C 0.4177(6) 0.6705(6) 0.5229(6) 0.135(5) Uani 1 1 d D U . . . C05Q C 0.5718(6) 0.8984(6) 0.5519(6) 0.163(8) Uani 1 1 d . . . . . H05G H 0.586211 0.873541 0.553367 0.245 Uiso 1 1 d R U . . . H05H H 0.568621 0.913911 0.528487 0.245 Uiso 1 1 d R U . . . H05I H 0.585381 0.915061 0.575347 0.245 Uiso 1 1 d R U . . . C76 C 0.2554(6) 0.8183(8) 0.4403(7) 0.138(7) Uani 0.756(15) 1 d D U P F 1 H76A H 0.237505 0.815810 0.452232 0.207 Uiso 0.756(15) 1 d R U P F 1 H76B H 0.242945 0.831580 0.414672 0.207 Uiso 0.756(15) 1 d R U P F 1 H76C H 0.264075 0.791150 0.436972 0.207 Uiso 0.756(15) 1 d R U P F 1 C83 C 0.2293(5) 0.9491(6) 0.0900(6) 0.173(8) Uani 1 1 d . U . . . H83A H 0.239278 0.930219 0.076496 0.260 Uiso 1 1 d R U . . . H83B H 0.227838 0.935319 0.112365 0.260 Uiso 1 1 d R U . . . H83C H 0.204078 0.958279 0.071776 0.260 Uiso 1 1 d R U . . . C6 C 0.2774(5) 0.6406(7) 0.0380(5) 0.106(7) Uani 0.759(16) 1 d D U P E 1 H6A H 0.288369 0.665886 0.052146 0.159 Uiso 0.759(16) 1 d R U P E 1 H6B H 0.254279 0.634116 0.040936 0.159 Uiso 0.759(16) 1 d R U P E 1 H6C H 0.271479 0.644116 0.010126 0.159 Uiso 0.759(16) 1 d R U P E 1 C23 C 0.6679(5) 0.8368(7) 0.4653(6) 0.095(6) Uani 0.629(13) 1 d D U P H 1 H23A H 0.653039 0.813903 0.467849 0.142 Uiso 0.629(13) 1 d R U P H 1 H23B H 0.667409 0.836483 0.438979 0.142 Uiso 0.629(13) 1 d R U P H 1 H23C H 0.694129 0.834263 0.484989 0.142 Uiso 0.629(13) 1 d R U P H 1 C22 C 0.6554(6) 0.8822(9) 0.5089(6) 0.096(6) Uani 0.629(13) 1 d D U P H 1 H22A H 0.646320 0.909760 0.510252 0.143 Uiso 0.629(13) 1 d R U P H 1 H22B H 0.640910 0.862320 0.516332 0.143 Uiso 0.629(13) 1 d R U P H 1 H22C H 0.682260 0.880150 0.526982 0.143 Uiso 0.629(13) 1 d R U P H 1 C47 C 0.5420(3) 0.6369(4) 0.4229(4) 0.077(4) Uani 1 1 d . . . . . C100 C 0.2167(8) 0.6966(6) 0.3934(8) 0.124(7) Uani 0.75(2) 1 d D U P G 1 H10D H 0.199362 0.707309 0.367718 0.186 Uiso 0.75(2) 1 d R U P G 1 H10E H 0.240842 0.711089 0.402598 0.186 Uiso 0.75(2) 1 d R U P G 1 H10F H 0.205652 0.700469 0.412198 0.186 Uiso 0.75(2) 1 d R U P G 1 C06C C 0.4483(6) 0.9386(7) 0.4402(7) 0.171(9) Uani 1 1 d . . . . . H06A H 0.423011 0.933793 0.419280 0.257 Uiso 1 1 d R U . . . H06B H 0.459321 0.912653 0.452660 0.257 Uiso 1 1 d R U . . . H06C H 0.446411 0.957043 0.459790 0.257 Uiso 1 1 d R U . . . C2 C 0.2876(7) 0.5633(7) 0.0433(7) 0.135(8) Uani 0.759(16) 1 d D U P E 1 H2A H 0.269929 0.563926 0.015495 0.202 Uiso 0.759(16) 1 d R U P E 1 H2B H 0.273959 0.556256 0.059115 0.202 Uiso 0.759(16) 1 d R U P E 1 H2C H 0.307229 0.542826 0.047405 0.202 Uiso 0.759(16) 1 d R U P E 1 C52 C 0.4237(10) 1.1854(8) 0.3030(7) 0.122(7) Uani 0.581(17) 1 d D U P I 1 H52A H 0.410120 1.176568 0.318420 0.183 Uiso 0.581(17) 1 d R U P I 1 H52B H 0.450370 1.177648 0.316710 0.183 Uiso 0.581(17) 1 d R U P I 1 H52C H 0.421710 1.215028 0.299720 0.183 Uiso 0.581(17) 1 d R U P I 1 C16 C 0.2575(6) 1.0111(7) 0.0681(7) 0.189(9) Uani 1 1 d . U . . . H16A H 0.273631 1.035126 0.078197 0.284 Uiso 1 1 d R U . . . H16B H 0.268641 0.992876 0.055247 0.284 Uiso 1 1 d R U . . . H16C H 0.232311 1.019626 0.049197 0.284 Uiso 1 1 d R U . . . C50 C 0.3632(8) 1.1744(9) 0.2509(10) 0.137(9) Uani 0.581(17) 1 d D U P I 1 H50A H 0.347046 1.161926 0.225631 0.206 Uiso 0.581(17) 1 d R U P I 1 H50B H 0.355996 1.164086 0.271231 0.206 Uiso 0.581(17) 1 d R U P I 1 H50C H 0.359966 1.204086 0.248921 0.206 Uiso 0.581(17) 1 d R U P I 1 C104 C 0.5766(9) 1.0930(11) 0.4387(9) 0.138(9) Uani 0.629(18) 1 d D U P D 1 H10G H 0.551330 1.105185 0.429083 0.207 Uiso 0.629(18) 1 d R U P D 1 H10H H 0.578550 1.070575 0.456593 0.207 Uiso 0.629(18) 1 d R U P D 1 H10I H 0.595640 1.113725 0.452573 0.207 Uiso 0.629(18) 1 d R U P D 1 C69 C 0.3083(6) 0.8206(7) 0.5076(7) 0.127(7) Uani 0.756(15) 1 d D U P F 1 H69A H 0.331264 0.834458 0.525780 0.190 Uiso 0.756(15) 1 d R U P F 1 H69B H 0.289674 0.820237 0.518750 0.190 Uiso 0.756(15) 1 d R U P F 1 H69C H 0.314434 0.792527 0.503480 0.190 Uiso 0.756(15) 1 d R U P F 1 C11 C 0.5783(8) 1.1084(7) 0.3724(8) 0.122(9) Uani 0.629(18) 1 d D U P D 1 H11A H 0.552299 1.118609 0.362290 0.183 Uiso 0.629(18) 1 d R U P D 1 H11B H 0.595969 1.130979 0.384160 0.183 Uiso 0.629(18) 1 d R U P D 1 H11C H 0.582819 1.096619 0.350800 0.183 Uiso 0.629(18) 1 d R U P D 1 C48 C 0.3537(6) 0.4123(6) 0.1395(6) 0.133(6) Uani 1 1 d D U . . . C61 C 0.4321(4) 0.3890(4) 0.3069(4) 0.097(4) Uani 1 1 d . U . . . H61 H 0.409789 0.373787 0.292627 0.117 Uiso 1 1 calc R U . . . C016 C 0.500000 0.5163(6) 0.250000 0.063(5) Uani 1 2 d S T P . . C017 C 0.4020(3) 0.5032(4) 0.2303(4) 0.067(3) Uani 1 1 d . . . . . C020 C 0.2994(3) 0.8061(4) 0.2694(3) 0.067(3) Uani 1 1 d . . . . . C021 C 0.2596(3) 0.6652(4) 0.2418(3) 0.074(3) Uani 1 1 d . . . . . C21 C 0.1884(5) 0.6186(6) 0.1458(5) 0.120(5) Uani 1 1 d D U . . . C022 C 0.2994(3) 0.8525(4) 0.3180(3) 0.070(3) Uani 1 1 d . . . . . C023 C 0.2975(4) 0.6392(4) 0.3340(4) 0.072(3) Uani 1 1 d . . . . . C024 C 0.2835(4) 0.6276(4) 0.3883(5) 0.090(4) Uani 1 1 d . . . . . H024 H 0.290231 0.616502 0.413683 0.108 Uiso 1 1 calc R U . . . C025 C 0.2418(3) 0.6643(4) 0.3342(4) 0.081(4) Uani 1 1 d . . . . . H025 H 0.218482 0.678426 0.321627 0.098 Uiso 1 1 calc R U . . . C026 C 0.4022(3) 0.6532(4) 0.4025(4) 0.067(3) Uani 1 1 d . . . . . C10 C 0.3560(3) 0.8803(4) 0.1673(4) 0.073(3) Uani 1 1 d . . . . . H10J H 0.380144 0.877182 0.190995 0.088 Uiso 1 1 calc R U . . . H10K H 0.361396 0.875441 0.144211 0.088 Uiso 1 1 calc R U . . . C27 C 0.4654(5) 0.3216(5) 0.3273(5) 0.131(5) Uani 1 1 d D U . . . C028 C 0.3932(3) 0.4546(4) 0.2808(4) 0.077(4) Uani 1 1 d . . . . . H02F H 0.391195 0.479686 0.294483 0.093 Uiso 1 1 calc R U . . . H02G H 0.371469 0.436857 0.277270 0.093 Uiso 1 1 calc R U . . . C029 C 0.3664(4) 0.8504(4) 0.4126(4) 0.072(3) Uani 1 1 d . . . . . C29 C 0.4654(5) 0.3692(4) 0.3275(5) 0.106(4) Uani 1 1 d . U . . . C30 C 0.4974(4) 0.3919(4) 0.3454(4) 0.102(4) Uani 1 1 d . U . . . H30 H 0.520980 0.378333 0.358222 0.123 Uiso 1 1 calc R U . . . C030 C 0.3298(4) 0.8664(4) 0.3925(4) 0.078(4) Uani 1 1 d . . . . . C31 C 0.5947(5) 0.7095(6) 0.5107(5) 0.135(6) Uani 1 1 d D U . . . C032 C 0.3332(3) 0.6320(4) 0.1643(3) 0.065(3) Uani 1 1 d . . . . . C033 C 0.3189(4) 0.8469(5) 0.4498(4) 0.105(5) Uani 1 1 d . . . . . C034 C 0.4967(4) 0.4340(4) 0.3455(4) 0.083(4) Uani 1 1 d . . . . . C035 C 0.4859(3) 1.0208(4) 0.3502(3) 0.073(3) Uani 1 1 d . . . . . C036 C 0.5357(3) 0.4567(4) 0.3615(4) 0.085(4) Uani 1 1 d . . . . . H03N H 0.538570 0.468143 0.338544 0.102 Uiso 1 1 calc R U . . . H03O H 0.555663 0.435827 0.373143 0.102 Uiso 1 1 calc R U . . . C037 C 0.3746(3) 0.5794(4) 0.1615(3) 0.063(3) Uani 1 1 d . . . . . C106 C 0.3258(3) 0.6068(4) 0.1003(3) 0.072(3) Uani 1 1 d . U . . . C039 C 0.3886(3) 1.0291(4) 0.1935(4) 0.077(4) Uani 1 1 d . . . . . H03P H 0.412853 1.016905 0.196376 0.093 Uiso 1 1 calc R U . . . H03Q H 0.381728 1.049692 0.172296 0.093 Uiso 1 1 calc R U . . . C39 C 0.5042(4) 0.6524(5) 0.4133(4) 0.094(4) Uani 1 1 d . . . . . C40 C 0.4961(4) 0.6857(4) 0.4313(4) 0.079(4) Uani 1 1 d . . . . . C040 C 0.4154(4) 0.8047(5) 0.4642(4) 0.093(4) Uani 1 1 d . . . . . H04I H 0.411073 0.780470 0.447197 0.111 Uiso 1 1 calc R U . . . H04K H 0.419241 0.794693 0.490470 0.111 Uiso 1 1 calc R U . . . C041 C 0.5626(4) 1.0042(5) 0.3744(4) 0.094(4) Uani 1 1 d . . . . . H041 H 0.588586 0.997441 0.383454 0.112 Uiso 1 1 calc R U . . . C042 C 0.3754(3) 0.4364(5) 0.2090(5) 0.091(4) Uani 1 1 d . . . . . H042 H 0.366929 0.411172 0.214757 0.110 Uiso 1 1 calc R U . . . C043 C 0.3149(3) 0.6326(4) 0.1232(4) 0.080(4) Uani 1 1 d . . . . . H043 H 0.294477 0.651000 0.110548 0.096 Uiso 1 1 calc R U . . . C044 C 0.1779(3) 0.8507(5) 0.2561(5) 0.123(6) Uani 1 1 d . . . . . H04M H 0.189534 0.868047 0.279486 0.184 Uiso 1 1 d R U . . . H04N H 0.180434 0.863827 0.233976 0.184 Uiso 1 1 d R U . . . H04O H 0.151094 0.846837 0.249856 0.184 Uiso 1 1 d R U . . . C045 C 0.2265(3) 0.6480(5) 0.2135(4) 0.095(5) Uani 1 1 d . . . . . H045 H 0.205021 0.646160 0.219213 0.114 Uiso 1 1 calc R U . . . C047 C 0.3178(4) 0.8840(4) 0.3524(4) 0.082(4) Uani 1 1 d . . . . . H04P H 0.340190 0.896237 0.350576 0.099 Uiso 1 1 calc R U . . . H04Q H 0.299454 0.906167 0.348816 0.099 Uiso 1 1 calc R U . . . C048 C 0.2229(4) 0.6535(5) 0.3899(4) 0.095(4) Uani 1 1 d D . . . . C049 C 0.3822(4) 0.4805(5) 0.1630(4) 0.086(4) Uani 1 1 d . . . . . H049 H 0.378564 0.486484 0.136940 0.103 Uiso 1 1 calc R U . . . C050 C 0.1812(3) 0.7818(5) 0.2303(5) 0.126(6) Uani 1 1 d . . . . . H05J H 0.183540 0.794293 0.207781 0.189 Uiso 1 1 d R U . . . H05K H 0.194450 0.755553 0.236311 0.189 Uiso 1 1 d R U . . . H05L H 0.154450 0.777483 0.224071 0.189 Uiso 1 1 d R U . . . C051 C 0.3221(4) 1.0045(4) 0.1542(4) 0.111(5) Uani 1 1 d . . . . . H051 H 0.314365 1.032266 0.151185 0.133 Uiso 1 1 calc R U . . . C68 C 0.4247(9) 0.7162(8) 0.5371(10) 0.112(7) Uani 0.592(18) 1 d D U P J 1 H68A H 0.400887 0.731402 0.526928 0.168 Uiso 0.592(18) 1 d R U P J 1 H68B H 0.436257 0.717182 0.565858 0.168 Uiso 0.592(18) 1 d R U P J 1 H68C H 0.441907 0.728352 0.527288 0.168 Uiso 0.592(18) 1 d R U P J 1 C055 C 0.4754(5) 0.9548(7) 0.4244(5) 0.126(6) Uani 1 1 d . . . . . H055 H 0.464041 0.980471 0.409853 0.152 Uiso 1 1 calc R U . . . C056 C 0.1955(4) 0.7872(6) 0.3001(5) 0.128(6) Uani 1 1 d . . . . . H05M H 0.208174 0.760638 0.304507 0.192 Uiso 1 1 d R U . . . H05N H 0.206874 0.803618 0.324007 0.192 Uiso 1 1 d R U . . . H05O H 0.168574 0.783178 0.293207 0.192 Uiso 1 1 d R U . . . C14 C 0.5839(6) 1.0743(6) 0.4053(6) 0.137(6) Uani 1 1 d D . . . . C059 C 0.6413(4) 0.4742(5) 0.5037(5) 0.114(5) Uani 1 1 d . . . . . H05P H 0.633564 0.450187 0.486598 0.170 Uiso 1 1 d R U . . . H05Q H 0.655544 0.492767 0.494538 0.170 Uiso 1 1 d R U . . . H05R H 0.657284 0.465657 0.530648 0.170 Uiso 1 1 d R U . . . C90 C 0.1868(6) 0.6310(7) 0.3662(10) 0.121(8) Uani 0.75(2) 1 d D U P G 1 H90A H 0.191782 0.601668 0.367413 0.182 Uiso 0.75(2) 1 d R U P G 1 H90B H 0.176692 0.640148 0.338823 0.182 Uiso 0.75(2) 1 d R U P G 1 H90C H 0.168262 0.636658 0.376803 0.182 Uiso 0.75(2) 1 d R U P G 1 C38 C 0.4166(10) 1.1843(11) 0.2333(8) 0.127(8) Uani 0.581(17) 1 d D U P I 1 H38A H 0.442249 1.175928 0.237797 0.191 Uiso 0.581(17) 1 d R U P I 1 H38B H 0.398459 1.173458 0.208047 0.191 Uiso 0.581(17) 1 d R U P I 1 H38C H 0.415099 1.214088 0.232937 0.191 Uiso 0.581(17) 1 d R U P I 1 C102 C 0.6762(6) 0.9115(8) 0.4589(7) 0.100(6) Uani 0.629(13) 1 d D U P H 1 H10L H 0.674788 0.904594 0.433019 0.150 Uiso 0.629(13) 1 d R U P H 1 H10M H 0.665348 0.938634 0.457999 0.150 Uiso 0.629(13) 1 d R U P H 1 H10N H 0.702648 0.911394 0.478219 0.150 Uiso 0.629(13) 1 d R U P H 1 C77 C 0.3959(9) 0.6471(10) 0.5351(10) 0.131(7) Uani 0.592(18) 1 d D U P J 1 H77A H 0.405966 0.644837 0.563751 0.196 Uiso 0.592(18) 1 d R U P J 1 H77B H 0.370566 0.659077 0.524801 0.196 Uiso 0.592(18) 1 d R U P J 1 H77C H 0.394586 0.619946 0.523751 0.196 Uiso 0.592(18) 1 d R U P J 1 C85 C 0.2796(6) 0.7538(7) 0.0779(5) 0.161(8) Uani 1 1 d . . . . . H85A H 0.295972 0.774156 0.073911 0.241 Uiso 1 1 d R U . . . H85B H 0.295232 0.732526 0.095721 0.241 Uiso 1 1 d R U . . . H85C H 0.263152 0.741536 0.052651 0.241 Uiso 1 1 d R U . . . C55 C 0.3808(8) 0.3785(9) 0.1505(9) 0.143(8) Uani 0.593(18) 1 d D U P K 2 H55A H 0.403529 0.390040 0.149462 0.215 Uiso 0.593(18) 1 d R U P K 2 H55B H 0.387379 0.366190 0.176272 0.215 Uiso 0.593(18) 1 d R U P K 2 H55C H 0.370119 0.357570 0.130092 0.215 Uiso 0.593(18) 1 d R U P K 2 C57 C 0.3499(10) 0.4238(10) 0.1006(6) 0.122(8) Uani 0.593(18) 1 d D U P K 2 H57A H 0.334030 0.448213 0.092595 0.183 Uiso 0.593(18) 1 d R U P K 2 H57B H 0.374770 0.429823 0.101325 0.183 Uiso 0.593(18) 1 d R U P K 2 H57C H 0.337940 0.401773 0.081785 0.183 Uiso 0.593(18) 1 d R U P K 2 C59 C 0.3205(10) 0.3914(11) 0.1423(10) 0.152(9) Uani 0.593(18) 1 d D U P K 2 H59A H 0.330724 0.375664 0.166744 0.228 Uiso 0.593(18) 1 d R U P K 2 H59B H 0.299704 0.408634 0.141634 0.228 Uiso 0.593(18) 1 d R U P K 2 H59C H 0.311014 0.372704 0.119894 0.228 Uiso 0.593(18) 1 d R U P K 2 C62 C 0.4470(9) 0.3081(7) 0.2846(7) 0.147(8) Uani 0.696(15) 1 d D U P L 2 H62A H 0.420748 0.317305 0.275654 0.220 Uiso 0.696(15) 1 d R U P L 2 H62B H 0.457758 0.319745 0.267564 0.220 Uiso 0.696(15) 1 d R U P L 2 H62C H 0.447598 0.278325 0.283424 0.220 Uiso 0.696(15) 1 d R U P L 2 C63 C 0.5062(7) 0.3048(6) 0.3445(8) 0.140(8) Uani 0.696(15) 1 d D U P L 2 H63A H 0.520420 0.315196 0.330310 0.210 Uiso 0.696(15) 1 d R U P L 2 H63B H 0.518810 0.313236 0.372100 0.210 Uiso 0.696(15) 1 d R U P L 2 H63C H 0.505120 0.275006 0.342970 0.210 Uiso 0.696(15) 1 d R U P L 2 C65 C 0.4441(8) 0.3068(7) 0.3481(8) 0.141(7) Uani 0.696(15) 1 d D U P L 2 H65A H 0.456686 0.316940 0.375099 0.212 Uiso 0.696(15) 1 d R U P L 2 H65B H 0.417906 0.316550 0.336139 0.212 Uiso 0.696(15) 1 d R U P L 2 H65C H 0.444276 0.276920 0.348339 0.212 Uiso 0.696(15) 1 d R U P L 2 C32 C 0.5805(8) 0.7472(9) 0.5258(8) 0.157(9) Uani 0.678(18) 1 d D U P M 1 H32A H 0.574875 0.764033 0.502446 0.236 Uiso 0.678(18) 1 d R U P M 1 H32B H 0.558305 0.746303 0.531606 0.236 Uiso 0.678(18) 1 d R U P M 1 H32C H 0.601875 0.759033 0.548186 0.236 Uiso 0.678(18) 1 d R U P M 1 C34 C 0.6211(6) 0.7289(8) 0.4942(7) 0.135(9) Uani 0.678(18) 1 d D U P M 1 H34A H 0.606339 0.746353 0.471757 0.203 Uiso 0.678(18) 1 d R U P M 1 H34B H 0.633319 0.707283 0.485677 0.203 Uiso 0.678(18) 1 d R U P M 1 H34C H 0.640489 0.745253 0.514657 0.203 Uiso 0.678(18) 1 d R U P M 1 C36 C 0.6159(10) 0.6790(10) 0.5412(9) 0.146(10) Uani 0.678(18) 1 d D U P M 1 H36A H 0.599704 0.663975 0.550728 0.220 Uiso 0.678(18) 1 d R U P M 1 H36B H 0.626994 0.659925 0.528968 0.220 Uiso 0.678(18) 1 d R U P M 1 H36C H 0.636054 0.692735 0.563288 0.220 Uiso 0.678(18) 1 d R U P M 1 Cl3 Cl 0.3647(2) 1.0003(3) 0.3657(3) 0.194(4) Uani 0.75 1 d . . P N 2 C56 C 0.3691(13) 0.4072(16) 0.1108(12) 0.121(9) Uani 0.407(18) 1 d D U P K 1 H56A H 0.363954 0.433361 0.096934 0.181 Uiso 0.407(18) 1 d R U P K 1 H56B H 0.396134 0.401051 0.121134 0.181 Uiso 0.407(18) 1 d R U P K 1 H56C H 0.354584 0.385641 0.092694 0.181 Uiso 0.407(18) 1 d R U P K 1 C58 C 0.3151(11) 0.4300(13) 0.1110(12) 0.153(9) Uani 0.407(18) 1 d D U P K 1 H58A H 0.297772 0.436106 0.123051 0.230 Uiso 0.407(18) 1 d R U P K 1 H58B H 0.320132 0.454926 0.099741 0.230 Uiso 0.407(18) 1 d R U P K 1 H58C H 0.303572 0.409626 0.090291 0.230 Uiso 0.407(18) 1 d R U P K 1 C60 C 0.3435(16) 0.3741(12) 0.1526(14) 0.138(9) Uani 0.407(18) 1 d D U P K 1 H60A H 0.366954 0.363342 0.173141 0.207 Uiso 0.407(18) 1 d R U P K 1 H60B H 0.326234 0.381962 0.164171 0.207 Uiso 0.407(18) 1 d R U P K 1 H60C H 0.331564 0.352972 0.132671 0.207 Uiso 0.407(18) 1 d R U P K 1 C64 C 0.4766(17) 0.3075(16) 0.3704(9) 0.139(9) Uani 0.304(15) 1 d D U P L 1 H64A H 0.501295 0.319742 0.386195 0.208 Uiso 0.304(15) 1 d R U P L 1 H64B H 0.458065 0.317632 0.379465 0.208 Uiso 0.304(15) 1 d R U P L 1 H64C H 0.478445 0.277812 0.373085 0.208 Uiso 0.304(15) 1 d R U P L 1 C95 C 0.1787(11) 0.6340(13) 0.1075(9) 0.129(8) Uani 0.46(2) 1 d D U P O 1 H95A H 0.175205 0.663615 0.106221 0.193 Uiso 0.46(2) 1 d R U P O 1 H95B H 0.198635 0.626855 0.099341 0.193 Uiso 0.46(2) 1 d R U P O 1 H95C H 0.155005 0.620775 0.090071 0.193 Uiso 0.46(2) 1 d R U P O 1 C96 C 0.1977(11) 0.5718(9) 0.1371(13) 0.129(9) Uani 0.46(2) 1 d D U P O 1 H96A H 0.219517 0.571057 0.130613 0.194 Uiso 0.46(2) 1 d R U P O 1 H96B H 0.203587 0.556327 0.161303 0.194 Uiso 0.46(2) 1 d R U P O 1 H96C H 0.175777 0.559577 0.115653 0.194 Uiso 0.46(2) 1 d R U P O 1 C93 C 0.1580(11) 0.6135(13) 0.1629(13) 0.101(9) Uani 0.46(2) 1 d D U P O 1 H93A H 0.133307 0.624417 0.145104 0.151 Uiso 0.46(2) 1 d R U P O 1 H93B H 0.166367 0.626627 0.188624 0.151 Uiso 0.46(2) 1 d R U P O 1 H93C H 0.155887 0.584007 0.165814 0.151 Uiso 0.46(2) 1 d R U P O 1 C25 C 0.4298(9) 0.2996(16) 0.3080(14) 0.149(10) Uani 0.304(15) 1 d D U P L 1 H25A H 0.417918 0.306189 0.325573 0.223 Uiso 0.304(15) 1 d R U P L 1 H25B H 0.413148 0.307909 0.281193 0.223 Uiso 0.304(15) 1 d R U P L 1 H25C H 0.435888 0.270109 0.308593 0.223 Uiso 0.304(15) 1 d R U P L 1 C28 C 0.4853(15) 0.3104(16) 0.3018(16) 0.148(10) Uani 0.304(15) 1 d D U P L 1 H28A H 0.462400 0.323040 0.282070 0.222 Uiso 0.304(15) 1 d R U P L 1 H28B H 0.507610 0.324640 0.302520 0.222 Uiso 0.304(15) 1 d R U P L 1 H28C H 0.486280 0.281690 0.294980 0.222 Uiso 0.304(15) 1 d R U P L 1 C33 C 0.6066(17) 0.7543(10) 0.5164(18) 0.146(10) Uani 0.322(18) 1 d D U P M 2 H33A H 0.587398 0.770113 0.495280 0.220 Uiso 0.322(18) 1 d R U P M 2 H33B H 0.631288 0.758403 0.516000 0.220 Uiso 0.322(18) 1 d R U P M 2 H33C H 0.607768 0.763263 0.541740 0.220 Uiso 0.322(18) 1 d R U P M 2 C35 C 0.624(2) 0.677(2) 0.529(2) 0.141(13) Uani 0.322(18) 1 d D U P M 2 H35A H 0.611166 0.655183 0.536634 0.211 Uiso 0.322(18) 1 d R U P M 2 H35B H 0.631046 0.667553 0.508714 0.211 Uiso 0.322(18) 1 d R U P M 2 H35C H 0.646446 0.685733 0.552214 0.211 Uiso 0.322(18) 1 d R U P M 2 C37 C 0.5792(13) 0.7058(19) 0.5430(12) 0.149(10) Uani 0.322(18) 1 d D U P M 2 H37A H 0.556836 0.723132 0.530687 0.224 Uiso 0.322(18) 1 d R U P M 2 H37B H 0.572006 0.679892 0.550937 0.224 Uiso 0.322(18) 1 d R U P M 2 H37C H 0.598016 0.719572 0.566157 0.224 Uiso 0.322(18) 1 d R U P M 2 C73 C 0.4554(7) 0.6490(9) 0.5461(8) 0.141(8) Uani 0.592(18) 1 d D U P J 1 H73A H 0.473482 0.662289 0.538009 0.211 Uiso 0.592(18) 1 d R U P J 1 H73B H 0.464042 0.651999 0.574479 0.211 Uiso 0.592(18) 1 d R U P J 1 H73C H 0.453562 0.620019 0.539299 0.211 Uiso 0.592(18) 1 d R U P J 1 C49 C 0.3981(15) 1.1805(16) 0.2239(9) 0.128(10) Uani 0.419(17) 1 d D U P I 2 H49A H 0.416243 1.172611 0.213418 0.193 Uiso 0.419(17) 1 d R U P I 2 H49B H 0.372823 1.171082 0.206138 0.193 Uiso 0.419(17) 1 d R U P I 2 H49C H 0.397963 1.210292 0.226208 0.193 Uiso 0.419(17) 1 d R U P I 2 C53 C 0.3831(13) 1.1829(12) 0.2854(13) 0.137(9) Uani 0.419(17) 1 d D U P I 2 H53A H 0.358518 1.172054 0.282082 0.206 Uiso 0.419(17) 1 d R U P I 2 H53B H 0.402548 1.174494 0.311002 0.206 Uiso 0.419(17) 1 d R U P I 2 H53C H 0.381828 1.212764 0.284102 0.206 Uiso 0.419(17) 1 d R U P I 2 C54 C 0.4490(8) 1.1782(11) 0.2847(13) 0.126(8) Uani 0.419(17) 1 d D U P I 2 H54A H 0.458539 1.167820 0.311651 0.189 Uiso 0.419(17) 1 d R U P I 2 H54B H 0.463729 1.166290 0.271681 0.189 Uiso 0.419(17) 1 d R U P I 2 H54C H 0.451469 1.207930 0.285261 0.189 Uiso 0.419(17) 1 d R U P I 2 O2 O 0.4627(6) 0.5773(7) 0.4023(6) 0.129(6) Uani 0.522(10) 1 d D U P A 2 C80 C 0.2850(7) 0.5519(8) 0.2528(8) 0.090(8) Uani 0.478(10) 1 d D U P A 2 H80A H 0.280735 0.579561 0.241988 0.135 Uiso 0.478(10) 1 d R U P A 2 H80B H 0.260646 0.538501 0.246178 0.135 Uiso 0.478(10) 1 d R U P A 2 H80C H 0.299056 0.553281 0.281468 0.135 Uiso 0.478(10) 1 d R U P A 2 C79 C 0.3072(9) 0.5334(11) 0.2323(9) 0.126(9) Uani 0.478(10) 1 d D U P A 2 H79 H 0.318598 0.507945 0.247304 0.151 Uiso 0.478(10) 1 calc R U P A 2 C78 C 0.2966(9) 0.5230(11) 0.1897(8) 0.127(10) Uani 0.478(10) 1 d D U P A 2 H78A H 0.272833 0.507535 0.179405 0.191 Uiso 0.478(10) 1 d R U P A 2 H78B H 0.292903 0.548615 0.175215 0.191 Uiso 0.478(10) 1 d R U P A 2 H78C H 0.316253 0.506855 0.186535 0.191 Uiso 0.478(10) 1 d R U P A 2 O1 O 0.3394(3) 0.5613(4) 0.2404(4) 0.050(4) Uani 0.478(10) 1 d . . P A 2 C41 C 0.2551(11) 0.867(2) 0.4485(15) 0.125(10) Uani 0.244(15) 1 d D U P F 2 H41A H 0.245364 0.874040 0.467684 0.188 Uiso 0.244(15) 1 d R U P F 2 H41B H 0.262004 0.891360 0.438414 0.188 Uiso 0.244(15) 1 d R U P F 2 H41C H 0.235684 0.851700 0.426724 0.188 Uiso 0.244(15) 1 d R U P F 2 C70 C 0.280(2) 0.7965(12) 0.458(2) 0.147(11) Uani 0.244(15) 1 d D U P F 2 H70A H 0.274296 0.786042 0.479745 0.220 Uiso 0.244(15) 1 d R U P F 2 H70B H 0.257076 0.795052 0.433625 0.220 Uiso 0.244(15) 1 d R U P F 2 H70C H 0.299936 0.780072 0.456345 0.220 Uiso 0.244(15) 1 d R U P F 2 C74 C 0.3087(14) 0.8732(19) 0.5060(14) 0.115(10) Uani 0.244(15) 1 d D U P F 2 H74A H 0.319093 0.897986 0.499905 0.172 Uiso 0.244(15) 1 d R U P F 2 H74B H 0.290113 0.880466 0.516025 0.172 Uiso 0.244(15) 1 d R U P F 2 H74C H 0.329233 0.857416 0.525975 0.172 Uiso 0.244(15) 1 d R U P F 2 C88 C 0.4179(16) 0.6399(13) 0.5469(13) 0.132(9) Uani 0.408(18) 1 d D U P J 2 H88A H 0.443205 0.638323 0.568508 0.197 Uiso 0.408(18) 1 d R U P J 2 H88B H 0.399265 0.644763 0.557578 0.197 Uiso 0.408(18) 1 d R U P J 2 H88C H 0.412015 0.614253 0.532218 0.197 Uiso 0.408(18) 1 d R U P J 2 C67 C 0.4409(9) 0.7094(10) 0.5394(15) 0.116(9) Uani 0.408(18) 1 d D U P J 2 H67A H 0.427760 0.731551 0.521237 0.174 Uiso 0.408(18) 1 d R U P J 2 H67B H 0.444510 0.716911 0.565987 0.174 Uiso 0.408(18) 1 d R U P J 2 H67C H 0.465550 0.704791 0.539117 0.174 Uiso 0.408(18) 1 d R U P J 2 C87 C 0.3778(8) 0.6936(12) 0.5131(11) 0.135(8) Uani 0.408(18) 1 d D U P J 2 H87A H 0.379214 0.703801 0.538132 0.202 Uiso 0.408(18) 1 d R U P J 2 H87B H 0.376714 0.716611 0.496062 0.202 Uiso 0.408(18) 1 d R U P J 2 H87C H 0.355004 0.676871 0.500312 0.202 Uiso 0.408(18) 1 d R U P J 2 C81 C 0.4782(7) 0.5104(7) 0.4302(8) 0.097(7) Uani 0.522(10) 1 d D U P A . H81A H 0.451683 0.503916 0.413613 0.145 Uiso 0.522(10) 1 d R U P . . H81B H 0.492913 0.508506 0.414683 0.145 Uiso 0.522(10) 1 d R U P . . H81C H 0.488233 0.491156 0.452153 0.145 Uiso 0.522(10) 1 d R U P . . C82 C 0.4952(7) 0.5769(8) 0.4762(8) 0.110(8) Uani 0.522(10) 1 d D U P A . H82A H 0.515644 0.594323 0.476499 0.164 Uiso 0.522(10) 1 d R U P . . H82B H 0.475174 0.593873 0.477729 0.164 Uiso 0.522(10) 1 d R U P . . H82C H 0.505014 0.558303 0.498699 0.164 Uiso 0.522(10) 1 d R U P . . C66 C 0.4804(8) 0.5536(7) 0.4402(7) 0.122(7) Uani 0.522(10) 1 d D U P . . H66 H 0.455315 0.551778 0.441287 0.146 Uiso 0.522(10) 1 calc R U P A 2 Cl2 Cl 0.3077(6) 0.9869(7) 0.2730(8) 0.205(10) Uani 0.25 1 d . U P N 1 C26 C 0.6783(9) 0.8773(15) 0.4523(10) 0.099(8) Uani 0.371(13) 1 d D U P H 2 H26A H 0.674409 0.854744 0.433878 0.149 Uiso 0.371(13) 1 d R U P H 2 H26B H 0.675089 0.903284 0.438318 0.149 Uiso 0.371(13) 1 d R U P H 2 H26C H 0.703849 0.875774 0.473398 0.149 Uiso 0.371(13) 1 d R U P H 2 C24 C 0.6557(9) 0.9213(10) 0.4939(10) 0.095(7) Uani 0.371(13) 1 d D U P H 2 H24A H 0.651495 0.944170 0.475796 0.143 Uiso 0.371(13) 1 d R U P H 2 H24B H 0.637045 0.922220 0.504926 0.143 Uiso 0.371(13) 1 d R U P H 2 H24C H 0.681205 0.923240 0.515246 0.143 Uiso 0.371(13) 1 d R U P H 2 C19 C 0.6590(10) 0.8508(12) 0.5034(9) 0.092(7) Uani 0.371(13) 1 d D U P H 2 H19A H 0.643547 0.860534 0.516471 0.138 Uiso 0.371(13) 1 d R U P H 2 H19B H 0.651596 0.822804 0.494141 0.138 Uiso 0.371(13) 1 d R U P H 2 H19C H 0.685746 0.851244 0.521941 0.138 Uiso 0.371(13) 1 d R U P H 2 C103 C 0.5937(14) 1.0631(15) 0.4488(9) 0.131(10) Uani 0.371(18) 1 d D U P D 2 H10O H 0.613462 1.080933 0.466957 0.196 Uiso 0.371(18) 1 d R U P D 2 H10P H 0.602142 1.034662 0.453717 0.196 Uiso 0.371(18) 1 d R U P D 2 H10Q H 0.570602 1.066312 0.452817 0.196 Uiso 0.371(18) 1 d R U P D 2 C12 C 0.6231(9) 1.0732(15) 0.4068(16) 0.108(11) Uani 0.371(18) 1 d D U P D 2 H12A H 0.634230 1.100448 0.409444 0.162 Uiso 0.371(18) 1 d R U P D 2 H12B H 0.640260 1.055568 0.427754 0.162 Uiso 0.371(18) 1 d R U P D 2 H12C H 0.618960 1.061698 0.381244 0.162 Uiso 0.371(18) 1 d R U P D 2 C105 C 0.5646(12) 1.1154(11) 0.4129(17) 0.131(10) Uani 0.371(18) 1 d D U P D 2 H10R H 0.553705 1.111700 0.431830 0.197 Uiso 0.371(18) 1 d R U P D 2 H10S H 0.544315 1.121060 0.386890 0.197 Uiso 0.371(18) 1 d R U P D 2 H10T H 0.582305 1.138350 0.421060 0.197 Uiso 0.371(18) 1 d R U P D 2 C97 C 0.1881(9) 0.5942(12) 0.1154(9) 0.116(8) Uani 0.54(2) 1 d D U P O 2 H97A H 0.192456 0.619859 0.104603 0.175 Uiso 0.54(2) 1 d R U P O 2 H97B H 0.206666 0.573919 0.115923 0.175 Uiso 0.54(2) 1 d R U P O 2 H97C H 0.162556 0.584289 0.098953 0.175 Uiso 0.54(2) 1 d R U P O 2 C91 C 0.1625(11) 0.5922(10) 0.1607(10) 0.113(11) Uani 0.54(2) 1 d D U P O 2 H91A H 0.139741 0.598634 0.164447 0.170 Uiso 0.54(2) 1 d R U P O 2 H91B H 0.156141 0.573004 0.138887 0.170 Uiso 0.54(2) 1 d R U P O 2 H91C H 0.181451 0.579854 0.184757 0.170 Uiso 0.54(2) 1 d R U P O 2 C94 C 0.1669(10) 0.6578(11) 0.1226(12) 0.168(13) Uani 0.54(2) 1 d D U P O 2 H94A H 0.159874 0.674890 0.139876 0.252 Uiso 0.54(2) 1 d R U P O 2 H94B H 0.144033 0.649510 0.099776 0.252 Uiso 0.54(2) 1 d R U P O 2 H94C H 0.183364 0.673310 0.113866 0.252 Uiso 0.54(2) 1 d R U P O 2 C101 C 0.200(2) 0.6158(17) 0.372(3) 0.123(14) Uani 0.25(2) 1 d D U P G 2 H10U H 0.173890 0.623680 0.354871 0.185 Uiso 0.25(2) 1 d R U P G 2 H10V H 0.199760 0.598600 0.393451 0.185 Uiso 0.25(2) 1 d R U P G 2 H10W H 0.210930 0.600710 0.357161 0.185 Uiso 0.25(2) 1 d R U P G 2 C99 C 0.2510(15) 0.671(2) 0.4305(13) 0.126(10) Uani 0.25(2) 1 d D U P G 2 H99A H 0.245966 0.657708 0.451218 0.189 Uiso 0.25(2) 1 d R U P G 2 H99B H 0.248326 0.700258 0.431588 0.189 Uiso 0.25(2) 1 d R U P G 2 H99C H 0.276836 0.664148 0.434218 0.189 Uiso 0.25(2) 1 d R U P G 2 C84 C 0.1909(16) 0.681(2) 0.375(2) 0.120(10) Uani 0.25(2) 1 d D U P G 2 H84A H 0.192715 0.699248 0.396766 0.181 Uiso 0.25(2) 1 d R U P G 2 H84B H 0.167075 0.665968 0.365866 0.181 Uiso 0.25(2) 1 d R U P G 2 H84C H 0.191635 0.697448 0.353796 0.181 Uiso 0.25(2) 1 d R U P G 2 C5 C 0.3190(17) 0.6476(12) 0.0488(18) 0.116(10) Uani 0.241(16) 1 d D U P E 2 H5A H 0.346590 0.649004 0.062279 0.175 Uiso 0.241(16) 1 d R U P E 2 H5B H 0.307950 0.668584 0.059359 0.175 Uiso 0.241(16) 1 d R U P E 2 H5C H 0.310870 0.652324 0.020629 0.175 Uiso 0.241(16) 1 d R U P E 2 C111 C 0.2705(16) 0.579(2) 0.048(2) 0.128(14) Uani 0.241(16) 1 d D U P E 2 H11D H 0.278487 0.557580 0.067519 0.192 Uiso 0.241(16) 1 d R U P E 2 H11E H 0.260097 0.567230 0.021479 0.192 Uiso 0.241(16) 1 d R U P E 2 H11F H 0.251107 0.596040 0.050809 0.192 Uiso 0.241(16) 1 d R U P E 2 C3 C 0.3257(19) 0.577(2) 0.0386(19) 0.120(11) Uani 0.241(16) 1 d D U P E 2 H3A H 0.318454 0.583856 0.010890 0.181 Uiso 0.241(16) 1 d R U P E 2 H3B H 0.318534 0.549296 0.040950 0.181 Uiso 0.241(16) 1 d R U P E 2 H3C H 0.353084 0.580616 0.053340 0.181 Uiso 0.241(16) 1 d R U P E 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti01 0.0484(11) 0.0736(14) 0.0504(13) -0.0022(10) 0.0116(10) 0.0021(10) Ti02 0.0492(11) 0.0670(14) 0.0514(13) -0.0006(10) 0.0061(10) 0.0047(10) Ti03 0.0450(10) 0.0707(14) 0.0480(13) 0.0007(10) 0.0071(9) -0.0009(10) Ti04 0.0548(11) 0.0720(14) 0.0427(12) -0.0013(10) 0.0091(10) 0.0015(10) Ti05 0.0586(12) 0.0926(17) 0.0465(13) 0.0029(11) 0.0059(10) -0.0159(11) Ti06 0.0442(11) 0.0887(16) 0.0572(14) 0.0033(11) 0.0029(10) -0.0023(10) Ti07 0.0484(12) 0.117(2) 0.0705(16) -0.0364(14) 0.0023(11) 0.0081(12) Ti08 0.0892(16) 0.1015(19) 0.0484(14) -0.0072(13) -0.0022(12) 0.0418(14) Cl1 0.145(4) 0.251(7) 0.161(5) 0.060(5) 0.049(4) -0.051(4) O00A 0.048(4) 0.071(5) 0.050(5) -0.001(4) 0.008(3) -0.007(3) O00B 0.047(4) 0.074(5) 0.041(4) 0.005(4) 0.010(3) 0.001(3) O00C 0.056(4) 0.081(5) 0.036(5) -0.007(4) 0.009(3) 0.015(4) O00D 0.066(4) 0.061(5) 0.054(5) -0.008(4) 0.022(4) 0.009(4) O00E 0.050(4) 0.078(6) 0.045(5) 0.006(4) 0.015(3) -0.006(4) O00F 0.052(4) 0.077(6) 0.049(5) -0.003(4) 0.020(4) -0.002(4) O00G 0.065(5) 0.082(6) 0.048(5) -0.004(4) 0.018(4) 0.005(4) O00H 0.051(4) 0.058(5) 0.064(6) -0.003(4) 0.006(4) 0.004(4) O00I 0.042(4) 0.066(5) 0.054(5) 0.002(4) 0.006(4) -0.001(4) O00J 0.048(4) 0.087(5) 0.051(5) -0.013(4) 0.013(4) -0.005(4) O00K 0.038(4) 0.068(5) 0.052(5) 0.003(4) 0.003(3) -0.003(4) O00L 0.054(4) 0.073(5) 0.060(5) 0.003(4) 0.025(4) -0.005(4) O00M 0.055(4) 0.075(5) 0.040(4) 0.004(4) 0.014(3) 0.005(4) O00N 0.055(4) 0.072(5) 0.058(5) -0.016(4) 0.012(4) -0.001(4) O00O 0.064(5) 0.083(5) 0.044(5) 0.004(4) 0.009(4) 0.010(4) O00P 0.052(4) 0.074(5) 0.047(5) -0.008(4) 0.005(4) 0.015(4) O00Q 0.060(4) 0.064(6) 0.058(5) 0.001(4) 0.012(4) 0.000(4) O00R 0.042(4) 0.086(5) 0.054(5) 0.008(4) 0.003(4) 0.004(4) O00S 0.049(4) 0.076(5) 0.046(5) -0.004(4) 0.016(3) 0.004(4) O00T 0.081(5) 0.089(6) 0.045(5) -0.008(4) 0.003(4) -0.020(5) O00U 0.050(4) 0.082(5) 0.047(5) 0.008(4) 0.006(4) 0.004(4) O00V 0.047(4) 0.088(7) 0.059(5) -0.004(4) 0.015(4) 0.001(4) O00W 0.048(4) 0.057(5) 0.065(6) -0.005(4) 0.014(4) 0.001(4) O00X 0.063(5) 0.094(6) 0.050(5) 0.001(4) 0.007(4) 0.012(4) O00Y 0.068(6) 0.084(6) 0.063(5) -0.014(4) 0.015(5) -0.004(4) O00Z 0.045(5) 0.107(7) 0.083(6) 0.018(5) 0.007(5) 0.006(4) O3 0.093(6) 0.106(6) 0.151(8) -0.013(6) 0.051(6) -0.015(5) O03W 0.078(6) 0.132(8) 0.128(9) -0.012(7) 0.027(6) -0.004(6) O010 0.052(5) 0.101(7) 0.079(6) 0.013(5) 0.005(4) -0.006(5) O011 0.045(4) 0.083(5) 0.056(5) -0.008(4) 0.011(4) -0.007(4) O012 0.076(5) 0.104(6) 0.050(5) -0.019(5) 0.000(4) 0.007(5) O014 0.078(5) 0.089(6) 0.062(5) -0.004(4) 0.028(4) -0.007(4) O015 0.204(11) 0.110(8) 0.067(7) 0.032(6) 0.068(8) 0.087(8) O018 0.051(5) 0.178(10) 0.115(8) -0.078(8) 0.001(5) -0.014(6) O031 0.120(8) 0.114(8) 0.105(8) -0.008(7) 0.055(7) 0.006(7) C42 0.093(7) 0.107(8) 0.076(8) -0.002(7) 0.036(6) -0.016(7) C8 0.052(6) 0.072(8) 0.053(8) -0.004(6) 0.004(6) -0.002(6) C01B 0.055(8) 0.089(10) 0.050(7) -0.013(7) 0.018(6) -0.015(7) C110 0.050(6) 0.071(8) 0.061(9) -0.006(7) 0.001(6) -0.015(6) C01D 0.036(6) 0.095(10) 0.054(9) -0.017(8) 0.004(6) 0.003(6) C01E 0.055(7) 0.076(8) 0.040(8) -0.008(6) 0.004(6) 0.005(6) C01F 0.042(10) 0.052(11) 0.068(12) 0.000 -0.006(8) 0.000 C01G 0.053(7) 0.070(8) 0.049(8) -0.003(6) 0.006(6) -0.006(6) C01H 0.060(7) 0.089(10) 0.034(7) 0.001(7) 0.001(6) 0.003(6) C01I 0.064(7) 0.074(9) 0.066(8) 0.000(7) 0.000(6) -0.001(6) C01J 0.046(7) 0.126(11) 0.033(7) -0.002(7) 0.009(6) 0.006(7) C01K 0.047(6) 0.084(10) 0.067(9) -0.009(8) 0.006(6) -0.006(6) C01L 0.051(6) 0.084(10) 0.045(8) -0.014(7) 0.010(6) 0.002(6) C01M 0.061(7) 0.082(9) 0.053(8) -0.014(7) 0.016(7) 0.000(7) C7 0.047(6) 0.085(8) 0.042(7) 0.012(6) -0.002(6) 0.000(6) C01O 0.055(7) 0.117(12) 0.047(8) 0.013(8) 0.012(6) 0.003(8) C01P 0.052(7) 0.071(10) 0.079(11) -0.004(8) 0.016(7) -0.004(6) C01Q 0.043(6) 0.077(10) 0.071(10) 0.010(8) 0.003(6) 0.005(6) C01R 0.075(8) 0.064(9) 0.077(10) 0.000(8) 0.035(7) -0.009(7) C01S 0.047(6) 0.066(7) 0.048(7) 0.004(6) -0.004(5) -0.004(5) C01T 0.073(8) 0.103(11) 0.064(9) 0.026(9) -0.009(7) 0.004(8) C01U 0.030(8) 0.054(13) 0.057(12) 0.000 -0.014(8) 0.000 C01V 0.069(7) 0.068(8) 0.048(8) -0.008(7) 0.016(6) -0.008(7) C01W 0.034(6) 0.108(11) 0.042(7) 0.003(7) -0.003(6) 0.005(7) C108 0.070(8) 0.105(10) 0.037(7) -0.002(7) 0.011(6) 0.007(8) C01Y 0.051(7) 0.106(10) 0.031(7) -0.004(6) -0.001(6) 0.006(6) C01Z 0.055(8) 0.083(9) 0.077(9) 0.004(7) 0.011(7) -0.006(7) C43 0.150(10) 0.155(11) 0.147(10) -0.014(8) 0.066(8) -0.006(8) C02A 0.068(8) 0.095(10) 0.045(8) -0.008(7) 0.009(7) 0.008(8) C02B 0.041(7) 0.090(9) 0.068(10) 0.015(7) 0.004(7) 0.007(6) C02C 0.052(8) 0.082(9) 0.077(9) 0.001(7) 0.018(7) 0.012(6) C02D 0.050(7) 0.107(10) 0.056(9) -0.012(7) 0.004(7) 0.011(7) C02E 0.061(7) 0.079(9) 0.045(8) 0.001(7) 0.008(6) 0.007(7) C02F 0.063(7) 0.070(8) 0.063(8) -0.006(6) 0.002(6) 0.016(7) C02G 0.050(7) 0.087(10) 0.070(9) -0.002(7) -0.012(6) 0.008(7) C9 0.048(6) 0.082(9) 0.050(8) 0.006(7) -0.001(6) -0.002(6) C02I 0.032(6) 0.086(9) 0.065(8) -0.008(7) 0.003(6) -0.004(6) C02K 0.051(7) 0.106(10) 0.066(9) 0.017(8) 0.009(6) 0.013(6) C02L 0.045(6) 0.088(10) 0.025(6) 0.018(6) 0.004(5) 0.012(7) C02M 0.068(8) 0.086(10) 0.071(11) -0.006(8) 0.007(7) 0.001(7) C02N 0.051(7) 0.101(10) 0.060(9) -0.033(7) 0.013(6) -0.009(7) C02O 0.082(9) 0.099(12) 0.068(10) 0.012(8) 0.022(8) 0.000(8) C02P 0.058(8) 0.082(10) 0.065(8) 0.001(7) 0.004(7) 0.004(7) C02Q 0.070(8) 0.090(11) 0.079(11) -0.016(9) 0.024(8) -0.020(7) C02R 0.047(8) 0.100(10) 0.064(9) -0.005(8) 0.006(7) -0.006(7) C02S 0.056(11) 0.067(13) 0.033(9) 0.000 -0.019(8) 0.000 C02T 0.081(9) 0.074(10) 0.052(8) 0.007(7) 0.011(7) -0.001(8) C02U 0.088(9) 0.087(11) 0.063(10) -0.026(8) 0.032(8) -0.005(8) C02V 0.059(7) 0.066(9) 0.046(7) -0.004(7) 0.010(6) 0.006(7) C02W 0.053(7) 0.075(9) 0.061(9) 0.006(7) -0.001(6) 0.017(6) C02X 0.063(8) 0.139(12) 0.045(8) -0.013(8) -0.002(7) -0.002(8) C02Y 0.050(7) 0.151(13) 0.044(8) -0.014(8) -0.004(7) 0.000(8) C02Z 0.058(8) 0.091(10) 0.085(10) 0.010(8) 0.027(8) 0.000(7) C44 0.079(9) 0.098(10) 0.061(9) 0.001(7) 0.004(8) 0.007(8) C03B 0.050(8) 0.092(10) 0.049(7) -0.012(7) -0.002(6) -0.010(7) C03C 0.087(10) 0.065(9) 0.096(10) -0.009(8) 0.038(9) -0.007(7) C03D 0.075(8) 0.064(8) 0.080(9) 0.007(7) 0.020(7) 0.010(7) C03E 0.065(7) 0.086(9) 0.053(8) 0.015(7) 0.020(6) 0.013(6) C03F 0.098(10) 0.064(8) 0.067(10) -0.014(7) 0.025(9) -0.016(7) C03G 0.049(7) 0.140(13) 0.055(9) 0.002(9) 0.002(7) 0.000(8) C03H 0.086(9) 0.110(11) 0.044(8) -0.018(8) 0.002(7) -0.028(8) C03I 0.076(9) 0.143(13) 0.060(10) 0.007(9) 0.015(8) 0.041(9) C03J 0.056(7) 0.094(10) 0.046(7) -0.011(6) 0.010(6) -0.008(7) C03K 0.068(9) 0.107(11) 0.071(11) -0.005(8) 0.020(8) -0.013(8) C03M 0.088(9) 0.075(9) 0.057(9) -0.008(7) 0.015(7) -0.001(7) C03N 0.071(9) 0.097(10) 0.058(9) -0.005(7) 0.018(7) 0.006(8) C03O 0.051(8) 0.099(11) 0.134(14) -0.003(10) 0.026(9) 0.008(8) C03P 0.095(10) 0.127(14) 0.062(11) -0.038(9) 0.019(8) -0.034(10) C03Q 0.077(10) 0.133(14) 0.070(10) -0.035(9) 0.019(8) -0.066(10) C03R 0.060(7) 0.083(9) 0.056(8) -0.005(6) 0.005(6) 0.011(7) C03S 0.081(8) 0.067(8) 0.067(9) -0.013(7) 0.027(7) -0.016(7) C03U 0.044(8) 0.116(12) 0.076(10) -0.028(9) 0.011(8) -0.004(8) C03X 0.041(7) 0.117(11) 0.055(8) -0.004(8) 0.002(6) -0.013(7) C03Y 0.046(7) 0.124(12) 0.076(10) 0.010(9) 0.013(6) -0.018(7) C45 0.056(8) 0.125(13) 0.083(10) -0.006(10) -0.035(7) 0.015(8) C04C 0.071(9) 0.103(11) 0.075(9) -0.033(8) 0.014(7) -0.025(8) C04D 0.062(8) 0.112(11) 0.059(9) -0.005(8) 0.017(7) 0.010(7) C04E 0.038(7) 0.199(16) 0.047(9) -0.014(9) 0.002(6) -0.008(8) C04G 0.063(8) 0.084(10) 0.107(11) 0.024(8) -0.003(8) -0.007(7) C04H 0.121(12) 0.114(12) 0.049(9) -0.020(8) 0.030(9) 0.002(10) C04J 0.104(10) 0.096(10) 0.072(11) -0.003(8) 0.038(9) 0.001(9) C04K 0.051(7) 0.119(12) 0.085(11) 0.029(9) 0.006(7) 0.020(8) C04L 0.077(10) 0.123(12) 0.074(10) -0.005(8) 0.017(8) 0.020(9) C51 0.144(11) 0.080(9) 0.108(10) -0.010(7) 0.035(9) -0.021(8) C20 0.073(6) 0.117(7) 0.081(6) -0.004(6) 0.011(5) -0.005(6) C04P 0.083(9) 0.134(13) 0.063(9) -0.004(9) -0.003(7) -0.014(9) C89 0.083(7) 0.132(9) 0.088(8) -0.029(7) 0.025(6) 0.004(7) C71 0.096(9) 0.130(11) 0.089(10) 0.024(9) -0.021(8) -0.039(9) C04S 0.065(9) 0.144(14) 0.089(11) -0.005(9) 0.026(9) -0.004(9) C04T 0.067(9) 0.150(16) 0.112(14) -0.029(12) 0.031(9) -0.014(10) C72 0.080(7) 0.119(8) 0.083(8) -0.016(7) 0.033(6) 0.015(7) C1 0.103(11) 0.098(11) 0.095(11) -0.019(9) 0.019(9) -0.002(9) C04W 0.060(8) 0.170(15) 0.073(10) -0.056(10) -0.002(8) 0.011(9) C107 0.111(8) 0.144(9) 0.088(8) -0.017(7) 0.045(7) 0.003(7) C04Y 0.087(9) 0.119(12) 0.073(10) 0.008(8) 0.020(8) 0.015(9) C04Z 0.089(11) 0.24(2) 0.072(11) -0.001(13) 0.032(9) 0.040(13) C46 0.072(9) 0.101(11) 0.081(10) -0.006(9) 0.006(8) 0.018(8) C13 0.095(11) 0.117(14) 0.111(13) -0.034(12) 0.032(9) -0.049(11) C92 0.076(7) 0.097(8) 0.108(8) 0.009(7) -0.001(6) 0.010(7) C17 0.084(10) 0.145(13) 0.204(16) -0.016(12) 0.018(10) -0.009(10) C15 0.128(10) 0.135(10) 0.150(10) -0.008(8) 0.029(8) 0.002(8) C109 0.142(12) 0.145(12) 0.091(10) -0.003(9) 0.022(9) -0.072(10) C05F 0.171(19) 0.133(15) 0.128(16) -0.026(13) 0.007(14) 0.003(14) C05G 0.097(11) 0.20(2) 0.097(13) -0.031(13) 0.025(10) -0.022(13) C4 0.102(11) 0.157(14) 0.090(11) 0.012(11) 0.032(9) 0.031(11) C75 0.123(13) 0.150(15) 0.099(14) 0.011(11) 0.064(11) 0.066(12) C18 0.174(15) 0.154(14) 0.149(15) 0.015(13) 0.029(12) 0.010(12) C98 0.132(13) 0.127(14) 0.118(14) 0.015(11) 0.069(11) 0.006(11) C86 0.152(8) 0.140(8) 0.112(8) -0.004(6) 0.053(7) -0.009(7) C05Q 0.145(18) 0.159(18) 0.117(15) -0.015(13) -0.011(13) -0.006(14) C76 0.096(13) 0.198(18) 0.130(15) 0.043(14) 0.057(12) 0.037(13) C83 0.126(12) 0.137(13) 0.176(15) -0.024(12) -0.013(11) -0.024(11) C6 0.083(11) 0.161(16) 0.051(10) 0.015(10) 0.006(9) 0.034(12) C23 0.059(9) 0.129(12) 0.067(10) -0.012(10) -0.001(8) -0.013(9) C22 0.067(8) 0.124(11) 0.082(10) -0.010(10) 0.019(8) -0.002(10) C47 0.066(8) 0.066(8) 0.066(9) -0.025(7) -0.003(7) -0.013(6) C100 0.142(16) 0.124(15) 0.146(16) 0.007(12) 0.099(14) 0.025(12) C06C 0.149(17) 0.19(2) 0.17(2) -0.052(17) 0.062(17) 0.012(16) C2 0.124(12) 0.147(14) 0.112(12) -0.020(11) 0.029(10) 0.013(11) C52 0.153(14) 0.081(11) 0.107(13) -0.020(11) 0.032(12) -0.014(12) C16 0.161(15) 0.166(15) 0.171(15) 0.052(13) 0.003(12) -0.003(12) C50 0.163(16) 0.093(13) 0.117(15) -0.010(13) 0.023(14) -0.018(14) C104 0.124(13) 0.127(15) 0.137(15) -0.038(13) 0.030(12) -0.038(12) C69 0.118(12) 0.182(16) 0.112(13) 0.032(12) 0.080(11) 0.037(12) C11 0.135(17) 0.094(15) 0.135(19) -0.037(15) 0.057(15) -0.061(14) C48 0.141(12) 0.138(13) 0.099(10) -0.051(10) 0.030(10) -0.048(10) C61 0.104(8) 0.083(8) 0.088(8) 0.002(7) 0.024(7) -0.003(7) C016 0.030(8) 0.072(15) 0.067(13) 0.000 0.003(8) 0.000 C017 0.042(6) 0.083(10) 0.062(10) -0.016(8) 0.008(6) 0.004(6) C020 0.058(8) 0.070(8) 0.057(8) 0.011(7) 0.010(6) -0.004(6) C021 0.049(7) 0.112(10) 0.048(8) -0.009(7) 0.009(6) 0.010(7) C21 0.100(7) 0.144(9) 0.110(8) -0.007(7) 0.040(6) -0.015(7) C022 0.056(8) 0.073(8) 0.056(8) 0.011(6) 0.001(6) 0.006(6) C023 0.087(10) 0.077(9) 0.057(9) -0.018(7) 0.036(8) -0.020(8) C024 0.092(11) 0.089(10) 0.102(12) -0.013(8) 0.054(10) -0.023(9) C025 0.052(7) 0.130(12) 0.057(9) -0.017(8) 0.019(7) 0.001(7) C026 0.078(8) 0.063(8) 0.048(8) 0.007(6) 0.014(7) 0.015(7) C10 0.060(7) 0.080(9) 0.060(8) -0.007(6) 0.007(6) -0.011(7) C27 0.140(9) 0.079(7) 0.124(9) 0.002(7) 0.010(7) -0.012(7) C028 0.060(7) 0.065(8) 0.088(10) 0.002(7) 0.014(7) -0.004(6) C029 0.068(8) 0.081(9) 0.062(9) -0.011(7) 0.021(8) -0.006(7) C29 0.116(7) 0.073(6) 0.099(7) 0.001(6) 0.014(6) -0.006(6) C30 0.107(8) 0.070(8) 0.098(8) 0.000(7) 0.011(7) 0.000(7) C030 0.091(10) 0.102(10) 0.043(8) -0.012(7) 0.029(8) -0.005(8) C31 0.084(9) 0.156(12) 0.102(11) -0.032(9) -0.022(8) 0.025(8) C032 0.047(6) 0.083(9) 0.055(9) -0.008(7) 0.012(6) -0.004(6) C033 0.082(10) 0.183(16) 0.051(9) -0.011(10) 0.029(8) 0.013(10) C034 0.103(11) 0.061(9) 0.067(9) 0.003(7) 0.016(8) -0.003(8) C035 0.055(7) 0.083(9) 0.061(8) -0.004(7) 0.007(6) -0.010(7) C036 0.070(8) 0.068(8) 0.080(9) -0.007(7) -0.004(7) 0.000(6) C037 0.057(7) 0.079(8) 0.048(8) -0.008(6) 0.017(6) -0.001(6) C106 0.052(6) 0.097(7) 0.048(6) -0.014(6) 0.004(5) -0.001(6) C039 0.070(8) 0.074(8) 0.069(9) 0.010(7) 0.011(7) -0.003(7) C39 0.063(9) 0.110(12) 0.082(10) 0.004(9) 0.003(8) -0.002(8) C40 0.089(10) 0.064(8) 0.060(8) -0.007(7) 0.008(8) 0.008(7) C040 0.084(9) 0.124(12) 0.069(9) 0.012(8) 0.032(8) 0.012(8) C041 0.060(8) 0.120(13) 0.082(10) -0.025(10) 0.013(7) -0.028(9) C042 0.058(7) 0.112(11) 0.092(12) 0.000(10) 0.020(8) -0.015(7) C043 0.045(6) 0.114(11) 0.070(10) -0.018(8) 0.014(7) 0.004(7) C044 0.048(7) 0.122(13) 0.176(17) 0.019(12) 0.025(9) 0.016(8) C045 0.054(8) 0.180(15) 0.043(8) -0.006(9) 0.012(7) 0.011(8) C047 0.074(8) 0.090(9) 0.093(11) -0.013(8) 0.045(8) 0.005(7) C048 0.087(10) 0.118(13) 0.087(11) -0.008(9) 0.042(9) 0.002(9) C049 0.085(9) 0.098(11) 0.063(9) -0.017(8) 0.020(7) -0.020(8) C050 0.034(7) 0.141(14) 0.155(15) -0.010(12) -0.006(8) -0.002(8) C051 0.091(10) 0.073(9) 0.102(11) 0.000(8) -0.024(9) 0.002(8) C68 0.141(12) 0.121(11) 0.083(10) -0.016(9) 0.056(10) 0.009(10) C055 0.090(11) 0.20(2) 0.077(11) -0.005(12) 0.027(10) 0.008(12) C056 0.080(10) 0.167(16) 0.142(16) 0.017(13) 0.051(10) -0.008(10) C14 0.138(16) 0.140(16) 0.101(14) -0.037(12) 0.021(12) -0.027(13) C059 0.077(9) 0.123(12) 0.114(12) 0.036(10) 0.015(9) 0.009(9) C90 0.117(16) 0.099(15) 0.189(19) 0.011(15) 0.105(15) 0.022(13) C38 0.152(16) 0.081(12) 0.120(14) 0.002(11) 0.030(12) -0.032(13) C102 0.067(9) 0.119(12) 0.085(11) -0.001(11) 0.003(8) -0.014(10) C77 0.159(13) 0.141(12) 0.102(11) 0.004(10) 0.065(10) -0.003(11) C85 0.164(17) 0.21(2) 0.082(13) -0.033(13) 0.026(13) -0.070(16) C55 0.152(16) 0.152(16) 0.102(13) -0.041(13) 0.031(13) -0.043(13) C57 0.137(16) 0.137(16) 0.080(12) -0.064(12) 0.035(12) -0.051(13) C59 0.154(16) 0.158(16) 0.112(14) -0.042(13) 0.024(14) -0.068(14) C62 0.163(14) 0.089(11) 0.134(13) -0.008(11) 0.011(12) 0.003(11) C63 0.158(13) 0.069(10) 0.138(13) -0.004(11) 0.008(11) -0.014(11) C65 0.163(14) 0.093(11) 0.134(13) 0.007(11) 0.029(11) -0.024(11) C32 0.108(13) 0.164(15) 0.111(13) -0.054(12) -0.040(12) 0.001(12) C34 0.085(13) 0.129(15) 0.109(14) -0.023(12) -0.041(11) 0.012(11) C36 0.108(14) 0.164(14) 0.107(16) -0.025(13) -0.013(12) 0.002(11) Cl3 0.146(6) 0.185(7) 0.215(9) -0.087(6) 0.043(6) 0.027(5) C56 0.135(17) 0.139(17) 0.089(14) -0.059(13) 0.047(13) -0.049(14) C58 0.153(16) 0.154(16) 0.111(14) -0.050(14) 0.016(14) -0.060(15) C60 0.141(17) 0.150(17) 0.106(14) -0.041(14) 0.037(15) -0.044(15) C64 0.153(15) 0.085(13) 0.132(15) 0.000(13) 0.016(13) -0.022(13) C95 0.104(12) 0.148(14) 0.111(12) -0.015(12) 0.024(10) -0.011(12) C96 0.109(12) 0.149(14) 0.112(14) -0.014(12) 0.030(11) -0.027(12) C93 0.073(12) 0.13(2) 0.104(14) -0.042(16) 0.040(11) -0.015(16) C25 0.160(15) 0.089(13) 0.139(15) 0.003(14) 0.006(14) -0.016(13) C28 0.162(15) 0.082(13) 0.141(15) 0.001(13) 0.007(14) -0.011(13) C33 0.095(15) 0.157(16) 0.115(15) -0.029(14) -0.026(14) 0.014(14) C35 0.100(17) 0.163(17) 0.100(19) -0.026(16) -0.015(16) 0.012(15) C37 0.102(14) 0.160(16) 0.105(16) -0.040(14) -0.033(13) 0.010(14) C73 0.180(15) 0.137(15) 0.104(14) -0.002(12) 0.058(13) -0.016(14) C49 0.149(19) 0.077(14) 0.121(16) 0.005(14) 0.021(15) -0.021(16) C53 0.163(15) 0.093(13) 0.119(15) -0.014(13) 0.023(13) -0.024(14) C54 0.154(15) 0.078(12) 0.119(14) -0.009(12) 0.032(13) -0.033(13) O2 0.124(9) 0.130(9) 0.127(9) 0.001(7) 0.047(7) -0.002(7) C80 0.070(11) 0.111(14) 0.115(14) -0.007(11) 0.065(11) -0.019(10) C79 0.114(11) 0.135(12) 0.130(12) -0.003(9) 0.054(8) -0.001(8) C78 0.091(13) 0.141(15) 0.137(16) -0.004(13) 0.035(12) 0.001(12) O1 0.019(6) 0.065(10) 0.060(10) -0.033(7) 0.009(6) -0.019(6) C41 0.100(17) 0.179(19) 0.121(18) 0.020(17) 0.070(15) 0.057(17) C70 0.113(17) 0.20(2) 0.134(18) 0.038(18) 0.061(16) 0.031(17) C74 0.112(14) 0.151(15) 0.108(15) 0.011(13) 0.072(12) 0.033(13) C88 0.161(15) 0.139(14) 0.101(13) 0.012(12) 0.062(13) -0.015(14) C67 0.139(14) 0.123(13) 0.095(12) -0.020(11) 0.059(12) 0.011(12) C87 0.169(14) 0.136(13) 0.095(12) -0.004(12) 0.051(12) -0.011(13) C81 0.068(11) 0.128(14) 0.108(13) 0.014(11) 0.051(10) 0.004(11) C82 0.089(11) 0.120(14) 0.165(15) 0.008(12) 0.098(11) -0.017(10) C66 0.115(9) 0.132(9) 0.128(9) 0.011(7) 0.060(7) -0.004(7) Cl2 0.130(12) 0.156(14) 0.218(17) -0.044(12) -0.033(11) 0.092(11) C26 0.067(11) 0.129(14) 0.077(12) -0.004(13) 0.006(11) -0.002(12) C24 0.060(11) 0.126(13) 0.081(12) -0.005(12) 0.011(10) -0.006(12) C19 0.066(11) 0.117(13) 0.078(12) -0.005(12) 0.016(11) -0.014(12) C103 0.115(16) 0.119(17) 0.129(17) -0.050(16) 0.022(14) -0.057(15) C12 0.097(14) 0.114(18) 0.111(17) -0.006(14) 0.042(12) -0.057(13) C105 0.127(17) 0.113(17) 0.140(19) -0.027(16) 0.045(16) -0.069(15) C97 0.104(13) 0.134(16) 0.094(15) -0.031(13) 0.025(12) -0.029(14) C91 0.087(15) 0.12(2) 0.111(17) -0.034(19) 0.018(13) -0.007(18) C94 0.119(18) 0.16(2) 0.14(2) -0.016(18) -0.027(17) -0.006(18) C101 0.11(3) 0.10(3) 0.19(3) 0.03(2) 0.11(2) 0.01(2) C99 0.140(18) 0.129(18) 0.133(18) 0.010(17) 0.080(16) 0.018(16) C84 0.126(19) 0.115(18) 0.17(2) 0.002(17) 0.108(18) 0.015(17) C5 0.100(15) 0.166(18) 0.069(15) 0.013(16) 0.021(15) 0.035(16) C111 0.125(18) 0.133(19) 0.115(17) -0.019(15) 0.039(14) 0.011(15) C3 0.104(16) 0.152(18) 0.098(16) -0.005(17) 0.036(15) 0.023(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti01 Ti07 3.148(3) . ? Ti01 O00C 2.121(7) . ? Ti01 O00D 1.880(7) . ? Ti01 O00F 2.078(7) . ? Ti01 O00M 2.104(8) . ? Ti01 O00R 1.822(7) . ? Ti01 O011 1.796(7) . ? Ti02 Ti08 3.195(3) . ? Ti02 O00H 2.107(8) . ? Ti02 O00N 1.862(7) . ? Ti02 O00P 2.095(7) . ? Ti02 O00Q 1.780(8) . ? Ti02 O00W 2.099(8) . ? Ti02 O00X 1.843(7) . ? Ti03 Ti06 3.200(3) . ? Ti03 O00A 1.875(7) . ? Ti03 O00I 2.094(7) 2_655 ? Ti03 O00J 2.126(7) . ? Ti03 O00K 2.088(7) . ? Ti03 O00U 1.837(7) . ? Ti03 O00V 1.786(8) . ? Ti04 Ti05 3.134(3) . ? Ti04 O00B 2.109(6) . ? Ti04 O00E 2.116(7) . ? Ti04 O00G 1.760(8) . ? Ti04 O00L 1.884(7) . ? Ti04 O00O 1.825(7) . ? Ti04 O00S 2.067(7) . ? Ti05 Ti06 3.055(3) . ? Ti05 O00A 1.897(7) . ? Ti05 O00B 1.999(7) . ? Ti05 O00L 2.014(7) . ? Ti05 O00T 1.757(7) . ? Ti05 O010 1.960(9) . ? Ti05 O014 2.076(8) . ? Ti06 O00A 2.081(7) . ? Ti06 O00J 1.962(8) . ? Ti06 O00L 1.943(7) . ? Ti06 O00Y 2.188(8) . ? Ti06 O00Z 1.836(8) . ? Ti06 O012 1.785(8) . ? Ti07 Ti08 3.037(3) . ? Ti07 O00C 1.983(7) . ? Ti07 O00D 2.029(7) . ? Ti07 O00N 1.918(7) . ? Ti07 O03W 2.214(11) . ? Ti07 O018 1.707(8) . ? Ti07 O031 1.859(11) . ? Ti07 C42 2.686(15) . ? Ti07 O2 2.23(2) . ? Ti08 O00D 1.912(7) . ? Ti08 O00N 2.051(7) . ? Ti08 O00P 1.986(7) . ? Ti08 O3 2.171(12) . ? Ti08 O015 1.744(9) . ? Ti08 O1 1.904(11) . ? Cl1 C43 1.682(19) . ? O00B C01G 1.417(12) . ? O00C C026 1.390(13) . ? O00E C02V 1.254(13) . ? O00F C02L 1.256(13) . ? O00G C029 1.387(14) . ? O00H C016 1.253(10) . ? O00I C01F 1.253(9) . ? O00J C01B 1.410(13) . ? O00K C02S 1.252(9) . ? O00M C02V 1.255(13) . ? O00O C01Y 1.375(13) . ? O00P C017 1.394(13) . ? O00Q C02T 1.382(14) . ? O00R C02B 1.401(13) . ? O00S C02L 1.285(13) . ? O00T C01V 1.344(13) . ? O00U C01W 1.343(12) . ? O00V C01P 1.393(14) . ? O00W C01U 1.257(9) . ? O00X C02E 1.317(13) . ? O00Y C03U 1.248(14) . ? O00Z C02R 1.365(14) . ? O3 C42 1.362(17) . ? O010 C03U 1.285(14) . ? O011 C023 1.399(14) . ? O012 C055 1.460(19) . ? O015 C02A 1.417(14) . ? O018 C39 1.367(16) . ? O031 C42 1.219(16) . ? C42 C43 1.533(10) . ? C8 C7 1.415(15) . ? C8 C01S 1.514(15) . ? C8 C01V 1.402(15) . ? C01B C03B 1.351(16) . ? C01B C035 1.394(16) . ? C110 C7 1.411(15) . ? C110 C108 1.357(16) . ? C110 C03H 1.539(16) . ? C01D C03J 1.494(16) . ? C01D C017 1.377(16) . ? C01D C049 1.424(17) . ? C01E C02F 1.481(16) . ? C01E C02M 1.399(17) . ? C01E C026 1.411(16) . ? C01F C02S 1.58(2) . ? C01G C020 1.358(15) . ? C01G C022 1.372(16) . ? C01H C01T 1.387(16) . ? C01H C02E 1.387(16) . ? C01H C036 1.574(16) . ? C01I H01A 0.9900 . ? C01I H01B 0.9900 . ? C01I C01K 1.472(16) . ? C01I C47 1.456(16) . ? C01J C02B 1.414(16) . ? C01J C02X 1.397(16) . ? C01J C03E 1.507(15) . ? C01K C02E 1.439(16) . ? C01K C02W 1.389(16) . ? C01L C017 1.369(16) . ? C01L C028 1.575(17) . ? C01L C042 1.434(18) . ? C01M C02K 1.515(16) . ? C01M C023 1.385(17) . ? C01M C025 1.393(16) . ? C7 H7 0.9500 . ? C01O C01T 1.425(18) . ? C01O C02W 1.382(17) . ? C01O C04K 1.544(17) . ? C01P C01Q 1.336(16) . ? C01P C01R 1.386(17) . ? C01Q C02O 1.432(18) . ? C01Q C039 1.502(17) . ? C01R C02U 1.358(17) . ? C01R C03S 1.541(17) . ? C01S H01C 0.9900 . ? C01S H01D 0.9900 . ? C01S C020 1.528(15) . ? C01T H01T 0.9500 . ? C01U C016 1.49(2) . ? C01V C9 1.382(15) . ? C01W C02G 1.411(17) . ? C01W C02P 1.399(16) . ? C108 H108 0.9500 . ? C108 C9 1.392(16) . ? C01Y C02D 1.386(16) . ? C01Y C02Y 1.370(16) . ? C01Z H01Z 0.9500 . ? C01Z C02Z 1.363(16) . ? C01Z C020 1.396(15) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C02A C032 1.375(16) . ? C02A C037 1.343(15) . ? C02B C021 1.362(16) . ? C02C H02C 0.9500 . ? C02C C02Z 1.421(17) . ? C02C C022 1.377(16) . ? C02D C03R 1.518(16) . ? C02D C04W 1.354(17) . ? C02F H02A 0.9900 . ? C02F H02B 0.9900 . ? C02F C40 1.527(16) . ? C02G C039 1.529(16) . ? C02G C051 1.367(17) . ? C9 C10 1.532(15) . ? C02I C02R 1.387(16) . ? C02I C03R 1.507(16) . ? C02I C04L 1.415(17) . ? C02K H02D 0.9900 . ? C02K H02E 0.9900 . ? C02K C021 1.572(17) . ? C02L C02V 1.467(16) . ? C02M H02M 0.9500 . ? C02M C04H 1.413(19) . ? C02N H02N 0.9500 . ? C02N C037 1.431(16) . ? C02N C106 1.386(16) . ? C02O H02O 0.9500 . ? C02O C02Q 1.377(18) . ? C02P C04G 1.390(17) . ? C02P C10 1.478(16) . ? C02Q C02U 1.353(18) . ? C02Q C51 1.56(2) . ? C02R C03N 1.406(17) . ? C02T C03C 1.328(17) . ? C02T C034 1.370(17) . ? C02U H02U 0.9500 . ? C02W H02W 0.9500 . ? C02X H02X 0.9500 . ? C02X C04E 1.409(17) . ? C02Y C107 1.406(19) . ? C02Y C040 1.536(18) . ? C02Z C03O 1.551(17) . ? C44 H44 0.9500 . ? C44 C45 1.387(18) . ? C44 C40 1.390(17) . ? C03B C03Y 1.492(17) . ? C03B C041 1.420(17) . ? C03C C61 1.415(18) . ? C03C C028 1.556(17) . ? C03D H03A 0.9900 . ? C03D H03B 0.9900 . ? C03D C03F 1.556(17) . ? C03D C03M 1.507(17) . ? C03E H03C 0.9900 . ? C03E H03D 0.9900 . ? C03E C032 1.513(15) . ? C03F C023 1.347(17) . ? C03F C024 1.400(18) . ? C03G C03X 1.370(17) . ? C03G C04L 1.396(19) . ? C03G C20 1.489(18) . ? C03H C71 1.498(19) . ? C03H C109 1.569(19) . ? C03H C85 1.57(2) . ? C03I H03I 0.9500 . ? C03I C030 1.363(17) . ? C03I C033 1.415(19) . ? C03J H03E 0.9900 . ? C03J H03F 0.9900 . ? C03J C037 1.527(15) . ? C03K C024 1.367(19) . ? C03K C025 1.346(17) . ? C03K C048 1.555(19) . ? C03M C04J 1.404(17) . ? C03M C026 1.421(17) . ? C03N C03X 1.365(16) . ? C03N C03Y 1.559(17) . ? C03O C044 1.518(19) . ? C03O C050 1.50(2) . ? C03O C056 1.57(2) . ? C03P C48 1.50(2) . ? C03P C042 1.383(19) . ? C03P C049 1.360(19) . ? C03Q C04C 1.386(19) . ? C03Q C041 1.332(19) . ? C03Q C14 1.57(2) . ? C03R H03G 0.9900 . ? C03R H03H 0.9900 . ? C03S H03J 0.9900 . ? C03S H03K 0.9900 . ? C03S C035 1.533(16) . ? C03U C1 1.514(18) . ? C03X H03X 0.9500 . ? C03Y H03L 0.9900 . ? C03Y H03M 0.9900 . ? C45 C46 1.415(19) . ? C45 C31 1.54(2) . ? C04C H04C 0.9500 . ? C04C C035 1.452(16) . ? C04D C04S 1.396(17) . ? C04D C029 1.386(17) . ? C04D C040 1.530(17) . ? C04E C21 1.48(2) . ? C04E C045 1.353(17) . ? C04G H04G 0.9500 . ? C04G C92 1.381(18) . ? C04H C04J 1.366(19) . ? C04H C86 1.54(2) . ? C04J H04J 0.9500 . ? C04K C04P 1.534(19) . ? C04K C04Y 1.492(18) . ? C04K C059 1.572(18) . ? C04L H04L 0.9500 . ? C51 C52 1.49(2) . ? C51 C50 1.62(3) . ? C51 C38 1.47(2) . ? C51 C49 1.47(3) . ? C51 C53 1.61(3) . ? C51 C54 1.53(3) . ? C20 C23 1.49(2) . ? C20 C22 1.40(2) . ? C20 C102 1.69(2) . ? C20 C26 1.48(3) . ? C20 C24 1.71(3) . ? C20 C19 1.41(2) . ? C04P H04A 0.9800 . ? C04P H04B 0.9804 . ? C04P H04D 0.9803 . ? C89 C04T 1.67(2) . ? C89 C04W 1.376(18) . ? C89 C107 1.45(2) . ? C71 H71A 0.9800 . ? C71 H71B 0.9801 . ? C71 H71C 0.9799 . ? C04S H04S 0.9500 . ? C04S C033 1.396(19) . ? C04T C05G 1.55(2) . ? C04T C18 1.43(2) . ? C04T C05Q 1.38(2) . ? C72 C4 1.49(2) . ? C72 C6 1.53(2) . ? C72 C2 1.54(2) . ? C72 C106 1.549(18) . ? C72 C5 1.52(3) . ? C72 C111 1.55(3) . ? C72 C3 1.50(3) . ? C1 H1BC 0.9900 . ? C1 H1BD 0.9900 . ? C1 H1AA 0.9900 . ? C1 H1AB 0.9900 . ? C1 Cl3 1.818(16) . ? C1 Cl2 1.80(2) . ? C04W H04W 0.9500 . ? C107 H107 0.9500 . ? C04Y H04E 0.9802 . ? C04Y H04F 0.9804 . ? C04Y H04H 0.9802 . ? C04Z C75 1.49(2) . ? C04Z C76 1.66(3) . ? C04Z C69 1.51(2) . ? C04Z C033 1.52(2) . ? C04Z C41 1.51(3) . ? C04Z C70 1.68(3) . ? C04Z C74 1.53(3) . ? C46 H46 0.9500 . ? C46 C47 1.384(17) . ? C13 H13A 0.9801 . ? C13 H13B 0.9802 . ? C13 H13C 0.9798 . ? C13 C14 1.53(3) . ? C92 C15 1.52(2) . ? C92 C051 1.457(19) . ? C17 H17A 0.9798 . ? C17 H17B 0.9799 . ? C17 H17C 0.9804 . ? C17 C15 1.54(2) . ? C15 C83 1.50(2) . ? C15 C16 1.60(3) . ? C109 H10A 0.9802 . ? C109 H10B 0.9805 . ? C109 H10C 0.9798 . ? C05F H05A 0.9798 . ? C05F H05B 0.9801 . ? C05F H05C 0.9798 . ? C05F C055 1.58(2) . ? C05G H05D 0.9800 . ? C05G H05E 0.9798 . ? C05G H05F 0.9800 . ? C4 H4A 0.9798 . ? C4 H4B 0.9799 . ? C4 H4C 0.9799 . ? C75 H75A 0.9793 . ? C75 H75B 0.9800 . ? C75 H75C 1.0056 . ? C18 H18A 0.9799 . ? C18 H18B 0.9805 . ? C18 H18C 0.9798 . ? C98 H98A 0.9798 . ? C98 H98B 0.9801 . ? C98 H98C 0.9800 . ? C98 C048 1.55(2) . ? C86 C68 1.58(3) . ? C86 C77 1.36(2) . ? C86 C73 1.528(10) . ? C86 C88 1.35(3) . ? C86 C67 1.54(2) . ? C86 C87 1.63(3) . ? C05Q H05G 0.9800 . ? C05Q H05H 0.9796 . ? C05Q H05I 0.9802 . ? C76 H76A 0.9805 . ? C76 H76B 0.9804 . ? C76 H76C 0.9798 . ? C83 H83A 0.9804 . ? C83 H83B 0.9793 . ? C83 H83C 0.9798 . ? C6 H6A 0.9798 . ? C6 H6B 0.9802 . ? C6 H6C 0.9799 . ? C23 H23A 0.9797 . ? C23 H23B 0.9802 . ? C23 H23C 0.9798 . ? C22 H22A 0.9806 . ? C22 H22B 0.9797 . ? C22 H22C 0.9801 . ? C47 C39 1.454(18) . ? C100 H10D 0.9801 . ? C100 H10E 0.9798 . ? C100 H10F 0.9800 . ? C100 C048 1.45(2) . ? C06C H06A 0.9799 . ? C06C H06B 0.9801 . ? C06C H06C 0.9796 . ? C06C C055 1.51(2) . ? C2 H2A 0.9799 . ? C2 H2B 0.9801 . ? C2 H2C 0.9800 . ? C52 H52A 0.9806 . ? C52 H52B 0.9799 . ? C52 H52C 0.9796 . ? C16 H16A 0.9804 . ? C16 H16B 0.9798 . ? C16 H16C 0.9797 . ? C50 H50A 0.9803 . ? C50 H50B 0.9801 . ? C50 H50C 0.9800 . ? C104 H10G 0.9801 . ? C104 H10H 0.9792 . ? C104 H10I 0.9796 . ? C104 C14 1.53(3) . ? C69 H69A 0.9798 . ? C69 H69B 0.9801 . ? C69 H69C 0.9802 . ? C11 H11A 0.9801 . ? C11 H11B 0.9798 . ? C11 H11C 0.9808 . ? C11 C14 1.61(3) . ? C48 C55 1.47(3) . ? C48 C57 1.46(2) . ? C48 C59 1.51(3) . ? C48 C56 1.45(3) . ? C48 C58 1.55(3) . ? C48 C60 1.46(3) . ? C61 H61 0.9500 . ? C61 C29 1.363(19) . ? C021 C045 1.400(17) . ? C21 C95 1.42(3) . ? C21 C96 1.64(3) . ? C21 C93 1.58(3) . ? C21 C97 1.39(2) . ? C21 C91 1.60(3) . ? C21 C94 1.58(3) . ? C022 C047 1.570(17) . ? C024 H024 0.9500 . ? C025 H025 0.9500 . ? C10 H10J 0.9900 . ? C10 H10K 0.9900 . ? C27 C29 1.56(2) . ? C27 C62 1.52(3) . ? C27 C63 1.54(2) . ? C27 C65 1.45(3) . ? C27 C64 1.56(3) . ? C27 C25 1.46(3) . ? C27 C28 1.51(3) . ? C028 H02F 0.9900 . ? C028 H02G 0.9900 . ? C029 C030 1.407(17) . ? C29 C30 1.363(19) . ? C30 H30 0.9500 . ? C30 C034 1.379(17) . ? C030 C047 1.494(17) . ? C31 C32 1.56(3) . ? C31 C34 1.55(3) . ? C31 C36 1.48(3) . ? C31 C33 1.53(3) . ? C31 C35 1.49(3) . ? C31 C37 1.58(3) . ? C032 C043 1.404(16) . ? C034 C036 1.568(17) . ? C036 H03N 0.9900 . ? C036 H03O 0.9900 . ? C106 C043 1.396(16) . ? C039 H03P 0.9900 . ? C039 H03Q 0.9900 . ? C39 C40 1.391(18) . ? C040 H04I 0.9900 . ? C040 H04K 0.9900 . ? C041 H041 0.9500 . ? C042 H042 0.9500 . ? C043 H043 0.9500 . ? C044 H04M 0.9812 . ? C044 H04N 0.9789 . ? C044 H04O 0.9799 . ? C045 H045 0.9500 . ? C047 H04P 0.9900 . ? C047 H04Q 0.9900 . ? C048 C90 1.51(2) . ? C048 C101 1.51(3) . ? C048 C99 1.56(3) . ? C048 C84 1.45(3) . ? C049 H049 0.9500 . ? C050 H05J 0.9802 . ? C050 H05K 0.9798 . ? C050 H05L 0.9794 . ? C051 H051 0.9500 . ? C68 H68A 0.9793 . ? C68 H68B 0.9799 . ? C68 H68C 0.9789 . ? C055 H055 1.0000 . ? C056 H05M 0.9800 . ? C056 H05N 0.9799 . ? C056 H05O 0.9805 . ? C14 C103 1.56(3) . ? C14 C12 1.51(3) . ? C14 C105 1.63(3) . ? C059 H05P 0.9792 . ? C059 H05Q 0.9803 . ? C059 H05R 0.9804 . ? C90 H90A 0.9799 . ? C90 H90B 0.9802 . ? C90 H90C 0.9799 . ? C38 H38A 0.9807 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C102 H10L 0.9796 . ? C102 H10M 0.9806 . ? C102 H10N 0.9796 . ? C77 H77A 0.9798 . ? C77 H77B 0.9798 . ? C77 H77C 0.9805 . ? C85 H85A 0.9799 . ? C85 H85B 0.9802 . ? C85 H85C 0.9800 . ? C55 H55A 0.9812 . ? C55 H55B 0.9796 . ? C55 H55C 0.9803 . ? C57 H57A 0.9803 . ? C57 H57B 0.9792 . ? C57 H57C 0.9802 . ? C59 H59A 0.9797 . ? C59 H59B 0.9798 . ? C59 H59C 0.9799 . ? C62 H62A 0.9800 . ? C62 H62B 0.9798 . ? C62 H62C 0.9801 . ? C63 H63A 0.9810 . ? C63 H63B 0.9803 . ? C63 H63C 0.9800 . ? C65 H65A 0.9799 . ? C65 H65B 0.9803 . ? C65 H65C 0.9798 . ? C32 H32A 0.9798 . ? C32 H32B 0.9802 . ? C32 H32C 0.9800 . ? C34 H34A 0.9802 . ? C34 H34B 0.9798 . ? C34 H34C 0.9799 . ? C36 H36A 0.9792 . ? C36 H36B 0.9801 . ? C36 H36C 0.9806 . ? C56 H56A 0.9799 . ? C56 H56B 0.9808 . ? C56 H56C 0.9802 . ? C58 H58A 0.9804 . ? C58 H58B 0.9797 . ? C58 H58C 0.9793 . ? C60 H60A 0.9800 . ? C60 H60B 0.9795 . ? C60 H60C 0.9806 . ? C64 H64A 0.9790 . ? C64 H64B 0.9801 . ? C64 H64C 0.9799 . ? C95 H95A 0.9799 . ? C95 H95B 0.9803 . ? C95 H95C 0.9796 . ? C96 H96A 0.9803 . ? C96 H96B 0.9798 . ? C96 H96C 0.9801 . ? C93 H93A 0.9803 . ? C93 H93B 0.9800 . ? C93 H93C 0.9797 . ? C25 H25A 0.9804 . ? C25 H25B 0.9799 . ? C25 H25C 0.9927 . ? C28 H28A 0.9807 . ? C28 H28B 0.9796 . ? C28 H28C 0.9797 . ? C33 H33A 0.9798 . ? C33 H33B 0.9799 . ? C33 H33C 0.9800 . ? C35 H35A 0.9804 . ? C35 H35B 0.9797 . ? C35 H35C 0.9800 . ? C37 H37A 0.9803 . ? C37 H37B 0.9799 . ? C37 H37C 0.9802 . ? C73 H73A 0.9805 . ? C73 H73B 0.9801 . ? C73 H73C 0.9797 . ? C49 H49A 0.9794 . ? C49 H49B 0.9800 . ? C49 H49C 0.9802 . ? C53 H53A 0.9799 . ? C53 H53B 0.9802 . ? C53 H53C 0.9802 . ? C54 H54A 0.9801 . ? C54 H54B 0.9806 . ? C54 H54C 0.9798 . ? O2 C66 1.510(10) . ? C80 H80A 0.9795 . ? C80 H80B 0.9800 . ? C80 H80C 0.9806 . ? C80 C79 1.510(10) . ? C79 H79 1.0000 . ? C79 C78 1.517(10) . ? C79 O1 1.48(3) . ? C78 H78A 0.9802 . ? C78 H78B 0.9794 . ? C78 H78C 0.9804 . ? C41 H41A 0.9801 . ? C41 H41B 0.9804 . ? C41 H41C 0.9796 . ? C70 H70A 0.9800 . ? C70 H70B 0.9803 . ? C70 H70C 0.9800 . ? C74 H74A 0.9794 . ? C74 H74B 0.9795 . ? C74 H74C 0.9808 . ? C88 H88A 0.9795 . ? C88 H88B 0.9809 . ? C88 H88C 0.9802 . ? C67 H67A 0.9803 . ? C67 H67B 0.9797 . ? C67 H67C 0.9793 . ? C87 H87A 0.9794 . ? C87 H87B 0.9796 . ? C87 H87C 0.9799 . ? C81 H81A 0.9799 . ? C81 H81B 0.9801 . ? C81 H81C 0.9800 . ? C81 C66 1.457(10) . ? C82 H82A 0.9799 . ? C82 H82B 0.9806 . ? C82 H82C 0.9799 . ? C82 C66 1.445(10) . ? C66 H66 1.0000 . ? C26 H26A 0.9799 . ? C26 H26B 0.9807 . ? C26 H26C 0.9795 . ? C24 H24A 0.9800 . ? C24 H24B 0.9795 . ? C24 H24C 0.9800 . ? C19 H19A 0.9803 . ? C19 H19B 0.9801 . ? C19 H19C 0.9801 . ? C103 H10O 0.9801 . ? C103 H10P 0.9803 . ? C103 H10Q 0.9794 . ? C12 H12A 0.9799 . ? C12 H12B 0.9799 . ? C12 H12C 0.9800 . ? C105 H10R 0.9801 . ? C105 H10S 0.9801 . ? C105 H10T 0.9792 . ? C97 H97A 0.9797 . ? C97 H97B 0.9796 . ? C97 H97C 0.9804 . ? C91 H91A 0.9808 . ? C91 H91B 0.9799 . ? C91 H91C 0.9796 . ? C94 H94A 0.9800 . ? C94 H94B 0.9799 . ? C94 H94C 0.9798 . ? C101 H10U 0.9801 . ? C101 H10V 0.9800 . ? C101 H10W 0.9808 . ? C99 H99A 0.9799 . ? C99 H99B 0.9798 . ? C99 H99C 0.9796 . ? C84 H84A 0.9798 . ? C84 H84B 0.9800 . ? C84 H84C 0.9801 . ? C5 H5A 0.9802 . ? C5 H5B 0.9799 . ? C5 H5C 0.9801 . ? C111 H11D 0.9802 . ? C111 H11E 0.9800 . ? C111 H11F 0.9802 . ? C3 H3A 0.9799 . ? C3 H3B 0.9802 . ? C3 H3C 0.9798 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O00C Ti01 Ti07 38.31(19) . . ? O00D Ti01 Ti07 38.0(2) . . ? O00D Ti01 O00C 75.5(3) . . ? O00D Ti01 O00F 90.3(3) . . ? O00D Ti01 O00M 155.2(3) . . ? O00F Ti01 Ti07 83.2(2) . . ? O00F Ti01 O00C 88.3(3) . . ? O00F Ti01 O00M 76.9(3) . . ? O00M Ti01 Ti07 118.23(19) . . ? O00M Ti01 O00C 82.8(3) . . ? O00R Ti01 Ti07 140.1(2) . . ? O00R Ti01 O00C 174.8(3) . . ? O00R Ti01 O00D 104.0(3) . . ? O00R Ti01 O00F 86.5(3) . . ? O00R Ti01 O00M 96.5(3) . . ? O011 Ti01 Ti07 106.3(2) . . ? O011 Ti01 O00C 91.8(3) . . ? O011 Ti01 O00D 104.9(3) . . ? O011 Ti01 O00F 164.3(3) . . ? O011 Ti01 O00M 87.6(3) . . ? O011 Ti01 O00R 93.4(3) . . ? O00H Ti02 Ti08 119.8(2) . . ? O00N Ti02 Ti08 37.3(2) . . ? O00N Ti02 O00H 154.0(3) . . ? O00N Ti02 O00P 74.5(3) . . ? O00N Ti02 O00W 87.6(3) . . ? O00P Ti02 Ti08 37.3(2) . . ? O00P Ti02 O00H 84.5(3) . . ? O00P Ti02 O00W 89.7(3) . . ? O00Q Ti02 Ti08 100.8(2) . . ? O00Q Ti02 O00H 88.9(3) . . ? O00Q Ti02 O00N 105.7(3) . . ? O00Q Ti02 O00P 89.2(3) . . ? O00Q Ti02 O00W 165.8(3) . . ? O00Q Ti02 O00X 94.0(3) . . ? O00W Ti02 Ti08 86.7(2) . . ? O00W Ti02 O00H 77.0(3) . . ? O00X Ti02 Ti08 141.5(3) . . ? O00X Ti02 O00H 95.7(3) . . ? O00X Ti02 O00N 104.5(3) . . ? O00X Ti02 O00P 176.7(4) . . ? O00X Ti02 O00W 87.2(3) . . ? O00A Ti03 Ti06 38.2(2) . . ? O00A Ti03 O00I 155.0(3) . 2_655 ? O00A Ti03 O00J 74.9(3) . . ? O00A Ti03 O00K 86.8(3) . . ? O00I Ti03 Ti06 120.6(2) 2_655 . ? O00I Ti03 O00J 85.6(3) 2_655 . ? O00J Ti03 Ti06 36.7(2) . . ? O00K Ti03 Ti06 87.5(2) . . ? O00K Ti03 O00I 77.8(3) . 2_655 ? O00K Ti03 O00J 90.4(3) . . ? O00U Ti03 Ti06 141.1(2) . . ? O00U Ti03 O00A 102.9(3) . . ? O00U Ti03 O00I 96.4(3) . 2_655 ? O00U Ti03 O00J 177.7(3) . . ? O00U Ti03 O00K 88.8(3) . . ? O00V Ti03 Ti06 99.0(3) . . ? O00V Ti03 O00A 106.5(3) . . ? O00V Ti03 O00I 87.7(3) . 2_655 ? O00V Ti03 O00J 87.2(3) . . ? O00V Ti03 O00K 165.4(3) . . ? O00V Ti03 O00U 94.1(3) . . ? O00B Ti04 Ti05 38.99(18) . . ? O00B Ti04 O00E 82.4(3) . . ? O00E Ti04 Ti05 118.0(2) . . ? O00G Ti04 Ti05 107.3(3) . . ? O00G Ti04 O00B 92.7(3) . . ? O00G Ti04 O00E 89.0(4) . . ? O00G Ti04 O00L 103.2(3) . . ? O00G Ti04 O00O 93.3(3) . . ? O00G Ti04 O00S 166.1(4) . . ? O00L Ti04 Ti05 37.9(2) . . ? O00L Ti04 O00B 75.7(3) . . ? O00L Ti04 O00E 155.2(3) . . ? O00L Ti04 O00S 90.3(3) . . ? O00O Ti04 Ti05 139.5(3) . . ? O00O Ti04 O00B 173.9(3) . . ? O00O Ti04 O00E 96.3(3) . . ? O00O Ti04 O00L 104.3(3) . . ? O00O Ti04 O00S 86.4(3) . . ? O00S Ti04 Ti05 81.5(2) . . ? O00S Ti04 O00B 87.5(3) . . ? O00S Ti04 O00E 77.2(3) . . ? Ti06 Ti05 Ti04 72.82(7) . . ? O00A Ti05 Ti04 114.2(2) . . ? O00A Ti05 Ti06 42.1(2) . . ? O00A Ti05 O00B 150.5(3) . . ? O00A Ti05 O00L 79.2(3) . . ? O00A Ti05 O010 84.4(3) . . ? O00A Ti05 O014 90.6(3) . . ? O00B Ti05 Ti04 41.60(18) . . ? O00B Ti05 Ti06 109.4(2) . . ? O00B Ti05 O00L 75.5(3) . . ? O00B Ti05 O014 101.4(3) . . ? O00L Ti05 Ti04 35.08(19) . . ? O00L Ti05 Ti06 38.6(2) . . ? O00L Ti05 O014 83.9(3) . . ? O00T Ti05 Ti04 131.8(3) . . ? O00T Ti05 Ti06 153.7(3) . . ? O00T Ti05 O00A 111.8(3) . . ? O00T Ti05 O00B 96.8(3) . . ? O00T Ti05 O00L 160.7(4) . . ? O00T Ti05 O010 95.5(4) . . ? O00T Ti05 O014 80.3(4) . . ? O010 Ti05 Ti04 102.4(3) . . ? O010 Ti05 Ti06 85.8(3) . . ? O010 Ti05 O00B 86.0(3) . . ? O010 Ti05 O00L 101.5(3) . . ? O010 Ti05 O014 171.8(3) . . ? O014 Ti05 Ti04 85.6(2) . . ? O014 Ti05 Ti06 94.9(2) . . ? Ti05 Ti06 Ti03 71.01(7) . . ? O00A Ti06 Ti03 33.88(19) . . ? O00A Ti06 Ti05 37.67(19) . . ? O00A Ti06 O00Y 78.9(3) . . ? O00J Ti06 Ti03 40.3(2) . . ? O00J Ti06 Ti05 110.7(2) . . ? O00J Ti06 O00A 74.2(3) . . ? O00J Ti06 O00Y 87.7(3) . . ? O00L Ti06 Ti03 110.4(2) . . ? O00L Ti06 Ti05 40.3(2) . . ? O00L Ti06 O00A 76.5(3) . . ? O00L Ti06 O00J 150.7(3) . . ? O00L Ti06 O00Y 86.0(3) . . ? O00Y Ti06 Ti03 81.9(2) . . ? O00Y Ti06 Ti05 72.0(2) . . ? O00Z Ti06 Ti03 105.0(3) . . ? O00Z Ti06 Ti05 114.1(3) . . ? O00Z Ti06 O00A 109.3(3) . . ? O00Z Ti06 O00J 94.8(3) . . ? O00Z Ti06 O00L 95.5(3) . . ? O00Z Ti06 O00Y 171.8(4) . . ? O012 Ti06 Ti03 134.3(3) . . ? O012 Ti06 Ti05 137.8(3) . . ? O012 Ti06 O00A 156.5(3) . . ? O012 Ti06 O00J 97.6(4) . . ? O012 Ti06 O00L 109.1(4) . . ? O012 Ti06 O00Y 78.9(3) . . ? O012 Ti06 O00Z 93.0(4) . . ? Ti08 Ti07 Ti01 72.21(7) . . ? O00C Ti07 Ti01 41.5(2) . . ? O00C Ti07 Ti08 110.1(2) . . ? O00C Ti07 O00D 75.5(3) . . ? O00C Ti07 O03W 99.2(4) . . ? O00C Ti07 C42 89.6(4) . . ? O00C Ti07 O2 99.4(6) . . ? O00D Ti07 Ti01 34.76(19) . . ? O00D Ti07 Ti08 38.19(19) . . ? O00D Ti07 O03W 77.9(3) . . ? O00D Ti07 C42 81.8(4) . . ? O00D Ti07 O2 148.4(6) . . ? O00N Ti07 Ti01 112.8(2) . . ? O00N Ti07 Ti08 41.7(2) . . ? O00N Ti07 O00C 151.7(3) . . ? O00N Ti07 O00D 78.0(3) . . ? O00N Ti07 O03W 84.8(4) . . ? O00N Ti07 C42 76.8(4) . . ? O00N Ti07 O2 97.9(6) . . ? O03W Ti07 Ti01 81.6(3) . . ? O03W Ti07 Ti08 88.1(3) . . ? O03W Ti07 C42 155.0(4) . . ? O03W Ti07 O2 133.3(6) . . ? O018 Ti07 Ti01 129.5(4) . . ? O018 Ti07 Ti08 149.7(4) . . ? O018 Ti07 O00C 98.3(4) . . ? O018 Ti07 O00D 152.4(5) . . ? O018 Ti07 O00N 109.9(4) . . ? O018 Ti07 O03W 76.6(5) . . ? O018 Ti07 O031 103.2(6) . . ? O018 Ti07 C42 125.5(6) . . ? O018 Ti07 O2 58.6(7) . . ? O031 Ti07 Ti01 103.0(3) . . ? O031 Ti07 Ti08 89.2(4) . . ? O031 Ti07 O00C 87.1(4) . . ? O031 Ti07 O00D 103.4(4) . . ? O031 Ti07 O00N 89.4(4) . . ? O031 Ti07 O03W 173.7(4) . . ? O031 Ti07 C42 23.1(4) . . ? C42 Ti07 Ti01 90.0(3) . . ? C42 Ti07 Ti08 66.9(4) . . ? O2 Ti07 Ti01 136.4(6) . . ? O2 Ti07 Ti08 124.0(6) . . ? Ti07 Ti08 Ti02 71.10(7) . . ? O00D Ti08 Ti02 110.9(2) . . ? O00D Ti08 Ti07 41.0(2) . . ? O00D Ti08 O00N 77.6(3) . . ? O00D Ti08 O00P 150.5(3) . . ? O00D Ti08 O3 83.5(4) . . ? O00N Ti08 Ti02 33.3(2) . . ? O00N Ti08 Ti07 38.5(2) . . ? O00N Ti08 O3 82.0(4) . . ? O00P Ti08 Ti02 39.7(2) . . ? O00P Ti08 Ti07 109.7(2) . . ? O00P Ti08 O00N 73.0(3) . . ? O00P Ti08 O3 89.8(4) . . ? O3 Ti08 Ti02 86.0(3) . . ? O3 Ti08 Ti07 71.2(3) . . ? O015 Ti08 Ti02 111.8(4) . . ? O015 Ti08 Ti07 126.0(4) . . ? O015 Ti08 O00D 101.2(4) . . ? O015 Ti08 O00N 120.3(5) . . ? O015 Ti08 O00P 95.8(4) . . ? O015 Ti08 O3 157.8(5) . . ? O015 Ti08 O1 86.2(6) . . ? O1 Ti08 Ti02 133.6(4) . . ? O1 Ti08 Ti07 132.5(4) . . ? O1 Ti08 O00D 106.4(4) . . ? O1 Ti08 O00N 152.4(5) . . ? O1 Ti08 O00P 98.6(4) . . ? Ti03 O00A Ti05 149.1(4) . . ? Ti03 O00A Ti06 107.9(3) . . ? Ti05 O00A Ti06 100.2(3) . . ? Ti05 O00B Ti04 99.4(3) . . ? C01G O00B Ti04 131.9(6) . . ? C01G O00B Ti05 128.5(6) . . ? Ti07 O00C Ti01 100.2(3) . . ? C026 O00C Ti01 130.9(6) . . ? C026 O00C Ti07 128.6(6) . . ? Ti01 O00D Ti07 107.2(3) . . ? Ti01 O00D Ti08 148.2(4) . . ? Ti08 O00D Ti07 100.8(3) . . ? C02V O00E Ti04 114.3(8) . . ? C02L O00F Ti01 114.8(7) . . ? C029 O00G Ti04 141.7(7) . . ? C016 O00H Ti02 114.1(8) . . ? C01F O00I Ti03 116.1(8) . 2_655 ? Ti06 O00J Ti03 103.0(3) . . ? C01B O00J Ti03 128.8(7) . . ? C01B O00J Ti06 128.2(7) . . ? C02S O00K Ti03 116.6(8) . . ? Ti04 O00L Ti05 107.0(3) . . ? Ti04 O00L Ti06 147.5(4) . . ? Ti06 O00L Ti05 101.0(3) . . ? C02V O00M Ti01 114.5(7) . . ? Ti02 O00N Ti07 147.2(4) . . ? Ti02 O00N Ti08 109.4(3) . . ? Ti07 O00N Ti08 99.8(3) . . ? C01Y O00O Ti04 130.6(7) . . ? Ti08 O00P Ti02 103.1(3) . . ? C017 O00P Ti02 129.7(6) . . ? C017 O00P Ti08 127.0(6) . . ? C02T O00Q Ti02 139.6(7) . . ? C02B O00R Ti01 131.5(7) . . ? C02L O00S Ti04 115.0(7) . . ? C01V O00T Ti05 160.0(8) . . ? C01W O00U Ti03 135.8(7) . . ? C01P O00V Ti03 141.4(7) . . ? C01U O00W Ti02 115.5(8) . . ? C02E O00X Ti02 137.9(8) . . ? C03U O00Y Ti06 129.7(8) . . ? C02R O00Z Ti06 135.0(8) . . ? C42 O3 Ti08 125.8(9) . . ? C03U O010 Ti05 122.9(7) . . ? C023 O011 Ti01 139.2(7) . . ? C055 O012 Ti06 153.2(9) . . ? C02A O015 Ti08 143.8(10) . . ? C39 O018 Ti07 162.2(10) . . ? C42 O031 Ti07 120.0(10) . . ? O3 C42 Ti07 94.9(8) . . ? O3 C42 C43 113.3(15) . . ? O031 C42 Ti07 36.8(7) . . ? O031 C42 O3 131.3(13) . . ? O031 C42 C43 112.2(15) . . ? C43 C42 Ti07 147.9(12) . . ? C7 C8 C01S 119.5(10) . . ? C01V C8 C7 118.4(11) . . ? C01V C8 C01S 121.8(10) . . ? C03B C01B O00J 119.0(11) . . ? C03B C01B C035 123.1(11) . . ? C035 C01B O00J 117.9(10) . . ? C7 C110 C03H 123.8(11) . . ? C108 C110 C7 117.9(10) . . ? C108 C110 C03H 118.3(12) . . ? C017 C01D C03J 121.4(11) . . ? C017 C01D C049 120.4(13) . . ? C049 C01D C03J 118.0(12) . . ? C02M C01E C02F 119.5(11) . . ? C02M C01E C026 117.8(12) . . ? C026 C01E C02F 122.5(11) . . ? O00I C01F O00I 130.1(14) . 2_655 ? O00I C01F C02S 115.0(7) . . ? O00I C01F C02S 114.9(7) 2_655 . ? C020 C01G O00B 117.4(11) . . ? C020 C01G C022 121.3(11) . . ? C022 C01G O00B 121.3(10) . . ? C01T C01H C02E 122.1(12) . . ? C01T C01H C036 114.8(12) . . ? C02E C01H C036 122.2(10) . . ? H01A C01I H01B 107.0 . . ? C01K C01I H01A 107.6 . . ? C01K C01I H01B 107.6 . . ? C47 C01I H01A 107.6 . . ? C47 C01I H01B 107.6 . . ? C47 C01I C01K 118.9(11) . . ? C02B C01J C03E 121.6(10) . . ? C02X C01J C02B 114.8(11) . . ? C02X C01J C03E 123.5(11) . . ? C02E C01K C01I 119.7(11) . . ? C02W C01K C01I 121.5(11) . . ? C02W C01K C02E 118.6(12) . . ? C017 C01L C028 124.7(11) . . ? C017 C01L C042 118.7(12) . . ? C042 C01L C028 116.6(12) . . ? C023 C01M C02K 123.0(11) . . ? C023 C01M C025 113.9(12) . . ? C025 C01M C02K 122.7(12) . . ? C8 C7 H7 120.1 . . ? C110 C7 C8 119.9(11) . . ? C110 C7 H7 120.1 . . ? C01T C01O C04K 117.0(13) . . ? C02W C01O C01T 119.3(11) . . ? C02W C01O C04K 123.7(13) . . ? C01Q C01P O00V 117.9(12) . . ? C01Q C01P C01R 125.6(13) . . ? C01R C01P O00V 116.5(12) . . ? C01P C01Q C02O 114.9(13) . . ? C01P C01Q C039 123.7(12) . . ? C02O C01Q C039 120.4(12) . . ? C01P C01R C03S 120.5(12) . . ? C02U C01R C01P 115.4(12) . . ? C02U C01R C03S 124.0(12) . . ? C8 C01S H01C 108.9 . . ? C8 C01S H01D 108.9 . . ? C8 C01S C020 113.3(9) . . ? H01C C01S H01D 107.7 . . ? C020 C01S H01C 108.9 . . ? C020 C01S H01D 108.9 . . ? C01H C01T C01O 118.9(13) . . ? C01H C01T H01T 120.5 . . ? C01O C01T H01T 120.5 . . ? O00W C01U O00W 129.0(15) 2_655 . ? O00W C01U C016 115.5(8) . . ? O00W C01U C016 115.5(8) 2_655 . ? O00T C01V C8 118.8(11) . . ? O00T C01V C9 118.9(11) . . ? C9 C01V C8 122.2(11) . . ? O00U C01W C02G 121.5(10) . . ? O00U C01W C02P 116.6(11) . . ? C02P C01W C02G 121.5(10) . . ? C110 C108 H108 117.5 . . ? C110 C108 C9 125.0(11) . . ? C9 C108 H108 117.5 . . ? O00O C01Y C02D 118.4(11) . . ? C02Y C01Y O00O 119.3(10) . . ? C02Y C01Y C02D 122.0(11) . . ? C02Z C01Z H01Z 118.4 . . ? C02Z C01Z C020 123.2(12) . . ? C020 C01Z H01Z 118.4 . . ? Cl1 C43 H43A 108.1 . . ? Cl1 C43 H43B 108.1 . . ? C42 C43 Cl1 116.8(14) . . ? C42 C43 H43A 108.1 . . ? C42 C43 H43B 108.1 . . ? H43A C43 H43B 107.3 . . ? C032 C02A O015 117.5(11) . . ? C037 C02A O015 117.4(11) . . ? C037 C02A C032 123.8(11) . . ? O00R C02B C01J 116.1(10) . . ? C021 C02B O00R 120.4(12) . . ? C021 C02B C01J 123.3(10) . . ? C02Z C02C H02C 119.2 . . ? C022 C02C H02C 119.2 . . ? C022 C02C C02Z 121.7(12) . . ? C01Y C02D C03R 118.2(11) . . ? C04W C02D C01Y 119.9(13) . . ? C04W C02D C03R 122.0(12) . . ? O00X C02E C01H 123.5(10) . . ? O00X C02E C01K 117.6(11) . . ? C01H C02E C01K 118.8(11) . . ? C01E C02F H02A 109.0 . . ? C01E C02F H02B 109.0 . . ? C01E C02F C40 112.7(10) . . ? H02A C02F H02B 107.8 . . ? C40 C02F H02A 109.0 . . ? C40 C02F H02B 109.0 . . ? C01W C02G C039 121.7(10) . . ? C051 C02G C01W 117.6(11) . . ? C051 C02G C039 120.5(12) . . ? C01V C9 C108 116.3(11) . . ? C01V C9 C10 119.2(10) . . ? C108 C9 C10 124.3(12) . . ? C02R C02I C03R 121.7(9) . . ? C02R C02I C04L 118.0(12) . . ? C04L C02I C03R 120.3(13) . . ? C01M C02K H02D 107.6 . . ? C01M C02K H02E 107.6 . . ? C01M C02K C021 118.9(11) . . ? H02D C02K H02E 107.0 . . ? C021 C02K H02D 107.6 . . ? C021 C02K H02E 107.6 . . ? O00F C02L O00S 126.2(10) . . ? O00F C02L C02V 117.3(12) . . ? O00S C02L C02V 116.4(12) . . ? C01E C02M H02M 118.6 . . ? C01E C02M C04H 122.7(12) . . ? C04H C02M H02M 118.6 . . ? C037 C02N H02N 119.4 . . ? C106 C02N H02N 119.4 . . ? C106 C02N C037 121.2(11) . . ? C01Q C02O H02O 118.8 . . ? C02Q C02O C01Q 122.4(13) . . ? C02Q C02O H02O 118.8 . . ? C01W C02P C10 121.0(10) . . ? C04G C02P C01W 118.8(12) . . ? C04G C02P C10 119.8(12) . . ? C02O C02Q C51 120.4(14) . . ? C02U C02Q C02O 116.6(13) . . ? C02U C02Q C51 123.1(13) . . ? O00Z C02R C02I 121.1(11) . . ? O00Z C02R C03N 119.4(12) . . ? C02I C02R C03N 119.3(10) . . ? O00K C02S O00K 131.0(15) . 2_655 ? O00K C02S C01F 114.5(8) . . ? O00K C02S C01F 114.5(8) 2_655 . ? C03C C02T O00Q 118.0(12) . . ? C03C C02T C034 122.8(13) . . ? C034 C02T O00Q 119.2(12) . . ? C01R C02U H02U 117.5 . . ? C02Q C02U C01R 125.1(12) . . ? C02Q C02U H02U 117.5 . . ? O00E C02V O00M 126.7(11) . . ? O00E C02V C02L 117.0(12) . . ? O00M C02V C02L 116.3(12) . . ? C01K C02W H02W 118.9 . . ? C01O C02W C01K 122.2(12) . . ? C01O C02W H02W 118.9 . . ? C01J C02X H02X 118.0 . . ? C01J C02X C04E 124.0(12) . . ? C04E C02X H02X 118.0 . . ? C01Y C02Y C107 119.1(12) . . ? C01Y C02Y C040 124.2(11) . . ? C107 C02Y C040 116.4(13) . . ? C01Z C02Z C02C 115.9(11) . . ? C01Z C02Z C03O 124.5(13) . . ? C02C C02Z C03O 119.6(13) . . ? C45 C44 H44 119.4 . . ? C45 C44 C40 121.1(13) . . ? C40 C44 H44 119.4 . . ? C01B C03B C03Y 123.2(11) . . ? C01B C03B C041 118.4(13) . . ? C041 C03B C03Y 118.3(12) . . ? C02T C03C C61 118.4(13) . . ? C02T C03C C028 121.2(12) . . ? C61 C03C C028 120.2(12) . . ? H03A C03D H03B 107.8 . . ? C03F C03D H03A 109.0 . . ? C03F C03D H03B 109.0 . . ? C03M C03D H03A 109.0 . . ? C03M C03D H03B 109.0 . . ? C03M C03D C03F 113.0(10) . . ? C01J C03E H03C 107.6 . . ? C01J C03E H03D 107.6 . . ? C01J C03E C032 118.9(10) . . ? H03C C03E H03D 107.0 . . ? C032 C03E H03C 107.6 . . ? C032 C03E H03D 107.6 . . ? C023 C03F C03D 121.0(13) . . ? C023 C03F C024 118.3(14) . . ? C024 C03F C03D 120.6(13) . . ? C03X C03G C04L 116.0(11) . . ? C03X C03G C20 125.4(14) . . ? C04L C03G C20 118.5(14) . . ? C110 C03H C109 109.6(11) . . ? C110 C03H C85 108.6(11) . . ? C71 C03H C110 112.5(12) . . ? C71 C03H C109 109.7(12) . . ? C71 C03H C85 106.7(13) . . ? C109 C03H C85 109.6(13) . . ? C030 C03I H03I 118.0 . . ? C030 C03I C033 123.9(12) . . ? C033 C03I H03I 118.0 . . ? C01D C03J H03E 108.7 . . ? C01D C03J H03F 108.7 . . ? C01D C03J C037 114.1(9) . . ? H03E C03J H03F 107.6 . . ? C037 C03J H03E 108.7 . . ? C037 C03J H03F 108.7 . . ? C024 C03K C048 120.6(14) . . ? C025 C03K C024 118.6(13) . . ? C025 C03K C048 120.8(13) . . ? C04J C03M C03D 116.7(13) . . ? C04J C03M C026 118.9(12) . . ? C026 C03M C03D 124.4(12) . . ? C02R C03N C03Y 118.8(11) . . ? C03X C03N C02R 120.0(12) . . ? C03X C03N C03Y 121.1(12) . . ? C02Z C03O C056 107.3(12) . . ? C044 C03O C02Z 109.1(12) . . ? C044 C03O C056 112.6(13) . . ? C050 C03O C02Z 111.5(12) . . ? C050 C03O C044 110.7(13) . . ? C050 C03O C056 105.5(13) . . ? C042 C03P C48 120.8(17) . . ? C049 C03P C48 120.7(16) . . ? C049 C03P C042 118.2(13) . . ? C04C C03Q C14 118.9(17) . . ? C041 C03Q C04C 118.2(12) . . ? C041 C03Q C14 122.8(16) . . ? C02D C03R H03G 108.2 . . ? C02D C03R H03H 108.2 . . ? C02I C03R C02D 116.2(10) . . ? C02I C03R H03G 108.2 . . ? C02I C03R H03H 108.2 . . ? H03G C03R H03H 107.4 . . ? C01R C03S H03J 109.3 . . ? C01R C03S H03K 109.3 . . ? H03J C03S H03K 107.9 . . ? C035 C03S C01R 111.8(10) . . ? C035 C03S H03J 109.3 . . ? C035 C03S H03K 109.3 . . ? O00Y C03U O010 126.5(12) . . ? O00Y C03U C1 116.6(12) . . ? O010 C03U C1 116.9(11) . . ? C03G C03X H03X 118.2 . . ? C03N C03X C03G 123.6(12) . . ? C03N C03X H03X 118.2 . . ? C03B C03Y C03N 113.5(11) . . ? C03B C03Y H03L 108.9 . . ? C03B C03Y H03M 108.9 . . ? C03N C03Y H03L 108.9 . . ? C03N C03Y H03M 108.9 . . ? H03L C03Y H03M 107.7 . . ? C44 C45 C46 118.5(12) . . ? C44 C45 C31 119.8(15) . . ? C46 C45 C31 121.7(13) . . ? C03Q C04C H04C 118.9 . . ? C03Q C04C C035 122.2(13) . . ? C035 C04C H04C 118.9 . . ? C04S C04D C040 120.6(13) . . ? C029 C04D C04S 116.8(12) . . ? C029 C04D C040 122.3(12) . . ? C02X C04E C21 116.8(12) . . ? C045 C04E C02X 116.4(11) . . ? C045 C04E C21 126.5(12) . . ? C02P C04G H04G 118.7 . . ? C92 C04G C02P 122.6(13) . . ? C92 C04G H04G 118.7 . . ? C02M C04H C86 118.3(15) . . ? C04J C04H C02M 117.8(13) . . ? C04J C04H C86 122.2(16) . . ? C03M C04J H04J 118.8 . . ? C04H C04J C03M 122.3(14) . . ? C04H C04J H04J 118.9 . . ? C01O C04K C059 109.2(12) . . ? C04P C04K C01O 111.5(12) . . ? C04P C04K C059 105.7(11) . . ? C04Y C04K C01O 111.1(11) . . ? C04Y C04K C04P 110.9(13) . . ? C04Y C04K C059 108.3(12) . . ? C02I C04L H04L 118.5 . . ? C03G C04L C02I 123.0(14) . . ? C03G C04L H04L 118.5 . . ? C02Q C51 C50 102.7(15) . . ? C02Q C51 C53 111.6(19) . . ? C52 C51 C02Q 114.3(17) . . ? C52 C51 C50 99(2) . . ? C38 C51 C02Q 115(2) . . ? C38 C51 C52 117(2) . . ? C38 C51 C50 106(2) . . ? C49 C51 C02Q 111(2) . . ? C49 C51 C53 117(3) . . ? C49 C51 C54 101(3) . . ? C54 C51 C02Q 103.7(19) . . ? C54 C51 C53 111(2) . . ? C03G C20 C102 107.4(13) . . ? C03G C20 C24 101.4(15) . . ? C23 C20 C03G 108.2(13) . . ? C23 C20 C102 103.6(15) . . ? C22 C20 C03G 114.0(14) . . ? C22 C20 C23 113.4(18) . . ? C22 C20 C102 109.5(17) . . ? C26 C20 C03G 111.2(18) . . ? C26 C20 C24 106(2) . . ? C19 C20 C03G 117.6(19) . . ? C19 C20 C26 120(3) . . ? C19 C20 C24 97(2) . . ? C04K C04P H04A 111.8 . . ? C04K C04P H04B 108.8 . . ? C04K C04P H04D 107.8 . . ? H04A C04P H04B 109.5 . . ? H04A C04P H04D 109.5 . . ? H04B C04P H04D 109.4 . . ? C04W C89 C04T 118.9(13) . . ? C04W C89 C107 119.7(14) . . ? C107 C89 C04T 121.4(14) . . ? C03H C71 H71A 106.7 . . ? C03H C71 H71B 110.4 . . ? C03H C71 H71C 111.2 . . ? H71A C71 H71B 109.4 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C04D C04S H04S 119.1 . . ? C04D C04S C033 121.8(14) . . ? C033 C04S H04S 119.1 . . ? C05G C04T C89 108.4(13) . . ? C18 C04T C89 97.6(16) . . ? C18 C04T C05G 111.7(16) . . ? C05Q C04T C89 113.8(15) . . ? C05Q C04T C05G 108.5(17) . . ? C05Q C04T C18 116.4(19) . . ? C4 C72 C6 104.2(15) . . ? C4 C72 C2 110.5(16) . . ? C4 C72 C106 109.8(13) . . ? C6 C72 C2 113.1(15) . . ? C6 C72 C106 112.5(12) . . ? C2 C72 C106 106.8(14) . . ? C106 C72 C111 102(3) . . ? C5 C72 C106 96(2) . . ? C5 C72 C111 144(4) . . ? C3 C72 C106 111(3) . . ? C3 C72 C5 103(4) . . ? C3 C72 C111 99(4) . . ? C03U C1 H1BC 109.2 . . ? C03U C1 H1BD 109.2 . . ? C03U C1 H1AA 108.3 . . ? C03U C1 H1AB 108.3 . . ? C03U C1 Cl3 111.9(11) . . ? C03U C1 Cl2 115.7(12) . . ? H1BC C1 H1BD 107.9 . . ? H1AA C1 H1AB 107.4 . . ? Cl3 C1 H1BC 109.2 . . ? Cl3 C1 H1BD 109.2 . . ? Cl2 C1 H1AA 108.3 . . ? Cl2 C1 H1AB 108.3 . . ? C02D C04W C89 120.7(14) . . ? C02D C04W H04W 119.6 . . ? C89 C04W H04W 119.6 . . ? C02Y C107 C89 117.7(14) . . ? C02Y C107 H107 121.2 . . ? C89 C107 H107 121.2 . . ? C04K C04Y H04E 108.6 . . ? C04K C04Y H04F 110.1 . . ? C04K C04Y H04H 109.7 . . ? H04E C04Y H04F 109.5 . . ? H04E C04Y H04H 109.5 . . ? H04F C04Y H04H 109.4 . . ? C75 C04Z C76 114.8(16) . . ? C75 C04Z C69 110.7(16) . . ? C75 C04Z C033 108.8(18) . . ? C69 C04Z C76 103.7(18) . . ? C69 C04Z C033 113.4(14) . . ? C033 C04Z C76 105.5(14) . . ? C033 C04Z C70 95(3) . . ? C033 C04Z C74 108(3) . . ? C41 C04Z C033 115(3) . . ? C41 C04Z C70 101(4) . . ? C41 C04Z C74 98.0(17) . . ? C74 C04Z C70 140(4) . . ? C45 C46 H46 117.5 . . ? C47 C46 C45 125.0(12) . . ? C47 C46 H46 117.5 . . ? H13A C13 H13B 109.4 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.4 . . ? C14 C13 H13A 109.9 . . ? C14 C13 H13B 107.8 . . ? C14 C13 H13C 110.8 . . ? C04G C92 C15 123.1(15) . . ? C04G C92 C051 116.4(12) . . ? C051 C92 C15 120.4(14) . . ? H17A C17 H17B 109.4 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.4 . . ? C15 C17 H17A 111.4 . . ? C15 C17 H17B 108.0 . . ? C15 C17 H17C 109.0 . . ? C92 C15 C17 106.8(16) . . ? C92 C15 C16 110.6(17) . . ? C17 C15 C16 106.7(18) . . ? C83 C15 C92 111.4(17) . . ? C83 C15 C17 106.8(18) . . ? C83 C15 C16 114.0(19) . . ? C03H C109 H10A 108.9 . . ? C03H C109 H10B 110.8 . . ? C03H C109 H10C 108.8 . . ? H10A C109 H10B 109.4 . . ? H10A C109 H10C 109.5 . . ? H10B C109 H10C 109.5 . . ? H05A C05F H05B 109.4 . . ? H05A C05F H05C 109.5 . . ? H05B C05F H05C 109.5 . . ? C055 C05F H05A 110.4 . . ? C055 C05F H05B 106.8 . . ? C055 C05F H05C 111.2 . . ? C04T C05G H05D 110.0 . . ? C04T C05G H05E 109.4 . . ? C04T C05G H05F 108.9 . . ? H05D C05G H05E 109.4 . . ? H05D C05G H05F 109.5 . . ? H05E C05G H05F 109.5 . . ? C72 C4 H4A 109.4 . . ? C72 C4 H4B 109.5 . . ? C72 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C04Z C75 H75A 109.7 . . ? C04Z C75 H75B 109.1 . . ? C04Z C75 H75C 112.0 . . ? H75A C75 H75B 109.5 . . ? H75A C75 H75C 107.4 . . ? H75B C75 H75C 109.1 . . ? C04T C18 H18A 110.3 . . ? C04T C18 H18B 111.4 . . ? C04T C18 H18C 106.7 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.4 . . ? H98A C98 H98B 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? C048 C98 H98A 109.4 . . ? C048 C98 H98B 109.6 . . ? C048 C98 H98C 109.4 . . ? C04H C86 C68 110.7(19) . . ? C04H C86 C87 90.9(19) . . ? C77 C86 C04H 115(2) . . ? C77 C86 C68 118(2) . . ? C77 C86 C73 98(2) . . ? C73 C86 C04H 108.5(18) . . ? C73 C86 C68 105(2) . . ? C88 C86 C04H 127(3) . . ? C88 C86 C67 121(3) . . ? C88 C86 C87 103(3) . . ? C67 C86 C04H 109(3) . . ? C67 C86 C87 92.8(14) . . ? C04T C05Q H05G 108.3 . . ? C04T C05Q H05H 110.1 . . ? C04T C05Q H05I 110.1 . . ? H05G C05Q H05H 109.4 . . ? H05G C05Q H05I 109.5 . . ? H05H C05Q H05I 109.4 . . ? C04Z C76 H76A 109.1 . . ? C04Z C76 H76B 110.8 . . ? C04Z C76 H76C 108.6 . . ? H76A C76 H76B 109.5 . . ? H76A C76 H76C 109.6 . . ? H76B C76 H76C 109.4 . . ? C15 C83 H83A 108.5 . . ? C15 C83 H83B 110.9 . . ? C15 C83 H83C 109.0 . . ? H83A C83 H83B 109.4 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C72 C6 H6A 109.5 . . ? C72 C6 H6B 109.3 . . ? C72 C6 H6C 109.6 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C20 C23 H23A 109.7 . . ? C20 C23 H23B 108.4 . . ? C20 C23 H23C 110.3 . . ? H23A C23 H23B 109.4 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.4 . . ? C20 C22 H22A 107.7 . . ? C20 C22 H22B 111.6 . . ? C20 C22 H22C 109.1 . . ? H22A C22 H22B 109.4 . . ? H22A C22 H22C 109.4 . . ? H22B C22 H22C 109.5 . . ? C46 C47 C01I 123.5(12) . . ? C46 C47 C39 112.4(12) . . ? C39 C47 C01I 123.9(11) . . ? H10D C100 H10E 109.5 . . ? H10D C100 H10F 109.5 . . ? H10E C100 H10F 109.5 . . ? C048 C100 H10D 109.5 . . ? C048 C100 H10E 109.4 . . ? C048 C100 H10F 109.5 . . ? H06A C06C H06B 109.4 . . ? H06A C06C H06C 109.5 . . ? H06B C06C H06C 109.5 . . ? C055 C06C H06A 112.1 . . ? C055 C06C H06B 104.7 . . ? C055 C06C H06C 111.5 . . ? C72 C2 H2A 108.4 . . ? C72 C2 H2B 110.1 . . ? C72 C2 H2C 109.9 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C51 C52 H52A 110.5 . . ? C51 C52 H52B 108.3 . . ? C51 C52 H52C 109.6 . . ? H52A C52 H52B 109.4 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C15 C16 H16A 110.9 . . ? C15 C16 H16B 106.3 . . ? C15 C16 H16C 111.1 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C51 C50 H50A 112.3 . . ? C51 C50 H50B 109.2 . . ? C51 C50 H50C 107.0 . . ? H50A C50 H50B 109.4 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? H10G C104 H10H 109.4 . . ? H10G C104 H10I 109.4 . . ? H10H C104 H10I 109.5 . . ? C14 C104 H10G 111.7 . . ? C14 C104 H10H 106.0 . . ? C14 C104 H10I 110.7 . . ? C04Z C69 H69A 106.9 . . ? C04Z C69 H69B 108.9 . . ? C04Z C69 H69C 112.5 . . ? H69A C69 H69B 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C14 C11 H11A 108.3 . . ? C14 C11 H11B 109.7 . . ? C14 C11 H11C 110.3 . . ? C03P C48 C59 112.7(19) . . ? C03P C48 C58 107(2) . . ? C55 C48 C03P 104.0(18) . . ? C55 C48 C59 100(2) . . ? C57 C48 C03P 116.0(19) . . ? C57 C48 C55 103(2) . . ? C57 C48 C59 118(2) . . ? C56 C48 C03P 118(2) . . ? C56 C48 C58 97(3) . . ? C56 C48 C60 114(3) . . ? C60 C48 C03P 115(2) . . ? C60 C48 C58 103(3) . . ? C03C C61 H61 119.8 . . ? C29 C61 C03C 120.5(14) . . ? C29 C61 H61 119.8 . . ? O00H C016 O00H 124.5(17) 2_655 . ? O00H C016 C01U 117.8(8) 2_655 . ? O00H C016 C01U 117.8(8) . . ? C01D C017 O00P 119.2(12) . . ? C01L C017 O00P 120.9(12) . . ? C01L C017 C01D 119.9(12) . . ? C01G C020 C01S 124.3(10) . . ? C01G C020 C01Z 118.6(12) . . ? C01Z C020 C01S 117.0(11) . . ? C02B C021 C02K 123.0(11) . . ? C02B C021 C045 117.7(11) . . ? C045 C021 C02K 118.8(11) . . ? C04E C21 C96 106.0(18) . . ? C04E C21 C93 107(2) . . ? C04E C21 C91 112.7(18) . . ? C04E C21 C94 105.9(18) . . ? C95 C21 C04E 119(2) . . ? C95 C21 C96 96.7(15) . . ? C95 C21 C93 122(3) . . ? C93 C21 C96 104(2) . . ? C97 C21 C04E 124.0(18) . . ? C97 C21 C91 100.8(15) . . ? C97 C21 C94 101(2) . . ? C94 C21 C91 111(2) . . ? C01G C022 C02C 119.1(11) . . ? C01G C022 C047 125.6(10) . . ? C02C C022 C047 115.1(12) . . ? C01M C023 O011 118.4(12) . . ? C03F C023 O011 117.2(13) . . ? C03F C023 C01M 124.2(12) . . ? C03F C024 H024 119.9 . . ? C03K C024 C03F 120.2(14) . . ? C03K C024 H024 119.9 . . ? C01M C025 H025 117.7 . . ? C03K C025 C01M 124.6(13) . . ? C03K C025 H025 117.7 . . ? O00C C026 C01E 116.6(12) . . ? O00C C026 C03M 123.2(11) . . ? C01E C026 C03M 120.2(12) . . ? C9 C10 H10J 108.2 . . ? C9 C10 H10K 108.2 . . ? C02P C10 C9 116.3(10) . . ? C02P C10 H10J 108.2 . . ? C02P C10 H10K 108.2 . . ? H10J C10 H10K 107.4 . . ? C62 C27 C29 107.1(16) . . ? C62 C27 C63 106.5(19) . . ? C63 C27 C29 110.9(15) . . ? C65 C27 C29 109.3(18) . . ? C65 C27 C62 110.5(19) . . ? C65 C27 C63 112.4(19) . . ? C64 C27 C29 107(2) . . ? C25 C27 C29 120(3) . . ? C25 C27 C64 99.2(16) . . ? C25 C27 C28 101.6(18) . . ? C28 C27 C29 104(3) . . ? C28 C27 C64 126(3) . . ? C01L C028 H02F 109.3 . . ? C01L C028 H02G 109.3 . . ? C03C C028 C01L 111.5(10) . . ? C03C C028 H02F 109.3 . . ? C03C C028 H02G 109.3 . . ? H02F C028 H02G 108.0 . . ? O00G C029 C030 116.4(12) . . ? C04D C029 O00G 118.7(11) . . ? C04D C029 C030 124.3(12) . . ? C61 C29 C27 118.4(14) . . ? C30 C29 C61 118.4(13) . . ? C30 C29 C27 123.1(15) . . ? C29 C30 H30 118.9 . . ? C29 C30 C034 122.1(14) . . ? C034 C30 H30 118.9 . . ? C03I C030 C029 115.3(12) . . ? C03I C030 C047 124.7(13) . . ? C029 C030 C047 120.0(12) . . ? C45 C31 C32 111.8(15) . . ? C45 C31 C34 106.4(17) . . ? C45 C31 C37 100(2) . . ? C34 C31 C32 103(2) . . ? C36 C31 C45 110(2) . . ? C36 C31 C32 115(2) . . ? C36 C31 C34 110(2) . . ? C33 C31 C45 129(2) . . ? C33 C31 C37 99(4) . . ? C35 C31 C45 106(3) . . ? C35 C31 C33 119(4) . . ? C35 C31 C37 93(4) . . ? C02A C032 C03E 123.9(11) . . ? C02A C032 C043 117.6(11) . . ? C043 C032 C03E 118.4(11) . . ? C03I C033 C04Z 121.6(14) . . ? C04S C033 C03I 117.2(13) . . ? C04S C033 C04Z 121.1(14) . . ? C02T C034 C30 117.5(13) . . ? C02T C034 C036 124.4(11) . . ? C30 C034 C036 117.4(12) . . ? C01B C035 C03S 125.2(10) . . ? C01B C035 C04C 115.2(11) . . ? C04C C035 C03S 119.4(12) . . ? C01H C036 H03N 107.2 . . ? C01H C036 H03O 107.2 . . ? C034 C036 C01H 120.6(11) . . ? C034 C036 H03N 107.2 . . ? C034 C036 H03O 107.2 . . ? H03N C036 H03O 106.8 . . ? C02A C037 C02N 117.7(11) . . ? C02A C037 C03J 123.0(11) . . ? C02N C037 C03J 119.4(10) . . ? C02N C106 C72 119.0(11) . . ? C02N C106 C043 117.8(11) . . ? C043 C106 C72 123.2(11) . . ? C01Q C039 C02G 121.9(11) . . ? C01Q C039 H03P 106.9 . . ? C01Q C039 H03Q 106.9 . . ? C02G C039 H03P 106.9 . . ? C02G C039 H03Q 106.9 . . ? H03P C039 H03Q 106.7 . . ? O018 C39 C47 113.5(13) . . ? O018 C39 C40 121.8(12) . . ? C40 C39 C47 124.6(12) . . ? C44 C40 C02F 122.7(12) . . ? C44 C40 C39 117.9(12) . . ? C39 C40 C02F 119.3(11) . . ? C02Y C040 H04I 107.3 . . ? C02Y C040 H04K 107.3 . . ? C04D C040 C02Y 120.2(12) . . ? C04D C040 H04I 107.3 . . ? C04D C040 H04K 107.3 . . ? H04I C040 H04K 106.9 . . ? C03B C041 H041 118.6 . . ? C03Q C041 C03B 122.7(13) . . ? C03Q C041 H041 118.6 . . ? C01L C042 H042 119.1 . . ? C03P C042 C01L 121.8(14) . . ? C03P C042 H042 119.1 . . ? C032 C043 H043 119.2 . . ? C106 C043 C032 121.6(11) . . ? C106 C043 H043 119.2 . . ? C03O C044 H04M 108.3 . . ? C03O C044 H04N 109.7 . . ? C03O C044 H04O 110.5 . . ? H04M C044 H04N 109.4 . . ? H04M C044 H04O 109.4 . . ? H04N C044 H04O 109.5 . . ? C04E C045 C021 123.5(12) . . ? C04E C045 H045 118.3 . . ? C021 C045 H045 118.3 . . ? C022 C047 H04P 108.6 . . ? C022 C047 H04Q 108.6 . . ? C030 C047 C022 114.6(11) . . ? C030 C047 H04P 108.6 . . ? C030 C047 H04Q 108.6 . . ? H04P C047 H04Q 107.6 . . ? C03K C048 C99 101(3) . . ? C98 C048 C03K 111.8(14) . . ? C100 C048 C03K 109.8(15) . . ? C100 C048 C98 110.3(16) . . ? C100 C048 C90 112.3(17) . . ? C90 C048 C03K 108.0(16) . . ? C90 C048 C98 104.5(19) . . ? C101 C048 C03K 95(4) . . ? C101 C048 C99 140(5) . . ? C84 C048 C03K 123(3) . . ? C84 C048 C101 95(4) . . ? C84 C048 C99 106(4) . . ? C01D C049 H049 119.6 . . ? C03P C049 C01D 120.9(13) . . ? C03P C049 H049 119.6 . . ? C03O C050 H05J 108.5 . . ? C03O C050 H05K 110.1 . . ? C03O C050 H05L 109.7 . . ? H05J C050 H05K 109.5 . . ? H05J C050 H05L 109.5 . . ? H05K C050 H05L 109.5 . . ? C02G C051 C92 122.6(13) . . ? C02G C051 H051 118.7 . . ? C92 C051 H051 118.7 . . ? C86 C68 H68A 110.7 . . ? C86 C68 H68B 109.8 . . ? C86 C68 H68C 108.0 . . ? H68A C68 H68B 109.4 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? O012 C055 C05F 107.2(13) . . ? O012 C055 C06C 102.6(15) . . ? O012 C055 H055 106.6 . . ? C05F C055 H055 106.6 . . ? C06C C055 C05F 125.8(16) . . ? C06C C055 H055 106.6 . . ? C03O C056 H05M 111.0 . . ? C03O C056 H05N 110.2 . . ? C03O C056 H05O 107.2 . . ? H05M C056 H05N 109.5 . . ? H05M C056 H05O 109.5 . . ? H05N C056 H05O 109.4 . . ? C03Q C14 C11 102.9(15) . . ? C03Q C14 C105 112(2) . . ? C13 C14 C03Q 108.1(18) . . ? C13 C14 C104 114(2) . . ? C13 C14 C11 109(2) . . ? C104 C14 C03Q 112.1(18) . . ? C104 C14 C11 110(2) . . ? C103 C14 C03Q 102(2) . . ? C103 C14 C105 86(3) . . ? C12 C14 C03Q 121(2) . . ? C12 C14 C103 99(3) . . ? C12 C14 C105 123(3) . . ? C04K C059 H05P 109.5 . . ? C04K C059 H05Q 109.8 . . ? C04K C059 H05R 109.0 . . ? H05P C059 H05Q 109.5 . . ? H05P C059 H05R 109.5 . . ? H05Q C059 H05R 109.5 . . ? C048 C90 H90A 109.5 . . ? C048 C90 H90B 109.4 . . ? C048 C90 H90C 109.5 . . ? H90A C90 H90B 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? C51 C38 H38A 108.1 . . ? C51 C38 H38B 106.7 . . ? C51 C38 H38C 113.6 . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.4 . . ? H38B C38 H38C 109.5 . . ? C20 C102 H10L 107.4 . . ? C20 C102 H10M 110.7 . . ? C20 C102 H10N 110.4 . . ? H10L C102 H10M 109.4 . . ? H10L C102 H10N 109.4 . . ? H10M C102 H10N 109.4 . . ? C86 C77 H77A 113.4 . . ? C86 C77 H77B 108.1 . . ? C86 C77 H77C 106.9 . . ? H77A C77 H77B 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.4 . . ? C03H C85 H85A 109.1 . . ? C03H C85 H85B 109.0 . . ? C03H C85 H85C 110.3 . . ? H85A C85 H85B 109.4 . . ? H85A C85 H85C 109.4 . . ? H85B C85 H85C 109.5 . . ? C48 C55 H55A 104.7 . . ? C48 C55 H55B 116.5 . . ? C48 C55 H55C 107.0 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.4 . . ? H55B C55 H55C 109.4 . . ? C48 C57 H57A 107.5 . . ? C48 C57 H57B 110.3 . . ? C48 C57 H57C 110.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C48 C59 H59A 106.4 . . ? C48 C59 H59B 117.5 . . ? C48 C59 H59C 104.2 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.4 . . ? H59B C59 H59C 109.4 . . ? C27 C62 H62A 103.4 . . ? C27 C62 H62B 115.8 . . ? C27 C62 H62C 109.0 . . ? H62A C62 H62B 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C27 C63 H63A 111.6 . . ? C27 C63 H63B 108.1 . . ? C27 C63 H63C 108.6 . . ? H63A C63 H63B 109.4 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C27 C65 H65A 107.2 . . ? C27 C65 H65B 111.7 . . ? C27 C65 H65C 109.6 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.4 . . ? H65B C65 H65C 109.5 . . ? C31 C32 H32A 95.7 . . ? C31 C32 H32B 122.8 . . ? C31 C32 H32C 108.8 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.4 . . ? C31 C34 H34A 109.6 . . ? C31 C34 H34B 109.4 . . ? C31 C34 H34C 109.4 . . ? H34A C34 H34B 109.4 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C31 C36 H36A 112.9 . . ? C31 C36 H36B 106.2 . . ? C31 C36 H36C 109.1 . . ? H36A C36 H36B 109.6 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C48 C56 H56A 104.0 . . ? C48 C56 H56B 116.6 . . ? C48 C56 H56C 107.6 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C48 C58 H58A 114.7 . . ? C48 C58 H58B 107.3 . . ? C48 C58 H58C 106.3 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C48 C60 H60A 106.0 . . ? C48 C60 H60B 105.0 . . ? C48 C60 H60C 117.1 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.4 . . ? H60B C60 H60C 109.4 . . ? C27 C64 H64A 106.3 . . ? C27 C64 H64B 109.9 . . ? C27 C64 H64C 112.2 . . ? H64A C64 H64B 109.4 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.4 . . ? C21 C95 H95A 112.1 . . ? C21 C95 H95B 109.1 . . ? C21 C95 H95C 107.2 . . ? H95A C95 H95B 109.4 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C21 C96 H96A 111.1 . . ? C21 C96 H96B 106.4 . . ? C21 C96 H96C 110.9 . . ? H96A C96 H96B 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.4 . . ? C21 C93 H93A 111.9 . . ? C21 C93 H93B 111.0 . . ? C21 C93 H93C 105.3 . . ? H93A C93 H93B 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C27 C25 H25A 100.3 . . ? C27 C25 H25B 116.9 . . ? C27 C25 H25C 107.6 . . ? H25A C25 H25B 109.4 . . ? H25A C25 H25C 112.2 . . ? H25B C25 H25C 110.1 . . ? C27 C28 H28A 80.1 . . ? C27 C28 H28B 123.7 . . ? C27 C28 H28C 119.1 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C31 C33 H33A 108.2 . . ? C31 C33 H33B 111.9 . . ? C31 C33 H33C 108.2 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.4 . . ? C31 C35 H35A 106.3 . . ? C31 C35 H35B 106.2 . . ? C31 C35 H35C 115.7 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C31 C37 H37A 98.4 . . ? C31 C37 H37B 123.9 . . ? C31 C37 H37C 105.2 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C86 C73 H73A 105.4 . . ? C86 C73 H73B 112.3 . . ? C86 C73 H73C 110.7 . . ? H73A C73 H73B 109.4 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C51 C49 H49A 114.0 . . ? C51 C49 H49B 109.5 . . ? C51 C49 H49C 104.9 . . ? H49A C49 H49B 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C51 C53 H53A 124.4 . . ? C51 C53 H53B 90.9 . . ? C51 C53 H53C 111.1 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.4 . . ? H53B C53 H53C 109.5 . . ? C51 C54 H54A 107.1 . . ? C51 C54 H54B 110.2 . . ? C51 C54 H54C 111.0 . . ? H54A C54 H54B 109.4 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C66 O2 Ti07 175.3(18) . . ? H80A C80 H80B 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.4 . . ? C79 C80 H80A 101.1 . . ? C79 C80 H80B 113.2 . . ? C79 C80 H80C 113.8 . . ? C80 C79 H79 105.3 . . ? C80 C79 C78 132(3) . . ? C78 C79 H79 105.3 . . ? O1 C79 C80 106(2) . . ? O1 C79 H79 105.3 . . ? O1 C79 C78 101(2) . . ? C79 C78 H78A 108.8 . . ? C79 C78 H78B 107.7 . . ? C79 C78 H78C 111.8 . . ? H78A C78 H78B 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C79 O1 Ti08 156.8(17) . . ? C04Z C41 H41A 108.1 . . ? C04Z C41 H41B 103.4 . . ? C04Z C41 H41C 116.7 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.4 . . ? C04Z C70 H70A 105.3 . . ? C04Z C70 H70B 110.2 . . ? C04Z C70 H70C 112.8 . . ? H70A C70 H70B 109.4 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C04Z C74 H74A 110.3 . . ? C04Z C74 H74B 113.0 . . ? C04Z C74 H74C 104.9 . . ? H74A C74 H74B 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C86 C88 H88A 108.2 . . ? C86 C88 H88B 111.0 . . ? C86 C88 H88C 109.2 . . ? H88A C88 H88B 109.4 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.4 . . ? C86 C67 H67A 106.8 . . ? C86 C67 H67B 115.2 . . ? C86 C67 H67C 106.3 . . ? H67A C67 H67B 109.4 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C86 C87 H87A 106.3 . . ? C86 C87 H87B 106.2 . . ? C86 C87 H87C 115.7 . . ? H87A C87 H87B 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? H81A C81 H81B 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C66 C81 H81A 107.9 . . ? C66 C81 H81B 103.3 . . ? C66 C81 H81C 116.8 . . ? H82A C82 H82B 109.5 . . ? H82A C82 H82C 109.4 . . ? H82B C82 H82C 109.5 . . ? C66 C82 H82A 108.6 . . ? C66 C82 H82B 110.2 . . ? C66 C82 H82C 109.6 . . ? O2 C66 H66 90.1 . . ? C81 C66 O2 108(2) . . ? C81 C66 H66 90.1 . . ? C82 C66 O2 117(2) . . ? C82 C66 C81 135(2) . . ? C82 C66 H66 90.1 . . ? C20 C26 H26A 112.0 . . ? C20 C26 H26B 108.7 . . ? C20 C26 H26C 107.7 . . ? H26A C26 H26B 109.4 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C20 C24 H24A 111.0 . . ? C20 C24 H24B 108.4 . . ? C20 C24 H24C 109.0 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.4 . . ? C20 C19 H19A 107.7 . . ? C20 C19 H19B 108.3 . . ? C20 C19 H19C 112.4 . . ? H19A C19 H19B 109.4 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C14 C103 H10O 111.1 . . ? C14 C103 H10P 109.6 . . ? C14 C103 H10Q 107.7 . . ? H10O C103 H10P 109.5 . . ? H10O C103 H10Q 109.5 . . ? H10P C103 H10Q 109.5 . . ? C14 C12 H12A 112.5 . . ? C14 C12 H12B 112.5 . . ? C14 C12 H12C 103.3 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C105 H10R 113.5 . . ? C14 C105 H10S 102.7 . . ? C14 C105 H10T 111.9 . . ? H10R C105 H10S 109.5 . . ? H10R C105 H10T 109.5 . . ? H10S C105 H10T 109.5 . . ? C21 C97 H97A 84.5 . . ? C21 C97 H97B 128.8 . . ? C21 C97 H97C 111.4 . . ? H97A C97 H97B 109.5 . . ? H97A C97 H97C 109.4 . . ? H97B C97 H97C 109.4 . . ? C21 C91 H91A 132.6 . . ? C21 C91 H91B 91.7 . . ? C21 C91 H91C 101.8 . . ? H91A C91 H91B 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C21 C94 H94A 109.4 . . ? C21 C94 H94B 109.4 . . ? C21 C94 H94C 109.6 . . ? H94A C94 H94B 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C048 C101 H10U 109.6 . . ? C048 C101 H10V 108.8 . . ? C048 C101 H10W 110.0 . . ? H10U C101 H10V 109.5 . . ? H10U C101 H10W 109.4 . . ? H10V C101 H10W 109.5 . . ? C048 C99 H99A 109.1 . . ? C048 C99 H99B 110.9 . . ? C048 C99 H99C 108.5 . . ? H99A C99 H99B 109.5 . . ? H99A C99 H99C 109.5 . . ? H99B C99 H99C 109.5 . . ? C048 C84 H84A 108.4 . . ? C048 C84 H84B 110.6 . . ? C048 C84 H84C 109.3 . . ? H84A C84 H84B 109.5 . . ? H84A C84 H84C 109.4 . . ? H84B C84 H84C 109.5 . . ? C72 C5 H5A 109.4 . . ? C72 C5 H5B 109.7 . . ? C72 C5 H5C 109.4 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C72 C111 H11D 107.6 . . ? C72 C111 H11E 111.1 . . ? C72 C111 H11F 109.8 . . ? H11D C111 H11E 109.5 . . ? H11D C111 H11F 109.5 . . ? H11E C111 H11F 109.5 . . ? C72 C3 H3A 109.6 . . ? C72 C3 H3B 109.3 . . ? C72 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti01 Ti07 O018 C39 -7(4) . . . . ? Ti01 Ti07 O031 C42 57.2(11) . . . . ? Ti01 O00C C026 C01E -113.7(10) . . . . ? Ti01 O00C C026 C03M 67.5(14) . . . . ? Ti01 O00F C02L O00S 175.7(7) . . . . ? Ti01 O00F C02L C02V -3.4(11) . . . . ? Ti01 O00M C02V O00E -177.8(8) . . . . ? Ti01 O00M C02V C02L 1.1(11) . . . . ? Ti01 O00R C02B C01J -116.6(11) . . . . ? Ti01 O00R C02B C021 68.3(15) . . . . ? Ti01 O011 C023 C01M 75.1(14) . . . . ? Ti01 O011 C023 C03F -99.3(14) . . . . ? Ti02 Ti08 O015 C02A 109.0(14) . . . . ? Ti02 O00H C016 O00H 177.1(5) . . . 2_655 ? Ti02 O00H C016 C01U -3.0(5) . . . . ? Ti02 O00P C017 C01D -104.3(11) . . . . ? Ti02 O00P C017 C01L 75.0(13) . . . . ? Ti02 O00Q C02T C03C -102.4(14) . . . . ? Ti02 O00Q C02T C034 75.6(15) . . . . ? Ti02 O00W C01U O00W -177.2(5) . . . 2_655 ? Ti02 O00W C01U C016 2.8(5) . . . . ? Ti02 O00X C02E C01H 60.1(17) . . . . ? Ti02 O00X C02E C01K -122.8(11) . . . . ? Ti03 Ti06 O00Z C02R 119.1(11) . . . . ? Ti03 Ti06 O012 C055 34(2) . . . . ? Ti03 O00I C01F O00I -179.1(5) 2_655 . . 2_655 ? Ti03 O00I C01F C02S 0.9(5) 2_655 . . . ? Ti03 O00J C01B C03B -100.1(12) . . . . ? Ti03 O00J C01B C035 77.6(12) . . . . ? Ti03 O00K C02S O00K -179.6(5) . . . 2_655 ? Ti03 O00K C02S C01F 0.4(5) . . . . ? Ti03 O00U C01W C02G 63.7(16) . . . . ? Ti03 O00U C01W C02P -123.3(11) . . . . ? Ti03 O00V C01P C01Q 76.8(14) . . . . ? Ti03 O00V C01P C01R -103.2(13) . . . . ? Ti04 Ti05 O00A Ti03 -166.6(7) . . . . ? Ti04 Ti05 O00A Ti06 -11.2(3) . . . . ? Ti04 Ti05 O00T C01V -36(3) . . . . ? Ti04 O00B C01G C020 -113.3(10) . . . . ? Ti04 O00B C01G C022 66.5(14) . . . . ? Ti04 O00E C02V O00M -179.3(8) . . . . ? Ti04 O00E C02V C02L 1.8(11) . . . . ? Ti04 O00G C029 C04D 75.8(15) . . . . ? Ti04 O00G C029 C030 -96.3(14) . . . . ? Ti04 O00O C01Y C02D -113.6(11) . . . . ? Ti04 O00O C01Y C02Y 72.7(15) . . . . ? Ti04 O00S C02L O00F 176.9(8) . . . . ? Ti04 O00S C02L C02V -4.0(10) . . . . ? Ti05 Ti04 O00G C029 123.3(11) . . . . ? Ti05 Ti04 O00L Ti06 148.4(9) . . . . ? Ti05 Ti04 O00O C01Y 92.7(10) . . . . ? Ti05 Ti06 O00Z C02R -165.3(11) . . . . ? Ti05 Ti06 O012 C055 -80(2) . . . . ? Ti05 O00B C01G C020 73.7(12) . . . . ? Ti05 O00B C01G C022 -106.4(11) . . . . ? Ti05 O00T C01V C8 47(3) . . . . ? Ti05 O00T C01V C9 -132(2) . . . . ? Ti05 O010 C03U O00Y -6(2) . . . . ? Ti05 O010 C03U C1 177.1(9) . . . . ? Ti06 Ti03 O00A Ti05 154.5(10) . . . . ? Ti06 Ti03 O00U C01W 88.1(11) . . . . ? Ti06 Ti03 O00V C01P 125.4(12) . . . . ? Ti06 Ti05 O00A Ti03 -155.4(10) . . . . ? Ti06 Ti05 O00T C01V 120(2) . . . . ? Ti06 O00J C01B C03B 80.6(12) . . . . ? Ti06 O00J C01B C035 -101.7(11) . . . . ? Ti06 O00Y C03U O010 22(2) . . . . ? Ti06 O00Y C03U C1 -161.8(9) . . . . ? Ti06 O00Z C02R C02I 99.2(14) . . . . ? Ti06 O00Z C02R C03N -86.3(15) . . . . ? Ti06 O012 C055 C05F -125.3(19) . . . . ? Ti06 O012 C055 C06C 101(2) . . . . ? Ti07 Ti01 O00D Ti08 150.6(10) . . . . ? Ti07 Ti01 O00R C02B 96.8(10) . . . . ? Ti07 Ti01 O011 C023 121.6(11) . . . . ? Ti07 Ti08 O015 C02A -169.1(12) . . . . ? Ti07 O00C C026 C01E 74.6(12) . . . . ? Ti07 O00C C026 C03M -104.3(11) . . . . ? Ti07 O018 C39 C47 -156(3) . . . . ? Ti07 O018 C39 C40 27(4) . . . . ? Ti07 O031 C42 O3 11(2) . . . . ? Ti07 O031 C42 C43 168.8(10) . . . . ? Ti07 C42 C43 Cl1 164.5(13) . . . . ? Ti08 Ti02 O00N Ti07 151.6(10) . . . . ? Ti08 Ti02 O00Q C02T 122.7(11) . . . . ? Ti08 Ti02 O00X C02E 95.6(11) . . . . ? Ti08 Ti07 O018 C39 122(3) . . . . ? Ti08 Ti07 O031 C42 -14.3(11) . . . . ? Ti08 O00P C017 C01D 81.3(12) . . . . ? Ti08 O00P C017 C01L -99.4(11) . . . . ? Ti08 O3 C42 Ti07 11.8(11) . . . . ? Ti08 O3 C42 O031 5(2) . . . . ? Ti08 O3 C42 C43 -152.4(11) . . . . ? Ti08 O015 C02A C032 109.0(14) . . . . ? Ti08 O015 C02A C037 -83.9(17) . . . . ? O00A Ti03 O00U C01W 86.4(11) . . . . ? O00A Ti03 O00V C01P 163.9(12) . . . . ? O00A Ti05 O00T C01V 126(2) . . . . ? O00A Ti06 O00Z C02R 154.3(11) . . . . ? O00A Ti06 O012 C055 -15(3) . . . . ? O00B Ti04 O00G C029 86.4(12) . . . . ? O00B Ti04 O00L Ti05 -11.8(3) . . . . ? O00B Ti04 O00L Ti06 136.6(8) . . . . ? O00B Ti05 O00A Ti03 -137.1(7) . . . . ? O00B Ti05 O00A Ti06 18.3(7) . . . . ? O00B Ti05 O00T C01V -61(2) . . . . ? O00B C01G C020 C01S -0.7(16) . . . . ? O00B C01G C020 C01Z 176.8(10) . . . . ? O00B C01G C022 C02C -174.7(10) . . . . ? O00B C01G C022 C047 2.0(18) . . . . ? O00C Ti01 O00D Ti07 -9.6(3) . . . . ? O00C Ti01 O00D Ti08 141.0(8) . . . . ? O00C Ti01 O011 C023 85.6(11) . . . . ? O00C Ti07 O018 C39 -37(4) . . . . ? O00C Ti07 O031 C42 95.9(11) . . . . ? O00D Ti01 O00R C02B 82.5(10) . . . . ? O00D Ti01 O011 C023 161.1(11) . . . . ? O00D Ti07 O018 C39 37(4) . . . . ? O00D Ti07 O031 C42 21.5(12) . . . . ? O00D Ti08 O015 C02A -132.9(14) . . . . ? O00E Ti04 O00G C029 4.1(12) . . . . ? O00E Ti04 O00L Ti05 16.7(9) . . . . ? O00E Ti04 O00L Ti06 165.2(6) . . . . ? O00E Ti04 O00O C01Y -118.4(10) . . . . ? O00F Ti01 O00D Ti07 78.6(4) . . . . ? O00F Ti01 O00D Ti08 -130.8(8) . . . . ? O00F Ti01 O00R C02B 171.9(10) . . . . ? O00F Ti01 O011 C023 -4.5(19) . . . . ? O00F C02L C02V O00E -179.4(9) . . . . ? O00F C02L C02V O00M 1.6(13) . . . . ? O00G Ti04 O00L Ti05 -101.2(4) . . . . ? O00G Ti04 O00L Ti06 47.2(8) . . . . ? O00G Ti04 O00O C01Y -29.0(10) . . . . ? O00G C029 C030 C03I -179.8(11) . . . . ? O00G C029 C030 C047 -1.3(17) . . . . ? O00H Ti02 O00N Ti07 -173.9(6) . . . . ? O00H Ti02 O00N Ti08 34.6(9) . . . . ? O00H Ti02 O00Q C02T 2.6(11) . . . . ? O00H Ti02 O00X C02E -106.6(11) . . . . ? O00I Ti03 O00A Ti05 -166.8(6) 2_655 . . . ? O00I Ti03 O00A Ti06 38.7(9) 2_655 . . . ? O00I Ti03 O00U C01W -109.6(11) 2_655 . . . ? O00I Ti03 O00V C01P 4.8(12) 2_655 . . . ? O00I C01F C02S O00K 179.1(5) 2_655 . . 2_655 ? O00I C01F C02S O00K 179.1(5) . . . . ? O00I C01F C02S O00K -0.9(5) . . . 2_655 ? O00I C01F C02S O00K -0.9(5) 2_655 . . . ? O00J Ti03 O00A Ti05 153.3(9) . . . . ? O00J Ti03 O00A Ti06 -1.2(3) . . . . ? O00J Ti03 O00V C01P 90.5(12) . . . . ? O00J Ti06 O00Z C02R 79.4(12) . . . . ? O00J Ti06 O012 C055 53(2) . . . . ? O00J C01B C03B C03Y -1.3(18) . . . . ? O00J C01B C03B C041 -178.4(11) . . . . ? O00J C01B C035 C03S 5.0(18) . . . . ? O00J C01B C035 C04C -179.8(10) . . . . ? O00K Ti03 O00A Ti05 -115.4(8) . . . . ? O00K Ti03 O00A Ti06 90.1(3) . . . . ? O00K Ti03 O00U C01W 172.8(11) . . . . ? O00K Ti03 O00V C01P 10(2) . . . . ? O00L Ti04 O00G C029 162.4(11) . . . . ? O00L Ti04 O00O C01Y 75.6(10) . . . . ? O00L Ti05 O00A Ti03 -168.3(8) . . . . ? O00L Ti05 O00A Ti06 -12.9(3) . . . . ? O00L Ti05 O00T C01V 4(3) . . . . ? O00L Ti06 O00Z C02R -128.0(12) . . . . ? O00L Ti06 O012 C055 -115(2) . . . . ? O00M Ti01 O00D Ti07 20.5(9) . . . . ? O00M Ti01 O00D Ti08 171.1(6) . . . . ? O00M Ti01 O00R C02B -111.8(10) . . . . ? O00M Ti01 O011 C023 2.9(11) . . . . ? O00N Ti02 O00Q C02T 160.7(11) . . . . ? O00N Ti02 O00X C02E 90.0(11) . . . . ? O00N Ti07 O018 C39 140(3) . . . . ? O00N Ti07 O031 C42 -56.0(11) . . . . ? O00N Ti08 O015 C02A 145.0(14) . . . . ? O00O Ti04 O00G C029 -92.1(12) . . . . ? O00O Ti04 O00L Ti05 161.9(3) . . . . ? O00O Ti04 O00L Ti06 -49.7(8) . . . . ? O00O C01Y C02D C03R -2.5(17) . . . . ? O00O C01Y C02D C04W 177.1(12) . . . . ? O00O C01Y C02Y C107 -179.6(12) . . . . ? O00O C01Y C02Y C040 7(2) . . . . ? O00P Ti02 O00N Ti07 149.0(8) . . . . ? O00P Ti02 O00N Ti08 -2.6(3) . . . . ? O00P Ti02 O00Q C02T 87.1(11) . . . . ? O00P Ti08 O015 C02A 71.4(14) . . . . ? O00Q Ti02 O00N Ti07 64.3(8) . . . . ? O00Q Ti02 O00N Ti08 -87.3(4) . . . . ? O00Q Ti02 O00X C02E -17.4(11) . . . . ? O00Q C02T C03C C61 -177.5(11) . . . . ? O00Q C02T C03C C028 6.5(19) . . . . ? O00Q C02T C034 C30 177.5(12) . . . . ? O00Q C02T C034 C036 -12(2) . . . . ? O00R Ti01 O00D Ti07 165.0(3) . . . . ? O00R Ti01 O00D Ti08 -44.4(9) . . . . ? O00R Ti01 O011 C023 -93.5(12) . . . . ? O00R C02B C021 C02K 9.1(18) . . . . ? O00R C02B C021 C045 -179.1(11) . . . . ? O00S Ti04 O00G C029 -4(2) . . . . ? O00S Ti04 O00L Ti05 75.6(3) . . . . ? O00S Ti04 O00L Ti06 -136.0(7) . . . . ? O00S Ti04 O00O C01Y 165.0(10) . . . . ? O00S C02L C02V O00E 1.4(13) . . . . ? O00S C02L C02V O00M -177.6(8) . . . . ? O00T Ti05 O00A Ti03 28.2(9) . . . . ? O00T Ti05 O00A Ti06 -176.4(4) . . . . ? O00T C01V C9 C108 -175.0(10) . . . . ? O00T C01V C9 C10 9.3(16) . . . . ? O00U Ti03 O00A Ti05 -27.3(9) . . . . ? O00U Ti03 O00A Ti06 178.2(3) . . . . ? O00U Ti03 O00V C01P -91.4(12) . . . . ? O00U C01W C02G C039 6.5(19) . . . . ? O00U C01W C02G C051 -178.6(13) . . . . ? O00U C01W C02P C04G -179.9(11) . . . . ? O00U C01W C02P C10 -6.9(17) . . . . ? O00V Ti03 O00A Ti05 70.9(9) . . . . ? O00V Ti03 O00A Ti06 -83.6(4) . . . . ? O00V Ti03 O00U C01W -21.6(11) . . . . ? O00V C01P C01Q C02O 176.7(10) . . . . ? O00V C01P C01Q C039 -14.6(16) . . . . ? O00V C01P C01R C02U -177.2(10) . . . . ? O00V C01P C01R C03S 5.7(16) . . . . ? O00W Ti02 O00N Ti07 -120.7(8) . . . . ? O00W Ti02 O00N Ti08 87.7(4) . . . . ? O00W Ti02 O00Q C02T 1.4(19) . . . . ? O00W Ti02 O00X C02E 176.8(11) . . . . ? O00W C01U C016 O00H 0.1(5) 2_655 . . 2_655 ? O00W C01U C016 O00H -179.9(5) 2_655 . . . ? O00W C01U C016 O00H -179.9(5) . . . 2_655 ? O00W C01U C016 O00H 0.1(5) . . . . ? O00X Ti02 O00N Ti07 -34.2(9) . . . . ? O00X Ti02 O00N Ti08 174.2(4) . . . . ? O00X Ti02 O00Q C02T -93.1(11) . . . . ? O00Y Ti06 O012 C055 -33(2) . . . . ? O00Y C03U C1 Cl3 -30.0(17) . . . . ? O00Y C03U C1 Cl2 166.4(16) . . . . ? O00Z Ti06 O012 C055 148(2) . . . . ? O00Z C02R C03N C03X -176.2(12) . . . . ? O00Z C02R C03N C03Y 3.5(18) . . . . ? O3 Ti08 O015 C02A -32(2) . . . . ? O3 C42 C43 Cl1 -46.0(19) . . . . ? O03W Ti07 O018 C39 60(4) . . . . ? O010 Ti05 O00A Ti03 -65.5(8) . . . . ? O010 Ti05 O00A Ti06 89.9(4) . . . . ? O010 Ti05 O00T C01V -148(2) . . . . ? O010 C03U C1 Cl3 146.9(11) . . . . ? O010 C03U C1 Cl2 -17(2) . . . . ? O011 Ti01 O00D Ti07 -97.6(4) . . . . ? O011 Ti01 O00D Ti08 53.1(8) . . . . ? O011 Ti01 O00R C02B -23.8(10) . . . . ? O012 Ti06 O00Z C02R -18.5(12) . . . . ? O014 Ti05 O00A Ti03 108.0(8) . . . . ? O014 Ti05 O00A Ti06 -96.6(3) . . . . ? O014 Ti05 O00T C01V 39(2) . . . . ? O015 C02A C032 C03E -3.6(18) . . . . ? O015 C02A C032 C043 174.0(11) . . . . ? O015 C02A C037 C02N -172.7(11) . . . . ? O015 C02A C037 C03J 7.4(18) . . . . ? O018 Ti07 O031 C42 -166.3(11) . . . . ? O018 C39 C40 C02F -12(2) . . . . ? O018 C39 C40 C44 170.9(13) . . . . ? O031 Ti07 O018 C39 -126(4) . . . . ? O031 C42 C43 Cl1 151.8(13) . . . . ? C42 Ti07 O018 C39 -133(4) . . . . ? C8 C01S C020 C01G -102.9(12) . . . . ? C8 C01S C020 C01Z 79.5(12) . . . . ? C8 C01V C9 C108 6.3(17) . . . . ? C8 C01V C9 C10 -169.3(10) . . . . ? C01B C03B C03Y C03N -96.3(14) . . . . ? C01B C03B C041 C03Q -5(2) . . . . ? C110 C108 C9 C01V -1.9(18) . . . . ? C110 C108 C9 C10 173.5(11) . . . . ? C01D C03J C037 C02A 84.4(14) . . . . ? C01D C03J C037 C02N -95.5(13) . . . . ? C01E C02F C40 C44 -100.9(14) . . . . ? C01E C02F C40 C39 82.3(15) . . . . ? C01E C02M C04H C04J 4(2) . . . . ? C01E C02M C04H C86 169.1(13) . . . . ? C01G C022 C047 C030 -95.5(14) . . . . ? C01I C01K C02E O00X -5.2(16) . . . . ? C01I C01K C02E C01H 172.1(11) . . . . ? C01I C01K C02W C01O -172.1(11) . . . . ? C01I C47 C39 O018 14(2) . . . . ? C01I C47 C39 C40 -169.1(13) . . . . ? C01J C02B C021 C02K -165.6(12) . . . . ? C01J C02B C021 C045 6(2) . . . . ? C01J C02X C04E C21 173.4(15) . . . . ? C01J C02X C04E C045 -1(2) . . . . ? C01J C03E C032 C02A -95.0(14) . . . . ? C01J C03E C032 C043 87.3(13) . . . . ? C01K C01I C47 C46 87.4(16) . . . . ? C01K C01I C47 C39 -96.3(15) . . . . ? C01M C02K C021 C02B -98.7(15) . . . . ? C01M C02K C021 C045 89.6(14) . . . . ? C7 C8 C01S C020 -108.2(11) . . . . ? C7 C8 C01V O00T 175.0(10) . . . . ? C7 C8 C01V C9 -6.3(16) . . . . ? C7 C110 C108 C9 -2.4(18) . . . . ? C7 C110 C03H C71 129.6(14) . . . . ? C7 C110 C03H C109 7.2(18) . . . . ? C7 C110 C03H C85 -112.5(14) . . . . ? C01P C01Q C02O C02Q 1.7(18) . . . . ? C01P C01Q C039 C02G 64.8(16) . . . . ? C01P C01R C02U C02Q -0.6(19) . . . . ? C01P C01R C03S C035 82.7(14) . . . . ? C01Q C01P C01R C02U 2.8(18) . . . . ? C01Q C01P C01R C03S -174.4(11) . . . . ? C01Q C02O C02Q C02U 0.1(19) . . . . ? C01Q C02O C02Q C51 -179.8(13) . . . . ? C01R C01P C01Q C02O -3.2(18) . . . . ? C01R C01P C01Q C039 165.5(11) . . . . ? C01R C03S C035 C01B -99.1(14) . . . . ? C01R C03S C035 C04C 85.9(14) . . . . ? C01S C8 C7 C110 -171.9(10) . . . . ? C01S C8 C01V O00T -11.5(16) . . . . ? C01S C8 C01V C9 167.1(10) . . . . ? C01T C01H C02E O00X 179.0(11) . . . . ? C01T C01H C02E C01K 1.9(18) . . . . ? C01T C01H C036 C034 97.2(14) . . . . ? C01T C01O C02W C01K -1.6(18) . . . . ? C01T C01O C04K C04P 179.2(12) . . . . ? C01T C01O C04K C04Y -56.6(16) . . . . ? C01T C01O C04K C059 62.8(16) . . . . ? C01V C8 C7 C110 1.7(16) . . . . ? C01V C8 C01S C020 78.4(13) . . . . ? C01V C9 C10 C02P -87.6(13) . . . . ? C01W C02G C039 C01Q -96.4(15) . . . . ? C01W C02G C051 C92 -7(2) . . . . ? C01W C02P C04G C92 3(2) . . . . ? C01W C02P C10 C9 142.9(12) . . . . ? C108 C110 C7 C8 2.5(16) . . . . ? C108 C110 C03H C71 -50.9(17) . . . . ? C108 C110 C03H C109 -173.3(13) . . . . ? C108 C110 C03H C85 67.0(16) . . . . ? C108 C9 C10 C02P 97.1(14) . . . . ? C01Y C02D C03R C02I 143.8(12) . . . . ? C01Y C02D C04W C89 3(2) . . . . ? C01Y C02Y C107 C89 2(2) . . . . ? C01Y C02Y C040 C04D -96.4(17) . . . . ? C01Z C02Z C03O C044 -125.5(15) . . . . ? C01Z C02Z C03O C050 -3(2) . . . . ? C01Z C02Z C03O C056 112.2(15) . . . . ? C02A C032 C043 C106 -3.7(18) . . . . ? C02B C01J C02X C04E 4(2) . . . . ? C02B C01J C03E C032 141.3(12) . . . . ? C02B C021 C045 C04E -2(2) . . . . ? C02C C02Z C03O C044 55.8(18) . . . . ? C02C C02Z C03O C050 178.3(13) . . . . ? C02C C02Z C03O C056 -66.5(16) . . . . ? C02C C022 C047 C030 81.3(14) . . . . ? C02D C01Y C02Y C107 7(2) . . . . ? C02D C01Y C02Y C040 -166.0(13) . . . . ? C02E C01H C01T C01O -1.1(19) . . . . ? C02E C01H C036 C034 -92.8(15) . . . . ? C02E C01K C02W C01O 2.4(17) . . . . ? C02F C01E C02M C04H 175.4(12) . . . . ? C02F C01E C026 O00C 3.9(15) . . . . ? C02F C01E C026 C03M -177.3(10) . . . . ? C02G C01W C02P C04G -7(2) . . . . ? C02G C01W C02P C10 166.2(12) . . . . ? C02I C02R C03N C03X -1.6(19) . . . . ? C02I C02R C03N C03Y 178.1(12) . . . . ? C02K C01M C023 O011 -7.1(17) . . . . ? C02K C01M C023 C03F 166.8(12) . . . . ? C02K C01M C025 C03K -169.7(13) . . . . ? C02K C021 C045 C04E 170.1(14) . . . . ? C02M C01E C02F C40 77.8(14) . . . . ? C02M C01E C026 O00C 179.1(10) . . . . ? C02M C01E C026 C03M -2.1(16) . . . . ? C02M C04H C04J C03M -5(2) . . . . ? C02M C04H C86 C68 52(2) . . . . ? C02M C04H C86 C77 -171(2) . . . . ? C02M C04H C86 C73 -62(2) . . . . ? C02M C04H C86 C88 -132(4) . . . . ? C02M C04H C86 C67 27(2) . . . . ? C02M C04H C86 C87 120.5(19) . . . . ? C02N C106 C043 C032 -1.4(18) . . . . ? C02O C01Q C039 C02G -127.1(12) . . . . ? C02O C02Q C02U C01R -1(2) . . . . ? C02O C02Q C51 C52 -179.9(19) . . . . ? C02O C02Q C51 C50 74(2) . . . . ? C02O C02Q C51 C38 -41(2) . . . . ? C02O C02Q C51 C49 -12(3) . . . . ? C02O C02Q C51 C53 120(2) . . . . ? C02O C02Q C51 C54 -120(2) . . . . ? C02P C01W C02G C039 -166.2(12) . . . . ? C02P C01W C02G C051 9(2) . . . . ? C02P C04G C92 C15 175.4(17) . . . . ? C02P C04G C92 C051 -2(2) . . . . ? C02R C02I C03R C02D -100.5(13) . . . . ? C02R C02I C04L C03G 0(2) . . . . ? C02R C03N C03X C03G 0(2) . . . . ? C02R C03N C03Y C03B 90.3(14) . . . . ? C02T C03C C61 C29 0(2) . . . . ? C02T C03C C028 C01L 82.3(16) . . . . ? C02T C034 C036 C01H 58.3(18) . . . . ? C02U C01R C03S C035 -94.2(14) . . . . ? C02U C02Q C51 C52 0(3) . . . . ? C02U C02Q C51 C50 -106.3(18) . . . . ? C02U C02Q C51 C38 139(2) . . . . ? C02U C02Q C51 C49 168(3) . . . . ? C02U C02Q C51 C53 -60(3) . . . . ? C02U C02Q C51 C54 60(2) . . . . ? C02W C01K C02E O00X -179.7(10) . . . . ? C02W C01K C02E C01H -2.5(17) . . . . ? C02W C01O C01T C01H 0.9(19) . . . . ? C02W C01O C04K C04P 1.7(17) . . . . ? C02W C01O C04K C04Y 125.9(14) . . . . ? C02W C01O C04K C059 -114.7(14) . . . . ? C02X C01J C02B O00R 177.9(11) . . . . ? C02X C01J C02B C021 -7.2(19) . . . . ? C02X C01J C03E C032 -43.2(17) . . . . ? C02X C04E C21 C95 -43(3) . . . . ? C02X C04E C21 C96 64(2) . . . . ? C02X C04E C21 C93 175(2) . . . . ? C02X C04E C21 C97 25(3) . . . . ? C02X C04E C21 C91 147.0(19) . . . . ? C02X C04E C21 C94 -91(3) . . . . ? C02X C04E C045 C021 0(2) . . . . ? C02Y C01Y C02D C03R 171.0(12) . . . . ? C02Y C01Y C02D C04W -9(2) . . . . ? C02Z C01Z C020 C01G 0.7(18) . . . . ? C02Z C01Z C020 C01S 178.4(11) . . . . ? C02Z C02C C022 C01G -5.0(18) . . . . ? C02Z C02C C022 C047 178.0(11) . . . . ? C44 C45 C46 C47 2(2) . . . . ? C44 C45 C31 C32 -3(3) . . . . ? C44 C45 C31 C34 -114.8(18) . . . . ? C44 C45 C31 C36 126(2) . . . . ? C44 C45 C31 C33 -55(5) . . . . ? C44 C45 C31 C35 152(4) . . . . ? C44 C45 C31 C37 56(3) . . . . ? C03B C01B C035 C03S -177.4(11) . . . . ? C03B C01B C035 C04C -2.2(18) . . . . ? C03C C02T C034 C30 -5(2) . . . . ? C03C C02T C034 C036 165.8(13) . . . . ? C03C C61 C29 C27 179.4(15) . . . . ? C03C C61 C29 C30 -4(2) . . . . ? C03D C03F C023 O011 3.0(16) . . . . ? C03D C03F C023 C01M -171.0(11) . . . . ? C03D C03F C024 C03K 175.6(11) . . . . ? C03D C03M C04J C04H -178.7(12) . . . . ? C03D C03M C026 O00C 1.5(18) . . . . ? C03D C03M C026 C01E -177.3(11) . . . . ? C03E C01J C02B O00R -6.3(17) . . . . ? C03E C01J C02B C021 168.7(12) . . . . ? C03E C01J C02X C04E -171.4(14) . . . . ? C03E C032 C043 C106 174.1(11) . . . . ? C03F C03D C03M C04J 88.1(15) . . . . ? C03F C03D C03M C026 -94.2(15) . . . . ? C03H C110 C7 C8 -178.1(12) . . . . ? C03H C110 C108 C9 178.1(12) . . . . ? C03I C030 C047 C022 -92.0(16) . . . . ? C03J C01D C017 O00P -2.8(15) . . . . ? C03J C01D C017 C01L 177.8(10) . . . . ? C03J C01D C049 C03P -179.3(12) . . . . ? C03M C03D C03F C023 87.9(15) . . . . ? C03M C03D C03F C024 -87.8(15) . . . . ? C03Q C04C C035 C01B 0.9(19) . . . . ? C03Q C04C C035 C03S 176.4(12) . . . . ? C03R C02D C04W C89 -177.7(14) . . . . ? C03R C02I C02R O00Z -3.6(19) . . . . ? C03R C02I C02R C03N -178.0(11) . . . . ? C03R C02I C04L C03G 179.3(12) . . . . ? C03S C01R C02U C02Q 176.4(12) . . . . ? C03X C03G C04L C02I -1(2) . . . . ? C03X C03G C20 C23 -109.9(18) . . . . ? C03X C03G C20 C22 123(2) . . . . ? C03X C03G C20 C102 1(2) . . . . ? C03X C03G C20 C26 -43(3) . . . . ? C03X C03G C20 C24 69(2) . . . . ? C03X C03G C20 C19 173(2) . . . . ? C03X C03N C03Y C03B -90.0(14) . . . . ? C03Y C03B C041 C03Q 177.9(14) . . . . ? C03Y C03N C03X C03G -179.4(13) . . . . ? C45 C44 C40 C02F -175.1(14) . . . . ? C45 C44 C40 C39 2(2) . . . . ? C45 C46 C47 C01I 171.1(14) . . . . ? C45 C46 C47 C39 -6(2) . . . . ? C04C C03Q C041 C03B 4(2) . . . . ? C04C C03Q C14 C13 172.5(19) . . . . ? C04C C03Q C14 C104 46(3) . . . . ? C04C C03Q C14 C11 -72(2) . . . . ? C04C C03Q C14 C103 91(3) . . . . ? C04C C03Q C14 C12 -159(3) . . . . ? C04C C03Q C14 C105 0(3) . . . . ? C04D C04S C033 C03I 1(2) . . . . ? C04D C04S C033 C04Z 178.6(16) . . . . ? C04D C029 C030 C03I 9(2) . . . . ? C04D C029 C030 C047 -173.0(12) . . . . ? C04G C02P C10 C9 -44.2(17) . . . . ? C04G C92 C15 C17 128.5(18) . . . . ? C04G C92 C15 C83 12(3) . . . . ? C04G C92 C15 C16 -116(2) . . . . ? C04G C92 C051 C02G 4(3) . . . . ? C04J C03M C026 O00C 179.2(11) . . . . ? C04J C03M C026 C01E 0.4(17) . . . . ? C04J C04H C86 C68 -142.8(19) . . . . ? C04J C04H C86 C77 -6(3) . . . . ? C04J C04H C86 C73 102(2) . . . . ? C04J C04H C86 C88 33(4) . . . . ? C04J C04H C86 C67 -167.9(19) . . . . ? C04J C04H C86 C87 -75(2) . . . . ? C04K C01O C01T C01H -176.7(11) . . . . ? C04K C01O C02W C01K 175.8(11) . . . . ? C04L C02I C02R O00Z 176.0(11) . . . . ? C04L C02I C02R C03N 1.5(18) . . . . ? C04L C02I C03R C02D 80.0(14) . . . . ? C04L C03G C03X C03N 1(2) . . . . ? C04L C03G C20 C23 68.3(19) . . . . ? C04L C03G C20 C22 -59(2) . . . . ? C04L C03G C20 C102 179.5(15) . . . . ? C04L C03G C20 C26 135(2) . . . . ? C04L C03G C20 C24 -113(2) . . . . ? C04L C03G C20 C19 -9(3) . . . . ? C51 C02Q C02U C01R 179.2(13) . . . . ? C20 C03G C03X C03N 179.1(14) . . . . ? C20 C03G C04L C02I -179.3(13) . . . . ? C04S C04D C029 O00G -179.1(11) . . . . ? C04S C04D C029 C030 -8(2) . . . . ? C04S C04D C040 C02Y -133.4(14) . . . . ? C04T C89 C04W C02D -173.7(15) . . . . ? C04T C89 C107 C02Y 171.5(15) . . . . ? C72 C106 C043 C032 178.6(12) . . . . ? C04W C02D C03R C02I -35.8(18) . . . . ? C04W C89 C04T C05G 118.0(17) . . . . ? C04W C89 C04T C18 -126.0(17) . . . . ? C04W C89 C04T C05Q -3(3) . . . . ? C04W C89 C107 C02Y -8(2) . . . . ? C107 C02Y C040 C04D 90.6(16) . . . . ? C107 C89 C04T C05G -62(2) . . . . ? C107 C89 C04T C18 54(2) . . . . ? C107 C89 C04T C05Q 177.6(17) . . . . ? C107 C89 C04W C02D 6(3) . . . . ? C46 C45 C31 C32 176(2) . . . . ? C46 C45 C31 C34 64(2) . . . . ? C46 C45 C31 C36 -55(3) . . . . ? C46 C45 C31 C33 124(4) . . . . ? C46 C45 C31 C35 -29(4) . . . . ? C46 C45 C31 C37 -125(3) . . . . ? C46 C47 C39 O018 -169.5(13) . . . . ? C46 C47 C39 C40 8(2) . . . . ? C15 C92 C051 C02G -173.4(17) . . . . ? C4 C72 C106 C02N -55.0(19) . . . . ? C4 C72 C106 C043 125.0(16) . . . . ? C75 C04Z C033 C03I -62(2) . . . . ? C75 C04Z C033 C04S 120.1(19) . . . . ? C86 C04H C04J C03M -170.2(14) . . . . ? C76 C04Z C033 C03I 61(2) . . . . ? C76 C04Z C033 C04S -116.3(17) . . . . ? C6 C72 C106 C02N -170.5(13) . . . . ? C6 C72 C106 C043 10(2) . . . . ? C47 C01I C01K C02E 139.1(11) . . . . ? C47 C01I C01K C02W -46.6(16) . . . . ? C47 C39 C40 C02F 171.0(13) . . . . ? C47 C39 C40 C44 -6(2) . . . . ? C2 C72 C106 C02N 64.8(17) . . . . ? C2 C72 C106 C043 -115.2(16) . . . . ? C69 C04Z C033 C03I 174.1(18) . . . . ? C69 C04Z C033 C04S -4(3) . . . . ? C48 C03P C042 C01L -177.0(14) . . . . ? C48 C03P C049 C01D 177.3(14) . . . . ? C61 C03C C028 C01L -93.7(14) . . . . ? C61 C29 C30 C034 4(3) . . . . ? C017 C01D C03J C037 -96.9(12) . . . . ? C017 C01D C049 C03P -3.4(18) . . . . ? C017 C01L C028 C03C -94.5(13) . . . . ? C017 C01L C042 C03P 2.8(18) . . . . ? C020 C01G C022 C02C 5.2(17) . . . . ? C020 C01G C022 C047 -178.2(11) . . . . ? C020 C01Z C02Z C02C -0.5(18) . . . . ? C020 C01Z C02Z C03O -179.2(12) . . . . ? C21 C04E C045 C021 -174.1(16) . . . . ? C022 C01G C020 C01S 179.4(10) . . . . ? C022 C01G C020 C01Z -3.1(17) . . . . ? C022 C02C C02Z C01Z 2.7(18) . . . . ? C022 C02C C02Z C03O -178.5(12) . . . . ? C023 C01M C02K C021 55.1(16) . . . . ? C023 C01M C025 C03K 3.4(19) . . . . ? C023 C03F C024 C03K -0.2(19) . . . . ? C024 C03F C023 O011 178.8(10) . . . . ? C024 C03F C023 C01M 4.8(18) . . . . ? C024 C03K C025 C01M 1(2) . . . . ? C024 C03K C048 C98 -2(2) . . . . ? C024 C03K C048 C100 120.7(19) . . . . ? C024 C03K C048 C90 -116.6(18) . . . . ? C024 C03K C048 C101 -94(4) . . . . ? C024 C03K C048 C99 50(3) . . . . ? C024 C03K C048 C84 167(5) . . . . ? C025 C01M C02K C021 -132.4(12) . . . . ? C025 C01M C023 O011 179.9(10) . . . . ? C025 C01M C023 C03F -6.2(17) . . . . ? C025 C03K C024 C03F -2(2) . . . . ? C025 C03K C048 C98 -178.3(15) . . . . ? C025 C03K C048 C100 -55(2) . . . . ? C025 C03K C048 C90 67(2) . . . . ? C025 C03K C048 C101 90(4) . . . . ? C025 C03K C048 C99 -126(3) . . . . ? C025 C03K C048 C84 -9(5) . . . . ? C026 C01E C02F C40 -107.1(12) . . . . ? C026 C01E C02M C04H 0.1(18) . . . . ? C026 C03M C04J C04H 3(2) . . . . ? C10 C02P C04G C92 -169.6(15) . . . . ? C27 C29 C30 C034 -179.5(16) . . . . ? C028 C01L C017 O00P 2.3(16) . . . . ? C028 C01L C017 C01D -178.3(9) . . . . ? C028 C01L C042 C03P 179.7(12) . . . . ? C028 C03C C61 C29 176.1(14) . . . . ? C029 C04D C04S C033 3(2) . . . . ? C029 C04D C040 C02Y 53.0(19) . . . . ? C029 C030 C047 C022 89.7(15) . . . . ? C29 C30 C034 C02T 0(2) . . . . ? C29 C30 C034 C036 -171.2(14) . . . . ? C30 C034 C036 C01H -131.3(13) . . . . ? C030 C03I C033 C04S 0(2) . . . . ? C030 C03I C033 C04Z -177.6(16) . . . . ? C31 C45 C46 C47 -176.9(17) . . . . ? C032 C02A C037 C02N -6.5(18) . . . . ? C032 C02A C037 C03J 173.7(11) . . . . ? C033 C03I C030 C029 -5(2) . . . . ? C033 C03I C030 C047 177.0(14) . . . . ? C034 C02T C03C C61 5(2) . . . . ? C034 C02T C03C C028 -171.4(12) . . . . ? C035 C01B C03B C03Y -178.9(12) . . . . ? C035 C01B C03B C041 4.0(19) . . . . ? C036 C01H C01T C01O 168.9(11) . . . . ? C036 C01H C02E O00X 9.8(18) . . . . ? C036 C01H C02E C01K -167.3(10) . . . . ? C037 C02A C032 C03E -169.8(11) . . . . ? C037 C02A C032 C043 7.8(18) . . . . ? C037 C02N C106 C72 -177.1(12) . . . . ? C037 C02N C106 C043 2.8(17) . . . . ? C106 C02N C037 C02A 0.9(17) . . . . ? C106 C02N C037 C03J -179.2(11) . . . . ? C039 C01Q C02O C02Q -167.4(11) . . . . ? C039 C02G C051 C92 167.7(14) . . . . ? C40 C44 C45 C46 0(2) . . . . ? C40 C44 C45 C31 179.2(16) . . . . ? C040 C02Y C107 C89 175.3(13) . . . . ? C040 C04D C04S C033 -171.2(14) . . . . ? C040 C04D C029 O00G -5.4(19) . . . . ? C040 C04D C029 C030 166.0(13) . . . . ? C041 C03B C03Y C03N 80.8(14) . . . . ? C041 C03Q C04C C035 -2(2) . . . . ? C041 C03Q C14 C13 -3(3) . . . . ? C041 C03Q C14 C104 -130(2) . . . . ? C041 C03Q C14 C11 112.4(19) . . . . ? C041 C03Q C14 C103 -84(3) . . . . ? C041 C03Q C14 C12 25(4) . . . . ? C041 C03Q C14 C105 -176(3) . . . . ? C042 C01L C017 O00P 178.9(9) . . . . ? C042 C01L C017 C01D -1.7(16) . . . . ? C042 C01L C028 C03C 88.8(12) . . . . ? C042 C03P C48 C55 -70(2) . . . . ? C042 C03P C48 C57 177(2) . . . . ? C042 C03P C48 C59 37(3) . . . . ? C042 C03P C48 C56 -144(3) . . . . ? C042 C03P C48 C58 108(3) . . . . ? C042 C03P C48 C60 -6(4) . . . . ? C042 C03P C049 C01D 4(2) . . . . ? C045 C04E C21 C95 130(3) . . . . ? C045 C04E C21 C96 -123(2) . . . . ? C045 C04E C21 C93 -12(3) . . . . ? C045 C04E C21 C97 -161(3) . . . . ? C045 C04E C21 C91 -39(3) . . . . ? C045 C04E C21 C94 83(3) . . . . ? C048 C03K C024 C03F -178.5(12) . . . . ? C048 C03K C025 C01M 176.9(12) . . . . ? C049 C01D C03J C037 79.0(13) . . . . ? C049 C01D C017 O00P -178.6(10) . . . . ? C049 C01D C017 C01L 2.1(16) . . . . ? C049 C03P C48 C55 117(2) . . . . ? C049 C03P C48 C57 4(3) . . . . ? C049 C03P C48 C59 -136(2) . . . . ? C049 C03P C48 C56 43(4) . . . . ? C049 C03P C48 C58 -64(3) . . . . ? C049 C03P C48 C60 -178(3) . . . . ? C049 C03P C042 C01L -4(2) . . . . ? C051 C02G C039 C01Q 88.9(17) . . . . ? C051 C92 C15 C17 -54(2) . . . . ? C051 C92 C15 C83 -170.5(18) . . . . ? C051 C92 C15 C16 62(2) . . . . ? C14 C03Q C04C C035 -177.8(14) . . . . ? C14 C03Q C041 C03B 179.5(14) . . . . ? C62 C27 C29 C61 52(2) . . . . ? C62 C27 C29 C30 -124(2) . . . . ? C63 C27 C29 C61 168.1(18) . . . . ? C63 C27 C29 C30 -8(3) . . . . ? C65 C27 C29 C61 -67(2) . . . . ? C65 C27 C29 C30 117(2) . . . . ? C64 C27 C29 C61 -116(3) . . . . ? C64 C27 C29 C30 68(3) . . . . ? C25 C27 C29 C61 -5(3) . . . . ? C25 C27 C29 C30 179(3) . . . . ? C28 C27 C29 C61 108(3) . . . . ? C28 C27 C29 C30 -68(3) . . . . ? O2 Ti07 O018 C39 -133(4) . . . . ? C80 C79 O1 Ti08 96(4) . . . . ? C78 C79 O1 Ti08 -125(3) . . . . ? O1 Ti08 O015 C02A -26.9(14) . . . . ? C41 C04Z C033 C03I -3(4) . . . . ? C41 C04Z C033 C04S 179(3) . . . . ? C70 C04Z C033 C03I 101(3) . . . . ? C70 C04Z C033 C04S -76(3) . . . . ? C74 C04Z C033 C03I -111(3) . . . . ? C74 C04Z C033 C04S 71(3) . . . . ? C5 C72 C106 C02N -111(3) . . . . ? C5 C72 C106 C043 69(3) . . . . ? C111 C72 C106 C02N 100(3) . . . . ? C111 C72 C106 C043 -80(3) . . . . ? C3 C72 C106 C02N -4(4) . . . . ? C3 C72 C106 C043 176(4) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.154 0.750 1723.5 299.7 '30 H2O' 2 0.000 0.242 0.250 636.5 147.4 '16 H2O' 3 0.000 0.846 0.250 1723.5 301.9 '30 H2O' 4 0.000 0.758 0.750 636.5 147.5 '16 H2O' 5 0.500 0.654 0.750 1723.5 299.7 '30 H2O' 6 0.500 0.346 0.250 1723.5 301.9 '30 H2O' 7 0.194 0.246 0.109 59.3 7.5 '1 H2O' 8 0.194 0.754 0.609 59.3 7.5 '1 H2O' 9 0.201 0.424 0.776 47.0 7.6 '1 H2O' 10 0.201 0.576 0.276 47.0 7.5 '1 H2O' 11 0.299 0.076 0.224 47.0 7.9 '1 H2O' 12 0.299 0.924 0.724 47.0 8.0 '1 H2O' 13 0.306 0.254 0.891 59.3 7.6 '1 H2O' 14 0.306 0.746 0.391 59.3 7.6 '1 H2O' 15 0.500 0.258 0.750 636.5 147.5 '16 H2O' 16 0.500 0.742 0.250 636.5 147.4 '16 H2O' 17 0.694 0.254 0.609 59.3 7.5 '1 H2O' 18 0.694 0.746 0.109 59.3 7.5 '1 H2O' 19 0.701 0.076 0.276 47.0 7.5 '1 H2O' 20 0.701 0.924 0.776 47.0 7.6 '1 H2O' 21 0.799 0.424 0.724 47.0 8.0 '1 H2O' 22 0.799 0.576 0.224 47.0 7.9 '1 H2O' 23 0.806 0.246 0.391 59.3 7.6 '1 H2O' 24 0.806 0.754 0.891 59.3 7.6 '1 H2O' _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 230411h_0m_a.res in C2/c 230411h_0m.res created by SHELXL-2018/3 at 14:35:03 on 14-Apr-2023 REM Old TITL 230411H_0m in C2/c #15 REM SHELXT solution in C2/c REM R1 0.325, Rweak 0.063, Alpha 0.145, Orientation as input REM Formula found by SHELXT: C180 O34 N23 Ti8 CELL 1.34138 39.051 32.8104 37.6139 90 115.05 90 ZERR 4 0.0031 0.0026 0.0029 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Cl O Ti DISP C 0.03 0.0067 57.1 DISP Cl 0.3281 0.5435 4162.2 DISP H -0 0 0.6481 DISP O 0.0389 0.0241 193.4 DISP Ti 0.3343 1.4243 10857.6 UNIT 1520 2208 16 488 64 ISOR 0.01 0.02 O3 O2 C13 C104 C22 C86 C68 C80 C78 C79 C109 C71 C83 C15 C16 = C17 C18 C95 C21 C96 C20 C89 C2 C4 C72 C74 C77 C67 C81 C66 C82 C42 CL2 C43 = C92 C98 C12 C107 C106 C107 ISOR 0.01 0.02 C111 DFIX 1.45 0.01 C81 C66 SIMU 0.01 0.02 2 C111 C2 C3 C4 C5 C6 DFIX 1.5 0.01 O2 C66 DELU 0.01 0.02 O2 C66 DFIX 2.3 0.01 C95 C96 SIMU 0.01 0.02 2 C98 C99 C100 C84 C90 C101 DFIX 1.45 0.01 C66 C82 DFIX 1.5 0.01 C86 C73 DFIX 2.3 0.01 C91 C97 SIMU 0.01 0.02 2 C81 C66 C82 O2 SADI C27 C62 C27 C28 SADI C27 C65 C27 C25 SADI C27 C63 C27 C64 RIGU C62 C63 C65 RIGU C64 C25 C28 DFIX 2.3 0.01 C25 C64 DFIX 2.3 0.01 C25 C28 DFIX 1.5 0.01 C42 C43 DFIX 1.5 0.01 C78 C79 DFIX 1.5 0.01 C80 C79 DFIX 2.3 0.01 C87 C67 RIGU Cl3 SIMU 0.01 0.02 2 C61 C27 C29 C30 C62 C63 C65 C64 C25 C28 SIMU 0.01 0.02 2 C21 C95 > C93 SADI C31 C36 C31 C35 SADI C31 C34 C31 C33 SADI C31 C32 C31 C37 RIGU C32 C34 C36 RIGU C33 C35 C37 SIMU 0.01 0.02 2 C31 C32 C34 C36 C33 > C37 SADI C48 C57 C48 C56 SADI C48 C55 C48 C60 SADI C48 C59 C48 C58 RIGU C55 C57 C59 RIGU C56 C58 C60 SIMU 0.01 0.02 2 C48 C55 C57 C59 C56 > C60 SADI C51 C52 C51 C54 SADI C51 C50 C51 C53 SADI C51 C38 C51 C49 RIGU C52 C50 C38 RIGU C54 C53 C49 SIMU 0.01 0.02 2 C38 C49 C50 C51 C52 C53 C54 SADI C04Z C75 C04Z C41 SADI C04Z C76 C04Z C70 SADI C04Z C69 C04Z C74 RIGU C75 C76 C69 RIGU C41 C70 C74 SIMU 0.01 0.02 2 C74 C75 C41 C76 C70 C69 DFIX 2.3 0.01 C74 C41 SADI C86 C68 C86 C87 SADI C86 C77 C86 C88 SADI C86 C73 C86 C67 RIGU C68 C77 C73 RIGU C87 C88 C67 SIMU 0.01 0.02 2 C77 C88 C73 C67 C68 C86 C87 SIMU 0.01 0.02 2 C78 C79 C80 SADI C20 C23 C20 C26 SADI C20 C22 C20 C19 SADI C20 C102 C20 C24 RIGU C23 C22 C102 RIGU C26 C19 C24 SADI C13 C14 C12 C14 SADI C104 C14 C103 C14 SADI C11 C14 C105 C14 RIGU C13 C104 C11 RIGU C12 C103 C105 SIMU 0.01 0.02 2 C19 C23 C26 C20 C22 C24 C102 SIMU 0.01 0.02 2 C103 C104 C105 C11 C12 C13 SADI C21 C95 C21 C97 SADI C21 C96 C21 C91 SADI C21 C93 C21 C94 RIGU C95 C96 C93 RIGU C97 C91 C94 SIMU 0.01 0.02 2 C91 C93 C94 C95 C96 C97 SADI C98 C048 C99 C048 SADI C100 C048 C84 C048 SADI C048 C90 C048 C101 RIGU C98 C100 C90 RIGU C99 C84 C101 SADI C72 C4 C72 C3 SADI C72 C6 C72 C5 SADI C72 C2 C72 C111 L.S. 10 0 0 PLAN 30 SIZE 0.5 0.4 0.3 TEMP -173.15 CONF BOND $H list 4 MORE -1 ABIN fmap 2 53 acta OMIT -8 10 5 OMIT -7 3 3 OMIT 1 1 0 OMIT -4 8 4 OMIT -6 2 8 OMIT -16 6 8 OMIT 4 6 4 OMIT -11 5 4 OMIT 5 7 10 OMIT 0 2 4 OMIT -6 8 9 OMIT 4 8 7 OMIT 0 0 8 OMIT -4 2 2 OMIT 12 6 3 OMIT -10 4 6 OMIT -12 6 6 OMIT 7 5 0 OMIT 4 6 2 OMIT -16 4 11 OMIT -12 6 10 OMIT 4 4 0 OMIT -16 6 3 REM REM REM WGHT 0.200000 200.000000 FVAR 0.06078 0.69631 0.67755 0.59275 0.58126 0.75600 0.59168 FVAR 0.47772 0.62880 0.62907 0.45946 0.75405 0.75886 TI01 5 0.357936 0.664760 0.309294 11.00000 0.04840 0.07362 = 0.05043 -0.00223 0.01158 0.00207 TI02 5 0.470723 0.538048 0.305339 11.00000 0.04916 0.06698 = 0.05137 -0.00064 0.00612 0.00472 TI03 5 0.435118 0.948481 0.262463 11.00000 0.04496 0.07068 = 0.04801 0.00072 0.00713 -0.00087 TI04 5 0.404444 0.820670 0.363776 11.00000 0.05477 0.07196 = 0.04271 -0.00129 0.00914 0.00146 TI05 5 0.384005 0.867061 0.284529 11.00000 0.05860 0.09255 = 0.04648 0.00294 0.00589 -0.01594 TI06 5 0.455726 0.906198 0.345708 11.00000 0.04419 0.08869 = 0.05715 0.00330 0.00291 -0.00233 TI07 5 0.434079 0.615552 0.348690 11.00000 0.04842 0.11691 = 0.07051 -0.03642 0.00229 0.00814 TI08 5 0.389800 0.581182 0.266885 11.00000 0.08918 0.10155 = 0.04844 -0.00721 -0.00218 0.04175 PART 1 CL1 3 0.350514 0.485741 0.353069 11.00000 0.14537 0.25091 = 0.16123 0.05958 0.04876 -0.05123 PART 0 O00A 4 0.421292 0.904777 0.285736 11.00000 0.04846 0.07150 = 0.04962 -0.00146 0.00820 -0.00661 O00B 4 0.357433 0.836817 0.311631 11.00000 0.04682 0.07405 = 0.04106 0.00547 0.01003 0.00070 O00C 4 0.400211 0.647791 0.365001 11.00000 0.05561 0.08121 = 0.03630 -0.00725 0.00895 0.01476 O00D 4 0.387632 0.626292 0.298036 11.00000 0.06644 0.06141 = 0.05379 -0.00825 0.02190 0.00890 O00E 4 0.367345 0.774299 0.365060 11.00000 0.04967 0.07822 = 0.04478 0.00596 0.01540 -0.00574 O00F 4 0.393394 0.711270 0.307771 11.00000 0.05239 0.07674 = 0.04914 -0.00297 0.02011 -0.00216 O00G 4 0.389367 0.851253 0.392861 11.00000 0.06504 0.08240 = 0.04838 -0.00385 0.01814 0.00549 O00H 4 0.487238 0.498497 0.271303 11.00000 0.05126 0.05766 = 0.06437 -0.00317 0.00628 0.00395 O00I 4 0.526856 0.988578 0.245242 11.00000 0.04210 0.06603 = 0.05393 0.00160 0.00568 -0.00122 O00J 4 0.470796 0.953240 0.323427 11.00000 0.04840 0.08747 = 0.05126 -0.01309 0.01340 -0.00507 O00K 4 0.473350 0.908556 0.255297 11.00000 0.03813 0.06758 = 0.05186 0.00280 0.00283 -0.00279 O00L 4 0.423822 0.858860 0.339639 11.00000 0.05441 0.07265 = 0.05957 0.00297 0.02527 -0.00546 O00M 4 0.347770 0.711495 0.341924 11.00000 0.05459 0.07464 = 0.04010 0.00444 0.01402 0.00473 O00N 4 0.442744 0.580677 0.312395 11.00000 0.05509 0.07242 = 0.05782 -0.01632 0.01182 -0.00081 O00O 4 0.446030 0.802330 0.405908 11.00000 0.06425 0.08273 = 0.04368 0.00390 0.00898 0.00999 O00P 4 0.416942 0.533471 0.258737 11.00000 0.05244 0.07390 = 0.04690 -0.00816 0.00484 0.01497 O00Q 4 0.460304 0.494665 0.327411 11.00000 0.05981 0.06447 = 0.05797 0.00093 0.01189 -0.00004 O00R 4 0.324676 0.682704 0.261164 11.00000 0.04167 0.08610 = 0.05374 0.00768 0.00314 0.00397 O00S 4 0.414520 0.774035 0.332495 11.00000 0.04859 0.07585 = 0.04628 -0.00386 0.01570 0.00450 O00T 4 0.351153 0.856449 0.236284 11.00000 0.08141 0.08905 = 0.04457 -0.00802 0.00265 -0.01966 O00U 4 0.403799 0.942248 0.210129 11.00000 0.05023 0.08167 = 0.04715 0.00816 0.00620 0.00445 O00V 4 0.410640 0.992184 0.268162 11.00000 0.04748 0.08753 = 0.05869 -0.00374 0.01459 0.00139 O00W 4 0.487005 0.578253 0.271868 11.00000 0.04767 0.05716 = 0.06524 -0.00533 0.01412 0.00131 O00X 4 0.518507 0.544688 0.345011 11.00000 0.06324 0.09374 = 0.04995 0.00115 0.00662 0.01192 O00Y 4 0.407396 0.942237 0.342564 11.00000 0.06783 0.08419 = 0.06263 -0.01415 0.01521 -0.00374 O00Z 4 0.499017 0.877029 0.355971 11.00000 0.04519 0.10697 = 0.08264 0.01766 0.00658 0.00648 PART 1 O3 4 0.376483 0.545929 0.308230 11.00000 0.09345 0.10561 = 0.15107 -0.01306 0.05065 -0.01470 PART 0 O03W 4 0.453939 0.664825 0.321789 11.00000 0.07751 0.13243 = 0.12797 -0.01229 0.02707 -0.00374 O010 4 0.357775 0.915531 0.290843 11.00000 0.05172 0.10079 = 0.07914 0.01328 0.00533 -0.00578 O011 4 0.322811 0.635216 0.316725 11.00000 0.04481 0.08309 = 0.05622 -0.00789 0.01138 -0.00721 O012 4 0.472656 0.924454 0.394930 11.00000 0.07568 0.10404 = 0.04974 -0.01901 0.00034 0.00704 O014 4 0.412109 0.820046 0.271060 11.00000 0.07842 0.08909 = 0.06177 -0.00361 0.02784 -0.00716 O015 4 0.382092 0.605372 0.222853 11.00000 0.20383 0.11015 = 0.06694 0.03185 0.06846 0.08697 O018 4 0.476233 0.629744 0.385507 11.00000 0.05052 0.17768 = 0.11493 -0.07817 0.00081 -0.01444 PART 1 O031 4 0.420387 0.570241 0.369424 11.00000 0.12007 0.11432 = 0.10468 -0.00783 0.05483 0.00633 C42 1 0.395058 0.547944 0.348066 11.00000 0.09328 0.10657 = 0.07600 -0.00238 0.03629 -0.01603 PART 0 C8 1 0.310353 0.800721 0.207610 11.00000 0.05170 0.07198 = 0.05255 -0.00412 0.00365 -0.00183 C01B 1 0.498329 0.983014 0.343308 11.00000 0.05503 0.08942 = 0.05009 -0.01293 0.01750 -0.01536 C110 1 0.282154 0.794155 0.136120 11.00000 0.05034 0.07058 = 0.06067 -0.00633 0.00098 -0.01543 C01D 1 0.398236 0.510513 0.192836 11.00000 0.03631 0.09545 = 0.05421 -0.01687 0.00386 0.00347 C01E 1 0.430761 0.679587 0.427606 11.00000 0.05465 0.07590 = 0.03953 -0.00798 0.00438 0.00453 C01F 1 0.500000 0.972467 0.250000 10.50000 0.04194 0.05193 = 0.06804 0.00000 -0.00632 0.00000 C01G 1 0.318029 0.831970 0.299665 11.00000 0.05272 0.07047 = 0.04855 -0.00305 0.00579 -0.00633 C01H 1 0.544582 0.491992 0.392463 11.00000 0.06046 0.08892 = 0.03440 0.00095 0.00139 0.00308 C01I 1 0.550670 0.606702 0.399551 11.00000 0.06384 0.07363 = 0.06599 -0.00038 0.00008 -0.00105 AFIX 23 H01A 2 0.575000 0.614515 0.399171 11.00000 -1.20000 H01B 2 0.531047 0.608810 0.372251 11.00000 -1.20000 AFIX 0 C01J 1 0.289686 0.654791 0.197252 11.00000 0.04620 0.12598 = 0.03274 -0.00222 0.00881 0.00627 C01K 1 0.553460 0.563539 0.411162 11.00000 0.04706 0.08422 = 0.06678 -0.00869 0.00600 -0.00581 C01L 1 0.391305 0.466261 0.239405 11.00000 0.05132 0.08443 = 0.04522 -0.01383 0.01048 0.00204 C01M 1 0.265135 0.662257 0.314657 11.00000 0.06101 0.08233 = 0.05252 -0.01397 0.01597 -0.00033 C7 1 0.285723 0.780340 0.173060 11.00000 0.04706 0.08466 = 0.04192 0.01160 -0.00217 -0.00025 AFIX 43 H7 2 0.271623 0.757409 0.174730 11.00000 -1.20000 AFIX 0 C01O 1 0.580569 0.510923 0.460530 11.00000 0.05503 0.11733 = 0.04712 0.01338 0.01206 0.00302 C01P 1 0.410765 1.034583 0.266231 11.00000 0.05171 0.07068 = 0.07920 -0.00409 0.01641 -0.00369 C01Q 1 0.396479 1.051901 0.230758 11.00000 0.04266 0.07670 = 0.07091 0.00991 0.00287 0.00488 C01R 1 0.425848 1.055205 0.301718 11.00000 0.07475 0.06443 = 0.07672 -0.00013 0.03486 -0.00855 C01S 1 0.318018 0.782503 0.247263 11.00000 0.04712 0.06649 = 0.04803 0.00417 -0.00429 -0.00439 AFIX 23 H01C 2 0.345664 0.781772 0.263441 11.00000 -1.20000 H01D 2 0.308681 0.754062 0.243509 11.00000 -1.20000 AFIX 0 C01T 1 0.565334 0.480243 0.431149 11.00000 0.07296 0.10262 = 0.06446 0.02571 -0.00947 0.00378 AFIX 43 H01T 2 0.569328 0.452201 0.437952 11.00000 -1.20000 AFIX 0 C01U 1 0.500000 0.561754 0.250000 10.50000 0.02968 0.05374 = 0.05671 0.00000 -0.01405 0.00000 C01V 1 0.329917 0.835090 0.203899 11.00000 0.06926 0.06804 = 0.04780 -0.00834 0.01615 -0.00842 C01W 1 0.368557 0.953905 0.186096 11.00000 0.03392 0.10758 = 0.04232 0.00346 -0.00294 0.00492 C108 1 0.303942 0.826040 0.135339 11.00000 0.06972 0.10460 = 0.03667 -0.00194 0.01134 0.00722 AFIX 43 H108 2 0.302156 0.834523 0.110464 11.00000 -1.20000 AFIX 0 C01Y 1 0.467371 0.820535 0.441384 11.00000 0.05140 0.10615 = 0.03106 -0.00389 -0.00124 0.00566 C01Z 1 0.260943 0.799218 0.258293 11.00000 0.05458 0.08318 = 0.07675 0.00401 0.01144 -0.00553 AFIX 43 H01Z 2 0.248048 0.780894 0.237285 11.00000 -1.20000 AFIX 0 PART 1 C43 1 0.393100 0.508221 0.368577 11.00000 0.14957 0.15464 = 0.14744 -0.01440 0.06631 -0.00581 AFIX 23 H43A 2 0.402301 0.513896 0.396980 11.00000 -1.20000 H43B 2 0.410831 0.488490 0.365490 11.00000 -1.20000 AFIX 0 PART 0 C02A 1 0.361122 0.603426 0.181592 11.00000 0.06829 0.09547 = 0.04526 -0.00763 0.00860 0.00752 C02B 1 0.290520 0.666401 0.233815 11.00000 0.04148 0.08964 = 0.06789 0.01524 0.00448 0.00683 C02C 1 0.261824 0.844322 0.307540 11.00000 0.05207 0.08156 = 0.07662 0.00077 0.01847 0.01151 AFIX 43 H02C 2 0.249476 0.856914 0.321666 11.00000 -1.20000 AFIX 0 C02D 1 0.504426 0.830985 0.449901 11.00000 0.05023 0.10672 = 0.05631 -0.01227 0.00376 0.01071 C02E 1 0.537634 0.532613 0.381537 11.00000 0.06082 0.07916 = 0.04514 0.00080 0.00761 0.00654 C02F 1 0.455955 0.702630 0.414484 11.00000 0.06317 0.07048 = 0.06317 -0.00574 0.00221 0.01555 AFIX 23 H02A 2 0.456797 0.731471 0.422549 11.00000 -1.20000 H02B 2 0.445315 0.701867 0.385473 11.00000 -1.20000 AFIX 0 C02G 1 0.358839 0.995430 0.178395 11.00000 0.05002 0.08665 = 0.07041 -0.00182 -0.01170 0.00827 C9 1 0.328709 0.847262 0.168212 11.00000 0.04845 0.08167 = 0.04977 0.00646 -0.00076 -0.00213 C02I 1 0.546766 0.850273 0.415644 11.00000 0.03179 0.08553 = 0.06489 -0.00780 0.00327 -0.00422 C02K 1 0.257998 0.687073 0.278223 11.00000 0.05099 0.10583 = 0.06638 0.01690 0.00891 0.01295 AFIX 23 H02D 2 0.276656 0.709556 0.286016 11.00000 -1.20000 H02E 2 0.232694 0.699680 0.269425 11.00000 -1.20000 AFIX 0 C02L 1 0.393429 0.742457 0.327139 11.00000 0.04461 0.08783 = 0.02522 0.01801 0.00385 0.01197 C02M 1 0.433101 0.686118 0.465320 11.00000 0.06819 0.08640 = 0.07108 -0.00636 0.00740 0.00135 AFIX 43 H02M 2 0.452182 0.703824 0.482499 11.00000 -1.20000 AFIX 0 C02N 1 0.356192 0.581011 0.119582 11.00000 0.05067 0.10148 = 0.06021 -0.03322 0.01317 -0.00857 AFIX 43 H02N 2 0.364929 0.564067 0.104663 11.00000 -1.20000 AFIX 0 C02O 1 0.395610 1.095538 0.230939 11.00000 0.08212 0.09879 = 0.06806 0.01246 0.02222 -0.00038 AFIX 43 H02O 2 0.385131 1.109580 0.206566 11.00000 -1.20000 AFIX 0 C02P 1 0.343191 0.922945 0.165745 11.00000 0.05832 0.08246 = 0.06543 0.00136 0.00397 0.00376 C02Q 1 0.409401 1.117883 0.265132 11.00000 0.06958 0.09004 = 0.07868 -0.01567 0.02371 -0.01977 C02R 1 0.535073 0.877742 0.384739 11.00000 0.04750 0.10023 = 0.06359 -0.00466 0.00637 -0.00609 C02S 1 0.500000 0.924392 0.250000 10.50000 0.05621 0.06689 = 0.03267 0.00000 -0.01909 0.00000 C02T 1 0.462321 0.452637 0.326642 11.00000 0.08113 0.07425 = 0.05243 0.00670 0.01053 -0.00056 C02U 1 0.424104 1.096502 0.299063 11.00000 0.08827 0.08739 = 0.06301 -0.02553 0.03250 -0.00542 AFIX 43 H02U 2 0.433977 1.111541 0.322886 11.00000 -1.20000 AFIX 0 C02V 1 0.367383 0.742933 0.346044 11.00000 0.05894 0.06565 = 0.04554 -0.00412 0.00964 0.00637 C02W 1 0.573868 0.551450 0.449853 11.00000 0.05308 0.07529 = 0.06129 0.00554 -0.00113 0.01702 AFIX 43 H02W 2 0.583554 0.571739 0.469657 11.00000 -1.20000 AFIX 0 C02X 1 0.255703 0.637332 0.171115 11.00000 0.06257 0.13874 = 0.04541 -0.01334 -0.00250 -0.00250 AFIX 43 H02X 2 0.254323 0.627241 0.146871 11.00000 -1.20000 AFIX 0 C02Y 1 0.452760 0.824171 0.468539 11.00000 0.04993 0.15105 = 0.04442 -0.01394 -0.00444 0.00047 C02Z 1 0.241007 0.817481 0.276136 11.00000 0.05775 0.09088 = 0.08506 0.01049 0.02713 0.00022 C44 1 0.525786 0.703313 0.463097 11.00000 0.07886 0.09785 = 0.06062 0.00070 0.00419 0.00716 AFIX 43 H44 2 0.520844 0.725621 0.476339 11.00000 -1.20000 AFIX 0 C03B 1 0.535111 0.974338 0.353537 11.00000 0.04972 0.09247 = 0.04887 -0.01180 -0.00210 -0.00965 C03C 1 0.430644 0.432139 0.306515 11.00000 0.08663 0.06475 = 0.09594 -0.00874 0.03763 -0.00716 C03D 1 0.347546 0.603197 0.392264 11.00000 0.07544 0.06350 = 0.07978 0.00706 0.01982 0.00982 AFIX 23 H03A 2 0.345756 0.581765 0.409928 11.00000 -1.20000 H03B 2 0.354981 0.589905 0.372962 11.00000 -1.20000 AFIX 0 C03E 1 0.322251 0.663625 0.186931 11.00000 0.06489 0.08608 = 0.05307 0.01532 0.02028 0.01330 AFIX 23 H03C 2 0.344776 0.669038 0.211718 11.00000 -1.20000 H03D 2 0.316369 0.689193 0.171511 11.00000 -1.20000 AFIX 0 C03F 1 0.308041 0.623278 0.370072 11.00000 0.09806 0.06420 = 0.06665 -0.01408 0.02542 -0.01596 C03G 1 0.611554 0.877983 0.440195 11.00000 0.04878 0.14008 = 0.05536 0.00201 0.00198 0.00025 C03H 1 0.255289 0.774909 0.096861 11.00000 0.08599 0.11013 = 0.04367 -0.01794 0.00235 -0.02826 C03I 1 0.307744 0.865333 0.412560 11.00000 0.07627 0.14334 = 0.06005 0.00682 0.01531 0.04104 AFIX 43 H03I 2 0.283478 0.877673 0.400814 11.00000 -1.20000 AFIX 0 C03J 1 0.408278 0.550899 0.181492 11.00000 0.05582 0.09409 = 0.04570 -0.01116 0.01023 -0.00802 AFIX 23 H03E 2 0.420511 0.546324 0.163537 11.00000 -1.20000 H03F 2 0.426956 0.564444 0.205340 11.00000 -1.20000 AFIX 0 C03K 1 0.249936 0.647670 0.369562 11.00000 0.06849 0.10682 = 0.07053 -0.00543 0.02022 -0.01336 C03M 1 0.377761 0.633213 0.416090 11.00000 0.08798 0.07529 = 0.05720 -0.00809 0.01520 -0.00126 C03N 1 0.561650 0.904397 0.381209 11.00000 0.07077 0.09744 = 0.05817 -0.00491 0.01820 0.00561 C03O 1 0.198428 0.810083 0.264890 11.00000 0.05094 0.09894 = 0.13415 -0.00290 0.02588 0.00824 C03P 1 0.372129 0.443258 0.171364 11.00000 0.09470 0.12678 = 0.06194 -0.03810 0.01894 -0.03384 C03Q 1 0.553465 1.041344 0.381898 11.00000 0.07682 0.13266 = 0.06976 -0.03537 0.01865 -0.06644 C03R 1 0.519844 0.820079 0.420225 11.00000 0.06010 0.08266 = 0.05617 -0.00526 0.00466 0.01133 AFIX 23 H03G 2 0.532916 0.793483 0.427801 11.00000 -1.20000 H03H 2 0.498205 0.816449 0.394327 11.00000 -1.20000 AFIX 0 C03S 1 0.444770 1.031634 0.340689 11.00000 0.08140 0.06687 = 0.06693 -0.01310 0.02722 -0.01597 AFIX 23 H03J 2 0.444021 1.048440 0.362208 11.00000 -1.20000 H03K 2 0.430393 1.006298 0.339001 11.00000 -1.20000 AFIX 0 C03U 1 0.374342 0.943291 0.316508 11.00000 0.04374 0.11574 = 0.07601 -0.02829 0.01062 -0.00390 C03X 1 0.598342 0.903776 0.408578 11.00000 0.04078 0.11679 = 0.05452 -0.00387 0.00231 -0.01330 AFIX 43 H03X 2 0.615654 0.922233 0.405532 11.00000 -1.20000 AFIX 0 C03Y 1 0.548422 0.934199 0.345598 11.00000 0.04581 0.12441 = 0.07576 0.01023 0.01283 -0.01793 AFIX 23 H03L 2 0.569664 0.938850 0.338289 11.00000 -1.20000 H03M 2 0.527648 0.921249 0.322925 11.00000 -1.20000 AFIX 0 C45 1 0.562455 0.688923 0.475781 11.00000 0.05622 0.12480 = 0.08307 -0.00627 -0.03451 0.01543 C04C 1 0.515585 1.050166 0.370618 11.00000 0.07117 0.10336 = 0.07510 -0.03294 0.01415 -0.02470 AFIX 43 H04C 2 0.508803 1.076298 0.376447 11.00000 -1.20000 AFIX 0 C04D 1 0.378874 0.829663 0.448015 11.00000 0.06245 0.11234 = 0.05921 -0.00473 0.01651 0.01021 C04E 1 0.223338 0.633770 0.178507 11.00000 0.03810 0.19942 = 0.04704 -0.01365 0.00210 -0.00778 C04G 1 0.306388 0.933443 0.140460 11.00000 0.06321 0.08409 = 0.10687 0.02373 -0.00287 -0.00702 AFIX 43 H04G 2 0.288811 0.912299 0.127793 11.00000 -1.20000 AFIX 0 C04H 1 0.408277 0.667488 0.478930 11.00000 0.12105 0.11363 = 0.04865 -0.01984 0.02960 0.00163 C04J 1 0.382379 0.640366 0.454657 11.00000 0.10432 0.09584 = 0.07219 -0.00277 0.03849 0.00108 AFIX 43 H04J 2 0.366955 0.625838 0.464213 11.00000 -1.20000 AFIX 0 C04K 1 0.605300 0.496430 0.502768 11.00000 0.05106 0.11924 = 0.08533 0.02914 0.00556 0.01970 C04L 1 0.585160 0.851046 0.443045 11.00000 0.07724 0.12316 = 0.07436 -0.00456 0.01687 0.01952 AFIX 43 H04L 2 0.593346 0.832382 0.464351 11.00000 -1.20000 AFIX 0 C51 1 0.407637 1.165333 0.263688 11.00000 0.14359 0.07960 = 0.10776 -0.01015 0.03454 -0.02076 C20 1 0.651348 0.875856 0.470427 11.00000 0.07279 0.11724 = 0.08064 -0.00425 0.01121 -0.00535 C04P 1 0.620241 0.532509 0.531128 11.00000 0.08301 0.13352 = 0.06334 -0.00401 -0.00272 -0.01390 AFIX 3 H04A 2 0.635741 0.550889 0.523478 11.00000 -1.50000 H04B 2 0.598691 0.547569 0.531448 11.00000 -1.50000 H04D 2 0.635521 0.521519 0.557358 11.00000 -1.50000 AFIX 0 C89 1 0.511382 0.858851 0.510801 11.00000 0.08266 0.13238 = 0.08827 -0.02901 0.02531 0.00436 C71 1 0.231067 0.805910 0.067918 11.00000 0.09604 0.12983 = 0.08854 0.02400 -0.02119 -0.03867 AFIX 3 H71A 2 0.216057 0.819310 0.079838 11.00000 -1.50000 H71B 2 0.246817 0.826210 0.062758 11.00000 -1.50000 H71C 2 0.214137 0.793010 0.043198 11.00000 -1.50000 AFIX 0 C04S 1 0.354658 0.829074 0.466660 11.00000 0.06477 0.14428 = 0.08902 -0.00532 0.02613 -0.00358 AFIX 43 H04S 2 0.362759 0.816162 0.491504 11.00000 -1.20000 AFIX 0 C04T 1 0.536882 0.887266 0.549910 11.00000 0.06655 0.15022 = 0.11203 -0.02927 0.03086 -0.01416 C72 1 0.305778 0.605834 0.054926 11.00000 0.07974 0.11909 = 0.08266 -0.01649 0.03296 0.01509 C1 1 0.350848 0.979965 0.316547 11.00000 0.10331 0.09837 = 0.09522 -0.01910 0.01887 -0.00200 PART 2 AFIX 23 H1BC 2 0.323851 0.972074 0.305449 10.75000 -1.20000 H1BD 2 0.353783 1.001443 0.299559 10.75000 -1.20000 AFIX 23 PART 1 H1AA 2 0.366552 1.004707 0.320486 10.25000 -1.20000 H1AB 2 0.344475 0.977671 0.339296 10.25000 -1.20000 AFIX 0 PART 0 C04W 1 0.525656 0.850588 0.483805 11.00000 0.05953 0.17000 = 0.07322 -0.05611 -0.00217 0.01055 AFIX 43 H04W 2 0.550682 0.858731 0.489027 11.00000 -1.20000 AFIX 0 C107 1 0.474588 0.843031 0.504693 11.00000 0.11109 0.14382 = 0.08830 -0.01698 0.04484 0.00334 AFIX 43 H107 2 0.465570 0.845339 0.524434 11.00000 -1.20000 AFIX 0 C04Y 1 0.584267 0.467236 0.516615 11.00000 0.08739 0.11882 = 0.07286 0.00756 0.02004 0.01507 AFIX 3 H04E 2 0.561407 0.480726 0.515415 11.00000 -1.50000 H04F 2 0.577167 0.442966 0.499835 11.00000 -1.50000 H04H 2 0.600197 0.459166 0.543745 11.00000 -1.50000 AFIX 0 C04Z 1 0.292596 0.845212 0.470047 11.00000 0.08922 0.23718 = 0.07155 -0.00144 0.03172 0.04040 C46 1 0.569187 0.655742 0.455550 11.00000 0.07216 0.10117 = 0.08057 -0.00625 0.00646 0.01842 AFIX 43 H46 2 0.594302 0.645634 0.465124 11.00000 -1.20000 AFIX 0 PART 1 C13 1 0.622916 1.054982 0.418723 101.00000 0.09465 0.11736 = 0.11060 -0.03371 0.03172 -0.04934 AFIX 3 H13A 2 0.642506 1.075082 0.432993 101.00000 -1.50000 H13B 2 0.624406 1.032282 0.436263 101.00000 -1.50000 H13C 2 0.626796 1.044712 0.396243 101.00000 -1.50000 AFIX 0 PART 0 C92 1 0.294372 0.973408 0.133030 11.00000 0.07583 0.09711 = 0.10825 0.00911 -0.00114 0.00983 C17 1 0.238654 1.014235 0.124545 11.00000 0.08407 0.14541 = 0.20388 -0.01575 0.01790 -0.00855 AFIX 3 H17A 2 0.237764 1.001085 0.147525 11.00000 -1.50000 H17B 2 0.254834 1.038435 0.132895 11.00000 -1.50000 H17C 2 0.213064 1.022335 0.106215 11.00000 -1.50000 AFIX 0 C15 1 0.255137 0.985416 0.103292 11.00000 0.12831 0.13545 = 0.15017 -0.00842 0.02916 0.00237 C109 1 0.229623 0.742340 0.104316 11.00000 0.14187 0.14545 = 0.09103 -0.00265 0.02247 -0.07200 AFIX 3 H10A 2 0.245733 0.720750 0.121136 11.00000 -1.50000 H10B 2 0.214943 0.754780 0.117126 11.00000 -1.50000 H10C 2 0.212363 0.730680 0.079076 11.00000 -1.50000 AFIX 0 C05F 1 0.518759 0.963775 0.449375 11.00000 0.17072 0.13347 = 0.12814 -0.02580 0.00667 0.00294 AFIX 3 H05A 2 0.522308 0.981665 0.471525 11.00000 -1.50000 H05B 2 0.530968 0.937475 0.459305 11.00000 -1.50000 H05C 2 0.530088 0.976385 0.433285 11.00000 -1.50000 AFIX 0 C05G 1 0.514213 0.926565 0.548546 11.00000 0.09689 0.20105 = 0.09681 -0.03101 0.02456 -0.02217 AFIX 3 H05D 2 0.509113 0.941765 0.524396 11.00000 -1.50000 H05E 2 0.490243 0.919175 0.549356 11.00000 -1.50000 H05F 2 0.529083 0.943545 0.571325 11.00000 -1.50000 AFIX 0 PART 1 C4 1 0.333934 0.612710 0.038409 131.00000 0.10152 0.15733 = 0.08951 0.01160 0.03198 0.03077 AFIX 3 H4A 2 0.332424 0.590360 0.020529 131.00000 -1.50000 H4B 2 0.359404 0.613700 0.059809 131.00000 -1.50000 H4C 2 0.328444 0.638570 0.024029 131.00000 -1.50000 AFIX 0 C75 1 0.283807 0.887672 0.477678 61.00000 0.12317 0.15032 = 0.09928 0.01097 0.06398 0.06565 AFIX 3 H75A 2 0.271917 0.902552 0.452848 61.00000 -1.50000 H75B 2 0.266477 0.886742 0.490368 61.00000 -1.50000 H75C 2 0.307207 0.903112 0.494958 61.00000 -1.50000 AFIX 0 PART 0 C18 1 0.537061 0.859568 0.579278 11.00000 0.17410 0.15414 = 0.14903 0.01490 0.02876 0.01039 AFIX 3 H18A 2 0.511200 0.854568 0.576158 11.00000 -1.50000 H18B 2 0.548971 0.833608 0.578088 11.00000 -1.50000 H18C 2 0.551651 0.872588 0.604698 11.00000 -1.50000 AFIX 0 PART 1 C98 1 0.238536 0.632813 0.430836 121.00000 0.13160 0.12706 = 0.11797 0.01452 0.06941 0.00582 AFIX 3 H98A 2 0.217397 0.623873 0.436456 121.00000 -1.50000 H98B 2 0.254107 0.652293 0.450936 121.00000 -1.50000 H98C 2 0.253937 0.609183 0.430956 121.00000 -1.50000 AFIX 0 PART 0 C86 1 0.417707 0.670502 0.522929 11.00000 0.15217 0.13976 = 0.11152 -0.00443 0.05328 -0.00923 C05Q 1 0.571771 0.898401 0.551927 11.00000 0.14518 0.15894 = 0.11702 -0.01518 -0.01091 -0.00630 AFIX 3 H05G 2 0.586211 0.873541 0.553367 11.00000 -1.50000 H05H 2 0.568621 0.913911 0.528487 11.00000 -1.50000 H05I 2 0.585381 0.915061 0.575347 11.00000 -1.50000 AFIX 0 PART 1 C76 1 0.255425 0.818300 0.440342 61.00000 0.09612 0.19849 = 0.12968 0.04332 0.05750 0.03653 AFIX 3 H76A 2 0.237505 0.815810 0.452232 61.00000 -1.50000 H76B 2 0.242945 0.831580 0.414672 61.00000 -1.50000 H76C 2 0.264075 0.791150 0.436972 61.00000 -1.50000 AFIX 0 PART 0 C83 1 0.229338 0.949149 0.089996 11.00000 0.12637 0.13726 = 0.17639 -0.02435 -0.01309 -0.02431 AFIX 3 H83A 2 0.239278 0.930219 0.076496 11.00000 -1.50000 H83B 2 0.227838 0.935319 0.112365 11.00000 -1.50000 H83C 2 0.204078 0.958279 0.071776 11.00000 -1.50000 AFIX 0 PART 1 C6 1 0.277449 0.640616 0.038006 131.00000 0.08331 0.16114 = 0.05133 0.01526 0.00642 0.03413 AFIX 3 H6A 2 0.288369 0.665886 0.052146 131.00000 -1.50000 H6B 2 0.254279 0.634116 0.040936 131.00000 -1.50000 H6C 2 0.271479 0.644116 0.010126 131.00000 -1.50000 AFIX 0 C23 1 0.667949 0.836783 0.465269 91.00000 0.05894 0.12902 = 0.06717 -0.01182 -0.00100 -0.01341 AFIX 3 H23A 2 0.653039 0.813903 0.467849 91.00000 -1.50000 H23B 2 0.667409 0.836483 0.438979 91.00000 -1.50000 H23C 2 0.694129 0.834263 0.484989 91.00000 -1.50000 AFIX 0 C22 1 0.655440 0.882210 0.508912 91.00000 0.06702 0.12411 = 0.08233 -0.00999 0.01870 -0.00241 AFIX 3 H22A 2 0.646320 0.909760 0.510252 91.00000 -1.50000 H22B 2 0.640910 0.862320 0.516332 91.00000 -1.50000 H22C 2 0.682260 0.880150 0.526982 91.00000 -1.50000 AFIX 0 PART 0 C47 1 0.541991 0.636899 0.422894 11.00000 0.06581 0.06570 = 0.06588 -0.02541 -0.00346 -0.01310 PART 1 C100 1 0.216682 0.696579 0.393388 121.00000 0.14206 0.12409 = 0.14569 0.00684 0.09859 0.02456 AFIX 3 H10D 2 0.199362 0.707309 0.367718 121.00000 -1.50000 H10E 2 0.240842 0.711089 0.402598 121.00000 -1.50000 H10F 2 0.205652 0.700469 0.412198 121.00000 -1.50000 AFIX 0 PART 0 C06C 1 0.448281 0.938623 0.440190 11.00000 0.14925 0.18589 = 0.17260 -0.05185 0.06226 0.01223 AFIX 3 H06A 2 0.423011 0.933793 0.419280 11.00000 -1.50000 H06B 2 0.459321 0.912653 0.452660 11.00000 -1.50000 H06C 2 0.446411 0.957043 0.459790 11.00000 -1.50000 AFIX 0 PART 1 C2 1 0.287629 0.563286 0.043305 131.00000 0.12376 0.14726 = 0.11219 -0.02032 0.02890 0.01333 AFIX 3 H2A 2 0.269929 0.563926 0.015495 131.00000 -1.50000 H2B 2 0.273959 0.556256 0.059115 131.00000 -1.50000 H2C 2 0.307229 0.542826 0.047405 131.00000 -1.50000 AFIX 0 C52 1 0.423700 1.185378 0.303000 51.00000 0.15344 0.08111 = 0.10748 -0.01968 0.03170 -0.01427 AFIX 3 H52A 2 0.410120 1.176568 0.318420 51.00000 -1.50000 H52B 2 0.450370 1.177648 0.316710 51.00000 -1.50000 H52C 2 0.421710 1.215028 0.299720 51.00000 -1.50000 AFIX 0 PART 0 C16 1 0.257491 1.011076 0.068137 11.00000 0.16098 0.16640 = 0.17070 0.05153 0.00288 -0.00310 AFIX 3 H16A 2 0.273631 1.035126 0.078197 11.00000 -1.50000 H16B 2 0.268641 0.992876 0.055247 11.00000 -1.50000 H16C 2 0.232311 1.019626 0.049197 11.00000 -1.50000 AFIX 0 PART 1 C50 1 0.363176 1.174426 0.250891 51.00000 0.16344 0.09308 = 0.11718 -0.00967 0.02279 -0.01763 AFIX 3 H50A 2 0.347046 1.161926 0.225631 51.00000 -1.50000 H50B 2 0.355996 1.164086 0.271231 51.00000 -1.50000 H50C 2 0.359966 1.204086 0.248921 51.00000 -1.50000 AFIX 0 C104 1 0.576580 1.093015 0.438663 101.00000 0.12393 0.12737 = 0.13671 -0.03844 0.03030 -0.03784 AFIX 3 H10G 2 0.551330 1.105185 0.429083 101.00000 -1.50000 H10H 2 0.578550 1.070575 0.456593 101.00000 -1.50000 H10I 2 0.595640 1.113725 0.452573 101.00000 -1.50000 AFIX 0 C69 1 0.308284 0.820578 0.507630 61.00000 0.11785 0.18200 = 0.11231 0.03160 0.08011 0.03717 AFIX 3 H69A 2 0.331264 0.834458 0.525780 61.00000 -1.50000 H69B 2 0.289674 0.820237 0.518750 61.00000 -1.50000 H69C 2 0.314434 0.792527 0.503480 61.00000 -1.50000 AFIX 0 C11 1 0.578309 1.108439 0.372390 101.00000 0.13531 0.09373 = 0.13542 -0.03651 0.05651 -0.06127 AFIX 3 H11A 2 0.552299 1.118609 0.362290 101.00000 -1.50000 H11B 2 0.595969 1.130979 0.384160 101.00000 -1.50000 H11C 2 0.582819 1.096619 0.350800 101.00000 -1.50000 AFIX 0 PART 0 C48 1 0.353701 0.412319 0.139478 11.00000 0.14104 0.13786 = 0.09948 -0.05133 0.03043 -0.04770 C61 1 0.432132 0.389029 0.306867 11.00000 0.10409 0.08315 = 0.08832 0.00220 0.02436 -0.00316 AFIX 43 H61 2 0.409789 0.373787 0.292627 11.00000 -1.20000 AFIX 0 C016 1 0.500000 0.516279 0.250000 10.50000 0.03045 0.07244 = 0.06686 0.00000 0.00318 0.00000 C017 1 0.401951 0.503163 0.230338 11.00000 0.04189 0.08336 = 0.06190 -0.01552 0.00834 0.00436 C020 1 0.299388 0.806128 0.269389 11.00000 0.05801 0.07031 = 0.05747 0.01063 0.00955 -0.00392 C021 1 0.259614 0.665198 0.241786 11.00000 0.04930 0.11227 = 0.04801 -0.00908 0.00901 0.00956 C21 1 0.188438 0.618649 0.145839 11.00000 0.10027 0.14365 = 0.11047 -0.00697 0.04042 -0.01513 C022 1 0.299441 0.852547 0.318020 11.00000 0.05591 0.07265 = 0.05616 0.01082 0.00063 0.00571 C023 1 0.297518 0.639242 0.333970 11.00000 0.08693 0.07683 = 0.05703 -0.01824 0.03591 -0.02046 C024 1 0.283512 0.627580 0.388266 11.00000 0.09241 0.08903 = 0.10162 -0.01292 0.05435 -0.02345 AFIX 43 H024 2 0.290231 0.616502 0.413683 11.00000 -1.20000 AFIX 0 C025 1 0.241793 0.664299 0.334178 11.00000 0.05248 0.12995 = 0.05701 -0.01681 0.01884 0.00052 AFIX 43 H025 2 0.218482 0.678426 0.321627 11.00000 -1.20000 AFIX 0 C026 1 0.402217 0.653232 0.402481 11.00000 0.07822 0.06315 = 0.04808 0.00722 0.01446 0.01469 C10 1 0.356029 0.880337 0.167328 11.00000 0.06010 0.08029 = 0.06021 -0.00669 0.00668 -0.01074 AFIX 23 H10J 2 0.380144 0.877182 0.190995 11.00000 -1.20000 H10K 2 0.361396 0.875441 0.144211 11.00000 -1.20000 AFIX 0 C27 1 0.465425 0.321552 0.327285 11.00000 0.14044 0.07938 = 0.12417 0.00208 0.00987 -0.01184 C028 1 0.393174 0.454621 0.280819 11.00000 0.06015 0.06530 = 0.08824 0.00163 0.01413 -0.00447 AFIX 23 H02F 2 0.391195 0.479686 0.294483 11.00000 -1.20000 H02G 2 0.371469 0.436857 0.277270 11.00000 -1.20000 AFIX 0 C029 1 0.366386 0.850383 0.412630 11.00000 0.06786 0.08116 = 0.06173 -0.01098 0.02126 -0.00635 C29 1 0.465389 0.369239 0.327488 11.00000 0.11551 0.07292 = 0.09881 0.00094 0.01432 -0.00559 C30 1 0.497412 0.391917 0.345382 11.00000 0.10654 0.06964 = 0.09758 -0.00025 0.01140 -0.00021 AFIX 43 H30 2 0.520980 0.378333 0.358222 11.00000 -1.20000 AFIX 0 C030 1 0.329753 0.866422 0.392503 11.00000 0.09119 0.10226 = 0.04274 -0.01170 0.02920 -0.00480 C31 1 0.594716 0.709547 0.510683 11.00000 0.08367 0.15644 = 0.10250 -0.03151 -0.02161 0.02515 C032 1 0.333214 0.632019 0.164325 11.00000 0.04725 0.08341 = 0.05526 -0.00803 0.01167 -0.00409 C033 1 0.318864 0.846933 0.449812 11.00000 0.08172 0.18302 = 0.05094 -0.01143 0.02853 0.01323 C034 1 0.496714 0.433952 0.345454 11.00000 0.10256 0.06051 = 0.06665 0.00341 0.01600 -0.00258 C035 1 0.485918 1.020778 0.350182 11.00000 0.05501 0.08322 = 0.06088 -0.00421 0.00660 -0.01043 C036 1 0.535689 0.456700 0.361480 11.00000 0.06980 0.06835 = 0.08008 -0.00665 -0.00394 0.00032 AFIX 23 H03N 2 0.538570 0.468143 0.338544 11.00000 -1.20000 H03O 2 0.555663 0.435827 0.373143 11.00000 -1.20000 AFIX 0 C037 1 0.374618 0.579415 0.161531 11.00000 0.05665 0.07870 = 0.04765 -0.00762 0.01697 -0.00069 C106 1 0.325835 0.606834 0.100344 11.00000 0.05226 0.09708 = 0.04770 -0.01379 0.00423 -0.00148 C039 1 0.388619 1.029117 0.193453 11.00000 0.07029 0.07417 = 0.06912 0.00993 0.01119 -0.00320 AFIX 23 H03P 2 0.412853 1.016905 0.196376 11.00000 -1.20000 H03Q 2 0.381728 1.049692 0.172296 11.00000 -1.20000 AFIX 0 C39 1 0.504194 0.652359 0.413281 11.00000 0.06311 0.10989 = 0.08160 0.00375 0.00304 -0.00175 C40 1 0.496134 0.685658 0.431340 11.00000 0.08875 0.06377 = 0.06025 -0.00680 0.00759 0.00777 C040 1 0.415410 0.804720 0.464225 11.00000 0.08448 0.12408 = 0.06851 0.01173 0.03184 0.01211 AFIX 23 H04I 2 0.411073 0.780470 0.447197 11.00000 -1.20000 H04K 2 0.419241 0.794693 0.490470 11.00000 -1.20000 AFIX 0 C041 1 0.562602 1.004210 0.374428 11.00000 0.06035 0.12008 = 0.08246 -0.02517 0.01260 -0.02812 AFIX 43 H041 2 0.588586 0.997441 0.383454 11.00000 -1.20000 AFIX 0 C042 1 0.375419 0.436372 0.208954 11.00000 0.05766 0.11195 = 0.09227 -0.00031 0.02002 -0.01517 AFIX 43 H042 2 0.366929 0.411172 0.214757 11.00000 -1.20000 AFIX 0 C043 1 0.314854 0.632615 0.123162 11.00000 0.04490 0.11417 = 0.06963 -0.01765 0.01442 0.00449 AFIX 43 H043 2 0.294477 0.651000 0.110548 11.00000 -1.20000 AFIX 0 C044 1 0.177924 0.850727 0.256136 11.00000 0.04810 0.12212 = 0.17584 0.01929 0.02530 0.01598 AFIX 3 H04M 2 0.189534 0.868047 0.279486 11.00000 -1.50000 H04N 2 0.180434 0.863827 0.233976 11.00000 -1.50000 H04O 2 0.151094 0.846837 0.249856 11.00000 -1.50000 AFIX 0 C045 1 0.226459 0.647970 0.213509 11.00000 0.05430 0.17973 = 0.04312 -0.00571 0.01238 0.01137 AFIX 43 H045 2 0.205021 0.646160 0.219213 11.00000 -1.20000 AFIX 0 C047 1 0.317813 0.883988 0.352387 11.00000 0.07398 0.09007 = 0.09280 -0.01344 0.04524 0.00454 AFIX 23 H04P 2 0.340190 0.896237 0.350576 11.00000 -1.20000 H04Q 2 0.299454 0.906167 0.348816 11.00000 -1.20000 AFIX 0 C048 1 0.222948 0.653493 0.389922 11.00000 0.08694 0.11756 = 0.08686 -0.00792 0.04169 0.00209 C049 1 0.382233 0.480464 0.163015 11.00000 0.08492 0.09810 = 0.06348 -0.01702 0.02007 -0.01982 AFIX 43 H049 2 0.378564 0.486484 0.136940 11.00000 -1.20000 AFIX 0 C050 1 0.181210 0.781783 0.230321 11.00000 0.03370 0.14133 = 0.15481 -0.01011 -0.00597 -0.00164 AFIX 3 H05J 2 0.183540 0.794293 0.207781 11.00000 -1.50000 H05K 2 0.194450 0.755553 0.236311 11.00000 -1.50000 H05L 2 0.154450 0.777483 0.224071 11.00000 -1.50000 AFIX 0 C051 1 0.322106 1.004544 0.154248 11.00000 0.09141 0.07273 = 0.10231 0.00017 -0.02400 0.00173 AFIX 43 H051 2 0.314365 1.032266 0.151185 11.00000 -1.20000 AFIX 0 PART 1 C68 1 0.424697 0.716182 0.537118 71.00000 0.14085 0.12076 = 0.08308 -0.01615 0.05592 0.00890 AFIX 3 H68A 2 0.400887 0.731402 0.526928 71.00000 -1.50000 H68B 2 0.436257 0.717182 0.565858 71.00000 -1.50000 H68C 2 0.441907 0.728352 0.527288 71.00000 -1.50000 AFIX 0 PART 0 C055 1 0.475448 0.954816 0.424402 11.00000 0.09024 0.20343 = 0.07697 -0.00516 0.02702 0.00799 AFIX 13 H055 2 0.464041 0.980471 0.409853 11.00000 -1.20000 AFIX 0 C056 1 0.195524 0.787178 0.300067 11.00000 0.08011 0.16688 = 0.14197 0.01702 0.05105 -0.00837 AFIX 3 H05M 2 0.208174 0.760638 0.304507 11.00000 -1.50000 H05N 2 0.206874 0.803618 0.324007 11.00000 -1.50000 H05O 2 0.168574 0.783178 0.293207 11.00000 -1.50000 AFIX 0 C14 1 0.583874 1.074323 0.405283 11.00000 0.13773 0.13991 = 0.10147 -0.03687 0.02064 -0.02689 C059 1 0.641304 0.474177 0.503668 11.00000 0.07709 0.12340 = 0.11442 0.03607 0.01542 0.00942 AFIX 3 H05P 2 0.633564 0.450187 0.486598 11.00000 -1.50000 H05Q 2 0.655544 0.492767 0.494538 11.00000 -1.50000 H05R 2 0.657284 0.465657 0.530648 11.00000 -1.50000 AFIX 0 PART 1 C90 1 0.186762 0.631018 0.366183 121.00000 0.11706 0.09939 = 0.18858 0.01058 0.10455 0.02249 AFIX 3 H90A 2 0.191782 0.601668 0.367413 121.00000 -1.50000 H90B 2 0.176692 0.640148 0.338823 121.00000 -1.50000 H90C 2 0.168262 0.636658 0.376803 121.00000 -1.50000 AFIX 0 C38 1 0.416619 1.184268 0.233297 51.00000 0.15210 0.08134 = 0.11992 0.00245 0.03028 -0.03174 AFIX 3 H38A 2 0.442249 1.175928 0.237797 51.00000 -1.50000 H38B 2 0.398459 1.173458 0.208047 51.00000 -1.50000 H38C 2 0.415099 1.214088 0.232937 51.00000 -1.50000 AFIX 0 C102 1 0.676178 0.911474 0.458939 91.00000 0.06680 0.11856 = 0.08525 -0.00091 0.00319 -0.01429 AFIX 3 H10L 2 0.674788 0.904594 0.433019 91.00000 -1.50000 H10M 2 0.665348 0.938634 0.457999 91.00000 -1.50000 H10N 2 0.702648 0.911394 0.478219 91.00000 -1.50000 AFIX 0 C77 1 0.395926 0.647107 0.535141 71.00000 0.15917 0.14117 = 0.10204 0.00405 0.06462 -0.00285 AFIX 3 H77A 2 0.405966 0.644837 0.563751 71.00000 -1.50000 H77B 2 0.370566 0.659077 0.524801 71.00000 -1.50000 H77C 2 0.394586 0.619946 0.523751 71.00000 -1.50000 AFIX 0 PART 0 C85 1 0.279602 0.753776 0.077921 11.00000 0.16413 0.20950 = 0.08155 -0.03264 0.02601 -0.06964 AFIX 3 H85A 2 0.295972 0.774156 0.073911 11.00000 -1.50000 H85B 2 0.295232 0.732526 0.095721 11.00000 -1.50000 H85C 2 0.263152 0.741536 0.052651 11.00000 -1.50000 AFIX 0 PART 2 C55 1 0.380779 0.378480 0.150462 41.00000 0.15223 0.15200 = 0.10175 -0.04081 0.03089 -0.04309 AFIX 3 H55A 2 0.403529 0.390040 0.149462 41.00000 -1.50000 H55B 2 0.387379 0.366190 0.176272 41.00000 -1.50000 H55C 2 0.370119 0.357570 0.130092 41.00000 -1.50000 AFIX 0 C57 1 0.349930 0.423773 0.100605 41.00000 0.13730 0.13737 = 0.08042 -0.06437 0.03512 -0.05059 AFIX 3 H57A 2 0.334030 0.448213 0.092595 41.00000 -1.50000 H57B 2 0.374770 0.429823 0.101325 41.00000 -1.50000 H57C 2 0.337940 0.401773 0.081785 41.00000 -1.50000 AFIX 0 C59 1 0.320464 0.391404 0.142314 41.00000 0.15357 0.15826 = 0.11150 -0.04236 0.02361 -0.06753 AFIX 3 H59A 2 0.330724 0.375664 0.166744 41.00000 -1.50000 H59B 2 0.299704 0.408634 0.141634 41.00000 -1.50000 H59C 2 0.311014 0.372704 0.119894 41.00000 -1.50000 AFIX 0 C62 1 0.446968 0.308145 0.284574 21.00000 0.16311 0.08884 = 0.13386 -0.00818 0.01055 0.00296 AFIX 3 H62A 2 0.420748 0.317305 0.275654 21.00000 -1.50000 H62B 2 0.457758 0.319745 0.267564 21.00000 -1.50000 H62C 2 0.447598 0.278325 0.283424 21.00000 -1.50000 AFIX 0 C63 1 0.506200 0.304826 0.344540 21.00000 0.15799 0.06879 = 0.13777 -0.00384 0.00835 -0.01410 AFIX 3 H63A 2 0.520420 0.315196 0.330310 21.00000 -1.50000 H63B 2 0.518810 0.313236 0.372100 21.00000 -1.50000 H63C 2 0.505120 0.275006 0.342970 21.00000 -1.50000 AFIX 0 C65 1 0.444086 0.306780 0.348119 21.00000 0.16310 0.09269 = 0.13387 0.00699 0.02947 -0.02440 AFIX 3 H65A 2 0.456686 0.316940 0.375099 21.00000 -1.50000 H65B 2 0.417906 0.316550 0.336139 21.00000 -1.50000 H65C 2 0.444276 0.276920 0.348339 21.00000 -1.50000 AFIX 0 PART 1 C32 1 0.580505 0.747233 0.525796 31.00000 0.10764 0.16396 = 0.11113 -0.05445 -0.03990 0.00137 AFIX 3 H32A 2 0.574875 0.764033 0.502446 31.00000 -1.50000 H32B 2 0.558305 0.746303 0.531606 31.00000 -1.50000 H32C 2 0.601875 0.759033 0.548186 31.00000 -1.50000 AFIX 0 C34 1 0.621129 0.728883 0.494177 31.00000 0.08451 0.12889 = 0.10872 -0.02280 -0.04074 0.01209 AFIX 3 H34A 2 0.606339 0.746353 0.471757 31.00000 -1.50000 H34B 2 0.633319 0.707283 0.485677 31.00000 -1.50000 H34C 2 0.640489 0.745253 0.514657 31.00000 -1.50000 AFIX 0 C36 1 0.615854 0.678955 0.541208 31.00000 0.10818 0.16438 = 0.10664 -0.02501 -0.01280 0.00199 AFIX 3 H36A 2 0.599704 0.663975 0.550728 31.00000 -1.50000 H36B 2 0.626994 0.659925 0.528968 31.00000 -1.50000 H36C 2 0.636054 0.692735 0.563288 31.00000 -1.50000 AFIX 0 PART 2 CL3 3 0.364680 1.000278 0.365684 10.75000 0.14649 0.18482 = 0.21520 -0.08667 0.04316 0.02721 PART 1 C56 1 0.369064 0.407231 0.110844 -41.00000 0.13451 0.13888 = 0.08933 -0.05851 0.04719 -0.04909 AFIX 3 H56A 2 0.363954 0.433361 0.096934 -41.00000 -1.50000 H56B 2 0.396134 0.401051 0.121134 -41.00000 -1.50000 H56C 2 0.354584 0.385641 0.092694 -41.00000 -1.50000 AFIX 0 C58 1 0.315082 0.429976 0.111021 -41.00000 0.15335 0.15407 = 0.11078 -0.04961 0.01574 -0.05992 AFIX 3 H58A 2 0.297772 0.436106 0.123051 -41.00000 -1.50000 H58B 2 0.320132 0.454926 0.099741 -41.00000 -1.50000 H58C 2 0.303572 0.409626 0.090291 -41.00000 -1.50000 AFIX 0 C60 1 0.343494 0.374052 0.152601 -41.00000 0.14132 0.15046 = 0.10577 -0.04060 0.03685 -0.04405 AFIX 3 H60A 2 0.366954 0.363342 0.173141 -41.00000 -1.50000 H60B 2 0.326234 0.381962 0.164171 -41.00000 -1.50000 H60C 2 0.331564 0.352972 0.132671 -41.00000 -1.50000 AFIX 0 C64 1 0.476605 0.307532 0.370375 -21.00000 0.15313 0.08542 = 0.13214 0.00006 0.01641 -0.02189 AFIX 3 H64A 2 0.501295 0.319742 0.386195 -21.00000 -1.50000 H64B 2 0.458065 0.317632 0.379465 -21.00000 -1.50000 H64C 2 0.478445 0.277812 0.373085 -21.00000 -1.50000 AFIX 0 C95 1 0.178675 0.633985 0.107541 111.00000 0.10445 0.14813 = 0.11106 -0.01489 0.02401 -0.01067 AFIX 3 H95A 2 0.175205 0.663615 0.106221 111.00000 -1.50000 H95B 2 0.198635 0.626855 0.099341 111.00000 -1.50000 H95C 2 0.155005 0.620775 0.090071 111.00000 -1.50000 AFIX 0 C96 1 0.197727 0.571767 0.137123 111.00000 0.10931 0.14924 = 0.11229 -0.01399 0.02999 -0.02737 AFIX 3 H96A 2 0.219517 0.571057 0.130613 111.00000 -1.50000 H96B 2 0.203587 0.556327 0.161303 111.00000 -1.50000 H96C 2 0.175777 0.559577 0.115653 111.00000 -1.50000 AFIX 0 C93 1 0.157997 0.613457 0.162924 111.00000 0.07293 0.12784 = 0.10432 -0.04237 0.03965 -0.01456 AFIX 3 H93A 2 0.133307 0.624417 0.145104 111.00000 -1.50000 H93B 2 0.166367 0.626627 0.188624 111.00000 -1.50000 H93C 2 0.155887 0.584007 0.165814 111.00000 -1.50000 AFIX 0 C25 1 0.429838 0.299559 0.308003 -21.00000 0.15973 0.08889 = 0.13917 0.00316 0.00632 -0.01637 AFIX 3 H25A 2 0.417918 0.306189 0.325573 -21.00000 -1.50000 H25B 2 0.413148 0.307909 0.281193 -21.00000 -1.50000 H25C 2 0.435888 0.270109 0.308593 -21.00000 -1.50000 AFIX 0 C28 1 0.485300 0.310350 0.301800 -21.00000 0.16164 0.08199 = 0.14122 0.00133 0.00673 -0.01059 AFIX 3 H28A 2 0.462400 0.323040 0.282070 -21.00000 -1.50000 H28B 2 0.507610 0.324640 0.302520 -21.00000 -1.50000 H28C 2 0.486280 0.281690 0.294980 -21.00000 -1.50000 AFIX 0 PART 2 C33 1 0.606608 0.754263 0.516410 -31.00000 0.09503 0.15707 = 0.11493 -0.02932 -0.02551 0.01384 AFIX 3 H33A 2 0.587398 0.770113 0.495280 -31.00000 -1.50000 H33B 2 0.631288 0.758403 0.516000 -31.00000 -1.50000 H33C 2 0.607768 0.763263 0.541740 -31.00000 -1.50000 AFIX 0 C35 1 0.623806 0.677223 0.529214 -31.00000 0.10008 0.16349 = 0.09967 -0.02633 -0.01453 0.01172 AFIX 3 H35A 2 0.611166 0.655183 0.536634 -31.00000 -1.50000 H35B 2 0.631046 0.667553 0.508714 -31.00000 -1.50000 H35C 2 0.646446 0.685733 0.552214 -31.00000 -1.50000 AFIX 0 C37 1 0.579225 0.705762 0.543007 -31.00000 0.10238 0.16013 = 0.10526 -0.04014 -0.03321 0.01002 AFIX 3 H37A 2 0.556836 0.723132 0.530687 -31.00000 -1.50000 H37B 2 0.572006 0.679892 0.550937 -31.00000 -1.50000 H37C 2 0.598016 0.719572 0.566157 -31.00000 -1.50000 AFIX 0 PART 1 C73 1 0.455392 0.649019 0.546059 71.00000 0.17959 0.13712 = 0.10427 -0.00188 0.05834 -0.01647 AFIX 3 H73A 2 0.473482 0.662289 0.538009 71.00000 -1.50000 H73B 2 0.464042 0.651999 0.574479 71.00000 -1.50000 H73C 2 0.453562 0.620019 0.539299 71.00000 -1.50000 AFIX 0 PART 2 C49 1 0.398133 1.180542 0.223898 -51.00000 0.14920 0.07686 = 0.12149 0.00531 0.02071 -0.02073 AFIX 3 H49A 2 0.416243 1.172611 0.213418 -51.00000 -1.50000 H49B 2 0.372823 1.171082 0.206138 -51.00000 -1.50000 H49C 2 0.397963 1.210292 0.226208 -51.00000 -1.50000 AFIX 0 C53 1 0.383068 1.182934 0.285432 -51.00000 0.16313 0.09271 = 0.11866 -0.01363 0.02350 -0.02353 AFIX 3 H53A 2 0.358518 1.172054 0.282082 -51.00000 -1.50000 H53B 2 0.402548 1.174494 0.311002 -51.00000 -1.50000 H53C 2 0.381828 1.212764 0.284102 -51.00000 -1.50000 AFIX 0 C54 1 0.449029 1.178190 0.284731 -51.00000 0.15431 0.07836 = 0.11910 -0.00900 0.03248 -0.03299 AFIX 3 H54A 2 0.458539 1.167820 0.311651 -51.00000 -1.50000 H54B 2 0.463729 1.166290 0.271681 -51.00000 -1.50000 H54C 2 0.451469 1.207930 0.285261 -51.00000 -1.50000 AFIX 0 O2 4 0.462657 0.577287 0.402350 -81.00000 0.12404 0.12983 = 0.12656 0.00116 0.04716 -0.00194 C80 1 0.285015 0.551921 0.252848 81.00000 0.07037 0.11146 = 0.11477 -0.00689 0.06542 -0.01932 AFIX 3 H80A 2 0.280735 0.579561 0.241988 81.00000 -1.50000 H80B 2 0.260646 0.538501 0.246178 81.00000 -1.50000 H80C 2 0.299056 0.553281 0.281468 81.00000 -1.50000 AFIX 0 C79 1 0.307196 0.533396 0.232347 81.00000 0.11392 0.13529 = 0.13019 -0.00288 0.05351 -0.00097 AFIX 13 H79 2 0.318598 0.507945 0.247304 81.00000 -1.20000 AFIX 0 C78 1 0.296563 0.522955 0.189675 81.00000 0.09102 0.14065 = 0.13659 -0.00387 0.03501 0.00109 AFIX 3 H78A 2 0.272833 0.507535 0.179405 81.00000 -1.50000 H78B 2 0.292903 0.548615 0.175215 81.00000 -1.50000 H78C 2 0.316253 0.506855 0.186535 81.00000 -1.50000 AFIX 0 O1 4 0.339447 0.561322 0.240415 81.00000 0.01854 0.06491 = 0.05978 -0.03265 0.00890 -0.01856 C41 1 0.255144 0.866600 0.448484 -61.00000 0.10014 0.17900 = 0.12065 0.01982 0.07010 0.05714 AFIX 3 H41A 2 0.245364 0.874040 0.467684 -61.00000 -1.50000 H41B 2 0.262004 0.891360 0.438414 -61.00000 -1.50000 H41C 2 0.235684 0.851700 0.426724 -61.00000 -1.50000 AFIX 0 C70 1 0.279896 0.796522 0.458385 -61.00000 0.11325 0.20216 = 0.13449 0.03821 0.06128 0.03149 AFIX 3 H70A 2 0.274296 0.786042 0.479745 -61.00000 -1.50000 H70B 2 0.257076 0.795052 0.433625 -61.00000 -1.50000 H70C 2 0.299936 0.780072 0.456345 -61.00000 -1.50000 AFIX 0 C74 1 0.308733 0.873156 0.506025 -61.00000 0.11183 0.15056 = 0.10776 0.01063 0.07157 0.03335 AFIX 3 H74A 2 0.319093 0.897986 0.499905 -61.00000 -1.50000 H74B 2 0.290113 0.880466 0.516025 -61.00000 -1.50000 H74C 2 0.329233 0.857416 0.525975 -61.00000 -1.50000 AFIX 0 C88 1 0.417895 0.639933 0.546918 -71.00000 0.16128 0.13943 = 0.10099 0.01220 0.06214 -0.01471 AFIX 3 H88A 2 0.443205 0.638323 0.568508 -71.00000 -1.50000 H88B 2 0.399265 0.644763 0.557578 -71.00000 -1.50000 H88C 2 0.412015 0.614253 0.532218 -71.00000 -1.50000 AFIX 0 C67 1 0.440900 0.709421 0.539417 -71.00000 0.13866 0.12307 = 0.09534 -0.01979 0.05866 0.01096 AFIX 3 H67A 2 0.427760 0.731551 0.521237 -71.00000 -1.50000 H67B 2 0.444510 0.716911 0.565987 -71.00000 -1.50000 H67C 2 0.465550 0.704791 0.539117 -71.00000 -1.50000 AFIX 0 C87 1 0.377774 0.693582 0.513072 -71.00000 0.16910 0.13649 = 0.09484 -0.00368 0.05147 -0.01066 AFIX 3 H87A 2 0.379214 0.703801 0.538132 -71.00000 -1.50000 H87B 2 0.376714 0.716611 0.496062 -71.00000 -1.50000 H87C 2 0.355004 0.676871 0.500312 -71.00000 -1.50000 AFIX 0 PART 0 C81 1 0.478193 0.510436 0.430223 -81.00000 0.06802 0.12836 = 0.10762 0.01416 0.05060 0.00396 AFIX 3 H81A 2 0.451683 0.503916 0.413613 -81.00000 -1.50000 H81B 2 0.492913 0.508506 0.414683 -81.00000 -1.50000 H81C 2 0.488233 0.491156 0.452153 -81.00000 -1.50000 AFIX 0 C82 1 0.495154 0.576873 0.476189 -81.00000 0.08890 0.12000 = 0.16518 0.00765 0.09771 -0.01743 AFIX 3 H82A 2 0.515644 0.594323 0.476499 -81.00000 -1.50000 H82B 2 0.475174 0.593873 0.477729 -81.00000 -1.50000 H82C 2 0.505014 0.558303 0.498699 -81.00000 -1.50000 AFIX 0 C66 1 0.480423 0.553552 0.440212 -81.00000 0.11543 0.13158 = 0.12797 0.01127 0.06027 -0.00388 AFIX 13 H66 2 0.455315 0.551778 0.441287 -81.00000 -1.20000 AFIX 0 PART 1 CL2 3 0.307702 0.986901 0.273033 10.25000 0.13043 0.15607 = 0.21787 -0.04378 -0.03265 0.09237 PART 2 C26 1 0.678279 0.877304 0.452258 -91.00000 0.06683 0.12947 = 0.07702 -0.00449 0.00626 -0.00162 AFIX 3 H26A 2 0.674409 0.854744 0.433878 -91.00000 -1.50000 H26B 2 0.675089 0.903284 0.438318 -91.00000 -1.50000 H26C 2 0.703849 0.875774 0.473398 -91.00000 -1.50000 AFIX 0 C24 1 0.655735 0.921310 0.493946 -91.00000 0.05970 0.12562 = 0.08080 -0.00469 0.01109 -0.00565 AFIX 3 H24A 2 0.651495 0.944170 0.475796 -91.00000 -1.50000 H24B 2 0.637045 0.922220 0.504926 -91.00000 -1.50000 H24C 2 0.681205 0.923240 0.515246 -91.00000 -1.50000 AFIX 0 C19 1 0.659007 0.850754 0.503391 -91.00000 0.06566 0.11713 = 0.07766 -0.00468 0.01564 -0.01384 AFIX 3 H19A 2 0.643547 0.860534 0.516471 -91.00000 -1.50000 H19B 2 0.651596 0.822804 0.494141 -91.00000 -1.50000 H19C 2 0.685746 0.851244 0.521941 -91.00000 -1.50000 AFIX 0 C103 1 0.593652 1.063072 0.448807 -101.00000 0.11463 0.11902 = 0.12880 -0.04985 0.02203 -0.05685 AFIX 3 H10O 2 0.613462 1.080933 0.466957 -101.00000 -1.50000 H10P 2 0.602142 1.034662 0.453717 -101.00000 -1.50000 H10Q 2 0.570602 1.066312 0.452817 -101.00000 -1.50000 AFIX 0 C12 1 0.623080 1.073228 0.406774 -101.00000 0.09665 0.11386 = 0.11084 -0.00552 0.04156 -0.05750 AFIX 3 H12A 2 0.634230 1.100448 0.409444 -101.00000 -1.50000 H12B 2 0.640260 1.055568 0.427754 -101.00000 -1.50000 H12C 2 0.618960 1.061698 0.381244 -101.00000 -1.50000 AFIX 0 C105 1 0.564585 1.115430 0.412870 -101.00000 0.12711 0.11333 = 0.14042 -0.02668 0.04467 -0.06943 AFIX 3 H10R 2 0.553705 1.111700 0.431830 -101.00000 -1.50000 H10S 2 0.544315 1.121060 0.386890 -101.00000 -1.50000 H10T 2 0.582305 1.138350 0.421060 -101.00000 -1.50000 AFIX 0 C97 1 0.188086 0.594239 0.115413 -111.00000 0.10358 0.13374 = 0.09432 -0.03076 0.02481 -0.02914 AFIX 3 H97A 2 0.192456 0.619859 0.104603 -111.00000 -1.50000 H97B 2 0.206666 0.573919 0.115923 -111.00000 -1.50000 H97C 2 0.162556 0.584289 0.098953 -111.00000 -1.50000 AFIX 0 C91 1 0.162541 0.592174 0.160747 -111.00000 0.08657 0.11730 = 0.11070 -0.03413 0.01767 -0.00734 AFIX 3 H91A 2 0.139741 0.598634 0.164447 -111.00000 -1.50000 H91B 2 0.156141 0.573004 0.138887 -111.00000 -1.50000 H91C 2 0.181451 0.579854 0.184757 -111.00000 -1.50000 AFIX 0 C94 1 0.166893 0.657820 0.122626 -111.00000 0.11915 0.16266 = 0.13868 -0.01644 -0.02691 -0.00619 AFIX 3 H94A 2 0.159874 0.674890 0.139876 -111.00000 -1.50000 H94B 2 0.144033 0.649510 0.099776 -111.00000 -1.50000 H94C 2 0.183364 0.673310 0.113866 -111.00000 -1.50000 AFIX 0 C101 1 0.199870 0.615850 0.372231 -121.00000 0.11469 0.10430 = 0.19292 0.02699 0.10647 0.01450 AFIX 3 H10U 2 0.173890 0.623680 0.354871 -121.00000 -1.50000 H10V 2 0.199760 0.598600 0.393451 -121.00000 -1.50000 H10W 2 0.210930 0.600710 0.357161 -121.00000 -1.50000 AFIX 0 C99 1 0.251046 0.670658 0.430468 -121.00000 0.14042 0.12852 = 0.13254 0.01028 0.08001 0.01814 AFIX 3 H99A 2 0.245966 0.657708 0.451218 -121.00000 -1.50000 H99B 2 0.248326 0.700258 0.431588 -121.00000 -1.50000 H99C 2 0.276836 0.664148 0.434218 -121.00000 -1.50000 AFIX 0 C84 1 0.190895 0.681168 0.375306 -121.00000 0.12604 0.11542 = 0.16730 0.00171 0.10796 0.01547 AFIX 3 H84A 2 0.192715 0.699248 0.396766 -121.00000 -1.50000 H84B 2 0.167075 0.665968 0.365866 -121.00000 -1.50000 H84C 2 0.191635 0.697448 0.353796 -121.00000 -1.50000 AFIX 0 C5 1 0.318950 0.647644 0.048769 -131.00000 0.10005 0.16599 = 0.06853 0.01267 0.02142 0.03491 AFIX 3 H5A 2 0.346590 0.649004 0.062279 -131.00000 -1.50000 H5B 2 0.307950 0.668584 0.059359 -131.00000 -1.50000 H5C 2 0.310870 0.652324 0.020629 -131.00000 -1.50000 AFIX 0 C111 1 0.270497 0.579310 0.047779 -131.00000 0.12468 0.13251 = 0.11476 -0.01881 0.03890 0.01144 AFIX 3 H11D 2 0.278487 0.557580 0.067519 -131.00000 -1.50000 H11E 2 0.260097 0.567230 0.021479 -131.00000 -1.50000 H11F 2 0.251107 0.596040 0.050809 -131.00000 -1.50000 AFIX 0 C3 1 0.325695 0.577456 0.038590 -131.00000 0.10449 0.15234 = 0.09770 -0.00548 0.03607 0.02306 AFIX 3 H3A 2 0.318454 0.583856 0.010890 -131.00000 -1.50000 H3B 2 0.318534 0.549296 0.040950 -131.00000 -1.50000 H3C 2 0.353084 0.580616 0.053340 -131.00000 -1.50000 AFIX 0 HKLF 4 REM 230411h_0m_a.res in C2/c REM wR2 = 0.3742, GooF = S = 1.118, Restrained GooF = 1.114 for all data REM R1 = 0.1329 for 13036 Fo > 4sig(Fo) and 0.1794 for all 23005 data REM 2481 parameters refined using 917 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.152, deepest hole -0.526, 1-sigma level 0.114 Q1 1 0.3210 0.7162 0.4786 11.00000 0.05 1.15 Q2 1 0.5203 0.5433 0.5173 11.00000 0.05 1.15 Q3 1 0.2475 0.5363 0.2534 11.00000 0.05 1.03 Q4 1 0.4850 0.5790 0.4587 11.00000 0.05 0.89 Q5 1 0.3588 0.5558 0.2782 11.00000 0.05 0.89 Q6 1 0.5050 0.6030 0.5008 11.00000 0.05 0.80 Q7 1 0.3350 0.5209 0.3173 11.00000 0.05 0.71 Q8 1 0.2820 0.5361 0.1406 11.00000 0.05 0.71 Q9 1 0.2989 0.5189 0.1591 11.00000 0.05 0.67 Q10 1 0.3210 0.9988 0.2549 11.00000 0.05 0.63 Q11 1 0.4300 0.6280 0.2525 11.00000 0.05 0.59 Q12 1 0.4166 0.9935 0.4177 11.00000 0.05 0.58 Q13 1 0.3567 0.6543 0.2372 11.00000 0.05 0.57 Q14 1 0.2767 0.4834 0.1860 11.00000 0.05 0.56 Q15 1 0.2400 1.0216 0.1591 11.00000 0.05 0.56 Q16 1 0.3027 0.9783 0.2982 11.00000 0.05 0.52 Q17 1 0.3328 0.8575 0.2590 11.00000 0.05 0.47 Q18 1 0.5014 0.8414 0.5809 11.00000 0.05 0.44 Q19 1 0.3962 0.9668 0.4027 11.00000 0.05 0.42 Q20 1 0.4017 0.6821 0.5199 11.00000 0.05 0.42 Q21 1 0.2804 0.5747 0.2579 11.00000 0.05 0.41 Q22 1 0.3259 0.5544 0.2424 11.00000 0.05 0.41 Q23 1 0.4794 0.6453 0.5484 11.00000 0.05 0.40 Q24 1 0.4861 0.8154 0.5164 11.00000 0.05 0.40 Q25 1 0.2182 0.9558 0.1236 11.00000 0.05 0.39 Q26 1 0.7205 0.8000 0.5147 11.00000 0.05 0.38 Q27 1 0.5707 0.8241 0.5794 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-7.8047 -1.5030 28 0 2 7.0579 0.5741 28 0 4 9.0365 1.4174 28 0 6 -24.5758 -0.5793 28 0 8 5.4866 0.9450 28 0 10 6.3870 -0.7699 28 0 12 -0.7253 -0.8050 28 2 0 0.5345 0.9846 28 2 1 -21.5421 -1.2778 28 2 2 6.3201 -1.9183 28 2 3 -0.9158 0.7743 28 2 4 -4.6689 0.0489 28 2 5 14.6832 0.1265 28 2 6 5.1018 -0.3398 28 2 7 -15.4026 -0.9208 28 2 8 -5.7808 0.0274 28 2 9 -8.5489 -0.0499 28 2 10 -5.1634 -0.1525 28 2 11 6.0291 0.3448 28 2 12 15.5693 0.1780 28 4 0 1.1247 -2.6276 28 4 1 3.6285 -0.6178 28 4 2 18.0438 1.5075 28 4 3 8.5502 -0.5424 28 4 4 -3.9085 -0.3651 28 4 5 -15.9638 -0.6198 28 4 6 3.9907 -0.5162 28 4 7 8.1514 0.5733 28 4 8 -5.8511 0.3730 28 4 9 3.1069 0.4247 28 4 10 7.5620 -0.3980 28 4 11 8.1019 -0.7486 28 4 12 -5.1919 0.1612 28 6 0 -5.4508 0.8774 28 6 1 -11.7435 0.1012 28 6 2 -3.0189 -0.6612 28 6 3 -4.0330 0.0438 28 6 4 -4.3916 -0.1580 28 6 5 8.4846 0.3715 28 6 6 0.9844 0.4462 28 6 7 9.7348 -0.7602 28 6 8 -8.0315 -0.3038 28 6 9 -1.4718 -0.0870 28 6 10 -3.4556 0.5297 28 6 11 -8.3878 0.0281 28 8 0 4.2959 0.6000 28 8 1 2.9689 0.0813 28 8 2 8.7380 0.4958 28 8 3 15.5719 -0.2290 28 8 4 2.0030 -0.9569 28 8 5 -3.1511 -0.2168 28 8 6 -18.6312 0.0801 28 8 7 -0.7140 -0.3682 28 8 8 6.9158 -1.0995 28 8 9 6.0968 0.2077 28 8 10 5.4327 1.7904 28 8 11 -1.7856 -0.7435 28 10 0 -2.8339 -0.3028 28 10 1 10.1873 0.0833 28 10 2 -3.6925 -0.1679 28 10 3 -3.1647 -0.4305 28 10 4 1.9506 0.1235 28 10 5 6.3273 -0.1350 28 10 6 -7.0062 0.3897 28 10 7 -2.6594 0.2043 28 10 8 2.7150 0.5223 28 10 9 -2.6249 -1.2379 28 10 10 -4.6178 0.5774 28 12 0 7.2195 0.1049 28 12 1 -15.0434 0.3505 28 12 2 -0.1466 0.0245 28 12 3 7.1391 0.1135 28 12 4 3.8412 0.5111 28 12 5 2.1762 -0.2190 28 12 6 -1.5498 -0.6303 28 12 7 -10.7250 -0.5753 28 12 8 8.4880 0.1105 28 12 9 0.1611 -0.5189 28 14 0 4.8001 0.5901 28 14 1 2.9453 0.5552 28 14 2 -5.0040 -0.0350 28 14 3 2.1256 -0.5318 28 14 4 -5.5508 0.2669 28 14 5 -5.8333 0.1019 28 14 6 6.4465 -0.4456 28 14 7 3.2626 -0.3284 28 16 0 -6.1391 -0.6836 28 16 1 -5.5611 -0.1927 28 16 2 -1.4149 0.6178 28 16 3 2.3965 0.0079 28 16 4 7.1439 0.9954 28 16 5 5.6015 0.5589 28 16 6 0.0499 0.6129 28 18 0 6.3332 -0.2166 28 18 1 1.7478 -0.1304 28 18 2 1.3143 -0.1783 28 18 3 -1.6843 -0.6137 28 20 0 -0.9140 -0.6989 29 1 0 -6.4916 0.5829 29 1 1 0.4270 1.4575 29 1 2 -2.8254 -0.5194 29 1 3 1.3145 -1.3870 29 1 4 2.7991 0.1979 29 1 5 -11.5394 -0.4400 29 1 6 -4.2280 0.3240 29 1 7 8.8825 0.7209 29 1 8 -10.2955 -0.0360 29 1 9 6.9809 -0.4314 29 1 10 -6.2762 0.2991 29 1 11 3.8387 -0.3578 29 3 0 -16.7374 -0.7715 29 3 1 -3.4910 -0.5214 29 3 2 -2.2566 1.2175 29 3 3 3.8792 0.2692 29 3 4 11.6600 -0.6654 29 3 5 5.9670 0.1780 29 3 6 6.2346 -0.0417 29 3 7 -17.9577 -0.6751 29 3 8 -0.2090 -0.8084 29 3 9 -3.0475 0.1660 29 3 10 1.3432 0.8777 29 3 11 -8.6937 -0.4505 29 5 0 4.3580 -0.1095 29 5 1 -3.4067 0.6804 29 5 2 -2.1013 -0.2295 29 5 3 -16.0535 -0.5050 29 5 4 11.0704 -0.1257 29 5 5 -4.8451 -0.1174 29 5 6 6.5501 0.9140 29 5 7 5.5629 0.1868 29 5 8 -18.6100 -1.4866 29 5 9 10.4303 -0.3261 29 5 10 -9.0534 -1.2763 29 7 0 -3.6201 0.5007 29 7 1 -7.3870 -0.7637 29 7 2 -0.7547 0.3093 29 7 3 -5.6872 0.5458 29 7 4 -5.8136 0.1541 29 7 5 3.5749 -0.3866 29 7 6 2.0618 -0.9356 29 7 7 8.8695 0.5914 29 7 8 12.0858 1.2776 29 7 9 -13.4232 -0.0704 29 7 10 -4.1880 0.1971 29 9 0 -8.8082 0.3585 29 9 1 -14.5304 0.3275 29 9 2 1.6650 -0.4700 29 9 3 3.1884 -0.3914 29 9 4 -1.8472 0.6779 29 9 5 -15.2018 0.8213 29 9 6 -7.0508 -0.7052 29 9 7 2.9794 -0.2671 29 9 8 -3.1743 -0.5628 29 9 9 3.3975 0.0100 29 11 0 -1.2338 -0.0838 29 11 1 -6.4896 0.7729 29 11 2 -2.8535 0.6635 29 11 3 -8.0789 -0.2454 29 11 4 -6.5888 -0.7496 29 11 5 4.9839 0.1243 29 11 6 -1.7642 0.8757 29 11 7 -9.2299 0.9393 29 11 8 5.9132 -0.4374 29 13 0 -0.6642 -0.2697 29 13 1 6.6968 -0.0688 29 13 2 3.3198 0.5067 29 13 3 -2.3041 0.6528 29 13 4 2.3870 -0.4475 29 13 5 -5.2085 0.2377 29 13 6 -5.0513 0.2363 29 13 7 8.2547 -0.3083 29 15 0 -3.6282 0.4577 29 15 1 6.2831 -0.1423 29 15 2 -7.2695 0.0378 29 15 3 -2.5644 0.6014 29 15 4 0.7167 0.1239 29 15 5 5.9082 0.3971 29 17 0 -0.0036 -0.1336 29 17 1 -3.6680 -0.9969 29 17 2 -0.3675 -0.0194 29 17 3 8.0955 0.2437 29 19 0 -3.3553 -0.4591 30 0 0 9.2927 -0.2866 30 0 2 -27.3687 1.8138 30 0 4 -4.7818 -0.1642 30 0 6 22.7055 0.1740 30 0 8 17.2648 -0.6586 30 2 0 6.5154 1.1185 30 2 1 4.4374 -0.5219 30 2 2 1.2039 -1.1590 30 2 3 -4.9343 1.2916 30 2 4 6.2132 0.6110 30 2 5 5.3699 -0.7751 30 2 6 -8.4111 0.0751 30 2 7 2.0368 -0.1396 30 2 8 1.6867 0.1301 30 2 9 5.5687 1.0949 30 4 0 -6.8087 -1.2127 30 4 1 7.0531 0.5008 30 4 2 -8.1194 1.2681 30 4 3 -1.4287 -0.9409 30 4 4 7.1556 -0.4325 30 4 5 -8.1785 0.9124 30 4 6 8.8173 -0.0935 30 4 7 -1.1567 1.0712 30 4 8 5.7570 0.1365 30 4 9 -4.7339 0.4243 30 6 0 1.9322 -0.4097 30 6 1 -3.0021 -0.1324 30 6 2 0.0691 -0.5761 30 6 3 -3.9053 0.5963 30 6 4 -1.0160 0.3373 30 6 5 9.3408 0.5938 30 6 6 2.1897 0.6784 30 6 7 12.7050 0.4756 30 6 8 -0.8424 -0.0911 30 6 9 -4.4815 -2.5816 30 8 0 4.0642 0.1797 30 8 1 5.6990 0.4584 30 8 2 -2.2944 0.5192 30 8 3 -0.8287 -0.3868 30 8 4 -10.0745 -0.6717 30 8 5 -2.2263 -0.1221 30 8 6 0.6057 0.2163 30 8 7 -9.8459 0.5124 30 8 8 -0.6975 1.8296 30 10 0 -0.3809 -1.0457 30 10 1 4.4886 -0.8356 30 10 2 -8.9016 0.5621 30 10 3 2.4831 0.8077 30 10 4 -0.2878 0.1989 30 10 5 -3.3626 -0.0381 30 10 6 13.4469 -0.6171 30 10 7 5.3234 0.0907 30 12 0 5.6363 -0.3005 30 12 1 8.6703 0.0913 30 12 2 13.4298 0.0563 30 12 3 -0.4678 0.5590 30 12 4 -1.8442 -0.8535 30 12 5 -4.2893 0.3203 30 12 6 -7.6247 1.7895 30 14 0 -1.6920 0.4828 30 14 1 3.9670 0.4670 30 14 2 10.0542 0.3058 30 14 3 -2.4115 -0.2042 30 14 4 3.2917 0.2558 30 16 0 0.2629 -0.1378 30 16 1 3.5778 -0.4462 30 16 2 0.8546 -0.4554 31 1 0 10.0432 0.7722 31 1 1 8.8848 1.2493 31 1 2 -4.6161 -2.6478 31 1 3 -10.5237 -1.1659 31 1 4 -6.7959 2.1097 31 1 5 -17.3815 0.3209 31 1 6 -1.9127 -0.3249 31 1 7 16.3373 2.4282 31 1 8 -2.2240 -0.5348 31 3 0 2.0877 0.0403 31 3 1 7.3552 -0.6459 31 3 2 9.2226 0.6269 31 3 3 9.7831 1.0395 31 3 4 -8.7956 -0.3185 31 3 5 5.9703 -0.3194 31 3 6 -8.9875 -1.5325 31 3 7 -3.5641 -0.6724 31 3 8 -3.0575 2.5506 31 5 0 0.0106 -0.3829 31 5 1 -0.1618 0.2619 31 5 2 14.9212 -0.9654 31 5 3 -1.0052 -0.8544 31 5 4 -3.8057 0.6698 31 5 5 8.0720 0.6519 31 5 6 -3.7090 0.1832 31 5 7 -7.9148 -0.4362 31 7 0 1.8618 -0.5599 31 7 1 1.8328 -0.6649 31 7 2 0.8539 0.7549 31 7 3 0.5140 0.1671 31 7 4 -4.6597 -1.4334 31 7 5 3.4855 0.4704 31 7 6 1.5764 1.1482 31 7 7 0.8442 -1.3294 31 9 0 9.4416 0.4099 31 9 1 -1.2188 -0.6584 31 9 2 -14.3554 -0.4819 31 9 3 10.7317 -0.3311 31 9 4 3.5361 -0.2392 31 9 5 2.3744 -0.8064 31 9 6 -2.0737 -0.4042 31 11 0 -4.0807 0.2536 31 11 1 5.5936 0.1316 31 11 2 -0.3143 -0.8811 31 11 3 -5.6207 0.6186 31 11 4 3.2814 -0.3349 31 11 5 1.9261 -1.3242 31 13 0 1.3061 -0.1576 31 13 1 4.7019 -0.9490 31 13 2 -4.4159 -0.5683 31 13 3 1.9070 0.0668 31 15 0 7.6632 0.3270 31 15 1 -3.4738 -0.4466 32 0 0 -3.0756 -0.9597 32 0 2 6.5947 1.2141 32 0 4 9.6726 0.8365 32 0 6 2.9830 -2.0325 32 2 0 4.4790 0.7152 32 2 1 6.7104 -1.7804 32 2 2 9.3721 -1.3880 32 2 3 -7.3318 1.6418 32 2 4 0.7017 -0.2604 32 2 5 6.9661 -0.8592 32 2 6 -9.2158 0.6802 32 4 0 -6.1726 -0.7813 32 4 1 -6.0564 -0.1500 32 4 2 9.9896 0.2509 32 4 3 8.5122 -0.9466 32 4 4 4.1555 -1.4164 32 4 5 5.0644 -0.8501 32 4 6 -0.9195 -0.2115 32 6 0 0.5447 -0.7385 32 6 1 -15.3787 -0.5608 32 6 2 -2.6830 0.5707 32 6 3 14.2683 0.8878 32 6 4 -5.7483 0.1695 32 6 5 -3.0669 -0.0776 32 8 0 -10.2530 0.4580 32 8 1 -7.8188 -0.1047 32 8 2 2.4079 -2.0279 32 8 3 -2.5780 -1.0553 32 8 4 8.0927 0.3423 32 8 5 0.4467 0.9705 32 10 0 10.2110 0.0430 32 10 1 -4.7948 0.6640 32 10 2 -12.7854 0.2911 32 10 3 2.8819 -0.3333 32 12 0 -10.4929 0.7335 32 12 1 0.2100 0.3271 32 12 2 4.6530 -0.8687 32 14 0 6.1664 0.1559 33 1 0 -7.7501 -0.5534 33 1 1 10.7400 0.8254 33 1 2 0.9322 -2.3284 33 1 3 -3.6352 -1.2427 33 1 4 3.2043 2.3565 33 1 5 -8.9384 1.3199 33 3 0 -0.8996 1.4505 33 3 1 -10.6183 -0.3763 33 3 2 -1.6583 1.1103 33 3 3 1.3769 0.4471 33 3 4 7.3062 -1.4563 33 5 0 1.1924 0.7710 33 5 1 5.8327 0.2340 33 5 2 -3.5863 -0.8386 33 5 3 -2.8921 -0.4767 33 5 4 -4.5475 0.2271 33 7 0 -10.4385 1.1174 33 7 1 4.5807 0.6963 33 7 2 -6.5846 0.2871 33 7 3 -0.1026 1.2070 33 9 0 8.7758 -0.3543 33 9 1 -3.3058 -0.4898 33 9 2 -0.3262 0.0165 33 11 0 -5.7084 0.0526 33 11 1 -0.9284 1.3292 34 0 0 7.7442 -2.5329 34 0 2 0.4100 3.1891 34 2 0 9.2737 1.1523 34 2 1 3.9932 -0.8868 34 2 2 -11.5277 -1.2437 34 2 3 4.5287 2.4941 34 4 0 1.9510 0.0397 34 4 1 2.4379 0.7525 34 4 2 3.9123 0.1752 34 6 0 -1.0236 -0.5407 34 6 1 5.9025 1.0425 34 6 2 -0.2721 1.7099 34 8 0 -14.0287 -0.1364 34 8 1 5.6435 0.1566 35 1 0 3.0690 -0.9043 35 1 1 0.5025 1.2450 35 3 0 3.7707 -0.2497 35 3 1 7.3708 -1.4358 35 5 0 0.9500 -2.3096 0 0 0 0.0 0.0 ; _shelx_fab_checksum 860 _olex2_submission_special_instructions 'No special instructions were received' ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-1-postcatalysis _database_code_depnum_ccdc_archive 'CCDC 2287594' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2023-08-15 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; _audit_creation_date 2023-08-12 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C386 H468 O71 Ti16, 2(C2 H3 N)' _chemical_formula_sum 'C390 H474 N2 O71 Ti16' _chemical_formula_weight 7092.08 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3610 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 39.0491(14) _cell_length_b 32.3507(12) _cell_length_c 37.9914(14) _cell_angle_alpha 90 _cell_angle_beta 115.3290(10) _cell_angle_gamma 90 _cell_volume 43379(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9272 _cell_measurement_temperature 90.0 _cell_measurement_theta_max 51.30 _cell_measurement_theta_min 2.35 _shelx_estimated_absorpt_T_max 0.608 _shelx_estimated_absorpt_T_min 0.459 _exptl_absorpt_coefficient_mu 1.844 _exptl_absorpt_correction_T_max 0.7501 _exptl_absorpt_correction_T_min 0.5522 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1506 before and 0.0659 after correction. The Ratio of minimum to maximum transmission is 0.7362. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'dull reddish red' _exptl_crystal_colour_lustre dull _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.086 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 14992 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0564 _diffrn_reflns_av_unetI/netI 0.0350 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_h_min -45 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_number 302985 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 51.363 _diffrn_reflns_theta_max 51.363 _diffrn_reflns_theta_min 2.350 _diffrn_ambient_temperature 90.0 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 2.86 _diffrn_source_power 0.1997996 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 69.86 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 27444 _reflns_number_total 35755 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 1.891 _refine_diff_density_min -1.028 _refine_diff_density_rms 0.092 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2422 _refine_ls_number_reflns 35755 _refine_ls_number_restraints 366 _refine_ls_R_factor_all 0.1127 _refine_ls_R_factor_gt 0.0971 _refine_ls_restrained_S_all 1.097 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1953P)^2^+92.0210P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2887 _refine_ls_wR_factor_ref 0.3070 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C139-C33 1.45 with sigma of 0.01 O7-C33 1.45 with sigma of 0.01 Ti2-C33 2.8 with sigma of 0.01 O15-C33 1.45 with sigma of 0.01 C212-C213 = C213-C214 1.5 with sigma of 0.02 C209-C210 = C210-C211 1.5 with sigma of 0.02 C5-C159 1.45 with sigma of 0.01 C191-C175 \\sim C191-C56 with sigma of 0.02 C175-C171 \\sim C56-C173 with sigma of 0.02 C191-C11 \\sim C191-C89 with sigma of 0.02 C191-C171 \\sim C191-C173 with sigma of 0.02 C159-C4 \\sim C159-C5 with sigma of 0.02 C159-C6 \\sim C159-C1 with sigma of 0.02 C159-C2 \\sim C159-C3 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Ti2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(O29) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C191) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(C175) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C187) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C165) \\sim Ueq, Uanis(C215) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O29A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C211) \\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C213) \\sim Ueq, Uanis(C212) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 4. Rigid body (RIGU) restrains Ti6, O27, C212, C213, C214 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 O37, C211, C210, C209, Ti2 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 5. Others Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1) Sof(C167)=Sof(H16O)=Sof(H16P)=Sof(H16Q)=FVAR(1) Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(2) Sof(C189)=Sof(H18J)=Sof(H18K)=Sof(H18L)=FVAR(2) Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=1-FVAR(3) Sof(C215)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(3) Sof(C164)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(4) Sof(C162)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(4) Sof(C165)=Sof(H16L)=Sof(H16M)=Sof(H16N)=1-FVAR(5) Sof(C163)=Sof(H16I)=Sof(H16J)=Sof(H16K)=FVAR(5) Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C173)=Sof(H17K)=Sof(H17L)= Sof(H17M)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=1-FVAR(6) Sof(C171)=Sof(H17H)=Sof(H17I)=Sof(H17J)=Sof(C175)=Sof(H17N)=Sof(H17O)= Sof(H17P)=Sof(C11)=Sof(H11J)=Sof(H11K)=Sof(H11L)=FVAR(6) Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=1-FVAR(7) Sof(C121)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(7) Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)= Sof(H5A)=Sof(H5B)=Sof(H5C)=1-FVAR(8) Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C4)= Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(8) Sof(O29A)=1-FVAR(9) Sof(O29)=FVAR(9) Fixed Sof: O7(0.5) O15(0.5) O31(0.5) C33(0.5) O133(0.5) C135(0.5) C17(0.5) H17E(0.5) H17F(0.5) H17G(0.5) C139(0.5) H13F(0.5) H13G(0.5) H13H(0.5) O37(0.5) C209(0.5) H20P(0.5) H20Q(0.5) H20R(0.5) C210(0.5) C212(0.5) H21G(0.5) H21H(0.5) H21I(0.5) C214(0.5) H21J(0.5) H21K(0.5) H21L(0.5) C211(0.5) H21M(0.5) H21N(0.5) H21O(0.5) C213(0.5) 6.a Riding coordinates: C169(H16R,H16S,H16T), C209(H20P,H20Q,H20R) 6.b Ternary CH refined with riding coordinates: C39(H39), C208(H208) 6.c Secondary CH2 refined with riding coordinates: C26(H26A,H26B), C34(H34A,H34B), C38(H38A,H38B), C48(H48A,H48B), C62(H62A, H62B), C82(H82A,H82B), C94(H94A,H94B), C130(H13A,H13B), C142(H14A,H14B), C144(H14C,H14D), C170(H17A,H17B), C176(H17C,H17D), C151(H15A,H15B), C157(H15C, H15D), C161(H16G,H16H), C87(H87A,H87B) 6.d Aromatic/amide H refined with riding coordinates: C14(H14), C36(H36), C54(H54), C70(H70), C76(H76), C80(H80), C88(H88), C100(H100), C102(H102), C114(H114), C120(H120), C122(H122), C132(H132), C136(H136), C146(H146), C150(H150), C156(H156), C158(H158), C160(H160), C168(H168), C174(H174), C9(H9), C73(H73), C155(H155), C41(H41), C83(H83), C43(H43), C45(H45), C181(H181), C187(H187), C99(H99), C203(H203) 6.e Idealised Me refined as rotating group: C56(H56A,H56B,H56C), C162(H16A,H16B,H16C), C164(H16D,H16E,H16F), C180(H18A, H18B,H18C), C182(H18D,H18E,H18F), C188(H18G,H18H,H18I), C190(H19A,H19B,H19C), C192(H19D,H19E,H19F), C196(H19G,H19H,H19I), C198(H19J,H19K,H19L), C200(H20A, H20B,H20C), C202(H20D,H20E,H20F), C105(H10A,H10B,H10C), C107(H10D,H10E,H10F), C27(H27A,H27B,H27C), C109(H10G,H10H,H10I), C111(H11A,H11B,H11C), C113(H11D, H11E,H11F), C57(H57A,H57B,H57C), C115(H11G,H11H,H11I), C29(H29A,H29B,H29C), C59(H59A,H59B,H59C), C121(H12A,H12B,H12C), C61(H61A,H61B,H61C), C123(H12D,H12E, H12F), C31(H31A,H31B,H31C), C63(H63A,H63B,H63C), C127(H12G,H12H,H12I), C129(H12J,H12K,H12L), C17(H17E,H17F,H17G), C137(H13C,H13D,H13E), C139(H13F, H13G,H13H), C141(H14E,H14F,H14G), C143(H14H,H14I,H14J), C75(H75A,H75B,H75C), C215(H21A,H21B,H21C), C81(H81A,H81B,H81C), C163(H16I,H16J,H16K), C165(H16L, H16M,H16N), C167(H16O,H16P,H16Q), C21(H21D,H21E,H21F), C171(H17H,H17I,H17J), C173(H17K,H17L,H17M), C175(H17N,H17O,H17P), C11(H11J,H11K,H11L), C89(H89A,H89B, H89C), C179(H17Q,H17R,H17S), C91(H91A,H91B,H91C), C189(H18J,H18K,H18L), C95(H95A,H95B,H95C), C112(H11M,H11N,H11O), C193(H19M,H19N,H19O), C97(H97A,H97B, H97C), C195(H19P,H19Q,H19R), C25(H25A,H25B,H25C), C201(H20G,H20H,H20I), C101(H10J,H10K,H10L), C51(H51A,H51B,H51C), C205(H20J,H20K,H20L), C103(H10M, H10N,H10O), C207(H20M,H20N,H20O), C212(H21G,H21H,H21I), C214(H21J,H21K,H21L), C211(H21M,H21N,H21O), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti 0.52789(2) 0.46154(3) 0.69447(2) 0.0567(2) Uani 1 1 d . . . . . Ti2 Ti 0.60841(3) 0.41804(4) 0.73173(2) 0.0846(4) Uani 1 1 d D . . . . Ti3 Ti 0.56608(3) 0.39048(3) 0.64668(3) 0.0702(3) Uani 1 1 d . . . . . Ti4 Ti 0.64087(2) 0.33586(3) 0.68826(2) 0.0529(2) Uani 1 1 d . . . . . Ti5 Ti 0.59609(2) 0.17573(3) 0.63856(2) 0.0519(2) Uani 1 1 d . . . . . Ti6 Ti 0.61820(3) 0.12678(3) 0.71649(2) 0.0666(3) Uani 1 1 d . . . . . Ti7 Ti 0.54499(2) 0.08833(3) 0.65546(2) 0.0575(2) Uani 1 1 d . . . . . Ti8 Ti 0.56524(2) 0.04627(3) 0.73811(2) 0.0506(2) Uani 1 1 d . . . . . O1 O 0.52658(8) 0.00542(9) 0.74447(8) 0.0511(7) Uani 1 1 d . . . . . O4 O 0.63277(8) 0.22241(10) 0.63624(8) 0.0533(7) Uani 1 1 d . . . . . O6 O 0.57722(8) 0.13641(10) 0.66215(8) 0.0542(7) Uani 1 1 d . . . . . O8 O 0.51344(8) 0.42097(9) 0.72910(8) 0.0516(7) Uani 1 1 d . . . . . O10 O 0.67379(8) 0.31726(10) 0.73630(8) 0.0549(7) Uani 1 1 d . . . . . O12 O 0.57918(8) 0.09072(10) 0.71554(8) 0.0544(7) Uani 1 1 d . . . . . O14 O 0.53051(8) 0.03960(10) 0.67800(8) 0.0563(8) Uani 1 1 d . . . . . O16 O 0.65069(8) 0.28770(11) 0.65621(8) 0.0561(8) Uani 1 1 d . . . . . O18 O 0.64369(8) 0.15930(11) 0.68973(8) 0.0567(8) Uani 1 1 d . . . . . O20 O 0.60372(8) 0.28953(10) 0.68915(8) 0.0537(7) Uani 1 1 d . . . . . O22 O 0.58688(8) 0.22378(10) 0.67015(8) 0.0527(7) Uani 1 1 d . . . . . O24 O 0.55430(9) 0.19499(10) 0.59692(8) 0.0561(7) Uani 1 1 d . . . . . O26 O 0.61073(9) 0.37390(10) 0.69902(8) 0.0594(8) Uani 1 1 d . . . . . O28 O 0.67653(9) 0.36580(10) 0.68185(8) 0.0578(8) Uani 1 1 d . . . . . O30 O 0.60073(9) 0.35561(11) 0.63283(8) 0.0589(8) Uani 1 1 d . . . . . O32 O 0.55558(9) 0.41955(10) 0.68539(8) 0.0586(8) Uani 1 1 d . . . . . O34 O 0.59203(8) 0.00263(10) 0.73436(9) 0.0593(8) Uani 1 1 d . . . . . O36 O 0.59459(8) 0.05318(10) 0.79017(8) 0.0569(8) Uani 1 1 d . . . . . O9 O 0.58233(10) 0.46799(11) 0.73986(9) 0.0650(9) Uani 1 1 d . . . . . O19 O 0.61108(9) 0.14507(11) 0.60886(8) 0.0592(8) Uani 1 1 d . . . . . O5 O 0.51262(9) 0.50261(9) 0.72846(9) 0.0587(8) Uani 1 1 d . . . . . O21 O 0.47948(10) 0.45330(10) 0.65773(9) 0.0667(9) Uani 1 1 d . . . . . O11 O 0.50185(8) 0.11773(12) 0.64637(9) 0.0643(9) Uani 1 1 d . . . . . O23 O 0.53565(12) 0.50539(11) 0.67042(9) 0.0754(10) Uani 1 1 d . . . . . O3 O 0.52883(12) 0.07005(12) 0.60746(10) 0.0760(10) Uani 1 1 d . . . . . O25 O 0.64808(16) 0.14058(15) 0.76364(11) 0.1071(17) Uani 1 1 d . U . . . O13 O 0.54329(18) 0.42238(16) 0.60223(16) 0.1173(18) Uani 1 1 d . . . . . O27 O 0.59017(15) 0.17607(15) 0.73023(12) 0.0991(13) Uani 1 1 d . . . . . O7 O 0.60404(17) 0.4440(2) 0.65181(17) 0.0586(15) Uani 0.5 1 d D . P A 2 O29 O 0.6150(3) 0.3917(3) 0.77372(16) 0.060(3) Uani 0.60(2) 1 d . U P B 1 O15 O 0.6359(3) 0.4499(3) 0.7214(3) 0.092(3) Uani 0.5 1 d D U P A 2 O31 O 0.6590(2) 0.4396(3) 0.7549(3) 0.083(2) Uani 0.5 1 d . . P B 1 O2 O 0.52570(8) 0.08659(9) 0.74378(8) 0.0493(7) Uani 1 1 d . . . . . O33 O 0.52709(11) 0.35609(14) 0.62938(13) 0.0903(13) Uani 1 1 d . . . . . O38 O 0.64395(12) 0.08059(14) 0.70975(14) 0.0895(12) Uani 1 1 d . . . . . O35 O 0.59449(12) 0.05273(15) 0.65967(12) 0.0887(12) Uani 1 1 d . . . . . N1 N 0.6807(2) 0.2873(3) 0.5237(2) 0.136(3) Uani 1 1 d . . . . . C108 C 0.500000 0.02235(19) 0.750000 0.0498(15) Uani 1 2 d S T P . . C39 C 0.5394(3) 0.4485(3) 0.5719(3) 0.136(3) Uani 1 1 d . U . . . H39 H 0.564910 0.451325 0.571835 0.163 Uiso 1 1 calc R U . . . C60 C 0.68773(12) 0.19814(14) 0.79244(13) 0.0528(10) Uani 1 1 d . . . . . C8 C 0.68229(12) 0.16578(16) 0.70168(12) 0.0558(11) Uani 1 1 d . . . . . C10 C 0.70112(12) 0.19279(15) 0.73220(12) 0.0549(11) Uani 1 1 d . . . . . C12 C 0.44613(13) 0.43233(15) 0.59285(13) 0.0592(12) Uani 1 1 d . . . . . C14 C 0.71254(13) 0.21667(16) 0.82659(13) 0.0610(12) Uani 1 1 d . . . . . H14 H 0.727067 0.239603 0.825119 0.073 Uiso 1 1 calc R U . . . C16 C 0.71012(13) 0.34357(17) 0.79978(12) 0.0609(12) Uani 1 1 d . . . . . C18 C 0.53251(14) 0.17820(16) 0.56144(12) 0.0595(12) Uani 1 1 d . . . . . C20 C 0.49566(13) 0.16570(17) 0.55414(13) 0.0633(13) Uani 1 1 d . . . . . C22 C 0.50413(13) 0.00870(17) 0.65797(13) 0.0645(13) Uani 1 1 d . . . . . C24 C 0.50616(14) 0.31217(15) 0.57280(13) 0.0609(12) Uani 1 1 d . . . . . C26 C 0.68115(13) 0.21528(15) 0.75281(12) 0.0551(11) Uani 1 1 d . . . . . H26A H 0.653586 0.214833 0.735865 0.066 Uiso 1 1 calc R U . . . H26B H 0.689372 0.244530 0.756112 0.066 Uiso 1 1 calc R U . . . C28 C 0.45951(14) 0.46397(15) 0.61941(14) 0.0639(13) Uani 1 1 d . . . . . C30 C 0.46487(13) 0.11648(18) 0.61752(13) 0.0638(13) Uani 1 1 d . . . . . C32 C 0.73327(14) 0.33761(17) 0.68329(13) 0.0626(12) Uani 1 1 d . . . . . C34 C 0.47998(14) 0.17585(18) 0.58311(13) 0.0650(13) Uani 1 1 d . . . . . H34A H 0.501525 0.179389 0.608992 0.078 Uiso 1 1 calc R U . . . H34B H 0.466722 0.202762 0.575755 0.078 Uiso 1 1 calc R U . . . C36 C 0.69334(14) 0.17122(16) 0.86416(13) 0.0625(12) Uani 1 1 d . . . . . H36 H 0.694194 0.163241 0.888592 0.075 Uiso 1 1 calc R U . . . C38 C 0.54622(14) 0.29582(15) 0.58620(12) 0.0602(12) Uani 1 1 d . . . . . H38A H 0.544908 0.266941 0.577097 0.072 Uiso 1 1 calc R U . . . H38B H 0.558570 0.295431 0.615026 0.072 Uiso 1 1 calc R U . . . C40 C 0.70050(14) 0.36130(16) 0.66435(13) 0.0611(12) Uani 1 1 d . . . . . C42 C 0.71712(14) 0.20307(16) 0.86307(13) 0.0635(12) Uani 1 1 d . . . . . C44 C 0.66770(14) 0.36545(17) 0.83361(13) 0.0620(12) Uani 1 1 d . . . . . C46 C 0.63353(14) 0.14777(17) 0.59004(14) 0.0622(12) Uani 1 1 d . . . . . C48 C 0.45138(14) 0.38741(15) 0.60644(14) 0.0611(12) Uani 1 1 d . . . . . H48A H 0.471734 0.386585 0.633303 0.073 Uiso 1 1 calc R U . . . H48B H 0.427741 0.378303 0.607725 0.073 Uiso 1 1 calc R U . . . C50 C 0.63046(14) 0.04233(16) 0.81581(14) 0.0632(13) Uani 1 1 d . . . . . C52 C 0.46580(13) 0.01728(18) 0.64616(13) 0.0647(13) Uani 1 1 d . . . . . C54 C 0.73946(13) 0.20006(18) 0.74425(14) 0.0655(13) Uani 1 1 d . . . . . H54 H 0.751962 0.218748 0.765148 0.079 Uiso 1 1 calc R U . . . C56 C 0.6620(7) 0.5756(6) 0.8968(4) 0.099(6) Uani 0.46(2) 1 d D U P C 2 H56A H 0.674694 0.597622 0.915591 0.149 Uiso 0.46(2) 1 calc R U P C 2 H56B H 0.678842 0.551575 0.902513 0.149 Uiso 0.46(2) 1 calc R U P C 2 H56C H 0.638642 0.567647 0.898702 0.149 Uiso 0.46(2) 1 calc R U P C 2 C58 C 0.41758(15) 0.48324(18) 0.54164(14) 0.0710(14) Uani 1 1 d . . . . . C62 C 0.59297(13) 0.44911(16) 0.81725(13) 0.0618(12) Uani 1 1 d . . . . . H62A H 0.580687 0.454151 0.834880 0.074 Uiso 1 1 calc R U . . . H62B H 0.574247 0.435191 0.793653 0.074 Uiso 1 1 calc R U . . . C64 C 0.73984(13) 0.33243(18) 0.75542(13) 0.0623(12) Uani 1 1 d . . . . . C66 C 0.70166(15) 0.14544(17) 0.68268(14) 0.0652(13) Uani 1 1 d . . . . . C68 C 0.59793(15) 0.49890(17) 0.76759(13) 0.0677(13) Uani 1 1 d . . . . . C70 C 0.75674(15) 0.33305(18) 0.66455(15) 0.0678(13) Uani 1 1 d . . . . . H70 H 0.779398 0.317460 0.676941 0.081 Uiso 1 1 calc R U . . . C72 C 0.60436(14) -0.05865(16) 0.77189(17) 0.0724(15) Uani 1 1 d . . . . . C74 C 0.62630(13) 0.42063(17) 0.83728(13) 0.0616(12) Uani 1 1 d . . . . . C76 C 0.64399(14) 0.41737(19) 0.87749(14) 0.0680(14) Uani 1 1 d . . . . . H76 H 0.635320 0.434135 0.892562 0.082 Uiso 1 1 calc R U . . . C78 C 0.46090(14) 0.35630(15) 0.58262(14) 0.0640(13) Uani 1 1 d . . . . . C80 C 0.40229(14) 0.0880(2) 0.59274(14) 0.0729(15) Uani 1 1 d . . . . . H80 H 0.385046 0.068352 0.594555 0.087 Uiso 1 1 calc R U . . . C82 C 0.45201(14) 0.05799(19) 0.65385(14) 0.0688(14) Uani 1 1 d . . . . . H82A H 0.430601 0.052843 0.660697 0.083 Uiso 1 1 calc R U . . . H82B H 0.472624 0.070922 0.676735 0.083 Uiso 1 1 calc R U . . . C84 C 0.45144(16) 0.50628(16) 0.60899(14) 0.0745(16) Uani 1 1 d . . . . . C86 C 0.69018(16) 0.37822(16) 0.62763(13) 0.0649(13) Uani 1 1 d . . . . . C88 C 0.74380(14) 0.3598(2) 0.82649(13) 0.0732(15) Uani 1 1 d . . . . . H88 H 0.745149 0.369529 0.850648 0.088 Uiso 1 1 calc R U . . . C90 C 0.67045(15) 0.13209(18) 0.60932(13) 0.0679(13) Uani 1 1 d . . . . . C92 C 0.54708(14) 0.17347(18) 0.53373(13) 0.0671(13) Uani 1 1 d . . . . . C94 C 0.74004(14) 0.31201(18) 0.71909(13) 0.0642(13) Uani 1 1 d . . . . . H94A H 0.764896 0.298234 0.727192 0.077 Uiso 1 1 calc R U . . . H94B H 0.720625 0.289923 0.710900 0.077 Uiso 1 1 calc R U . . . C96 C 0.57660(15) -0.06125(17) 0.70047(17) 0.0707(14) Uani 1 1 d . . . . . C98 C 0.45323(13) 0.14496(18) 0.58695(14) 0.0648(13) Uani 1 1 d . . . . . C100 C 0.43074(16) 0.51450(17) 0.56924(15) 0.0755(16) Uani 1 1 d . . . . . H100 H 0.425517 0.542411 0.560892 0.091 Uiso 1 1 calc R U . . . C102 C 0.68419(13) 0.36394(19) 0.87432(13) 0.0677(14) Uani 1 1 d . . . . . H102 H 0.703187 0.343806 0.887127 0.081 Uiso 1 1 calc R U . . . C104 C 0.74817(17) 0.35069(19) 0.62784(15) 0.0726(15) Uani 1 1 d . . . . . C106 C 0.38917(15) 0.1161(2) 0.56171(15) 0.0781(16) Uani 1 1 d . . . . . C110 C 0.39339(16) 0.4954(2) 0.49849(15) 0.0797(16) Uani 1 1 d . . . . . C114 C 0.77283(14) 0.3483(2) 0.78371(14) 0.0753(16) Uani 1 1 d . . . . . H114 H 0.794578 0.349679 0.778577 0.090 Uiso 1 1 calc R U . . . C116 C 0.67403(15) 0.3904(2) 0.89654(14) 0.0759(16) Uani 1 1 d . . . . . C118 C 0.62127(16) 0.37011(16) 0.58245(13) 0.0656(13) Uani 1 1 d . . . . . C120 C 0.69350(16) 0.1353(2) 0.58963(15) 0.0752(15) Uani 1 1 d . . . . . H120 H 0.718625 0.124838 0.601731 0.090 Uiso 1 1 calc R U . . . C122 C 0.74012(15) 0.1540(2) 0.69602(16) 0.0737(14) Uani 1 1 d . . . . . H122 H 0.753534 0.140735 0.683424 0.088 Uiso 1 1 calc R U . . . C124 C 0.49757(15) 0.34265(17) 0.59363(16) 0.0719(14) Uani 1 1 d . . . . . C126 C 0.77579(15) 0.3625(2) 0.81964(14) 0.0824(18) Uani 1 1 d . . . . . C128 C 0.51636(14) -0.02889(19) 0.64988(15) 0.0694(14) Uani 1 1 d . . . . . C130 C 0.58397(16) 0.19297(19) 0.53875(14) 0.0718(14) Uani 1 1 d . . . . . H13A H 0.588309 0.217086 0.556190 0.086 Uiso 1 1 calc R U . . . H13B H 0.580222 0.203922 0.513023 0.086 Uiso 1 1 calc R U . . . C132 C 0.43963(16) -0.0139(2) 0.62603(16) 0.0815(17) Uani 1 1 d . . . . . H132 H 0.413402 -0.008711 0.617993 0.098 Uiso 1 1 calc R U . . . C134 C 0.63923(17) 0.39474(19) 0.81553(14) 0.0720(14) Uani 1 1 d . . . . . C136 C 0.64490(16) 0.1698(2) 0.53612(14) 0.0748(15) Uani 1 1 d . . . . . H136 H 0.636142 0.182961 0.511445 0.090 Uiso 1 1 calc R U . . . C138 C 0.74451(18) 0.2233(2) 0.90136(15) 0.087(2) Uani 1 1 d . . . . . C140 C 0.43963(16) 0.3079(2) 0.52799(17) 0.0853(18) Uani 1 1 d . . . . . C142 C 0.55862(15) -0.03875(18) 0.66232(16) 0.0736(15) Uani 1 1 d . . . . . H14A H 0.561078 -0.055808 0.641888 0.088 Uiso 1 1 calc R U . . . H14B H 0.572493 -0.012580 0.664368 0.088 Uiso 1 1 calc R U . . . C144 C 0.65241(16) 0.39921(17) 0.60704(14) 0.0688(13) Uani 1 1 d . . . . . H14C H 0.654676 0.421412 0.590229 0.083 Uiso 1 1 calc R U . . . H14D H 0.645458 0.412257 0.626651 0.083 Uiso 1 1 calc R U . . . C146 C 0.41511(14) 0.1439(2) 0.55984(14) 0.0720(15) Uani 1 1 d . . . . . H146 H 0.406716 0.163411 0.539124 0.086 Uiso 1 1 calc R U . . . C148 C 0.68055(17) 0.1538(2) 0.55185(15) 0.0786(16) Uani 1 1 d . . . . . C150 C 0.52327(16) 0.1539(2) 0.49845(14) 0.0796(16) Uani 1 1 d . . . . . H150 H 0.532045 0.150918 0.478804 0.096 Uiso 1 1 calc R U . . . C152 C 0.64033(16) 0.00090(18) 0.82267(17) 0.0828(18) Uani 1 1 d . . . . . C154 C 0.48674(16) 0.1383(2) 0.49106(15) 0.0803(16) Uani 1 1 d . . . . . C156 C 0.6198(2) 0.5212(2) 0.83367(16) 0.091(2) Uani 1 1 d . . . . . H156 H 0.623878 0.515569 0.859726 0.109 Uiso 1 1 calc R U . . . C158 C 0.57701(18) -0.10404(19) 0.7029(2) 0.0871(18) Uani 1 1 d . . . . . H158 H 0.567034 -0.119524 0.679361 0.105 Uiso 1 1 calc R U . . . C160 C 0.48940(17) -0.0590(2) 0.63058(18) 0.0858(18) Uani 1 1 d . . . . . H160 H 0.497636 -0.085324 0.626144 0.103 Uiso 1 1 calc R U . . . C162 C 0.3311(3) 0.1619(5) 0.5365(4) 0.106(6) Uani 0.570(17) 1 d . . P D 1 H16A H 0.344319 0.183851 0.529426 0.159 Uiso 0.570(17) 1 calc R U P D 1 H16B H 0.335514 0.165367 0.563761 0.159 Uiso 0.570(17) 1 calc R U P D 1 H16C H 0.303904 0.163515 0.519703 0.159 Uiso 0.570(17) 1 calc R U P D 1 C164 C 0.3205(5) 0.1157(8) 0.5460(5) 0.088(6) Uani 0.430(17) 1 d . U P D 2 H16D H 0.320213 0.142843 0.557451 0.131 Uiso 0.430(17) 1 calc R U P D 2 H16E H 0.326906 0.094386 0.566153 0.131 Uiso 0.430(17) 1 calc R U P D 2 H16F H 0.295424 0.109995 0.525064 0.131 Uiso 0.430(17) 1 calc R U P D 2 C166 C 0.7072(2) 0.1570(3) 0.53166(18) 0.098(2) Uani 1 1 d . . . . . C168 C 0.6151(2) 0.36334(19) 0.54378(15) 0.0819(17) Uani 1 1 d . . . . . H168 H 0.630708 0.377566 0.534204 0.098 Uiso 1 1 calc R U . . . C170 C 0.4604(2) 0.54057(17) 0.63857(16) 0.095(2) Uani 1 1 d . . . . . H17A H 0.439130 0.560425 0.627837 0.114 Uiso 1 1 calc R U . . . H17B H 0.459421 0.528156 0.661925 0.114 Uiso 1 1 calc R U . . . C172 C 0.45058(19) -0.0518(3) 0.6175(2) 0.100(2) Uani 1 1 d . . . . . C174 C 0.69181(19) 0.0644(2) 0.8604(2) 0.107(3) Uani 1 1 d . . . . . H174 H 0.709421 0.086106 0.872313 0.128 Uiso 1 1 calc R U . . . C176 C 0.6020(2) 0.5483(2) 0.71595(18) 0.100(2) Uani 1 1 d . . . . . H17C H 0.623213 0.566446 0.717954 0.120 Uiso 1 1 calc R U . . . H17D H 0.603328 0.522852 0.702125 0.120 Uiso 1 1 calc R U . . . C178 C 0.80234(16) 0.1892(2) 0.7394(2) 0.0916(19) Uani 1 1 d . . . . . C180 C 0.4858(2) 0.0320(2) 0.55348(18) 0.0927(19) Uani 1 1 d . . . . . H18A H 0.471915 0.057874 0.543771 0.139 Uiso 1 1 calc R U . . . H18B H 0.475385 0.017483 0.569401 0.139 Uiso 1 1 calc R U . . . H18C H 0.483183 0.014486 0.531413 0.139 Uiso 1 1 calc R U . . . C182 C 0.81938(17) 0.2174(3) 0.7740(2) 0.109(2) Uani 1 1 d . . . . . H18D H 0.817435 0.204495 0.796432 0.163 Uiso 1 1 calc R U . . . H18E H 0.805721 0.243740 0.768061 0.163 Uiso 1 1 calc R U . . . H18F H 0.846099 0.222254 0.780113 0.163 Uiso 1 1 calc R U . . . C184 C 0.5873(2) 0.3367(2) 0.51861(15) 0.0879(19) Uani 1 1 d . . . . . C186 C 0.4074(2) 0.2884(3) 0.4915(2) 0.114(3) Uani 1 1 d . . . . . C188 C 0.48396(18) 0.0763(2) 0.45082(18) 0.0911(19) Uani 1 1 d . . . . . H18G H 0.509005 0.084050 0.452827 0.137 Uiso 1 1 calc R U . . . H18H H 0.469856 0.061645 0.426254 0.137 Uiso 1 1 calc R U . . . H18I H 0.486921 0.058341 0.472683 0.137 Uiso 1 1 calc R U . . . C190 C 0.7241(2) 0.3595(3) 0.95781(16) 0.115(3) Uani 1 1 d . . . . . H19A H 0.736258 0.362175 0.986234 0.172 Uiso 1 1 calc R U . . . H19B H 0.742791 0.364447 0.947468 0.172 Uiso 1 1 calc R U . . . H19C H 0.713611 0.331613 0.950693 0.172 Uiso 1 1 calc R U . . . C192 C 0.4584(2) 0.1445(3) 0.41907(18) 0.112(3) Uani 1 1 d . . . . . H19D H 0.445568 0.169677 0.421575 0.168 Uiso 1 1 calc R U . . . H19E H 0.443272 0.131520 0.393842 0.168 Uiso 1 1 calc R U . . . H19F H 0.483433 0.151702 0.420828 0.168 Uiso 1 1 calc R U . . . C194 C 0.69318(19) 0.3902(3) 0.94126(16) 0.104(3) Uani 1 1 d . . . . . C196 C 0.7218(3) 0.2428(3) 0.9217(2) 0.120(3) Uani 1 1 d . . . . . H19G H 0.707721 0.221157 0.927970 0.180 Uiso 1 1 calc R U . . . H19H H 0.703937 0.263123 0.904283 0.180 Uiso 1 1 calc R U . . . H19I H 0.739170 0.256498 0.945682 0.180 Uiso 1 1 calc R U . . . C198 C 0.7694(2) 0.1903(3) 0.9284(2) 0.137(4) Uani 1 1 d . . . . . H19J H 0.783786 0.202087 0.954397 0.206 Uiso 1 1 calc R U . . . H19K H 0.786993 0.179730 0.918349 0.206 Uiso 1 1 calc R U . . . H19L H 0.753539 0.167563 0.930117 0.206 Uiso 1 1 calc R U . . . C200 C 0.7686(2) 0.2561(3) 0.89496(18) 0.124(3) Uani 1 1 d . . . . . H20A H 0.752817 0.280014 0.882056 0.186 Uiso 1 1 calc R U . . . H20B H 0.780147 0.245008 0.878543 0.186 Uiso 1 1 calc R U . . . H20C H 0.788603 0.264661 0.920111 0.186 Uiso 1 1 calc R U . . . C202 C 0.82370(19) 0.1477(3) 0.7496(3) 0.126(3) Uani 1 1 d . . . . . H20D H 0.850405 0.152349 0.755511 0.189 Uiso 1 1 calc R U . . . H20E H 0.812463 0.128758 0.727497 0.189 Uiso 1 1 calc R U . . . H20F H 0.821837 0.135659 0.772411 0.189 Uiso 1 1 calc R U . . . C204 C 0.62731(19) 0.0525(2) 0.68440(19) 0.0908(19) Uani 1 1 d . . . . . C206 C 0.81317(18) 0.3796(4) 0.85057(18) 0.129(4) Uani 1 1 d . . . . . C208 C 0.5263(2) 0.0411(2) 0.57742(19) 0.094(2) Uani 1 1 d . . . . . H208 H 0.538487 0.014860 0.590780 0.113 Uiso 1 1 calc R U . . . C13 C 0.5656(2) 0.5698(2) 0.69235(17) 0.106(3) Uani 1 1 d . . . . . C105 C 0.6008(3) 0.3568(3) 0.46227(19) 0.122(3) Uani 1 1 d . . . . . H10A H 0.626639 0.345790 0.474239 0.183 Uiso 1 1 calc R U . . . H10B H 0.600921 0.385644 0.470127 0.183 Uiso 1 1 calc R U . . . H10C H 0.590918 0.355198 0.433855 0.183 Uiso 1 1 calc R U . . . C53 C 0.7036(2) 0.0240(2) 0.8690(3) 0.130(4) Uani 1 1 d . . . . . C107 C 0.6520(2) 0.0146(2) 0.6864(2) 0.108(2) Uani 1 1 d . . . . . H10D H 0.657054 0.013948 0.663290 0.161 Uiso 1 1 calc R U . . . H10E H 0.638660 -0.010692 0.687485 0.161 Uiso 1 1 calc R U . . . H10F H 0.676048 0.016421 0.709834 0.161 Uiso 1 1 calc R U . . . C27 C 0.8119(2) 0.3682(3) 0.6337(3) 0.123(3) Uani 1 1 d . . . . . H27A H 0.825738 0.353572 0.658326 0.184 Uiso 1 1 calc R U . . . H27B H 0.805298 0.396002 0.638926 0.184 Uiso 1 1 calc R U . . . H27C H 0.827744 0.370141 0.619562 0.184 Uiso 1 1 calc R U . . . C109 C 0.7422(2) 0.1830(3) 0.5574(2) 0.115(3) Uani 1 1 d . . . . . H10G H 0.733972 0.209949 0.562650 0.172 Uiso 1 1 calc R U . . . H10H H 0.758407 0.186971 0.543794 0.172 Uiso 1 1 calc R U . . . H10I H 0.756576 0.168526 0.582038 0.172 Uiso 1 1 calc R U . . . C55 C 0.6761(2) 0.2801(3) 0.5512(2) 0.104(2) Uani 1 1 d . . . . . C111 C 0.6887(3) 0.1792(3) 0.4924(2) 0.126(3) Uani 1 1 d . . . . . H11A H 0.667140 0.162870 0.474478 0.189 Uiso 1 1 calc R U . . . H11B H 0.707221 0.182433 0.481599 0.189 Uiso 1 1 calc R U . . . H11C H 0.679790 0.206463 0.496113 0.189 Uiso 1 1 calc R U . . . C7 C 0.5945(3) -0.1727(2) 0.7390(3) 0.137(4) Uani 1 1 d . . . . . C113 C 0.7591(3) 0.3651(3) 0.5674(2) 0.133(3) Uani 1 1 d . . . . . H11D H 0.778764 0.365825 0.557898 0.199 Uiso 1 1 calc R U . . . H11E H 0.750873 0.393289 0.569216 0.199 Uiso 1 1 calc R U . . . H11F H 0.737393 0.349006 0.549300 0.199 Uiso 1 1 calc R U . . . C57 C 0.7172(3) 0.1146(3) 0.5249(3) 0.146(4) Uani 1 1 d . . . . . H57A H 0.735865 0.103014 0.549468 0.219 Uiso 1 1 calc R U . . . H57B H 0.728016 0.115383 0.505888 0.219 Uiso 1 1 calc R U . . . H57C H 0.694423 0.097314 0.514858 0.219 Uiso 1 1 calc R U . . . C115 C 0.5900(3) -0.1894(3) 0.7720(4) 0.166(5) Uani 1 1 d . . . E 1 H11G H 0.595157 -0.219134 0.773840 0.249 Uiso 1 1 calc R U . E 1 H11H H 0.564029 -0.184575 0.768643 0.249 Uiso 1 1 calc R U . E 1 H11I H 0.607816 -0.175715 0.795813 0.249 Uiso 1 1 calc R U . E 1 C29 C 0.5264(3) 0.4874(3) 0.5738(3) 0.125(3) Uani 1 1 d . . . . . H29A H 0.502884 0.485396 0.576958 0.188 Uiso 1 1 calc R U . . . H29B H 0.521657 0.502381 0.549702 0.188 Uiso 1 1 calc R U . . . H29C H 0.545511 0.502252 0.596014 0.188 Uiso 1 1 calc R U . . . C117 C 0.7425(2) 0.0136(3) 0.9008(3) 0.146(4) Uani 1 1 d . . . . . C59 C 0.5369(3) 0.3540(3) 0.4511(2) 0.130(3) Uani 1 1 d . . . . . H59A H 0.532085 0.356598 0.423729 0.195 Uiso 1 1 calc R U . . . H59B H 0.536756 0.381430 0.461956 0.195 Uiso 1 1 calc R U . . . H59C H 0.517066 0.336870 0.453146 0.195 Uiso 1 1 calc R U . . . C119 C 0.5195(4) 0.6823(3) 0.6765(3) 0.160(5) Uani 1 1 d . . . . . C15 C 0.5326(2) 0.54759(19) 0.67107(16) 0.099(2) Uani 1 1 d . . . . . C121 C 0.8417(3) 0.3341(4) 0.8635(4) 0.106(5) Uani 0.613(19) 1 d . U P F 1 H12A H 0.827247 0.311181 0.867335 0.160 Uiso 0.613(19) 1 calc R U P F 1 H12B H 0.864474 0.339037 0.887659 0.160 Uiso 0.613(19) 1 calc R U P F 1 H12C H 0.849079 0.327100 0.842595 0.160 Uiso 0.613(19) 1 calc R U P F 1 C61 C 0.8263(6) 0.3554(10) 0.8868(6) 0.115(9) Uani 0.387(19) 1 d . U P F 2 H61A H 0.809050 0.359792 0.899113 0.173 Uiso 0.387(19) 1 calc R U P F 2 H61B H 0.851869 0.364294 0.904628 0.173 Uiso 0.387(19) 1 calc R U P F 2 H61C H 0.826675 0.325963 0.880854 0.173 Uiso 0.387(19) 1 calc R U P F 2 C123 C 0.8368(3) 0.3997(3) 0.8351(2) 0.134(3) Uani 1 1 d . U . . . H12D H 0.845833 0.379216 0.821961 0.201 Uiso 1 1 calc R U . . . H12E H 0.858595 0.412500 0.856393 0.201 Uiso 1 1 calc R U . . . H12F H 0.822133 0.421002 0.816391 0.201 Uiso 1 1 calc R U . . . C31 C 0.6664(2) 0.3872(3) 0.95789(18) 0.124(3) Uani 1 1 d . U . . . H31A H 0.654132 0.360054 0.951955 0.186 Uiso 1 1 calc R U . . . H31B H 0.647129 0.408870 0.946847 0.186 Uiso 1 1 calc R U . . . H31C H 0.679580 0.390783 0.986182 0.186 Uiso 1 1 calc R U . . . C125 C 0.500000 0.06957(19) 0.750000 0.0467(14) Uani 1 2 d S T P . . C63 C 0.7671(3) 0.0513(3) 0.9175(4) 0.181(5) Uani 1 1 d . U . . . H63A H 0.773743 0.063529 0.897625 0.271 Uiso 1 1 calc R U . . . H63B H 0.790234 0.043211 0.940094 0.271 Uiso 1 1 calc R U . . . H63C H 0.753147 0.071602 0.925460 0.271 Uiso 1 1 calc R U . . . C19 C 0.500000 0.43815(18) 0.750000 0.0473(14) Uani 1 2 d S T P . . C127 C 0.7394(3) -0.0080(4) 0.9354(3) 0.178(5) Uani 1 1 d . U . . . H12G H 0.730830 0.011912 0.949389 0.268 Uiso 1 1 calc R U . . . H12H H 0.764257 -0.018942 0.953146 0.268 Uiso 1 1 calc R U . . . H12I H 0.721159 -0.030782 0.925850 0.268 Uiso 1 1 calc R U . . . C129 C 0.5388(4) 0.6980(4) 0.6537(3) 0.183(5) Uani 1 1 d . U . . . H12J H 0.532095 0.680997 0.630353 0.275 Uiso 1 1 calc R U . . . H12K H 0.566312 0.696960 0.669464 0.275 Uiso 1 1 calc R U . . . H12L H 0.531099 0.726691 0.646028 0.275 Uiso 1 1 calc R U . . . C65 C 0.60526(11) 0.25625(15) 0.67275(11) 0.0503(10) Uani 1 1 d . . . . . C131 C 0.63199(12) 0.25516(15) 0.65314(11) 0.0507(10) Uani 1 1 d . . . . . C33 C 0.6319(3) 0.4603(3) 0.68432(19) 0.079(3) Uani 0.5 1 d D U P A 2 O133 O 0.7180(4) 0.4478(5) 0.7521(5) 0.173(6) Uani 0.5 1 d . . P B 1 C67 C 0.500000 0.4857(2) 0.750000 0.0570(17) Uani 1 2 d S T P . . C135 C 0.6910(4) 0.4664(5) 0.7608(5) 0.099(4) Uani 0.5 1 d . U P B 1 C17 C 0.7052(3) 0.4759(5) 0.8054(4) 0.098(4) Uani 0.5 1 d . . P B 1 H17E H 0.710997 0.449842 0.819996 0.147 Uiso 0.5 1 calc R U P B 1 H17F H 0.685488 0.490725 0.809674 0.147 Uiso 0.5 1 calc R U P B 1 H17G H 0.728157 0.492915 0.814313 0.147 Uiso 0.5 1 calc R U P B 1 C137 C 0.4806(4) 0.6970(3) 0.6595(3) 0.186(6) Uani 1 1 d . U . . . H13C H 0.480381 0.727242 0.658000 0.279 Uiso 1 1 calc R U . . . H13D H 0.468020 0.688189 0.675730 0.279 Uiso 1 1 calc R U . . . H13E H 0.467080 0.685474 0.633265 0.279 Uiso 1 1 calc R U . . . C69 C 0.70820(12) 0.33141(16) 0.76348(12) 0.0556(11) Uani 1 1 d . . . . . C139 C 0.6623(4) 0.4818(5) 0.6796(4) 0.103(5) Uani 0.5 1 d D . P A 2 H13F H 0.675752 0.462319 0.670173 0.155 Uiso 0.5 1 calc R U P A 2 H13G H 0.680003 0.493185 0.704723 0.155 Uiso 0.5 1 calc R U P A 2 H13H H 0.651722 0.504247 0.660738 0.155 Uiso 0.5 1 calc R U P A 2 C35 C 0.57074(15) 0.32061(16) 0.57189(12) 0.0626(12) Uani 1 1 d . . . . . C141 C 0.3834(3) 0.3221(3) 0.4653(2) 0.159(5) Uani 1 1 d . . . . . H14E H 0.378446 0.343235 0.481009 0.239 Uiso 1 1 calc R U . . . H14F H 0.359355 0.310397 0.446578 0.239 Uiso 1 1 calc R U . . . H14G H 0.396836 0.334571 0.451306 0.239 Uiso 1 1 calc R U . . . C71 C 0.59145(13) -0.03952(16) 0.73607(16) 0.0660(13) Uani 1 1 d . . . . . C143 C 0.4188(3) 0.2522(4) 0.4760(3) 0.188(6) Uani 1 1 d . U . . . H14H H 0.438944 0.259957 0.468431 0.282 Uiso 1 1 calc R U . . . H14I H 0.396972 0.241640 0.453242 0.282 Uiso 1 1 calc R U . . . H14J H 0.428135 0.230608 0.496066 0.282 Uiso 1 1 calc R U . . . C9 C 0.5621(3) 0.6126(2) 0.6920(2) 0.141(4) Uani 1 1 d . . . . . H9 H 0.584382 0.629074 0.703269 0.169 Uiso 1 1 calc R U . . . C145 C 0.60346(14) 0.49037(17) 0.80557(13) 0.0666(13) Uani 1 1 d . . . . . C73 C 0.42535(13) 0.44293(16) 0.55381(13) 0.0616(12) Uani 1 1 d . . . . . H73 H 0.416237 0.421485 0.534963 0.074 Uiso 1 1 calc R U . . . C147 C 0.5251(3) 0.6331(3) 0.6748(3) 0.132(3) Uani 1 1 d . U . . . C37 C 0.43940(13) 0.08775(18) 0.62087(13) 0.0654(13) Uani 1 1 d . . . . . C75 C 0.3803(3) 0.2665(3) 0.5057(3) 0.156(5) Uani 1 1 d . . . . . H75A H 0.394708 0.246994 0.526555 0.234 Uiso 1 1 calc R U . . . H75B H 0.360724 0.251572 0.484000 0.234 Uiso 1 1 calc R U . . . H75C H 0.368301 0.287197 0.515698 0.234 Uiso 1 1 calc R U . . . C149 C 0.66861(14) 0.15092(15) 0.83088(13) 0.0601(12) Uani 1 1 d . . . . . C151 C 0.67699(13) 0.33414(18) 0.80953(12) 0.0609(12) Uani 1 1 d . . . . . H15A H 0.654127 0.330347 0.784729 0.073 Uiso 1 1 calc R U . . . H15B H 0.682127 0.307390 0.823515 0.073 Uiso 1 1 calc R U . . . C153 C 0.66785(16) 0.16325(17) 0.79557(14) 0.0676(13) Uani 1 1 d . . . . . C77 C 0.59767(14) 0.34868(16) 0.59547(12) 0.0607(12) Uani 1 1 d . . . . . C155 C 0.71437(16) 0.37260(18) 0.60999(15) 0.0697(14) Uani 1 1 d . . . . . H155 H 0.707690 0.384064 0.584885 0.084 Uiso 1 1 calc R U . . . C157 C 0.61203(16) -0.03424(17) 0.80903(17) 0.0794(17) Uani 1 1 d . . . . . H15C H 0.587420 -0.022824 0.806057 0.095 Uiso 1 1 calc R U . . . H15D H 0.619977 -0.054517 0.830593 0.095 Uiso 1 1 calc R U . . . C159 C 0.4199(2) -0.0827(3) 0.5914(3) 0.138(3) Uani 1 1 d D U . . . C79 C 0.62034(15) 0.16796(19) 0.55436(13) 0.0689(14) Uani 1 1 d . . . . . C215 C 0.3452(4) 0.1132(8) 0.4933(3) 0.104(7) Uani 0.57(3) 1 d . U P D 1 H21A H 0.318498 0.113908 0.474456 0.156 Uiso 0.57(3) 1 calc R U P D 1 H21B H 0.356699 0.087280 0.490375 0.156 Uiso 0.57(3) 1 calc R U P D 1 H21C H 0.358606 0.136608 0.488582 0.156 Uiso 0.57(3) 1 calc R U P D 1 C161 C 0.64169(16) 0.11811(16) 0.83175(14) 0.0664(13) Uani 1 1 d . . . . . H16G H 0.617897 0.120465 0.807635 0.080 Uiso 1 1 calc R U . . . H16H H 0.635482 0.123906 0.853947 0.080 Uiso 1 1 calc R U . . . C81 C 0.3400(4) 0.1470(10) 0.4981(5) 0.099(8) Uani 0.43(3) 1 d . U P D 2 H81A H 0.357318 0.141797 0.486019 0.148 Uiso 0.43(3) 1 calc R U P D 2 H81B H 0.344065 0.175108 0.508795 0.148 Uiso 0.43(3) 1 calc R U P D 2 H81C H 0.313781 0.144184 0.478466 0.148 Uiso 0.43(3) 1 calc R U P D 2 C163 C 0.3233(4) 0.0884(6) 0.5426(4) 0.081(5) Uani 0.489(17) 1 d . . P D 1 H16I H 0.298144 0.085910 0.520847 0.122 Uiso 0.489(17) 1 calc R U P D 1 H16J H 0.320922 0.100460 0.565114 0.122 Uiso 0.489(17) 1 calc R U P D 1 H16K H 0.334945 0.060989 0.549485 0.122 Uiso 0.489(17) 1 calc R U P D 1 C41 C 0.47383(15) 0.1458(2) 0.51859(14) 0.0751(15) Uani 1 1 d . . . . . H41 H 0.448900 0.137182 0.513537 0.090 Uiso 1 1 calc R U . . . C165 C 0.3439(4) 0.0683(6) 0.5080(5) 0.117(6) Uani 0.511(17) 1 d . U P D 2 H16L H 0.317565 0.063880 0.489079 0.176 Uiso 0.511(17) 1 calc R U P D 2 H16M H 0.351478 0.046162 0.527532 0.176 Uiso 0.511(17) 1 calc R U P D 2 H16N H 0.360409 0.068008 0.494588 0.176 Uiso 0.511(17) 1 calc R U P D 2 C167 C 0.8128(4) 0.3898(5) 0.8864(3) 0.096(5) Uani 0.564(18) 1 d . U P F 1 H16O H 0.792242 0.409443 0.882000 0.143 Uiso 0.564(18) 1 calc R U P F 1 H16P H 0.837088 0.402476 0.903539 0.143 Uiso 0.564(18) 1 calc R U P F 1 H16Q H 0.808891 0.364770 0.898707 0.143 Uiso 0.564(18) 1 calc R U P F 1 C83 C 0.43218(16) 0.33806(18) 0.54951(15) 0.0749(15) Uani 1 1 d . . . . . H83 H 0.406741 0.346802 0.541681 0.090 Uiso 1 1 calc R U . . . C21 C 0.8026(5) 0.4311(8) 0.8599(7) 0.131(9) Uani 0.436(18) 1 d . U P F 2 H21D H 0.799611 0.448904 0.837883 0.197 Uiso 0.436(18) 1 calc R U P F 2 H21E H 0.823366 0.441515 0.883652 0.197 Uiso 0.436(18) 1 calc R U P F 2 H21F H 0.779059 0.431070 0.863185 0.197 Uiso 0.436(18) 1 calc R U P F 2 C85 C 0.76039(15) 0.1811(2) 0.72692(16) 0.0739(15) Uani 1 1 d . . . . . C169 C 0.5404(5) 0.6954(4) 0.7206(3) 0.232(9) Uani 1 1 d . . . . . H16R H 0.564854 0.708639 0.726805 0.348 Uiso 1 1 d R U . . . H16S H 0.544364 0.669559 0.735245 0.348 Uiso 1 1 d R U . . . H16T H 0.524474 0.713999 0.727705 0.348 Uiso 1 1 d R U . . . C43 C 0.47696(16) 0.29459(18) 0.54044(14) 0.0757(16) Uani 1 1 d . . . . . H43 H 0.482547 0.273167 0.526606 0.091 Uiso 1 1 calc R U . . . C171 C 0.6394(8) 0.6325(6) 0.8426(6) 0.159(9) Uani 0.54(2) 1 d D U P C 1 H17H H 0.656458 0.645723 0.833116 0.238 Uiso 0.54(2) 1 calc R U P C 1 H17I H 0.639120 0.648532 0.864341 0.238 Uiso 0.54(2) 1 calc R U P C 1 H17J H 0.613731 0.631441 0.821456 0.238 Uiso 0.54(2) 1 calc R U P C 1 C173 C 0.6737(8) 0.6218(8) 0.8517(6) 0.132(9) Uani 0.46(2) 1 d D U P C 2 H17K H 0.672806 0.620852 0.825524 0.197 Uiso 0.46(2) 1 calc R U P C 2 H17L H 0.699896 0.618433 0.871152 0.197 Uiso 0.46(2) 1 calc R U P C 2 H17M H 0.663815 0.648389 0.855552 0.197 Uiso 0.46(2) 1 calc R U P C 2 C175 C 0.6955(4) 0.5923(7) 0.8600(6) 0.125(7) Uani 0.54(2) 1 d D U P C 1 H17N H 0.695687 0.586532 0.834775 0.188 Uiso 0.54(2) 1 calc R U P C 1 H17O H 0.710593 0.571341 0.878950 0.188 Uiso 0.54(2) 1 calc R U P C 1 H17P H 0.706399 0.619695 0.869115 0.188 Uiso 0.54(2) 1 calc R U P C 1 C87 C 0.68376(15) 0.11471(18) 0.64980(14) 0.0679(13) Uani 1 1 d . . . . . H87A H 0.702395 0.092560 0.653145 0.081 Uiso 1 1 calc R U . . . H87B H 0.661833 0.101805 0.652131 0.081 Uiso 1 1 calc R U . . . C11 C 0.6409(6) 0.5871(7) 0.8948(5) 0.114(6) Uani 0.54(2) 1 d D U P C 1 H11J H 0.649354 0.612078 0.910906 0.171 Uiso 0.54(2) 1 calc R U P C 1 H11K H 0.653485 0.562888 0.910455 0.171 Uiso 0.54(2) 1 calc R U P C 1 H11L H 0.613403 0.584236 0.885259 0.171 Uiso 0.54(2) 1 calc R U P C 1 C177 C 0.65554(15) 0.07415(16) 0.83523(14) 0.0705(14) Uani 1 1 d . . . . . C89 C 0.6131(7) 0.6244(8) 0.8468(8) 0.176(11) Uani 0.46(2) 1 d D U P C 2 H89A H 0.622364 0.650949 0.859925 0.263 Uiso 0.46(2) 1 calc R U P C 2 H89B H 0.596465 0.611578 0.856995 0.263 Uiso 0.46(2) 1 calc R U P C 2 H89C H 0.598934 0.629069 0.818744 0.263 Uiso 0.46(2) 1 calc R U P C 2 C179 C 0.6375(5) -0.1838(4) 0.7512(5) 0.206(6) Uani 1 1 d . U . . . H17Q H 0.651439 -0.182887 0.779583 0.309 Uiso 1 1 calc R U . . . H17R H 0.648473 -0.163697 0.739552 0.309 Uiso 1 1 calc R U . . . H17S H 0.639316 -0.211576 0.741837 0.309 Uiso 1 1 calc R U . . . C45 C 0.56592(19) 0.31534(18) 0.53335(14) 0.0791(17) Uani 1 1 d . . . . . H45 H 0.547309 0.296431 0.516975 0.095 Uiso 1 1 calc R U . . . C181 C 0.60436(17) -0.10177(19) 0.7724(2) 0.093(2) Uani 1 1 d . . . . . H181 H 0.613467 -0.115644 0.796723 0.112 Uiso 1 1 calc R U . . . C91 C 0.7606(2) -0.0147(3) 0.8844(4) 0.168(5) Uani 1 1 d . U . . . H91A H 0.746863 -0.041035 0.878189 0.251 Uiso 1 1 calc R U . . . H91B H 0.786868 -0.019534 0.903385 0.251 Uiso 1 1 calc R U . . . H91C H 0.760455 -0.002764 0.860652 0.251 Uiso 1 1 calc R U . . . C183 C 0.77536(19) 0.3442(2) 0.60877(17) 0.0831(17) Uani 1 1 d . . . . . C185 C 0.4963(2) 0.56584(19) 0.65287(16) 0.109(3) Uani 1 1 d . . . . . C23 C 0.46278(18) 0.1144(2) 0.45186(16) 0.0839(17) Uani 1 1 d . . . . . C187 C 0.4935(3) 0.6087(2) 0.6545(2) 0.123(3) Uani 1 1 d . U . . . H187 H 0.469388 0.621471 0.641416 0.148 Uiso 1 1 calc R U . . . C93 C 0.60746(19) 0.5367(2) 0.75724(16) 0.0845(18) Uani 1 1 d . . . . . C47 C 0.59134(19) -0.12536(19) 0.7380(2) 0.096(2) Uani 1 1 d . . . . . C189 C 0.5827(5) -0.1936(4) 0.6999(4) 0.118(6) Uani 0.560(15) 1 d . . P E 1 H18J H 0.591318 -0.222373 0.703809 0.177 Uiso 0.560(15) 1 calc R U P E 1 H18K H 0.594121 -0.179019 0.684925 0.177 Uiso 0.560(15) 1 calc R U P E 1 H18L H 0.555043 -0.192815 0.685584 0.177 Uiso 0.560(15) 1 calc R U P E 1 C95 C 0.5445(4) -0.1867(5) 0.7165(6) 0.113(8) Uani 0.440(15) 1 d . . P E 2 H95A H 0.535501 -0.187619 0.688199 0.169 Uiso 0.440(15) 1 calc R U P E 2 H95B H 0.529985 -0.166031 0.723325 0.169 Uiso 0.440(15) 1 calc R U P E 2 H95C H 0.541225 -0.213882 0.726014 0.169 Uiso 0.440(15) 1 calc R U P E 2 C191 C 0.6524(3) 0.5911(3) 0.8555(3) 0.138(3) Uani 1 1 d D U . . . C112 C 0.3813(2) 0.4581(2) 0.47230(17) 0.107(3) Uani 1 1 d . . . . . H11M H 0.403806 0.442823 0.474407 0.161 Uiso 1 1 calc R U . . . H11N H 0.366719 0.466985 0.445295 0.161 Uiso 1 1 calc R U . . . H11O H 0.365590 0.440121 0.480155 0.161 Uiso 1 1 calc R U . . . C193 C 0.5728(2) 0.2872(2) 0.46239(16) 0.094(2) Uani 1 1 d . . . . . H19M H 0.595712 0.271958 0.479209 0.141 Uiso 1 1 calc R U . . . H19N H 0.569249 0.285223 0.435286 0.141 Uiso 1 1 calc R U . . . H19O H 0.550822 0.275211 0.464716 0.141 Uiso 1 1 calc R U . . . C97 C 0.4157(2) 0.5246(2) 0.48557(18) 0.100(2) Uani 1 1 d . . . . . H97A H 0.421491 0.549756 0.501470 0.151 Uiso 1 1 calc R U . . . H97B H 0.400809 0.531837 0.458135 0.151 Uiso 1 1 calc R U . . . H97C H 0.439396 0.511329 0.488680 0.151 Uiso 1 1 calc R U . . . C195 C 0.35722(18) 0.5188(2) 0.49593(19) 0.097(2) Uani 1 1 d . . . . . H19P H 0.342896 0.500851 0.505583 0.145 Uiso 1 1 calc R U . . . H19Q H 0.341300 0.526272 0.468775 0.145 Uiso 1 1 calc R U . . . H19R H 0.364883 0.543927 0.511831 0.145 Uiso 1 1 calc R U . . . C49 C 0.34766(17) 0.1158(3) 0.53090(17) 0.101(2) Uani 1 1 d . . . . . C197 C 0.6301(3) 0.5593(2) 0.82514(19) 0.113(3) Uani 1 1 d . . . . . C99 C 0.6231(2) 0.5665(2) 0.78678(19) 0.112(3) Uani 1 1 d . . . . . H99 H 0.629214 0.592848 0.780045 0.135 Uiso 1 1 calc R U . . . C199 C 0.5770(3) 0.3328(3) 0.47486(19) 0.125(3) Uani 1 1 d . . . . . C25 C 0.6704(2) 0.2710(3) 0.5852(2) 0.103(2) Uani 1 1 d . . . . . H25A H 0.643160 0.270355 0.578315 0.154 Uiso 1 1 calc R U . . . H25B H 0.682497 0.292391 0.604924 0.154 Uiso 1 1 calc R U . . . H25C H 0.681555 0.244048 0.595619 0.154 Uiso 1 1 calc R U . . . C201 C 0.5492(2) 0.0569(3) 0.5579(2) 0.120(3) Uani 1 1 d . . . . . H20G H 0.550181 0.036093 0.539695 0.181 Uiso 1 1 calc R U . . . H20H H 0.574896 0.062946 0.577477 0.181 Uiso 1 1 calc R U . . . H20I H 0.537598 0.082285 0.543681 0.181 Uiso 1 1 calc R U . . . C101 C 0.4247(2) 0.1018(3) 0.45055(19) 0.109(2) Uani 1 1 d . . . . . H10J H 0.428772 0.085867 0.473982 0.164 Uiso 1 1 calc R U . . . H10K H 0.410915 0.084721 0.427423 0.164 Uiso 1 1 calc R U . . . H10L H 0.409785 0.126543 0.449400 0.164 Uiso 1 1 calc R U . . . C203 C 0.6778(2) -0.0076(2) 0.8496(3) 0.140(4) Uani 1 1 d . . . . . H203 H 0.685825 -0.035571 0.854689 0.167 Uiso 1 1 calc R U . . . C51 C 0.7836(3) 0.3009(3) 0.6073(3) 0.124(3) Uani 1 1 d . . . . . H51A H 0.794206 0.296764 0.588369 0.186 Uiso 1 1 calc R U . . . H51B H 0.760191 0.284848 0.599350 0.186 Uiso 1 1 calc R U . . . H51C H 0.801934 0.291779 0.633057 0.186 Uiso 1 1 calc R U . . . C205 C 0.8071(2) 0.2094(3) 0.7043(2) 0.106(2) Uani 1 1 d . . . . . H20J H 0.792650 0.235261 0.696962 0.160 Uiso 1 1 calc R U . . . H20K H 0.797735 0.190412 0.682065 0.160 Uiso 1 1 calc R U . . . H20L H 0.833982 0.215293 0.711844 0.160 Uiso 1 1 calc R U . . . C103 C 0.7139(3) 0.4334(4) 0.9555(3) 0.178(5) Uani 1 1 d . . . . . H10M H 0.724271 0.434969 0.983996 0.266 Uiso 1 1 calc R U . . . H10N H 0.695692 0.455837 0.943975 0.266 Uiso 1 1 calc R U . . . H10O H 0.734528 0.435890 0.947482 0.266 Uiso 1 1 calc R U . . . C207 C 0.5119(3) 0.4233(4) 0.5324(3) 0.167(5) Uani 1 1 d . . . . . H20M H 0.524715 0.398039 0.530158 0.250 Uiso 1 1 calc R U . . . H20N H 0.506423 0.440821 0.509526 0.250 Uiso 1 1 calc R U . . . H20O H 0.488171 0.416025 0.533766 0.250 Uiso 1 1 calc R U . . . O37 O 0.5722(2) 0.3716(3) 0.7491(2) 0.087(2) Uani 0.5 1 d . . P B 2 C209 C 0.5285(5) 0.3244(5) 0.7037(4) 0.110(4) Uani 0.5 1 d D U P B 2 H20P H 0.509286 0.344964 0.688745 0.164 Uiso 0.5 1 d R U P . . H20Q H 0.516106 0.298024 0.703485 0.164 Uiso 0.5 1 d R U P . . H20R H 0.546226 0.320764 0.691866 0.164 Uiso 0.5 1 d R U P . . C210 C 0.5501(5) 0.3383(5) 0.7430(4) 0.115(4) Uani 0.5 1 d D U P B 2 C212 C 0.5254(5) 0.1844(6) 0.7051(5) 0.123(4) Uani 0.5 1 d D U P . . H21G H 0.507071 0.186201 0.716322 0.185 Uiso 0.5 1 calc R U P . . H21H H 0.525882 0.156065 0.696125 0.185 Uiso 0.5 1 calc R U P . . H21I H 0.518060 0.203451 0.683018 0.185 Uiso 0.5 1 calc R U P . . C214 C 0.5799(6) 0.2373(5) 0.7570(6) 0.134(5) Uani 0.5 1 d D U P . . H21J H 0.587640 0.254990 0.740767 0.201 Uiso 0.5 1 calc R U P . . H21K H 0.601786 0.231756 0.781776 0.201 Uiso 0.5 1 calc R U P . . H21L H 0.560135 0.251228 0.762007 0.201 Uiso 0.5 1 calc R U P . . C211 C 0.5438(6) 0.3317(6) 0.7807(5) 0.141(5) Uani 0.5 1 d D U P B 2 H21M H 0.567503 0.337449 0.803697 0.212 Uiso 0.5 1 calc R U P B 2 H21N H 0.536116 0.303079 0.781675 0.212 Uiso 0.5 1 calc R U P B 2 H21O H 0.524017 0.350527 0.780303 0.212 Uiso 0.5 1 calc R U P B 2 C213 C 0.5642(6) 0.1957(6) 0.7355(6) 0.139(4) Uani 0.5 1 d D U P . . C2 C 0.3896(4) -0.0906(6) 0.6015(5) 0.095(4) Uani 0.522(11) 1 d D U P G 1 H2A H 0.373122 -0.112013 0.584284 0.142 Uiso 0.522(11) 1 calc R U P G 1 H2B H 0.375025 -0.065232 0.598701 0.142 Uiso 0.522(11) 1 calc R U P G 1 H2C H 0.399748 -0.100189 0.628567 0.142 Uiso 0.522(11) 1 calc R U P G 1 C6 C 0.4414(7) -0.1284(6) 0.5896(6) 0.119(6) Uani 0.522(11) 1 d D U P G 1 H6A H 0.456611 -0.138321 0.616171 0.178 Uiso 0.522(11) 1 calc R U P G 1 H6B H 0.457901 -0.123915 0.576459 0.178 Uiso 0.522(11) 1 calc R U P G 1 H6C H 0.422082 -0.148986 0.575242 0.178 Uiso 0.522(11) 1 calc R U P G 1 C4 C 0.4089(5) -0.0730(5) 0.5495(3) 0.117(5) Uani 0.522(11) 1 d D U P G 1 H4A H 0.388892 -0.092095 0.533109 0.175 Uiso 0.522(11) 1 calc R U P G 1 H4B H 0.430970 -0.076080 0.543851 0.175 Uiso 0.522(11) 1 calc R U P G 1 H4C H 0.399472 -0.044567 0.544071 0.175 Uiso 0.522(11) 1 calc R U P G 1 C1 C 0.4241(6) -0.1154(5) 0.6292(6) 0.135(6) Uani 0.478(11) 1 d D U P G 2 H1A H 0.403754 -0.135992 0.619678 0.202 Uiso 0.478(11) 1 calc R U P G 2 H1B H 0.422250 -0.099221 0.650143 0.202 Uiso 0.478(11) 1 calc R U P G 2 H1C H 0.448693 -0.129424 0.639200 0.202 Uiso 0.478(11) 1 calc R U P G 2 C3 C 0.3810(4) -0.0654(7) 0.5828(7) 0.122(6) Uani 0.478(11) 1 d D U P G 2 H3A H 0.361862 -0.087005 0.571309 0.183 Uiso 0.478(11) 1 calc R U P G 2 H3B H 0.375430 -0.042260 0.564477 0.183 Uiso 0.478(11) 1 calc R U P G 2 H3C H 0.380620 -0.055590 0.607037 0.183 Uiso 0.478(11) 1 calc R U P G 2 C5 C 0.4328(7) -0.1159(6) 0.5751(6) 0.119(6) Uani 0.478(11) 1 d D U P G 2 H5A H 0.414760 -0.138924 0.568427 0.178 Uiso 0.478(11) 1 calc R U P G 2 H5B H 0.457718 -0.125245 0.594095 0.178 Uiso 0.478(11) 1 calc R U P G 2 H5C H 0.434641 -0.106247 0.551497 0.178 Uiso 0.478(11) 1 calc R U P G 2 O29A O 0.6353(5) 0.4082(4) 0.7814(3) 0.062(5) Uani 0.40(2) 1 d . U P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti1 0.0568(5) 0.0612(5) 0.0349(4) 0.0059(3) 0.0031(3) -0.0050(4) Ti2 0.0959(8) 0.0985(8) 0.0300(4) -0.0039(4) -0.0012(4) 0.0298(6) Ti3 0.0502(5) 0.0981(7) 0.0451(5) -0.0184(4) 0.0041(4) -0.0028(5) Ti4 0.0447(4) 0.0733(5) 0.0316(4) 0.0012(3) 0.0077(3) -0.0060(4) Ti5 0.0468(4) 0.0700(5) 0.0306(4) -0.0049(3) 0.0087(3) -0.0031(4) Ti6 0.0590(5) 0.0937(7) 0.0309(4) -0.0040(4) 0.0037(4) -0.0274(5) Ti7 0.0402(4) 0.0789(6) 0.0383(4) -0.0041(4) 0.0025(3) -0.0068(4) Ti8 0.0386(4) 0.0614(5) 0.0383(4) -0.0052(3) 0.0035(3) -0.0049(3) O1 0.0377(14) 0.0530(17) 0.0481(16) -0.0044(13) 0.0045(12) 0.0038(13) O4 0.0506(17) 0.072(2) 0.0341(14) -0.0033(14) 0.0147(13) -0.0025(14) O6 0.0457(16) 0.0701(19) 0.0367(14) -0.0053(13) 0.0078(12) -0.0066(14) O8 0.0535(17) 0.0510(16) 0.0363(14) 0.0019(12) 0.0060(13) 0.0008(13) O10 0.0412(15) 0.079(2) 0.0342(14) 0.0016(13) 0.0064(12) -0.0047(14) O12 0.0415(15) 0.072(2) 0.0374(14) -0.0044(13) 0.0052(12) -0.0049(14) O14 0.0402(15) 0.074(2) 0.0397(15) -0.0123(13) 0.0024(12) -0.0121(14) O16 0.0493(17) 0.081(2) 0.0334(14) 0.0029(13) 0.0130(13) -0.0049(16) O18 0.0451(16) 0.080(2) 0.0347(14) -0.0027(13) 0.0073(13) -0.0077(14) O20 0.0441(16) 0.076(2) 0.0332(14) -0.0032(14) 0.0093(12) -0.0071(14) O22 0.0449(16) 0.072(2) 0.0365(14) -0.0070(13) 0.0129(12) -0.0070(15) O24 0.0548(17) 0.0696(19) 0.0342(14) -0.0075(13) 0.0096(13) -0.0033(15) O26 0.0564(18) 0.074(2) 0.0337(14) 0.0038(13) 0.0055(13) 0.0049(15) O28 0.0536(17) 0.076(2) 0.0369(15) 0.0010(13) 0.0127(13) -0.0084(15) O30 0.0501(17) 0.084(2) 0.0295(14) -0.0022(14) 0.0049(12) -0.0023(15) O32 0.0517(17) 0.076(2) 0.0374(15) 0.0008(14) 0.0089(13) -0.0081(15) O34 0.0420(16) 0.066(2) 0.0563(18) -0.0086(14) 0.0082(14) -0.0032(14) O36 0.0476(17) 0.0658(19) 0.0401(15) -0.0016(13) 0.0024(13) -0.0053(14) O9 0.064(2) 0.075(2) 0.0390(16) -0.0004(14) 0.0051(14) 0.0018(16) O19 0.0556(18) 0.076(2) 0.0393(15) -0.0052(14) 0.0144(14) -0.0010(15) O5 0.0581(18) 0.0497(17) 0.0474(16) 0.0054(13) 0.0028(14) -0.0023(14) O21 0.066(2) 0.0618(19) 0.0431(16) 0.0095(14) -0.0044(15) -0.0044(16) O11 0.0400(16) 0.093(2) 0.0467(17) -0.0105(16) 0.0062(13) -0.0045(16) O23 0.095(3) 0.064(2) 0.0446(17) 0.0076(15) 0.0083(17) -0.0190(19) O3 0.086(3) 0.086(3) 0.057(2) -0.0121(18) 0.0313(19) -0.005(2) O25 0.155(4) 0.117(3) 0.050(2) -0.031(2) 0.045(2) -0.078(3) O13 0.166(5) 0.108(4) 0.115(4) 0.034(3) 0.096(4) 0.026(3) O27 0.118(3) 0.109(3) 0.066(2) -0.002(2) 0.035(2) -0.003(3) O7 0.051(3) 0.081(4) 0.051(3) 0.002(3) 0.029(3) -0.005(3) O29 0.055(5) 0.084(5) 0.031(3) -0.001(3) 0.009(3) -0.002(4) O15 0.093(5) 0.081(5) 0.129(6) 0.004(4) 0.072(5) -0.028(4) O31 0.058(4) 0.091(6) 0.090(6) -0.011(4) 0.023(4) -0.002(4) O2 0.0486(16) 0.0513(16) 0.0356(14) -0.0020(12) 0.0062(12) -0.0046(13) O33 0.056(2) 0.098(3) 0.090(3) -0.031(2) 0.006(2) -0.006(2) O38 0.080(3) 0.092(3) 0.091(3) 0.001(2) 0.031(2) -0.001(2) O35 0.074(3) 0.109(3) 0.073(3) -0.005(2) 0.022(2) 0.003(2) N1 0.158(7) 0.173(7) 0.094(5) 0.019(5) 0.071(5) 0.023(6) C108 0.046(3) 0.048(3) 0.034(3) 0.000 -0.003(2) 0.000 C39 0.132(6) 0.135(6) 0.149(7) 0.056(5) 0.066(5) 0.004(5) C60 0.047(2) 0.060(3) 0.047(2) -0.0006(19) 0.0159(19) 0.001(2) C8 0.040(2) 0.076(3) 0.038(2) 0.004(2) 0.0041(18) -0.003(2) C10 0.046(2) 0.072(3) 0.037(2) 0.0035(19) 0.0091(18) -0.001(2) C12 0.048(2) 0.062(3) 0.046(2) 0.005(2) -0.001(2) 0.001(2) C14 0.050(2) 0.067(3) 0.044(2) 0.006(2) -0.001(2) -0.010(2) C16 0.045(2) 0.094(4) 0.033(2) 0.008(2) 0.0075(19) 0.005(2) C18 0.055(3) 0.077(3) 0.035(2) -0.007(2) 0.0077(19) 0.004(2) C20 0.047(2) 0.086(3) 0.041(2) -0.014(2) 0.004(2) 0.006(2) C22 0.047(3) 0.087(4) 0.042(2) -0.014(2) 0.003(2) -0.022(2) C24 0.055(3) 0.061(3) 0.046(2) 0.003(2) 0.003(2) -0.003(2) C26 0.047(2) 0.068(3) 0.039(2) -0.0013(19) 0.0075(18) -0.005(2) C28 0.053(3) 0.063(3) 0.044(2) 0.007(2) -0.009(2) 0.001(2) C30 0.044(2) 0.098(4) 0.039(2) -0.012(2) 0.0075(19) 0.004(2) C32 0.061(3) 0.083(3) 0.042(2) -0.005(2) 0.021(2) -0.012(2) C34 0.049(3) 0.089(4) 0.040(2) -0.009(2) 0.003(2) 0.004(2) C36 0.064(3) 0.068(3) 0.040(2) 0.000(2) 0.008(2) -0.007(2) C38 0.062(3) 0.062(3) 0.035(2) 0.0012(19) 0.001(2) 0.002(2) C40 0.061(3) 0.077(3) 0.045(2) -0.007(2) 0.022(2) -0.019(2) C42 0.054(3) 0.070(3) 0.044(2) 0.003(2) 0.000(2) -0.008(2) C44 0.053(3) 0.090(4) 0.039(2) 0.006(2) 0.016(2) -0.002(2) C46 0.058(3) 0.079(3) 0.049(3) -0.016(2) 0.023(2) -0.007(2) C48 0.048(2) 0.060(3) 0.056(3) 0.007(2) 0.004(2) -0.004(2) C50 0.050(3) 0.065(3) 0.047(2) 0.003(2) -0.005(2) -0.009(2) C52 0.045(2) 0.096(4) 0.043(2) -0.011(2) 0.010(2) -0.017(2) C54 0.048(3) 0.086(4) 0.050(3) -0.006(2) 0.008(2) -0.013(2) C56 0.114(13) 0.114(12) 0.061(8) -0.039(8) 0.029(9) -0.029(10) C58 0.059(3) 0.082(4) 0.043(2) 0.009(2) -0.005(2) -0.005(3) C62 0.050(3) 0.082(3) 0.044(2) -0.008(2) 0.011(2) -0.010(2) C64 0.047(2) 0.097(4) 0.038(2) 0.003(2) 0.014(2) 0.003(2) C66 0.058(3) 0.083(3) 0.046(2) -0.003(2) 0.015(2) -0.002(2) C68 0.061(3) 0.077(3) 0.042(2) -0.004(2) -0.001(2) -0.016(2) C70 0.060(3) 0.091(4) 0.055(3) -0.005(2) 0.026(2) -0.010(3) C72 0.045(3) 0.063(3) 0.080(4) -0.006(3) -0.002(2) -0.006(2) C74 0.046(2) 0.085(3) 0.045(2) 0.004(2) 0.011(2) -0.006(2) C76 0.050(3) 0.103(4) 0.041(2) -0.014(2) 0.010(2) -0.001(3) C78 0.056(3) 0.059(3) 0.053(3) 0.004(2) 0.001(2) -0.007(2) C80 0.046(3) 0.117(5) 0.047(3) -0.015(3) 0.012(2) -0.005(3) C82 0.045(2) 0.104(4) 0.044(2) -0.011(2) 0.006(2) -0.012(3) C84 0.077(3) 0.061(3) 0.047(3) 0.007(2) -0.010(2) -0.003(3) C86 0.076(3) 0.072(3) 0.043(2) -0.004(2) 0.022(2) -0.018(3) C88 0.046(3) 0.131(5) 0.034(2) -0.007(3) 0.009(2) 0.002(3) C90 0.062(3) 0.093(4) 0.041(2) -0.016(2) 0.015(2) 0.000(3) C92 0.057(3) 0.099(4) 0.033(2) -0.003(2) 0.007(2) 0.000(3) C94 0.053(3) 0.096(4) 0.042(2) 0.003(2) 0.019(2) 0.000(2) C96 0.056(3) 0.071(3) 0.077(3) -0.020(3) 0.021(3) -0.010(2) C98 0.045(2) 0.092(4) 0.046(2) -0.017(2) 0.009(2) 0.003(2) C100 0.074(3) 0.063(3) 0.054(3) 0.011(2) -0.006(2) 0.000(3) C102 0.040(2) 0.111(4) 0.041(2) -0.001(2) 0.007(2) 0.005(2) C104 0.078(4) 0.094(4) 0.053(3) -0.010(3) 0.034(3) -0.022(3) C106 0.045(3) 0.126(5) 0.048(3) -0.008(3) 0.006(2) -0.001(3) C110 0.067(3) 0.100(4) 0.046(3) 0.018(3) -0.001(2) 0.002(3) C114 0.044(3) 0.132(5) 0.045(3) -0.003(3) 0.014(2) -0.005(3) C116 0.050(3) 0.122(5) 0.041(3) 0.000(3) 0.006(2) 0.008(3) C118 0.078(3) 0.068(3) 0.040(2) 0.004(2) 0.016(2) -0.004(3) C120 0.060(3) 0.107(4) 0.052(3) -0.014(3) 0.018(2) 0.005(3) C122 0.051(3) 0.105(4) 0.061(3) -0.002(3) 0.020(2) 0.004(3) C124 0.055(3) 0.072(3) 0.066(3) -0.008(3) 0.005(2) -0.014(2) C126 0.046(3) 0.150(6) 0.041(3) -0.009(3) 0.008(2) -0.016(3) C128 0.052(3) 0.091(4) 0.056(3) -0.024(3) 0.014(2) -0.016(3) C130 0.073(3) 0.097(4) 0.041(2) -0.005(2) 0.020(2) -0.002(3) C132 0.049(3) 0.117(5) 0.062(3) -0.026(3) 0.008(2) -0.025(3) C134 0.077(3) 0.100(4) 0.042(2) 0.010(2) 0.028(2) 0.009(3) C136 0.072(3) 0.109(4) 0.036(2) -0.014(2) 0.016(2) -0.007(3) C138 0.086(4) 0.095(4) 0.042(3) 0.006(3) -0.009(3) -0.035(3) C140 0.063(3) 0.090(4) 0.060(3) -0.004(3) -0.015(3) 0.012(3) C142 0.061(3) 0.081(4) 0.071(3) -0.029(3) 0.020(3) -0.014(3) C144 0.077(3) 0.077(3) 0.047(3) 0.004(2) 0.021(2) -0.005(3) C146 0.050(3) 0.110(4) 0.044(2) -0.007(3) 0.009(2) 0.009(3) C148 0.070(3) 0.123(5) 0.044(3) -0.014(3) 0.024(3) 0.002(3) C150 0.063(3) 0.127(5) 0.038(2) -0.014(3) 0.012(2) 0.000(3) C152 0.057(3) 0.074(4) 0.071(3) 0.005(3) -0.018(3) -0.008(3) C154 0.063(3) 0.119(5) 0.044(3) -0.016(3) 0.010(2) -0.002(3) C156 0.100(5) 0.098(5) 0.044(3) -0.015(3) 0.002(3) -0.024(4) C158 0.075(4) 0.072(4) 0.096(5) -0.020(3) 0.019(3) -0.007(3) C160 0.066(3) 0.093(4) 0.081(4) -0.034(3) 0.016(3) -0.025(3) C162 0.037(5) 0.165(14) 0.102(9) 0.005(8) 0.016(5) 0.025(6) C164 0.044(7) 0.141(15) 0.071(9) 0.012(10) 0.019(6) 0.019(10) C166 0.087(4) 0.153(7) 0.060(3) -0.011(4) 0.035(3) 0.018(4) C168 0.114(5) 0.086(4) 0.045(3) 0.004(3) 0.033(3) -0.009(3) C170 0.125(5) 0.055(3) 0.054(3) 0.009(2) -0.009(3) 0.001(3) C172 0.068(4) 0.130(6) 0.087(4) -0.042(4) 0.019(3) -0.045(4) C174 0.076(4) 0.073(4) 0.099(5) 0.001(3) -0.031(4) -0.014(3) C176 0.126(6) 0.097(5) 0.057(3) 0.001(3) 0.018(4) -0.040(4) C178 0.048(3) 0.123(5) 0.099(5) -0.019(4) 0.026(3) -0.011(3) C180 0.103(5) 0.099(5) 0.059(3) -0.019(3) 0.018(3) -0.008(4) C182 0.050(3) 0.134(6) 0.120(6) -0.019(5) 0.015(3) -0.019(4) C184 0.125(5) 0.091(4) 0.037(3) 0.000(3) 0.024(3) -0.021(4) C186 0.070(4) 0.135(6) 0.075(4) -0.029(4) -0.027(3) 0.020(4) C188 0.076(4) 0.123(5) 0.059(3) -0.020(3) 0.014(3) -0.013(4) C190 0.080(4) 0.194(8) 0.040(3) 0.000(4) -0.003(3) 0.034(5) C192 0.120(6) 0.122(6) 0.055(3) -0.006(4) 0.001(4) 0.013(5) C194 0.078(4) 0.169(7) 0.042(3) -0.019(3) 0.004(3) 0.037(4) C196 0.159(8) 0.121(6) 0.066(4) -0.035(4) 0.036(5) -0.064(6) C198 0.111(6) 0.150(7) 0.066(4) 0.042(4) -0.043(4) -0.054(5) C200 0.122(6) 0.143(6) 0.049(3) 0.015(4) -0.018(3) -0.077(5) C202 0.055(4) 0.124(6) 0.169(8) -0.010(6) 0.019(4) 0.006(4) C204 0.073(4) 0.113(5) 0.074(4) -0.027(4) 0.020(3) -0.029(4) C206 0.050(3) 0.274(12) 0.048(3) -0.025(5) 0.006(3) -0.040(5) C208 0.088(4) 0.121(5) 0.066(4) -0.036(3) 0.027(3) -0.004(4) C13 0.137(6) 0.086(4) 0.051(3) 0.010(3) -0.003(4) -0.040(4) C105 0.203(10) 0.116(6) 0.061(4) 0.010(4) 0.069(5) -0.003(6) C53 0.079(4) 0.084(5) 0.136(7) 0.000(4) -0.041(4) -0.004(4) C107 0.087(5) 0.103(5) 0.117(6) -0.013(4) 0.030(4) 0.020(4) C27 0.098(5) 0.151(7) 0.150(8) -0.011(6) 0.083(6) -0.022(5) C109 0.089(5) 0.175(8) 0.092(5) 0.013(5) 0.050(4) 0.012(5) C55 0.123(6) 0.125(6) 0.074(4) 0.001(4) 0.052(4) 0.006(5) C111 0.151(8) 0.160(8) 0.097(5) 0.026(5) 0.083(6) 0.046(6) C7 0.159(9) 0.067(4) 0.135(8) 0.008(5) 0.014(6) -0.022(5) C113 0.160(8) 0.180(9) 0.095(5) 0.021(5) 0.090(6) 0.028(7) C57 0.204(11) 0.137(7) 0.159(9) 0.021(6) 0.137(9) 0.058(7) C115 0.180(10) 0.065(5) 0.289(16) -0.017(7) 0.135(11) -0.020(5) C29 0.161(8) 0.102(6) 0.123(7) 0.052(5) 0.071(6) 0.032(5) C117 0.082(5) 0.103(6) 0.160(9) -0.012(6) -0.038(5) 0.001(4) C59 0.156(8) 0.150(7) 0.052(4) 0.022(4) 0.014(4) 0.028(6) C119 0.230(13) 0.097(6) 0.091(6) -0.009(5) 0.009(7) -0.073(7) C15 0.148(6) 0.068(4) 0.042(3) 0.009(2) 0.004(3) -0.024(4) C121 0.051(6) 0.131(10) 0.102(9) -0.001(7) -0.001(5) 0.005(6) C61 0.084(12) 0.177(18) 0.067(10) 0.007(11) 0.015(8) -0.020(12) C123 0.119(6) 0.196(9) 0.067(4) -0.018(5) 0.020(4) -0.077(6) C31 0.075(4) 0.235(9) 0.045(3) 0.023(4) 0.009(3) 0.025(5) C125 0.045(3) 0.055(3) 0.026(2) 0.000 0.002(2) 0.000 C63 0.098(6) 0.128(7) 0.192(10) -0.040(7) -0.058(6) 0.012(5) C19 0.036(3) 0.050(3) 0.034(3) 0.000 -0.006(2) 0.000 C127 0.141(8) 0.152(8) 0.135(8) 0.011(7) -0.043(6) 0.018(7) C129 0.290(14) 0.147(8) 0.120(7) 0.033(6) 0.094(8) -0.035(9) C65 0.038(2) 0.074(3) 0.0279(18) -0.0003(19) 0.0029(16) -0.002(2) C131 0.043(2) 0.072(3) 0.0286(19) 0.0063(19) 0.0073(17) -0.004(2) C33 0.109(7) 0.064(5) 0.034(4) 0.004(4) 0.001(4) 0.023(5) O133 0.093(8) 0.180(13) 0.220(17) -0.008(12) 0.042(10) -0.019(9) C67 0.048(3) 0.051(4) 0.041(3) 0.000 -0.011(3) 0.000 C135 0.084(7) 0.107(8) 0.117(8) -0.005(6) 0.052(6) -0.013(6) C17 0.056(6) 0.129(11) 0.091(9) -0.023(8) 0.013(6) -0.029(7) C137 0.267(13) 0.084(5) 0.107(6) 0.004(5) -0.015(8) 0.000(7) C69 0.040(2) 0.084(3) 0.034(2) 0.006(2) 0.0081(18) -0.002(2) C139 0.095(9) 0.146(13) 0.081(8) -0.011(8) 0.049(8) -0.056(9) C35 0.065(3) 0.073(3) 0.031(2) 0.008(2) 0.003(2) 0.002(2) C141 0.141(8) 0.149(8) 0.080(5) 0.015(5) -0.056(5) 0.009(6) C71 0.041(2) 0.064(3) 0.073(3) -0.009(2) 0.005(2) -0.001(2) C143 0.128(7) 0.182(9) 0.132(7) -0.082(7) -0.060(6) 0.028(7) C9 0.174(9) 0.084(5) 0.075(4) 0.010(4) -0.032(5) -0.038(5) C145 0.056(3) 0.081(3) 0.041(2) -0.007(2) 0.000(2) -0.010(2) C73 0.049(2) 0.063(3) 0.045(2) 0.004(2) -0.006(2) 0.000(2) C147 0.166(7) 0.085(4) 0.095(5) 0.004(4) 0.006(5) -0.032(5) C37 0.044(2) 0.100(4) 0.042(2) -0.013(2) 0.008(2) -0.004(2) C75 0.130(8) 0.114(6) 0.123(7) 0.001(5) -0.043(6) -0.034(6) C149 0.066(3) 0.065(3) 0.040(2) -0.007(2) 0.014(2) -0.012(2) C151 0.045(2) 0.098(4) 0.033(2) 0.006(2) 0.0097(18) 0.002(2) C153 0.079(3) 0.073(3) 0.048(3) -0.017(2) 0.025(2) -0.020(3) C77 0.066(3) 0.074(3) 0.029(2) -0.0002(19) 0.009(2) 0.005(2) C155 0.076(3) 0.084(4) 0.047(3) -0.004(2) 0.025(3) -0.020(3) C157 0.059(3) 0.067(3) 0.072(3) 0.003(3) -0.011(3) -0.007(2) C159 0.090(5) 0.141(6) 0.149(7) -0.055(6) 0.017(5) -0.037(5) C79 0.065(3) 0.101(4) 0.033(2) -0.016(2) 0.015(2) -0.009(3) C215 0.068(7) 0.162(17) 0.052(6) -0.001(7) -0.004(5) -0.010(8) C161 0.072(3) 0.077(3) 0.041(2) -0.007(2) 0.016(2) -0.021(3) C81 0.053(8) 0.150(17) 0.063(8) 0.005(9) -0.005(6) 0.004(9) C163 0.035(6) 0.120(13) 0.054(7) 0.020(8) -0.013(5) -0.012(7) C41 0.049(3) 0.112(4) 0.046(3) -0.016(3) 0.002(2) -0.005(3) C165 0.073(8) 0.147(13) 0.090(9) -0.042(9) -0.005(7) -0.012(8) C167 0.073(7) 0.141(12) 0.051(6) -0.033(7) 0.005(5) -0.025(7) C83 0.056(3) 0.078(4) 0.055(3) 0.003(3) -0.010(2) 0.002(3) C21 0.088(11) 0.168(16) 0.132(14) -0.071(12) 0.042(10) -0.059(11) C85 0.049(3) 0.101(4) 0.065(3) -0.009(3) 0.018(2) -0.008(3) C169 0.36(2) 0.125(8) 0.117(8) -0.019(7) 0.011(11) -0.077(11) C43 0.068(3) 0.079(3) 0.044(3) -0.006(2) -0.010(2) 0.007(3) C171 0.201(19) 0.125(13) 0.142(14) -0.067(11) 0.067(13) -0.009(13) C173 0.150(16) 0.127(14) 0.101(11) -0.021(10) 0.038(11) -0.075(13) C175 0.086(9) 0.132(13) 0.140(13) -0.033(10) 0.031(9) -0.039(9) C87 0.062(3) 0.084(4) 0.052(3) -0.012(2) 0.019(2) 0.004(3) C11 0.112(12) 0.123(12) 0.083(9) -0.053(8) 0.020(9) -0.031(10) C177 0.065(3) 0.067(3) 0.050(3) 0.004(2) -0.004(2) -0.012(2) C89 0.22(2) 0.156(16) 0.138(15) -0.084(12) 0.068(13) -0.080(15) C179 0.265(14) 0.130(8) 0.255(13) 0.025(8) 0.141(11) 0.083(9) C45 0.106(4) 0.077(3) 0.033(2) -0.001(2) 0.010(3) -0.014(3) C181 0.066(3) 0.070(4) 0.097(5) -0.001(3) -0.009(3) -0.003(3) C91 0.067(4) 0.144(7) 0.232(11) -0.097(8) 0.008(6) 0.000(5) C183 0.088(4) 0.113(5) 0.062(3) -0.002(3) 0.045(3) -0.011(4) C185 0.150(7) 0.062(3) 0.049(3) 0.009(3) -0.020(4) -0.027(4) C23 0.073(4) 0.120(5) 0.051(3) -0.006(3) 0.019(3) 0.003(3) C187 0.138(6) 0.071(4) 0.088(4) 0.005(3) -0.021(4) -0.015(4) C93 0.089(4) 0.090(4) 0.049(3) -0.007(3) 0.006(3) -0.021(3) C47 0.078(4) 0.059(3) 0.120(6) -0.016(4) 0.011(4) -0.010(3) C189 0.198(18) 0.065(7) 0.086(9) -0.015(6) 0.057(10) 0.001(8) C95 0.056(8) 0.071(9) 0.176(18) -0.044(10) 0.015(9) -0.014(7) C191 0.154(7) 0.126(6) 0.106(5) -0.033(5) 0.029(5) -0.036(6) C112 0.117(5) 0.103(5) 0.046(3) 0.003(3) -0.018(3) 0.002(4) C193 0.140(6) 0.090(4) 0.044(3) 0.004(3) 0.032(3) 0.010(4) C97 0.110(5) 0.112(5) 0.056(3) 0.020(3) 0.013(3) 0.011(4) C195 0.073(4) 0.107(5) 0.073(4) 0.027(3) -0.006(3) 0.011(3) C49 0.050(3) 0.174(7) 0.054(3) 0.003(4) -0.001(3) -0.009(4) C197 0.139(7) 0.110(5) 0.058(4) -0.020(3) 0.010(4) -0.058(5) C99 0.141(7) 0.098(5) 0.066(4) -0.013(3) 0.014(4) -0.054(5) C199 0.213(10) 0.105(5) 0.049(3) -0.002(3) 0.048(5) -0.038(6) C25 0.125(6) 0.117(5) 0.071(4) -0.006(4) 0.046(4) -0.021(5) C201 0.106(6) 0.172(8) 0.092(5) -0.054(5) 0.051(5) -0.017(5) C101 0.083(4) 0.157(7) 0.059(4) -0.025(4) 0.003(3) -0.021(4) C203 0.074(4) 0.070(4) 0.162(8) 0.010(4) -0.057(5) -0.004(3) C51 0.177(9) 0.119(6) 0.127(7) -0.015(5) 0.114(7) -0.015(6) C205 0.074(4) 0.128(6) 0.127(6) -0.012(5) 0.053(4) -0.015(4) C103 0.160(9) 0.201(11) 0.084(6) -0.044(7) -0.032(6) -0.030(8) C207 0.127(8) 0.225(13) 0.150(9) 0.101(9) 0.062(7) 0.031(8) O37 0.079(4) 0.101(4) 0.073(5) 0.019(4) 0.025(4) 0.011(3) C209 0.111(7) 0.092(7) 0.126(5) 0.017(4) 0.051(4) -0.028(6) C210 0.112(5) 0.115(5) 0.121(4) 0.014(4) 0.051(4) -0.009(4) C212 0.131(4) 0.121(8) 0.134(7) -0.020(6) 0.072(5) 0.029(5) C214 0.164(9) 0.128(6) 0.135(8) -0.015(6) 0.089(7) 0.003(6) C211 0.156(10) 0.142(10) 0.146(6) 0.021(6) 0.084(7) -0.021(7) C213 0.143(5) 0.136(5) 0.146(6) -0.018(4) 0.069(4) 0.007(3) C2 0.086(7) 0.121(9) 0.102(8) -0.060(7) 0.062(6) -0.067(7) C6 0.120(10) 0.134(10) 0.102(10) -0.028(8) 0.047(9) -0.060(8) C4 0.115(9) 0.150(10) 0.067(7) -0.052(7) 0.021(6) -0.071(8) C1 0.108(9) 0.116(9) 0.162(11) -0.068(8) 0.040(8) -0.034(8) C3 0.091(9) 0.127(12) 0.133(12) -0.069(9) 0.034(8) -0.040(9) C5 0.118(10) 0.146(11) 0.094(10) -0.045(9) 0.046(9) -0.068(9) O29A 0.069(8) 0.077(7) 0.037(5) 0.013(4) 0.019(5) 0.008(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 Ti2 3.1723(14) . ? Ti1 O8 2.099(3) . ? Ti1 O32 1.858(4) . ? Ti1 O9 2.098(3) . ? Ti1 O5 2.109(4) . ? Ti1 O21 1.826(3) . ? Ti1 O23 1.782(3) . ? Ti2 Ti3 3.0656(12) . ? Ti2 O26 1.920(3) . ? Ti2 O32 2.062(3) . ? Ti2 O9 2.003(4) . ? Ti2 O29 1.727(7) . ? Ti2 O15 1.652(7) . ? Ti2 O31 1.918(8) . ? Ti2 C33 2.714(7) . ? Ti2 O37 2.342(9) . ? Ti2 O29A 1.752(11) . ? Ti3 Ti4 3.1938(13) . ? Ti3 O26 2.077(3) . ? Ti3 O30 1.997(3) . ? Ti3 O32 1.932(3) . ? Ti3 O13 1.850(5) . ? Ti3 O7 2.232(6) . ? Ti3 O33 1.770(4) . ? Ti4 O10 1.827(3) . ? Ti4 O16 2.111(3) . ? Ti4 O20 2.096(3) . ? Ti4 O26 1.865(3) . ? Ti4 O28 1.796(3) . ? Ti4 O30 2.116(3) . ? Ti5 Ti6 3.1356(11) . ? Ti5 O4 2.109(3) . ? Ti5 O6 1.879(3) . ? Ti5 O18 2.103(3) . ? Ti5 O22 2.087(3) . ? Ti5 O24 1.829(3) . ? Ti5 O19 1.779(3) . ? Ti6 Ti7 3.0700(11) . ? Ti6 O6 2.023(3) . ? Ti6 O12 1.907(3) . ? Ti6 O18 1.999(3) . ? Ti6 O25 1.727(4) . ? Ti6 O27 2.122(5) . ? Ti6 O38 1.879(5) . ? Ti7 Ti8 3.1953(11) . ? Ti7 O6 1.948(3) . ? Ti7 O12 2.095(3) . ? Ti7 O14 1.988(3) . ? Ti7 O11 1.834(3) . ? Ti7 O3 1.758(4) . ? Ti7 O35 2.197(4) . ? Ti8 O1 2.097(3) . ? Ti8 O12 1.870(3) . ? Ti8 O14 2.110(3) . ? Ti8 O34 1.799(3) . ? Ti8 O36 1.826(3) . ? Ti8 O2 2.102(3) . ? O1 C108 1.268(4) . ? O4 C131 1.246(6) . ? O8 C19 1.254(4) . ? O10 C69 1.376(5) . ? O14 C22 1.403(5) . ? O16 C131 1.258(5) . ? O18 C8 1.392(5) . ? O20 C65 1.258(5) . ? O22 C65 1.252(5) . ? O24 C18 1.362(5) . ? O28 C40 1.368(6) . ? O30 C77 1.391(5) . ? O34 C71 1.366(6) . ? O36 C50 1.366(6) . ? O9 C68 1.390(6) . ? O19 C46 1.350(6) . ? O5 C67 1.248(4) . ? O21 C28 1.369(5) . ? O11 C30 1.391(5) . ? O23 C15 1.372(7) . ? O3 C208 1.446(7) . ? O25 C153 1.343(6) . ? O13 C39 1.383(10) . ? O27 C213 1.28(2) . ? O7 C33 1.356(8) . ? O29 C134 1.463(8) . ? O15 C33 1.390(8) . ? O31 C135 1.456(16) . ? O2 C125 1.253(4) . ? O33 C124 1.422(6) . ? O38 C204 1.281(7) . ? O35 C204 1.222(7) . ? N1 C55 1.158(9) . ? C108 C125 1.527(9) . ? C39 H39 1.0000 . ? C39 C29 1.371(13) . ? C39 C207 1.642(16) . ? C60 C14 1.381(6) . ? C60 C26 1.519(6) . ? C60 C153 1.404(7) . ? C8 C10 1.385(7) . ? C8 C66 1.412(7) . ? C10 C26 1.508(7) . ? C10 C54 1.386(7) . ? C12 C28 1.374(7) . ? C12 C48 1.526(7) . ? C12 C73 1.395(6) . ? C14 H14 0.9500 . ? C14 C42 1.391(7) . ? C16 C88 1.376(7) . ? C16 C69 1.405(6) . ? C16 C151 1.521(7) . ? C18 C20 1.404(7) . ? C18 C92 1.403(7) . ? C20 C34 1.507(7) . ? C20 C41 1.407(7) . ? C22 C52 1.394(7) . ? C22 C128 1.388(8) . ? C24 C38 1.518(7) . ? C24 C124 1.392(8) . ? C24 C43 1.391(7) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C28 C84 1.422(7) . ? C30 C98 1.397(8) . ? C30 C37 1.406(8) . ? C32 C40 1.398(8) . ? C32 C70 1.388(7) . ? C32 C94 1.516(7) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C34 C98 1.497(8) . ? C36 H36 0.9500 . ? C36 C42 1.400(7) . ? C36 C149 1.385(6) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C38 C35 1.517(7) . ? C40 C86 1.388(7) . ? C42 C138 1.535(7) . ? C44 C102 1.399(6) . ? C44 C134 1.397(8) . ? C44 C151 1.509(7) . ? C46 C90 1.403(7) . ? C46 C79 1.390(7) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C48 C78 1.502(8) . ? C50 C152 1.388(8) . ? C50 C177 1.395(7) . ? C52 C82 1.498(8) . ? C52 C132 1.407(7) . ? C54 H54 0.9500 . ? C54 C85 1.393(8) . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C56 C191 1.535(17) . ? C58 C100 1.387(8) . ? C58 C110 1.552(6) . ? C58 C73 1.374(7) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C62 C74 1.508(7) . ? C62 C145 1.517(8) . ? C64 C94 1.533(7) . ? C64 C114 1.376(7) . ? C64 C69 1.394(7) . ? C66 C122 1.392(7) . ? C66 C87 1.513(7) . ? C68 C145 1.392(7) . ? C68 C93 1.382(8) . ? C70 H70 0.9500 . ? C70 C104 1.409(7) . ? C72 C71 1.379(8) . ? C72 C157 1.530(9) . ? C72 C181 1.395(8) . ? C74 C76 1.385(7) . ? C74 C134 1.413(8) . ? C76 H76 0.9500 . ? C76 C116 1.391(8) . ? C78 C124 1.381(8) . ? C78 C83 1.407(7) . ? C80 H80 0.9500 . ? C80 C106 1.401(9) . ? C80 C37 1.385(7) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C82 C37 1.487(8) . ? C84 C100 1.400(7) . ? C84 C170 1.510(8) . ? C86 C144 1.504(8) . ? C86 C155 1.384(8) . ? C88 H88 0.9500 . ? C88 C126 1.384(7) . ? C90 C120 1.399(8) . ? C90 C87 1.506(7) . ? C92 C130 1.508(8) . ? C92 C150 1.413(7) . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C96 C142 1.501(8) . ? C96 C158 1.387(9) . ? C96 C71 1.410(7) . ? C98 C146 1.402(7) . ? C100 H100 0.9500 . ? C102 H102 0.9500 . ? C102 C116 1.374(8) . ? C104 C155 1.392(8) . ? C104 C183 1.534(8) . ? C106 C146 1.379(9) . ? C106 C49 1.541(7) . ? C110 C112 1.506(9) . ? C110 C97 1.504(10) . ? C110 C195 1.569(10) . ? C114 H114 0.9500 . ? C114 C126 1.398(8) . ? C116 C194 1.536(7) . ? C118 C144 1.505(7) . ? C118 C168 1.401(7) . ? C118 C77 1.402(8) . ? C120 H120 0.9500 . ? C120 C148 1.432(8) . ? C122 H122 0.9500 . ? C122 C85 1.405(8) . ? C126 C206 1.532(8) . ? C128 C142 1.543(8) . ? C128 C160 1.391(7) . ? C130 H13A 0.9900 . ? C130 H13B 0.9900 . ? C130 C79 1.517(8) . ? C132 H132 0.9500 . ? C132 C172 1.383(10) . ? C134 O29A 1.313(10) . ? C136 H136 0.9500 . ? C136 C148 1.361(8) . ? C136 C79 1.404(8) . ? C138 C196 1.539(11) . ? C138 C198 1.513(10) . ? C138 C200 1.506(9) . ? C140 C186 1.554(8) . ? C140 C83 1.381(9) . ? C140 C43 1.395(8) . ? C142 H14A 0.9900 . ? C142 H14B 0.9900 . ? C144 H14C 0.9900 . ? C144 H14D 0.9900 . ? C146 H146 0.9500 . ? C148 C166 1.538(9) . ? C150 H150 0.9500 . ? C150 C154 1.422(9) . ? C152 C157 1.514(7) . ? C152 C203 1.406(8) . ? C154 C41 1.363(8) . ? C154 C23 1.580(8) . ? C156 H156 0.9500 . ? C156 C145 1.398(7) . ? C156 C197 1.380(10) . ? C158 H158 0.9500 . ? C158 C47 1.391(10) . ? C160 H160 0.9500 . ? C160 C172 1.398(9) . ? C162 H16A 0.9800 . ? C162 H16B 0.9800 . ? C162 H16C 0.9800 . ? C162 C49 1.676(16) . ? C164 H16D 0.9800 . ? C164 H16E 0.9800 . ? C164 H16F 0.9800 . ? C164 C49 1.407(18) . ? C166 C109 1.546(11) . ? C166 C111 1.529(10) . ? C166 C57 1.478(12) . ? C168 H168 0.9500 . ? C168 C184 1.398(9) . ? C170 H17A 0.9900 . ? C170 H17B 0.9900 . ? C170 C185 1.508(10) . ? C172 C159 1.550(9) . ? C174 H174 0.9500 . ? C174 C53 1.379(10) . ? C174 C177 1.364(8) . ? C176 H17C 0.9900 . ? C176 H17D 0.9900 . ? C176 C13 1.488(11) . ? C176 C93 1.538(8) . ? C178 C182 1.502(10) . ? C178 C202 1.539(11) . ? C178 C85 1.521(7) . ? C178 C205 1.568(11) . ? C180 H18A 0.9800 . ? C180 H18B 0.9800 . ? C180 H18C 0.9800 . ? C180 C208 1.480(9) . ? C182 H18D 0.9800 . ? C182 H18E 0.9800 . ? C182 H18F 0.9800 . ? C184 C45 1.373(9) . ? C184 C199 1.540(8) . ? C186 C141 1.502(11) . ? C186 C143 1.464(12) . ? C186 C75 1.549(14) . ? C188 H18G 0.9800 . ? C188 H18H 0.9800 . ? C188 H18I 0.9800 . ? C188 C23 1.494(9) . ? C190 H19A 0.9800 . ? C190 H19B 0.9800 . ? C190 H19C 0.9800 . ? C190 C194 1.478(10) . ? C192 H19D 0.9800 . ? C192 H19E 0.9800 . ? C192 H19F 0.9800 . ? C192 C23 1.532(10) . ? C194 C31 1.439(10) . ? C194 C103 1.589(14) . ? C196 H19G 0.9800 . ? C196 H19H 0.9800 . ? C196 H19I 0.9800 . ? C198 H19J 0.9800 . ? C198 H19K 0.9800 . ? C198 H19L 0.9800 . ? C200 H20A 0.9800 . ? C200 H20B 0.9800 . ? C200 H20C 0.9800 . ? C202 H20D 0.9800 . ? C202 H20E 0.9800 . ? C202 H20F 0.9800 . ? C204 C107 1.542(10) . ? C206 C121 1.783(16) . ? C206 C61 1.47(2) . ? C206 C123 1.446(11) . ? C206 C167 1.408(13) . ? C206 C21 1.79(3) . ? C208 H208 1.0000 . ? C208 C201 1.472(11) . ? C13 C15 1.394(9) . ? C13 C9 1.393(11) . ? C105 H10A 0.9800 . ? C105 H10B 0.9800 . ? C105 H10C 0.9800 . ? C105 C199 1.438(12) . ? C53 C117 1.521(10) . ? C53 C203 1.404(9) . ? C107 H10D 0.9800 . ? C107 H10E 0.9800 . ? C107 H10F 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C27 C183 1.540(10) . ? C109 H10G 0.9800 . ? C109 H10H 0.9800 . ? C109 H10I 0.9800 . ? C55 C25 1.431(9) . ? C111 H11A 0.9800 . ? C111 H11B 0.9800 . ? C111 H11C 0.9800 . ? C7 C115 1.439(15) . ? C7 C179 1.581(17) . ? C7 C47 1.537(10) . ? C7 C189 1.514(15) . ? C7 C95 1.820(17) . ? C113 H11D 0.9800 . ? C113 H11E 0.9800 . ? C113 H11F 0.9800 . ? C113 C183 1.572(10) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C115 H11G 0.9800 . ? C115 H11H 0.9800 . ? C115 H11I 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C117 C63 1.514(12) . ? C117 C127 1.540(18) . ? C117 C91 1.451(14) . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C59 C199 1.591(14) . ? C119 C129 1.465(16) . ? C119 C137 1.453(18) . ? C119 C147 1.611(14) . ? C119 C169 1.574(13) . ? C15 C185 1.413(12) . ? C121 H12A 0.9800 . ? C121 H12B 0.9800 . ? C121 H12C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C123 H12D 0.9800 . ? C123 H12E 0.9800 . ? C123 H12F 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C19 C67 1.538(9) . ? C127 H12G 0.9800 . ? C127 H12H 0.9800 . ? C127 H12I 0.9800 . ? C129 H12J 0.9800 . ? C129 H12K 0.9800 . ? C129 H12L 0.9800 . ? C65 C131 1.520(6) . ? C33 C139 1.452(8) . ? O133 C135 1.37(2) . ? C135 C17 1.57(2) . ? C17 H17E 0.9800 . ? C17 H17F 0.9800 . ? C17 H17G 0.9800 . ? C137 H13C 0.9800 . ? C137 H13D 0.9800 . ? C137 H13E 0.9800 . ? C139 H13F 0.9800 . ? C139 H13G 0.9800 . ? C139 H13H 0.9800 . ? C35 C77 1.388(7) . ? C35 C45 1.404(7) . ? C141 H14E 0.9800 . ? C141 H14F 0.9800 . ? C141 H14G 0.9800 . ? C143 H14H 0.9800 . ? C143 H14I 0.9800 . ? C143 H14J 0.9800 . ? C9 H9 0.9500 . ? C9 C147 1.467(14) . ? C73 H73 0.9500 . ? C147 C187 1.388(11) . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C149 C153 1.387(7) . ? C149 C161 1.504(7) . ? C151 H15A 0.9900 . ? C151 H15B 0.9900 . ? C155 H155 0.9500 . ? C157 H15C 0.9900 . ? C157 H15D 0.9900 . ? C159 C2 1.413(14) . ? C159 C6 1.72(2) . ? C159 C4 1.493(14) . ? C159 C1 1.73(2) . ? C159 C3 1.517(16) . ? C159 C5 1.435(9) . ? C215 H21A 0.9800 . ? C215 H21B 0.9800 . ? C215 H21C 0.9800 . ? C215 C49 1.393(15) . ? C161 H16G 0.9900 . ? C161 H16H 0.9900 . ? C161 C177 1.507(8) . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C81 C49 1.53(2) . ? C163 H16I 0.9800 . ? C163 H16J 0.9800 . ? C163 H16K 0.9800 . ? C163 C49 1.499(16) . ? C41 H41 0.9500 . ? C165 H16L 0.9800 . ? C165 H16M 0.9800 . ? C165 H16N 0.9800 . ? C165 C49 1.740(18) . ? C167 H16O 0.9800 . ? C167 H16P 0.9800 . ? C167 H16Q 0.9800 . ? C83 H83 0.9500 . ? C21 H21D 0.9800 . ? C21 H21E 0.9800 . ? C21 H21F 0.9800 . ? C169 H16R 0.9801 . ? C169 H16S 0.9798 . ? C169 H16T 0.9811 . ? C43 H43 0.9500 . ? C171 H17H 0.9800 . ? C171 H17I 0.9800 . ? C171 H17J 0.9800 . ? C171 C191 1.442(19) . ? C173 H17K 0.9800 . ? C173 H17L 0.9800 . ? C173 H17M 0.9800 . ? C173 C191 1.340(16) . ? C175 H17N 0.9800 . ? C175 H17O 0.9800 . ? C175 H17P 0.9800 . ? C175 C191 1.618(16) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C11 H11J 0.9800 . ? C11 H11K 0.9800 . ? C11 H11L 0.9800 . ? C11 C191 1.74(2) . ? C89 H89A 0.9800 . ? C89 H89B 0.9800 . ? C89 H89C 0.9800 . ? C89 C191 1.79(2) . ? C179 H17Q 0.9800 . ? C179 H17R 0.9800 . ? C179 H17S 0.9800 . ? C45 H45 0.9500 . ? C181 H181 0.9500 . ? C181 C47 1.405(10) . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C183 C51 1.444(11) . ? C185 C187 1.394(10) . ? C23 C101 1.524(10) . ? C187 H187 0.9500 . ? C93 C99 1.406(9) . ? C189 H18J 0.9800 . ? C189 H18K 0.9800 . ? C189 H18L 0.9800 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C191 C197 1.512(10) . ? C112 H11M 0.9800 . ? C112 H11N 0.9800 . ? C112 H11O 0.9800 . ? C193 H19M 0.9800 . ? C193 H19N 0.9800 . ? C193 H19O 0.9800 . ? C193 C199 1.538(10) . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C195 H19P 0.9800 . ? C195 H19Q 0.9800 . ? C195 H19R 0.9800 . ? C197 C99 1.382(10) . ? C99 H99 0.9500 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C201 H20G 0.9800 . ? C201 H20H 0.9800 . ? C201 H20I 0.9800 . ? C101 H10J 0.9800 . ? C101 H10K 0.9800 . ? C101 H10L 0.9800 . ? C203 H203 0.9500 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C205 H20J 0.9800 . ? C205 H20K 0.9800 . ? C205 H20L 0.9800 . ? C103 H10M 0.9800 . ? C103 H10N 0.9800 . ? C103 H10O 0.9800 . ? C207 H20M 0.9800 . ? C207 H20N 0.9800 . ? C207 H20O 0.9800 . ? O37 C210 1.339(18) . ? C209 H20P 0.9799 . ? C209 H20Q 0.9806 . ? C209 H20R 0.9799 . ? C209 C210 1.438(15) . ? C210 C211 1.566(16) . ? C212 H21G 0.9800 . ? C212 H21H 0.9800 . ? C212 H21I 0.9800 . ? C212 C213 1.505(16) . ? C214 H21J 0.9800 . ? C214 H21K 0.9800 . ? C214 H21L 0.9800 . ? C214 C213 1.555(16) . ? C211 H21M 0.9800 . ? C211 H21N 0.9800 . ? C211 H21O 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O8 Ti1 Ti2 85.63(9) . . ? O8 Ti1 O5 77.76(12) . . ? O32 Ti1 Ti2 38.19(9) . . ? O32 Ti1 O8 89.60(13) . . ? O32 Ti1 O9 76.10(14) . . ? O32 Ti1 O5 156.02(13) . . ? O9 Ti1 Ti2 38.26(10) . . ? O9 Ti1 O8 89.81(13) . . ? O9 Ti1 O5 83.49(13) . . ? O5 Ti1 Ti2 119.49(9) . . ? O21 Ti1 Ti2 141.32(12) . . ? O21 Ti1 O8 85.41(14) . . ? O21 Ti1 O32 104.22(15) . . ? O21 Ti1 O9 175.20(15) . . ? O21 Ti1 O5 95.09(15) . . ? O23 Ti1 Ti2 103.20(14) . . ? O23 Ti1 O8 165.76(17) . . ? O23 Ti1 O32 104.28(18) . . ? O23 Ti1 O9 90.42(16) . . ? O23 Ti1 O5 88.11(16) . . ? O23 Ti1 O21 94.11(16) . . ? Ti3 Ti2 Ti1 70.98(3) . . ? O26 Ti2 Ti1 110.68(10) . . ? O26 Ti2 Ti3 41.85(9) . . ? O26 Ti2 O32 76.82(14) . . ? O26 Ti2 O9 150.16(13) . . ? O26 Ti2 C33 79.8(2) . . ? O26 Ti2 O37 84.6(3) . . ? O32 Ti2 Ti1 33.87(10) . . ? O32 Ti2 Ti3 38.32(10) . . ? O32 Ti2 C33 85.4(2) . . ? O32 Ti2 O37 75.6(2) . . ? O9 Ti2 Ti1 40.42(9) . . ? O9 Ti2 Ti3 108.46(9) . . ? O9 Ti2 O32 73.95(13) . . ? O9 Ti2 C33 91.9(3) . . ? O9 Ti2 O37 93.8(3) . . ? O29 Ti2 Ti1 111.0(3) . . ? O29 Ti2 Ti3 129.1(4) . . ? O29 Ti2 O26 101.6(3) . . ? O29 Ti2 O32 120.0(4) . . ? O29 Ti2 O9 98.1(2) . . ? O29 Ti2 O31 92.1(5) . . ? O15 Ti2 Ti1 103.8(3) . . ? O15 Ti2 Ti3 92.4(3) . . ? O15 Ti2 O26 95.4(3) . . ? O15 Ti2 O32 107.3(4) . . ? O15 Ti2 O9 87.6(3) . . ? O15 Ti2 C33 24.4(3) . . ? O15 Ti2 O37 177.0(4) . . ? O15 Ti2 O29A 102.6(7) . . ? O31 Ti2 Ti1 132.4(3) . . ? O31 Ti2 Ti3 125.1(3) . . ? O31 Ti2 O26 104.1(3) . . ? O31 Ti2 O32 147.3(3) . . ? O31 Ti2 O9 97.3(3) . . ? C33 Ti2 Ti1 91.8(2) . . ? C33 Ti2 Ti3 68.28(16) . . ? O37 Ti2 Ti1 79.0(2) . . ? O37 Ti2 Ti3 89.5(2) . . ? O37 Ti2 C33 157.8(3) . . ? O29A Ti2 Ti1 125.8(4) . . ? O29A Ti2 Ti3 152.4(5) . . ? O29A Ti2 O26 112.9(4) . . ? O29A Ti2 O32 147.5(6) . . ? O29A Ti2 O9 95.2(3) . . ? O29A Ti2 C33 126.1(7) . . ? O29A Ti2 O37 74.7(7) . . ? Ti2 Ti3 Ti4 70.91(3) . . ? O26 Ti3 Ti2 38.08(9) . . ? O26 Ti3 Ti4 33.72(9) . . ? O26 Ti3 O7 82.10(19) . . ? O30 Ti3 Ti2 108.74(9) . . ? O30 Ti3 Ti4 40.41(8) . . ? O30 Ti3 O26 73.77(12) . . ? O30 Ti3 O7 87.79(19) . . ? O32 Ti3 Ti2 41.43(9) . . ? O32 Ti3 Ti4 109.86(10) . . ? O32 Ti3 O26 76.20(13) . . ? O32 Ti3 O30 149.75(13) . . ? O32 Ti3 O7 84.57(18) . . ? O13 Ti3 Ti2 129.19(19) . . ? O13 Ti3 Ti4 137.82(17) . . ? O13 Ti3 O26 153.7(2) . . ? O13 Ti3 O30 100.96(18) . . ? O13 Ti3 O32 104.34(19) . . ? O13 Ti3 O7 71.9(3) . . ? O7 Ti3 Ti2 69.15(15) . . ? O7 Ti3 Ti4 87.31(17) . . ? O33 Ti3 Ti2 124.37(17) . . ? O33 Ti3 Ti4 107.17(15) . . ? O33 Ti3 O26 115.44(19) . . ? O33 Ti3 O30 96.85(17) . . ? O33 Ti3 O32 99.19(18) . . ? O33 Ti3 O13 90.6(3) . . ? O33 Ti3 O7 162.5(2) . . ? O10 Ti4 Ti3 141.26(11) . . ? O10 Ti4 O16 96.28(13) . . ? O10 Ti4 O20 86.82(13) . . ? O10 Ti4 O26 103.80(14) . . ? O10 Ti4 O30 177.28(14) . . ? O16 Ti4 Ti3 118.44(8) . . ? O16 Ti4 O30 83.62(12) . . ? O20 Ti4 Ti3 84.89(9) . . ? O20 Ti4 O16 77.25(12) . . ? O20 Ti4 O30 90.51(12) . . ? O26 Ti4 Ti3 38.20(9) . . ? O26 Ti4 O16 154.26(13) . . ? O26 Ti4 O20 87.83(14) . . ? O26 Ti4 O30 75.56(13) . . ? O28 Ti4 Ti3 103.44(11) . . ? O28 Ti4 O10 93.33(14) . . ? O28 Ti4 O16 88.69(14) . . ? O28 Ti4 O20 165.86(15) . . ? O28 Ti4 O26 105.81(16) . . ? O28 Ti4 O30 89.39(13) . . ? O30 Ti4 Ti3 37.74(9) . . ? O4 Ti5 Ti6 118.92(8) . . ? O6 Ti5 Ti6 38.13(9) . . ? O6 Ti5 O4 156.46(12) . . ? O6 Ti5 O18 76.10(12) . . ? O6 Ti5 O22 91.75(13) . . ? O18 Ti5 Ti6 38.94(9) . . ? O18 Ti5 O4 82.66(12) . . ? O22 Ti5 Ti6 83.03(9) . . ? O22 Ti5 O4 77.17(12) . . ? O22 Ti5 O18 87.61(12) . . ? O24 Ti5 Ti6 140.54(11) . . ? O24 Ti5 O4 95.20(13) . . ? O24 Ti5 O6 104.85(14) . . ? O24 Ti5 O18 173.77(14) . . ? O24 Ti5 O22 86.21(13) . . ? O19 Ti5 Ti6 106.55(11) . . ? O19 Ti5 O4 87.66(14) . . ? O19 Ti5 O6 103.16(15) . . ? O19 Ti5 O18 92.58(14) . . ? O19 Ti5 O22 164.69(15) . . ? O19 Ti5 O24 93.18(14) . . ? Ti7 Ti6 Ti5 72.56(3) . . ? O6 Ti6 Ti5 34.98(9) . . ? O6 Ti6 Ti7 38.49(9) . . ? O6 Ti6 O27 82.48(16) . . ? O12 Ti6 Ti5 113.33(9) . . ? O12 Ti6 Ti7 42.22(9) . . ? O12 Ti6 O6 78.35(12) . . ? O12 Ti6 O18 151.62(12) . . ? O12 Ti6 O27 88.40(17) . . ? O18 Ti6 Ti5 41.40(8) . . ? O18 Ti6 Ti7 109.54(9) . . ? O18 Ti6 O6 75.44(12) . . ? O18 Ti6 O27 98.69(17) . . ? O25 Ti6 Ti5 129.79(15) . . ? O25 Ti6 Ti7 152.36(15) . . ? O25 Ti6 O6 155.1(2) . . ? O25 Ti6 O12 110.95(16) . . ? O25 Ti6 O18 97.42(16) . . ? O25 Ti6 O27 75.0(2) . . ? O25 Ti6 O38 100.6(3) . . ? O27 Ti6 Ti5 83.69(12) . . ? O27 Ti6 Ti7 94.50(14) . . ? O38 Ti6 Ti5 102.73(15) . . ? O38 Ti6 Ti7 87.40(14) . . ? O38 Ti6 O6 102.67(17) . . ? O38 Ti6 O12 88.90(17) . . ? O38 Ti6 O18 86.42(17) . . ? O38 Ti6 O27 173.58(19) . . ? Ti6 Ti7 Ti8 70.82(3) . . ? O6 Ti7 Ti6 40.27(9) . . ? O6 Ti7 Ti8 109.72(9) . . ? O6 Ti7 O12 75.73(12) . . ? O6 Ti7 O14 149.77(12) . . ? O6 Ti7 O35 84.82(16) . . ? O12 Ti7 Ti6 37.71(9) . . ? O12 Ti7 Ti8 33.99(9) . . ? O12 Ti7 O35 79.01(14) . . ? O14 Ti7 Ti6 109.91(8) . . ? O14 Ti7 Ti8 40.15(8) . . ? O14 Ti7 O12 74.11(12) . . ? O14 Ti7 O35 87.50(16) . . ? O11 Ti7 Ti6 114.56(11) . . ? O11 Ti7 Ti8 103.13(11) . . ? O11 Ti7 O6 95.78(15) . . ? O11 Ti7 O12 106.97(14) . . ? O11 Ti7 O14 94.87(15) . . ? O11 Ti7 O35 173.97(15) . . ? O3 Ti7 Ti6 136.45(14) . . ? O3 Ti7 Ti8 134.78(14) . . ? O3 Ti7 O6 109.20(16) . . ? O3 Ti7 O12 157.11(17) . . ? O3 Ti7 O14 97.94(16) . . ? O3 Ti7 O11 94.94(17) . . ? O3 Ti7 O35 79.23(18) . . ? O35 Ti7 Ti6 69.59(12) . . ? O35 Ti7 Ti8 82.25(12) . . ? O1 Ti8 Ti7 119.60(8) . . ? O1 Ti8 O14 84.22(12) . . ? O1 Ti8 O2 77.44(11) . . ? O12 Ti8 Ti7 38.78(9) . . ? O12 Ti8 O1 154.48(12) . . ? O12 Ti8 O14 76.16(12) . . ? O12 Ti8 O2 86.59(13) . . ? O14 Ti8 Ti7 37.41(9) . . ? O34 Ti8 Ti7 99.46(11) . . ? O34 Ti8 O1 89.21(14) . . ? O34 Ti8 O12 105.91(15) . . ? O34 Ti8 O14 87.73(14) . . ? O34 Ti8 O36 93.73(15) . . ? O34 Ti8 O2 166.64(14) . . ? O36 Ti8 Ti7 142.08(11) . . ? O36 Ti8 O1 95.82(13) . . ? O36 Ti8 O12 103.39(14) . . ? O36 Ti8 O14 178.54(15) . . ? O36 Ti8 O2 87.77(13) . . ? O2 Ti8 Ti7 87.28(8) . . ? O2 Ti8 O14 90.82(12) . . ? C108 O1 Ti8 115.3(3) . . ? C131 O4 Ti5 114.9(3) . . ? Ti5 O6 Ti6 106.89(14) . . ? Ti5 O6 Ti7 147.34(16) . . ? Ti7 O6 Ti6 101.24(14) . . ? C19 O8 Ti1 114.7(3) . . ? C69 O10 Ti4 133.1(3) . . ? Ti6 O12 Ti7 100.07(14) . . ? Ti8 O12 Ti6 148.04(17) . . ? Ti8 O12 Ti7 107.23(14) . . ? Ti7 O14 Ti8 102.44(13) . . ? C22 O14 Ti7 127.6(3) . . ? C22 O14 Ti8 130.0(3) . . ? C131 O16 Ti4 115.4(3) . . ? Ti6 O18 Ti5 99.66(13) . . ? C8 O18 Ti5 132.0(3) . . ? C8 O18 Ti6 128.2(3) . . ? C65 O20 Ti4 115.1(3) . . ? C65 O22 Ti5 115.9(3) . . ? C18 O24 Ti5 132.0(3) . . ? Ti2 O26 Ti3 100.07(15) . . ? Ti4 O26 Ti2 147.28(18) . . ? Ti4 O26 Ti3 108.08(14) . . ? C40 O28 Ti4 137.7(3) . . ? Ti3 O30 Ti4 101.85(13) . . ? C77 O30 Ti3 126.0(3) . . ? C77 O30 Ti4 132.1(3) . . ? Ti1 O32 Ti2 107.94(15) . . ? Ti1 O32 Ti3 145.81(17) . . ? Ti3 O32 Ti2 100.25(15) . . ? C71 O34 Ti8 139.3(3) . . ? C50 O36 Ti8 135.9(3) . . ? Ti2 O9 Ti1 101.32(15) . . ? C68 O9 Ti1 131.0(3) . . ? C68 O9 Ti2 127.6(3) . . ? C46 O19 Ti5 139.8(3) . . ? C67 O5 Ti1 114.8(3) . . ? C28 O21 Ti1 135.1(3) . . ? C30 O11 Ti7 133.9(3) . . ? C15 O23 Ti1 138.4(4) . . ? C208 O3 Ti7 155.4(4) . . ? C153 O25 Ti6 161.9(5) . . ? C39 O13 Ti3 159.9(7) . . ? C213 O27 Ti6 159.4(9) . . ? C33 O7 Ti3 128.7(5) . . ? C134 O29 Ti2 137.9(9) . . ? C33 O15 Ti2 126.1(7) . . ? C135 O31 Ti2 159.0(9) . . ? C125 O2 Ti8 115.4(3) . . ? C124 O33 Ti3 139.8(4) . . ? C204 O38 Ti6 122.5(5) . . ? C204 O35 Ti7 131.3(5) . . ? O1 C108 O1 128.8(6) . 2_656 ? O1 C108 C125 115.6(3) 2_656 . ? O1 C108 C125 115.6(3) . . ? O13 C39 H39 107.8 . . ? O13 C39 C207 104.8(8) . . ? C29 C39 O13 115.4(9) . . ? C29 C39 H39 107.8 . . ? C29 C39 C207 113.0(9) . . ? C207 C39 H39 107.8 . . ? C14 C60 C26 121.7(4) . . ? C14 C60 C153 117.4(4) . . ? C153 C60 C26 120.8(4) . . ? O18 C8 C66 120.3(4) . . ? C10 C8 O18 118.7(4) . . ? C10 C8 C66 120.9(4) . . ? C8 C10 C26 122.1(4) . . ? C8 C10 C54 119.7(5) . . ? C54 C10 C26 118.2(4) . . ? C28 C12 C48 120.5(4) . . ? C28 C12 C73 117.6(4) . . ? C73 C12 C48 121.8(4) . . ? C60 C14 H14 118.7 . . ? C60 C14 C42 122.6(5) . . ? C42 C14 H14 118.7 . . ? C88 C16 C69 117.6(4) . . ? C88 C16 C151 122.8(4) . . ? C69 C16 C151 119.3(4) . . ? O24 C18 C20 117.6(4) . . ? O24 C18 C92 120.3(4) . . ? C92 C18 C20 122.1(4) . . ? C18 C20 C34 119.7(4) . . ? C18 C20 C41 118.1(5) . . ? C41 C20 C34 122.2(5) . . ? C52 C22 O14 118.1(5) . . ? C128 C22 O14 120.1(4) . . ? C128 C22 C52 121.8(4) . . ? C124 C24 C38 121.4(4) . . ? C43 C24 C38 119.4(5) . . ? C43 C24 C124 119.1(5) . . ? C60 C26 H26A 108.4 . . ? C60 C26 H26B 108.4 . . ? C10 C26 C60 115.6(4) . . ? C10 C26 H26A 108.4 . . ? C10 C26 H26B 108.4 . . ? H26A C26 H26B 107.4 . . ? O21 C28 C12 117.2(4) . . ? O21 C28 C84 119.7(4) . . ? C12 C28 C84 122.9(4) . . ? O11 C30 C98 119.7(5) . . ? O11 C30 C37 118.9(5) . . ? C98 C30 C37 121.3(4) . . ? C40 C32 C94 122.1(4) . . ? C70 C32 C40 117.0(5) . . ? C70 C32 C94 120.1(5) . . ? C20 C34 H34A 108.2 . . ? C20 C34 H34B 108.2 . . ? H34A C34 H34B 107.4 . . ? C98 C34 C20 116.4(4) . . ? C98 C34 H34A 108.2 . . ? C98 C34 H34B 108.2 . . ? C42 C36 H36 118.9 . . ? C149 C36 H36 118.9 . . ? C149 C36 C42 122.3(5) . . ? C24 C38 H38A 108.7 . . ? C24 C38 H38B 108.7 . . ? C24 C38 C35 114.4(4) . . ? H38A C38 H38B 107.6 . . ? C35 C38 H38A 108.7 . . ? C35 C38 H38B 108.7 . . ? O28 C40 C32 118.3(4) . . ? O28 C40 C86 118.8(5) . . ? C86 C40 C32 122.8(5) . . ? C14 C42 C36 117.3(4) . . ? C14 C42 C138 123.4(5) . . ? C36 C42 C138 119.2(4) . . ? C102 C44 C151 122.0(5) . . ? C134 C44 C102 117.4(5) . . ? C134 C44 C151 120.3(4) . . ? O19 C46 C90 117.1(4) . . ? O19 C46 C79 119.5(5) . . ? C79 C46 C90 123.2(5) . . ? C12 C48 H48A 107.9 . . ? C12 C48 H48B 107.9 . . ? H48A C48 H48B 107.2 . . ? C78 C48 C12 117.8(4) . . ? C78 C48 H48A 107.9 . . ? C78 C48 H48B 107.9 . . ? O36 C50 C152 120.0(4) . . ? O36 C50 C177 117.5(4) . . ? C152 C50 C177 122.5(4) . . ? C22 C52 C82 122.6(4) . . ? C22 C52 C132 117.5(5) . . ? C132 C52 C82 119.9(5) . . ? C10 C54 H54 118.7 . . ? C10 C54 C85 122.6(5) . . ? C85 C54 H54 118.7 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C191 C56 H56A 109.5 . . ? C191 C56 H56B 109.5 . . ? C191 C56 H56C 109.5 . . ? C100 C58 C110 118.4(5) . . ? C73 C58 C100 118.7(4) . . ? C73 C58 C110 122.9(5) . . ? H62A C62 H62B 107.7 . . ? C74 C62 H62A 108.8 . . ? C74 C62 H62B 108.8 . . ? C74 C62 C145 113.7(4) . . ? C145 C62 H62A 108.8 . . ? C145 C62 H62B 108.8 . . ? C114 C64 C94 120.0(4) . . ? C114 C64 C69 117.3(4) . . ? C69 C64 C94 122.2(4) . . ? C8 C66 C87 124.7(5) . . ? C122 C66 C8 116.8(5) . . ? C122 C66 C87 118.5(5) . . ? O9 C68 C145 117.8(5) . . ? C93 C68 O9 120.3(5) . . ? C93 C68 C145 121.9(5) . . ? C32 C70 H70 118.8 . . ? C32 C70 C104 122.4(5) . . ? C104 C70 H70 118.8 . . ? C71 C72 C157 121.5(5) . . ? C71 C72 C181 117.4(5) . . ? C181 C72 C157 120.3(6) . . ? C76 C74 C62 121.2(5) . . ? C76 C74 C134 117.7(5) . . ? C134 C74 C62 121.0(4) . . ? C74 C76 H76 118.9 . . ? C74 C76 C116 122.2(5) . . ? C116 C76 H76 118.9 . . ? C124 C78 C48 121.5(4) . . ? C124 C78 C83 117.6(5) . . ? C83 C78 C48 120.7(5) . . ? C106 C80 H80 118.7 . . ? C37 C80 H80 118.7 . . ? C37 C80 C106 122.6(6) . . ? C52 C82 H82A 108.5 . . ? C52 C82 H82B 108.5 . . ? H82A C82 H82B 107.5 . . ? C37 C82 C52 115.0(4) . . ? C37 C82 H82A 108.5 . . ? C37 C82 H82B 108.5 . . ? C28 C84 C170 123.1(4) . . ? C100 C84 C28 116.1(5) . . ? C100 C84 C170 120.4(5) . . ? C40 C86 C144 120.0(5) . . ? C155 C86 C40 118.0(5) . . ? C155 C86 C144 121.9(5) . . ? C16 C88 H88 118.6 . . ? C16 C88 C126 122.7(5) . . ? C126 C88 H88 118.6 . . ? C46 C90 C87 119.8(5) . . ? C120 C90 C46 116.5(5) . . ? C120 C90 C87 123.6(5) . . ? C18 C92 C130 122.1(4) . . ? C18 C92 C150 116.6(5) . . ? C150 C92 C130 120.9(5) . . ? C32 C94 C64 120.4(5) . . ? C32 C94 H94A 107.2 . . ? C32 C94 H94B 107.2 . . ? C64 C94 H94A 107.2 . . ? C64 C94 H94B 107.2 . . ? H94A C94 H94B 106.9 . . ? C158 C96 C142 122.3(5) . . ? C158 C96 C71 116.5(6) . . ? C71 C96 C142 121.0(5) . . ? C30 C98 C34 121.9(4) . . ? C30 C98 C146 117.4(5) . . ? C146 C98 C34 120.6(5) . . ? C58 C100 C84 122.2(5) . . ? C58 C100 H100 118.9 . . ? C84 C100 H100 118.9 . . ? C44 C102 H102 118.6 . . ? C116 C102 C44 122.7(5) . . ? C116 C102 H102 118.6 . . ? C70 C104 C183 119.6(6) . . ? C155 C104 C70 117.6(5) . . ? C155 C104 C183 122.9(5) . . ? C80 C106 C49 121.4(6) . . ? C146 C106 C80 117.0(5) . . ? C146 C106 C49 121.5(6) . . ? C58 C110 C195 108.2(5) . . ? C112 C110 C58 111.9(5) . . ? C112 C110 C97 110.5(6) . . ? C112 C110 C195 109.1(6) . . ? C97 C110 C58 109.1(5) . . ? C97 C110 C195 107.9(5) . . ? C64 C114 H114 118.5 . . ? C64 C114 C126 123.0(5) . . ? C126 C114 H114 118.5 . . ? C76 C116 C194 118.8(5) . . ? C102 C116 C76 118.1(5) . . ? C102 C116 C194 123.0(5) . . ? C168 C118 C144 118.6(5) . . ? C168 C118 C77 116.7(5) . . ? C77 C118 C144 124.7(4) . . ? C90 C120 H120 118.8 . . ? C90 C120 C148 122.3(5) . . ? C148 C120 H120 118.8 . . ? C66 C122 H122 117.9 . . ? C66 C122 C85 124.2(5) . . ? C85 C122 H122 117.9 . . ? C24 C124 O33 117.8(5) . . ? C78 C124 O33 120.2(5) . . ? C78 C124 C24 121.7(5) . . ? C88 C126 C114 117.3(5) . . ? C88 C126 C206 121.3(5) . . ? C114 C126 C206 121.4(5) . . ? C22 C128 C142 122.5(4) . . ? C22 C128 C160 118.4(5) . . ? C160 C128 C142 119.0(5) . . ? C92 C130 H13A 107.2 . . ? C92 C130 H13B 107.2 . . ? C92 C130 C79 120.7(5) . . ? H13A C130 H13B 106.8 . . ? C79 C130 H13A 107.2 . . ? C79 C130 H13B 107.2 . . ? C52 C132 H132 118.7 . . ? C172 C132 C52 122.6(5) . . ? C172 C132 H132 118.7 . . ? C44 C134 O29 119.8(5) . . ? C44 C134 C74 121.5(4) . . ? C74 C134 O29 116.6(5) . . ? O29A C134 C44 116.2(6) . . ? O29A C134 C74 117.5(6) . . ? C148 C136 H136 118.2 . . ? C148 C136 C79 123.6(5) . . ? C79 C136 H136 118.2 . . ? C42 C138 C196 109.4(5) . . ? C198 C138 C42 109.1(6) . . ? C198 C138 C196 106.8(7) . . ? C200 C138 C42 112.2(5) . . ? C200 C138 C196 109.1(7) . . ? C200 C138 C198 110.1(6) . . ? C83 C140 C186 121.3(5) . . ? C83 C140 C43 118.2(5) . . ? C43 C140 C186 120.5(6) . . ? C96 C142 C128 113.1(5) . . ? C96 C142 H14A 109.0 . . ? C96 C142 H14B 109.0 . . ? C128 C142 H14A 109.0 . . ? C128 C142 H14B 109.0 . . ? H14A C142 H14B 107.8 . . ? C86 C144 C118 113.1(5) . . ? C86 C144 H14C 109.0 . . ? C86 C144 H14D 109.0 . . ? C118 C144 H14C 109.0 . . ? C118 C144 H14D 109.0 . . ? H14C C144 H14D 107.8 . . ? C98 C146 H146 118.3 . . ? C106 C146 C98 123.3(6) . . ? C106 C146 H146 118.3 . . ? C120 C148 C166 120.2(5) . . ? C136 C148 C120 117.1(5) . . ? C136 C148 C166 122.6(5) . . ? C92 C150 H150 118.5 . . ? C92 C150 C154 122.9(5) . . ? C154 C150 H150 118.5 . . ? C50 C152 C157 123.9(5) . . ? C50 C152 C203 116.4(5) . . ? C203 C152 C157 118.8(5) . . ? C150 C154 C23 119.9(5) . . ? C41 C154 C150 117.0(5) . . ? C41 C154 C23 123.1(5) . . ? C145 C156 H156 118.6 . . ? C197 C156 H156 118.6 . . ? C197 C156 C145 122.8(6) . . ? C96 C158 H158 118.4 . . ? C96 C158 C47 123.1(6) . . ? C47 C158 H158 118.4 . . ? C128 C160 H160 118.9 . . ? C128 C160 C172 122.1(6) . . ? C172 C160 H160 118.9 . . ? H16A C162 H16B 109.5 . . ? H16A C162 H16C 109.5 . . ? H16B C162 H16C 109.5 . . ? C49 C162 H16A 109.5 . . ? C49 C162 H16B 109.5 . . ? C49 C162 H16C 109.5 . . ? H16D C164 H16E 109.5 . . ? H16D C164 H16F 109.5 . . ? H16E C164 H16F 109.5 . . ? C49 C164 H16D 109.5 . . ? C49 C164 H16E 109.5 . . ? C49 C164 H16F 109.5 . . ? C148 C166 C109 109.0(5) . . ? C111 C166 C148 112.2(6) . . ? C111 C166 C109 106.4(8) . . ? C57 C166 C148 108.1(7) . . ? C57 C166 C109 112.7(7) . . ? C57 C166 C111 108.5(6) . . ? C118 C168 H168 118.4 . . ? C184 C168 C118 123.2(6) . . ? C184 C168 H168 118.4 . . ? C84 C170 H17A 106.5 . . ? C84 C170 H17B 106.5 . . ? H17A C170 H17B 106.5 . . ? C185 C170 C84 123.4(7) . . ? C185 C170 H17A 106.5 . . ? C185 C170 H17B 106.5 . . ? C132 C172 C160 117.5(5) . . ? C132 C172 C159 119.3(7) . . ? C160 C172 C159 123.0(7) . . ? C53 C174 H174 119.2 . . ? C177 C174 H174 119.2 . . ? C177 C174 C53 121.7(6) . . ? H17C C176 H17D 107.6 . . ? C13 C176 H17C 108.7 . . ? C13 C176 H17D 108.7 . . ? C13 C176 C93 114.1(7) . . ? C93 C176 H17C 108.7 . . ? C93 C176 H17D 108.7 . . ? C182 C178 C202 108.6(6) . . ? C182 C178 C85 113.1(5) . . ? C182 C178 C205 108.8(6) . . ? C202 C178 C205 109.3(7) . . ? C85 C178 C202 108.9(6) . . ? C85 C178 C205 108.2(5) . . ? H18A C180 H18B 109.5 . . ? H18A C180 H18C 109.5 . . ? H18B C180 H18C 109.5 . . ? C208 C180 H18A 109.5 . . ? C208 C180 H18B 109.5 . . ? C208 C180 H18C 109.5 . . ? C178 C182 H18D 109.5 . . ? C178 C182 H18E 109.5 . . ? C178 C182 H18F 109.5 . . ? H18D C182 H18E 109.5 . . ? H18D C182 H18F 109.5 . . ? H18E C182 H18F 109.5 . . ? C168 C184 C199 123.7(6) . . ? C45 C184 C168 117.6(5) . . ? C45 C184 C199 118.5(6) . . ? C141 C186 C140 109.5(7) . . ? C141 C186 C75 103.8(8) . . ? C143 C186 C140 114.4(6) . . ? C143 C186 C141 121.7(8) . . ? C143 C186 C75 98.4(10) . . ? C75 C186 C140 106.8(7) . . ? H18G C188 H18H 109.5 . . ? H18G C188 H18I 109.5 . . ? H18H C188 H18I 109.5 . . ? C23 C188 H18G 109.5 . . ? C23 C188 H18H 109.5 . . ? C23 C188 H18I 109.5 . . ? H19A C190 H19B 109.5 . . ? H19A C190 H19C 109.5 . . ? H19B C190 H19C 109.5 . . ? C194 C190 H19A 109.5 . . ? C194 C190 H19B 109.5 . . ? C194 C190 H19C 109.5 . . ? H19D C192 H19E 109.5 . . ? H19D C192 H19F 109.5 . . ? H19E C192 H19F 109.5 . . ? C23 C192 H19D 109.5 . . ? C23 C192 H19E 109.5 . . ? C23 C192 H19F 109.5 . . ? C116 C194 C103 108.1(7) . . ? C190 C194 C116 113.3(5) . . ? C190 C194 C103 103.9(7) . . ? C31 C194 C116 112.6(5) . . ? C31 C194 C190 112.5(7) . . ? C31 C194 C103 105.6(8) . . ? C138 C196 H19G 109.5 . . ? C138 C196 H19H 109.5 . . ? C138 C196 H19I 109.5 . . ? H19G C196 H19H 109.5 . . ? H19G C196 H19I 109.5 . . ? H19H C196 H19I 109.5 . . ? C138 C198 H19J 109.5 . . ? C138 C198 H19K 109.5 . . ? C138 C198 H19L 109.5 . . ? H19J C198 H19K 109.5 . . ? H19J C198 H19L 109.5 . . ? H19K C198 H19L 109.5 . . ? C138 C200 H20A 109.5 . . ? C138 C200 H20B 109.5 . . ? C138 C200 H20C 109.5 . . ? H20A C200 H20B 109.5 . . ? H20A C200 H20C 109.5 . . ? H20B C200 H20C 109.5 . . ? C178 C202 H20D 109.5 . . ? C178 C202 H20E 109.5 . . ? C178 C202 H20F 109.5 . . ? H20D C202 H20E 109.5 . . ? H20D C202 H20F 109.5 . . ? H20E C202 H20F 109.5 . . ? O38 C204 C107 114.9(6) . . ? O35 C204 O38 127.0(7) . . ? O35 C204 C107 118.1(6) . . ? C126 C206 C121 101.1(8) . . ? C126 C206 C21 105.2(8) . . ? C61 C206 C126 111.3(11) . . ? C61 C206 C21 109.1(16) . . ? C123 C206 C126 114.5(6) . . ? C123 C206 C121 92.9(8) . . ? C123 C206 C61 126.4(11) . . ? C123 C206 C21 84.4(11) . . ? C167 C206 C126 115.3(7) . . ? C167 C206 C121 101.1(10) . . ? C167 C206 C123 124.1(9) . . ? O3 C208 C180 107.9(5) . . ? O3 C208 H208 107.0 . . ? O3 C208 C201 108.7(6) . . ? C180 C208 H208 107.0 . . ? C201 C208 C180 118.6(6) . . ? C201 C208 H208 107.0 . . ? C15 C13 C176 121.2(6) . . ? C9 C13 C176 122.3(7) . . ? C9 C13 C15 116.4(8) . . ? H10A C105 H10B 109.5 . . ? H10A C105 H10C 109.5 . . ? H10B C105 H10C 109.5 . . ? C199 C105 H10A 109.5 . . ? C199 C105 H10B 109.5 . . ? C199 C105 H10C 109.5 . . ? C174 C53 C117 121.2(6) . . ? C174 C53 C203 118.4(6) . . ? C203 C53 C117 120.3(7) . . ? C204 C107 H10D 109.5 . . ? C204 C107 H10E 109.5 . . ? C204 C107 H10F 109.5 . . ? H10D C107 H10E 109.5 . . ? H10D C107 H10F 109.5 . . ? H10E C107 H10F 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C183 C27 H27A 109.5 . . ? C183 C27 H27B 109.5 . . ? C183 C27 H27C 109.5 . . ? C166 C109 H10G 109.5 . . ? C166 C109 H10H 109.5 . . ? C166 C109 H10I 109.5 . . ? H10G C109 H10H 109.5 . . ? H10G C109 H10I 109.5 . . ? H10H C109 H10I 109.5 . . ? N1 C55 C25 179.7(11) . . ? C166 C111 H11A 109.5 . . ? C166 C111 H11B 109.5 . . ? C166 C111 H11C 109.5 . . ? H11A C111 H11B 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C115 C7 C179 99.9(9) . . ? C115 C7 C47 110.9(10) . . ? C115 C7 C189 126.0(9) . . ? C179 C7 C95 150.8(9) . . ? C47 C7 C179 107.2(8) . . ? C47 C7 C95 100.2(8) . . ? C189 C7 C179 91.4(12) . . ? C189 C7 C47 115.6(9) . . ? H11D C113 H11E 109.5 . . ? H11D C113 H11F 109.5 . . ? H11E C113 H11F 109.5 . . ? C183 C113 H11D 109.5 . . ? C183 C113 H11E 109.5 . . ? C183 C113 H11F 109.5 . . ? C166 C57 H57A 109.5 . . ? C166 C57 H57B 109.5 . . ? C166 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C7 C115 H11G 109.5 . . ? C7 C115 H11H 109.5 . . ? C7 C115 H11I 109.5 . . ? H11G C115 H11H 109.5 . . ? H11G C115 H11I 109.5 . . ? H11H C115 H11I 109.5 . . ? C39 C29 H29A 109.5 . . ? C39 C29 H29B 109.5 . . ? C39 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C53 C117 C127 111.3(10) . . ? C63 C117 C53 113.1(7) . . ? C63 C117 C127 106.0(10) . . ? C91 C117 C53 107.8(9) . . ? C91 C117 C63 110.5(10) . . ? C91 C117 C127 108.1(10) . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C199 C59 H59A 109.5 . . ? C199 C59 H59B 109.5 . . ? C199 C59 H59C 109.5 . . ? C129 C119 C147 101.9(11) . . ? C129 C119 C169 111.8(11) . . ? C137 C119 C129 109.2(10) . . ? C137 C119 C147 116.1(8) . . ? C137 C119 C169 110.6(13) . . ? C169 C119 C147 107.0(8) . . ? O23 C15 C13 117.1(7) . . ? O23 C15 C185 119.0(6) . . ? C13 C15 C185 123.7(6) . . ? C206 C121 H12A 109.5 . . ? C206 C121 H12B 109.5 . . ? C206 C121 H12C 109.5 . . ? H12A C121 H12B 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? C206 C61 H61A 109.5 . . ? C206 C61 H61B 109.5 . . ? C206 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C206 C123 H12D 109.5 . . ? C206 C123 H12E 109.5 . . ? C206 C123 H12F 109.5 . . ? H12D C123 H12E 109.5 . . ? H12D C123 H12F 109.5 . . ? H12E C123 H12F 109.5 . . ? C194 C31 H31A 109.5 . . ? C194 C31 H31B 109.5 . . ? C194 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? O2 C125 O2 127.8(6) . 2_656 ? O2 C125 C108 116.1(3) 2_656 . ? O2 C125 C108 116.1(3) . . ? C117 C63 H63A 109.5 . . ? C117 C63 H63B 109.5 . . ? C117 C63 H63C 109.5 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? O8 C19 O8 127.4(6) . 2_656 ? O8 C19 C67 116.3(3) . . ? O8 C19 C67 116.3(3) 2_656 . ? C117 C127 H12G 109.5 . . ? C117 C127 H12H 109.5 . . ? C117 C127 H12I 109.5 . . ? H12G C127 H12H 109.5 . . ? H12G C127 H12I 109.5 . . ? H12H C127 H12I 109.5 . . ? C119 C129 H12J 109.5 . . ? C119 C129 H12K 109.5 . . ? C119 C129 H12L 109.5 . . ? H12J C129 H12K 109.5 . . ? H12J C129 H12L 109.5 . . ? H12K C129 H12L 109.5 . . ? O20 C65 C131 116.8(4) . . ? O22 C65 O20 127.6(4) . . ? O22 C65 C131 115.6(4) . . ? O4 C131 O16 128.2(4) . . ? O4 C131 C65 116.5(4) . . ? O16 C131 C65 115.4(4) . . ? O7 C33 Ti2 92.3(4) . . ? O7 C33 O15 121.8(7) . . ? O7 C33 C139 117.0(8) . . ? O15 C33 Ti2 29.4(4) . . ? O15 C33 C139 119.8(8) . . ? C139 C33 Ti2 148.1(7) . . ? O5 C67 O5 128.0(6) 2_656 . ? O5 C67 C19 116.0(3) . . ? O5 C67 C19 116.0(3) 2_656 . ? O31 C135 C17 99.6(11) . . ? O133 C135 O31 113.5(13) . . ? O133 C135 C17 113.0(14) . . ? C135 C17 H17E 109.5 . . ? C135 C17 H17F 109.5 . . ? C135 C17 H17G 109.5 . . ? H17E C17 H17F 109.5 . . ? H17E C17 H17G 109.5 . . ? H17F C17 H17G 109.5 . . ? C119 C137 H13C 109.5 . . ? C119 C137 H13D 109.5 . . ? C119 C137 H13E 109.5 . . ? H13C C137 H13D 109.5 . . ? H13C C137 H13E 109.5 . . ? H13D C137 H13E 109.5 . . ? O10 C69 C16 117.0(4) . . ? O10 C69 C64 121.0(4) . . ? C64 C69 C16 121.9(4) . . ? C33 C139 H13F 109.5 . . ? C33 C139 H13G 109.5 . . ? C33 C139 H13H 109.5 . . ? H13F C139 H13G 109.5 . . ? H13F C139 H13H 109.5 . . ? H13G C139 H13H 109.5 . . ? C77 C35 C38 122.3(4) . . ? C77 C35 C45 118.6(5) . . ? C45 C35 C38 119.1(5) . . ? C186 C141 H14E 109.5 . . ? C186 C141 H14F 109.5 . . ? C186 C141 H14G 109.5 . . ? H14E C141 H14F 109.5 . . ? H14E C141 H14G 109.5 . . ? H14F C141 H14G 109.5 . . ? O34 C71 C72 119.2(5) . . ? O34 C71 C96 117.4(5) . . ? C72 C71 C96 123.3(5) . . ? C186 C143 H14H 109.5 . . ? C186 C143 H14I 109.5 . . ? C186 C143 H14J 109.5 . . ? H14H C143 H14I 109.5 . . ? H14H C143 H14J 109.5 . . ? H14I C143 H14J 109.5 . . ? C13 C9 H9 119.1 . . ? C13 C9 C147 121.9(8) . . ? C147 C9 H9 119.1 . . ? C68 C145 C62 122.4(4) . . ? C68 C145 C156 117.9(5) . . ? C156 C145 C62 119.7(5) . . ? C12 C73 H73 118.8 . . ? C58 C73 C12 122.4(5) . . ? C58 C73 H73 118.8 . . ? C9 C147 C119 123.5(8) . . ? C187 C147 C119 118.7(9) . . ? C187 C147 C9 117.7(8) . . ? C30 C37 C82 120.8(4) . . ? C80 C37 C30 118.3(5) . . ? C80 C37 C82 120.9(5) . . ? C186 C75 H75A 109.5 . . ? C186 C75 H75B 109.5 . . ? C186 C75 H75C 109.5 . . ? H75A C75 H75B 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C36 C149 C153 117.7(5) . . ? C36 C149 C161 122.4(4) . . ? C153 C149 C161 119.9(4) . . ? C16 C151 H15A 107.9 . . ? C16 C151 H15B 107.9 . . ? C44 C151 C16 117.6(4) . . ? C44 C151 H15A 107.9 . . ? C44 C151 H15B 107.9 . . ? H15A C151 H15B 107.2 . . ? O25 C153 C60 119.2(4) . . ? O25 C153 C149 118.8(5) . . ? C149 C153 C60 122.0(4) . . ? O30 C77 C118 119.9(4) . . ? C35 C77 O30 118.4(5) . . ? C35 C77 C118 121.8(4) . . ? C86 C155 C104 122.2(5) . . ? C86 C155 H155 118.9 . . ? C104 C155 H155 118.9 . . ? C72 C157 H15C 106.8 . . ? C72 C157 H15D 106.8 . . ? C152 C157 C72 122.0(6) . . ? C152 C157 H15C 106.8 . . ? C152 C157 H15D 106.8 . . ? H15C C157 H15D 106.7 . . ? C172 C159 C6 108.8(10) . . ? C172 C159 C1 95.1(8) . . ? C2 C159 C172 116.8(9) . . ? C2 C159 C6 109.6(13) . . ? C2 C159 C4 115.8(12) . . ? C4 C159 C172 109.7(9) . . ? C4 C159 C6 93.5(12) . . ? C3 C159 C172 109.1(9) . . ? C3 C159 C1 97.8(14) . . ? C5 C159 C172 116.1(12) . . ? C5 C159 C1 88.6(13) . . ? C5 C159 C3 133.5(13) . . ? C46 C79 C130 121.7(5) . . ? C46 C79 C136 117.1(5) . . ? C136 C79 C130 120.5(5) . . ? H21A C215 H21B 109.5 . . ? H21A C215 H21C 109.5 . . ? H21B C215 H21C 109.5 . . ? C49 C215 H21A 109.5 . . ? C49 C215 H21B 109.5 . . ? C49 C215 H21C 109.5 . . ? C149 C161 H16G 108.3 . . ? C149 C161 H16H 108.3 . . ? C149 C161 C177 116.1(5) . . ? H16G C161 H16H 107.4 . . ? C177 C161 H16G 108.3 . . ? C177 C161 H16H 108.3 . . ? H81A C81 H81B 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C49 C81 H81A 109.5 . . ? C49 C81 H81B 109.5 . . ? C49 C81 H81C 109.5 . . ? H16I C163 H16J 109.5 . . ? H16I C163 H16K 109.5 . . ? H16J C163 H16K 109.5 . . ? C49 C163 H16I 109.5 . . ? C49 C163 H16J 109.5 . . ? C49 C163 H16K 109.5 . . ? C20 C41 H41 118.4 . . ? C154 C41 C20 123.2(5) . . ? C154 C41 H41 118.4 . . ? H16L C165 H16M 109.5 . . ? H16L C165 H16N 109.5 . . ? H16M C165 H16N 109.5 . . ? C49 C165 H16L 109.5 . . ? C49 C165 H16M 109.5 . . ? C49 C165 H16N 109.5 . . ? C206 C167 H16O 109.5 . . ? C206 C167 H16P 109.5 . . ? C206 C167 H16Q 109.5 . . ? H16O C167 H16P 109.5 . . ? H16O C167 H16Q 109.5 . . ? H16P C167 H16Q 109.5 . . ? C78 C83 H83 118.8 . . ? C140 C83 C78 122.4(5) . . ? C140 C83 H83 118.8 . . ? C206 C21 H21D 109.5 . . ? C206 C21 H21E 109.5 . . ? C206 C21 H21F 109.5 . . ? H21D C21 H21E 109.5 . . ? H21D C21 H21F 109.5 . . ? H21E C21 H21F 109.5 . . ? C54 C85 C122 115.8(5) . . ? C54 C85 C178 123.2(5) . . ? C122 C85 C178 121.0(5) . . ? C119 C169 H16R 112.5 . . ? C119 C169 H16S 105.0 . . ? C119 C169 H16T 110.9 . . ? H16R C169 H16S 109.5 . . ? H16R C169 H16T 109.5 . . ? H16S C169 H16T 109.4 . . ? C24 C43 C140 121.1(5) . . ? C24 C43 H43 119.5 . . ? C140 C43 H43 119.5 . . ? H17H C171 H17I 109.5 . . ? H17H C171 H17J 109.5 . . ? H17I C171 H17J 109.5 . . ? C191 C171 H17H 109.5 . . ? C191 C171 H17I 109.5 . . ? C191 C171 H17J 109.5 . . ? H17K C173 H17L 109.5 . . ? H17K C173 H17M 109.5 . . ? H17L C173 H17M 109.5 . . ? C191 C173 H17K 109.5 . . ? C191 C173 H17L 109.5 . . ? C191 C173 H17M 109.5 . . ? H17N C175 H17O 109.5 . . ? H17N C175 H17P 109.5 . . ? H17O C175 H17P 109.5 . . ? C191 C175 H17N 109.5 . . ? C191 C175 H17O 109.5 . . ? C191 C175 H17P 109.5 . . ? C66 C87 H87A 108.4 . . ? C66 C87 H87B 108.4 . . ? C90 C87 C66 115.7(5) . . ? C90 C87 H87A 108.4 . . ? C90 C87 H87B 108.4 . . ? H87A C87 H87B 107.4 . . ? H11J C11 H11K 109.5 . . ? H11J C11 H11L 109.5 . . ? H11K C11 H11L 109.5 . . ? C191 C11 H11J 109.5 . . ? C191 C11 H11K 109.5 . . ? C191 C11 H11L 109.5 . . ? C50 C177 C161 120.4(5) . . ? C174 C177 C50 119.0(5) . . ? C174 C177 C161 120.3(5) . . ? H89A C89 H89B 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? C191 C89 H89A 109.5 . . ? C191 C89 H89B 109.5 . . ? C191 C89 H89C 109.5 . . ? C7 C179 H17Q 109.5 . . ? C7 C179 H17R 109.5 . . ? C7 C179 H17S 109.5 . . ? H17Q C179 H17R 109.5 . . ? H17Q C179 H17S 109.5 . . ? H17R C179 H17S 109.5 . . ? C184 C45 C35 122.0(5) . . ? C184 C45 H45 119.0 . . ? C35 C45 H45 119.0 . . ? C72 C181 H181 118.9 . . ? C72 C181 C47 122.2(6) . . ? C47 C181 H181 118.9 . . ? C117 C91 H91A 109.5 . . ? C117 C91 H91B 109.5 . . ? C117 C91 H91C 109.5 . . ? H91A C91 H91B 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C104 C183 C27 106.7(5) . . ? C104 C183 C113 110.4(6) . . ? C27 C183 C113 105.7(7) . . ? C51 C183 C104 111.2(6) . . ? C51 C183 C27 110.4(7) . . ? C51 C183 C113 112.2(6) . . ? C15 C185 C170 122.1(5) . . ? C187 C185 C170 118.5(8) . . ? C187 C185 C15 118.4(6) . . ? C188 C23 C154 108.5(5) . . ? C188 C23 C192 111.9(6) . . ? C188 C23 C101 108.7(6) . . ? C192 C23 C154 105.7(6) . . ? C101 C23 C154 109.8(5) . . ? C101 C23 C192 112.1(6) . . ? C147 C187 C185 121.5(8) . . ? C147 C187 H187 119.3 . . ? C185 C187 H187 119.3 . . ? C68 C93 C176 124.8(5) . . ? C68 C93 C99 117.2(6) . . ? C99 C93 C176 118.0(6) . . ? C158 C47 C7 120.9(7) . . ? C158 C47 C181 117.4(6) . . ? C181 C47 C7 121.7(7) . . ? C7 C189 H18J 109.5 . . ? C7 C189 H18K 109.5 . . ? C7 C189 H18L 109.5 . . ? H18J C189 H18K 109.5 . . ? H18J C189 H18L 109.5 . . ? H18K C189 H18L 109.5 . . ? C7 C95 H95A 109.5 . . ? C7 C95 H95B 109.5 . . ? C7 C95 H95C 109.5 . . ? H95A C95 H95B 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C56 C191 C89 101.6(14) . . ? C171 C191 C175 102.4(13) . . ? C171 C191 C11 100.2(14) . . ? C171 C191 C197 111.6(12) . . ? C173 C191 C56 117.4(12) . . ? C173 C191 C89 93.2(18) . . ? C173 C191 C197 127.0(11) . . ? C175 C191 C11 123.3(11) . . ? C197 C191 C56 111.5(10) . . ? C197 C191 C175 109.3(10) . . ? C197 C191 C11 109.2(8) . . ? C197 C191 C89 95.8(10) . . ? C110 C112 H11M 109.5 . . ? C110 C112 H11N 109.5 . . ? C110 C112 H11O 109.5 . . ? H11M C112 H11N 109.5 . . ? H11M C112 H11O 109.5 . . ? H11N C112 H11O 109.5 . . ? H19M C193 H19N 109.5 . . ? H19M C193 H19O 109.5 . . ? H19N C193 H19O 109.5 . . ? C199 C193 H19M 109.5 . . ? C199 C193 H19N 109.5 . . ? C199 C193 H19O 109.5 . . ? C110 C97 H97A 109.5 . . ? C110 C97 H97B 109.5 . . ? C110 C97 H97C 109.5 . . ? H97A C97 H97B 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C110 C195 H19P 109.5 . . ? C110 C195 H19Q 109.5 . . ? C110 C195 H19R 109.5 . . ? H19P C195 H19Q 109.5 . . ? H19P C195 H19R 109.5 . . ? H19Q C195 H19R 109.5 . . ? C106 C49 C162 103.5(6) . . ? C106 C49 C165 102.9(7) . . ? C164 C49 C106 114.9(8) . . ? C164 C49 C81 114.5(13) . . ? C164 C49 C165 106.6(13) . . ? C215 C49 C106 111.6(8) . . ? C215 C49 C162 108.8(13) . . ? C215 C49 C163 119.6(11) . . ? C81 C49 C106 112.9(8) . . ? C81 C49 C165 103.4(14) . . ? C163 C49 C106 111.9(7) . . ? C163 C49 C162 99.2(10) . . ? C156 C197 C191 124.1(7) . . ? C156 C197 C99 116.8(6) . . ? C99 C197 C191 118.7(7) . . ? C93 C99 H99 118.4 . . ? C197 C99 C93 123.3(7) . . ? C197 C99 H99 118.4 . . ? C184 C199 C59 108.3(8) . . ? C184 C199 C193 110.8(5) . . ? C105 C199 C184 114.1(7) . . ? C105 C199 C59 101.5(7) . . ? C105 C199 C193 114.5(8) . . ? C193 C199 C59 106.8(7) . . ? C55 C25 H25A 109.5 . . ? C55 C25 H25B 109.5 . . ? C55 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C208 C201 H20G 109.5 . . ? C208 C201 H20H 109.5 . . ? C208 C201 H20I 109.5 . . ? H20G C201 H20H 109.5 . . ? H20G C201 H20I 109.5 . . ? H20H C201 H20I 109.5 . . ? C23 C101 H10J 109.5 . . ? C23 C101 H10K 109.5 . . ? C23 C101 H10L 109.5 . . ? H10J C101 H10K 109.5 . . ? H10J C101 H10L 109.5 . . ? H10K C101 H10L 109.5 . . ? C152 C203 H203 119.0 . . ? C53 C203 C152 121.9(6) . . ? C53 C203 H203 119.0 . . ? C183 C51 H51A 109.5 . . ? C183 C51 H51B 109.5 . . ? C183 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C178 C205 H20J 109.5 . . ? C178 C205 H20K 109.5 . . ? C178 C205 H20L 109.5 . . ? H20J C205 H20K 109.5 . . ? H20J C205 H20L 109.5 . . ? H20K C205 H20L 109.5 . . ? C194 C103 H10M 109.5 . . ? C194 C103 H10N 109.5 . . ? C194 C103 H10O 109.5 . . ? H10M C103 H10N 109.5 . . ? H10M C103 H10O 109.5 . . ? H10N C103 H10O 109.5 . . ? C39 C207 H20M 109.5 . . ? C39 C207 H20N 109.5 . . ? C39 C207 H20O 109.5 . . ? H20M C207 H20N 109.5 . . ? H20M C207 H20O 109.5 . . ? H20N C207 H20O 109.5 . . ? C210 O37 Ti2 153.0(9) . . ? H20P C209 H20Q 109.5 . . ? H20P C209 H20R 109.5 . . ? H20Q C209 H20R 109.5 . . ? C210 C209 H20P 110.7 . . ? C210 C209 H20Q 110.2 . . ? C210 C209 H20R 107.3 . . ? O37 C210 C209 118.6(12) . . ? O37 C210 C211 107.0(13) . . ? C209 C210 C211 131.1(16) . . ? H21G C212 H21H 109.5 . . ? H21G C212 H21I 109.5 . . ? H21H C212 H21I 109.5 . . ? C213 C212 H21G 109.5 . . ? C213 C212 H21H 109.5 . . ? C213 C212 H21I 109.5 . . ? H21J C214 H21K 109.5 . . ? H21J C214 H21L 109.5 . . ? H21K C214 H21L 109.5 . . ? C213 C214 H21J 109.5 . . ? C213 C214 H21K 109.5 . . ? C213 C214 H21L 109.5 . . ? C210 C211 H21M 109.5 . . ? C210 C211 H21N 109.5 . . ? C210 C211 H21O 109.5 . . ? H21M C211 H21N 109.5 . . ? H21M C211 H21O 109.5 . . ? H21N C211 H21O 109.5 . . ? O27 C213 C212 111.2(14) . . ? O27 C213 C214 110.4(15) . . ? C212 C213 C214 131.0(18) . . ? C159 C2 H2A 109.5 . . ? C159 C2 H2B 109.5 . . ? C159 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C159 C6 H6A 109.5 . . ? C159 C6 H6B 109.5 . . ? C159 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C159 C4 H4A 109.5 . . ? C159 C4 H4B 109.5 . . ? C159 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C159 C1 H1A 109.5 . . ? C159 C1 H1B 109.5 . . ? C159 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C159 C3 H3A 109.5 . . ? C159 C3 H3B 109.5 . . ? C159 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C159 C5 H5A 109.5 . . ? C159 C5 H5B 109.5 . . ? C159 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C134 O29A Ti2 152.5(15) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti1 Ti2 O29 C134 -113.1(7) . . . . ? Ti1 Ti2 O15 C33 -62.6(10) . . . . ? Ti1 Ti2 O29A C134 47(2) . . . . ? Ti1 O8 C19 O8 174.1(2) . . . 2_656 ? Ti1 O8 C19 C67 -5.9(2) . . . . ? Ti1 O9 C68 C145 105.6(5) . . . . ? Ti1 O9 C68 C93 -74.4(7) . . . . ? Ti1 O5 C67 O5 -176.4(2) . . . 2_656 ? Ti1 O5 C67 C19 3.6(2) . . . . ? Ti1 O21 C28 C12 117.5(5) . . . . ? Ti1 O21 C28 C84 -66.4(7) . . . . ? Ti1 O23 C15 C13 98.8(9) . . . . ? Ti1 O23 C15 C185 -76.7(7) . . . . ? Ti2 Ti1 O32 Ti3 -144.0(4) . . . . ? Ti2 Ti1 O21 C28 -95.0(5) . . . . ? Ti2 Ti1 O23 C15 -121.8(6) . . . . ? Ti2 Ti3 O13 C39 73.6(19) . . . . ? Ti2 Ti3 O33 C124 165.4(5) . . . . ? Ti2 O9 C68 C145 -77.7(6) . . . . ? Ti2 O9 C68 C93 102.2(6) . . . . ? Ti2 O29 C134 C44 -109.3(7) . . . . ? Ti2 O29 C134 C74 86.8(9) . . . . ? Ti2 O15 C33 O7 -1.2(15) . . . . ? Ti2 O15 C33 C139 -167.3(11) . . . . ? Ti2 O31 C135 O133 -109(2) . . . . ? Ti2 O31 C135 C17 131(2) . . . . ? Ti2 O37 C210 C209 -25(3) . . . . ? Ti2 O37 C210 C211 173.9(15) . . . . ? Ti3 Ti2 O29 C134 164.8(6) . . . . ? Ti3 Ti2 O15 C33 8.4(9) . . . . ? Ti3 Ti2 O29A C134 -74.0(19) . . . . ? Ti3 Ti4 O10 C69 -95.8(4) . . . . ? Ti3 Ti4 O26 Ti2 -148.1(5) . . . . ? Ti3 Ti4 O28 C40 -119.0(4) . . . . ? Ti3 O30 C77 C118 101.7(5) . . . . ? Ti3 O30 C77 C35 -77.8(5) . . . . ? Ti3 O13 C39 C29 -110.2(18) . . . . ? Ti3 O13 C39 C207 124.9(17) . . . . ? Ti3 O7 C33 Ti2 -13.3(8) . . . . ? Ti3 O7 C33 O15 -12.7(14) . . . . ? Ti3 O7 C33 C139 153.8(10) . . . . ? Ti3 O33 C124 C24 82.2(7) . . . . ? Ti3 O33 C124 C78 -104.9(7) . . . . ? Ti4 Ti3 O13 C39 -32(2) . . . . ? Ti4 Ti3 O33 C124 -116.3(6) . . . . ? Ti4 O10 C69 C16 117.2(4) . . . . ? Ti4 O10 C69 C64 -64.5(6) . . . . ? Ti4 O16 C131 O4 -179.3(3) . . . . ? Ti4 O16 C131 C65 0.5(4) . . . . ? Ti4 O20 C65 O22 178.1(3) . . . . ? Ti4 O20 C65 C131 -3.0(4) . . . . ? Ti4 O28 C40 C32 -77.9(6) . . . . ? Ti4 O28 C40 C86 98.2(6) . . . . ? Ti4 O30 C77 C118 -76.3(6) . . . . ? Ti4 O30 C77 C35 104.2(5) . . . . ? Ti5 Ti6 O25 C153 27.8(16) . . . . ? Ti5 Ti6 O38 C204 -67.4(5) . . . . ? Ti5 O4 C131 O16 -179.8(3) . . . . ? Ti5 O4 C131 C65 0.4(4) . . . . ? Ti5 O18 C8 C10 111.1(4) . . . . ? Ti5 O18 C8 C66 -68.2(6) . . . . ? Ti5 O22 C65 O20 177.7(3) . . . . ? Ti5 O22 C65 C131 -1.2(4) . . . . ? Ti5 O24 C18 C20 109.7(5) . . . . ? Ti5 O24 C18 C92 -69.6(6) . . . . ? Ti5 O19 C46 C90 96.6(6) . . . . ? Ti5 O19 C46 C79 -79.2(6) . . . . ? Ti6 Ti5 O6 Ti7 -148.4(4) . . . . ? Ti6 Ti5 O24 C18 -92.4(4) . . . . ? Ti6 Ti5 O19 C46 -122.9(5) . . . . ? Ti6 Ti7 O11 C30 166.2(4) . . . . ? Ti6 Ti7 O3 C208 74.9(10) . . . . ? Ti6 O18 C8 C10 -74.0(5) . . . . ? Ti6 O18 C8 C66 106.6(4) . . . . ? Ti6 O25 C153 C60 -45.4(18) . . . . ? Ti6 O25 C153 C149 135.9(12) . . . . ? Ti6 O27 C213 C212 -39(4) . . . . ? Ti6 O27 C213 C214 167.8(18) . . . . ? Ti6 O38 C204 O35 6.1(10) . . . . ? Ti6 O38 C204 C107 -173.2(5) . . . . ? Ti7 Ti6 O25 C153 -110.7(13) . . . . ? Ti7 Ti6 O38 C204 4.1(5) . . . . ? Ti7 Ti8 O12 Ti6 -147.4(4) . . . . ? Ti7 Ti8 O34 C71 -122.4(5) . . . . ? Ti7 Ti8 O36 C50 -88.8(5) . . . . ? Ti7 O14 C22 C52 -80.2(5) . . . . ? Ti7 O14 C22 C128 98.8(5) . . . . ? Ti7 O11 C30 C98 -99.3(6) . . . . ? Ti7 O11 C30 C37 83.9(6) . . . . ? Ti7 O3 C208 C180 127.3(9) . . . . ? Ti7 O3 C208 C201 -102.8(11) . . . . ? Ti7 O35 C204 O38 -19.4(11) . . . . ? Ti7 O35 C204 C107 159.8(5) . . . . ? Ti8 Ti7 O11 C30 -119.2(5) . . . . ? Ti8 Ti7 O3 C208 -36.9(11) . . . . ? Ti8 O1 C108 O1 -178.4(2) . . . 2_656 ? Ti8 O1 C108 C125 1.6(2) . . . . ? Ti8 O14 C22 C52 101.1(5) . . . . ? Ti8 O14 C22 C128 -79.9(6) . . . . ? Ti8 O34 C71 C72 -78.2(6) . . . . ? Ti8 O34 C71 C96 100.3(6) . . . . ? Ti8 O36 C50 C152 -62.5(7) . . . . ? Ti8 O36 C50 C177 119.6(5) . . . . ? Ti8 O2 C125 O2 176.39(19) . . . 2_656 ? Ti8 O2 C125 C108 -3.60(19) . . . . ? O1 Ti8 O12 Ti6 173.5(2) . . . . ? O1 Ti8 O12 Ti7 -39.0(4) . . . . ? O1 Ti8 O34 C71 -2.5(5) . . . . ? O1 Ti8 O36 C50 111.4(4) . . . . ? O1 C108 C125 O2 1.39(19) . . . . ? O1 C108 C125 O2 -178.61(19) 2_656 . . . ? O1 C108 C125 O2 1.39(19) 2_656 . . 2_656 ? O1 C108 C125 O2 -178.60(19) . . . 2_656 ? O4 Ti5 O6 Ti6 -15.5(4) . . . . ? O4 Ti5 O6 Ti7 -163.8(3) . . . . ? O4 Ti5 O24 C18 116.6(4) . . . . ? O4 Ti5 O19 C46 -3.4(5) . . . . ? O6 Ti5 O24 C18 -75.9(4) . . . . ? O6 Ti5 O19 C46 -162.3(5) . . . . ? O6 Ti6 O25 C153 -14.5(18) . . . . ? O6 Ti6 O38 C204 -31.5(5) . . . . ? O6 Ti7 O11 C30 129.0(5) . . . . ? O6 Ti7 O3 C208 111.2(10) . . . . ? O8 Ti1 O32 Ti2 -83.43(15) . . . . ? O8 Ti1 O32 Ti3 132.5(3) . . . . ? O8 Ti1 O21 C28 -172.1(5) . . . . ? O8 Ti1 O23 C15 5.5(10) . . . . ? O8 C19 C67 O5 -178.4(2) 2_656 . . . ? O8 C19 C67 O5 1.6(2) . . . . ? O8 C19 C67 O5 1.6(2) 2_656 . . 2_656 ? O8 C19 C67 O5 -178.4(2) . . . 2_656 ? O10 Ti4 O26 Ti2 41.3(4) . . . . ? O10 Ti4 O26 Ti3 -170.67(15) . . . . ? O10 Ti4 O28 C40 96.2(4) . . . . ? O12 Ti6 O25 C153 -122.7(14) . . . . ? O12 Ti6 O38 C204 46.3(5) . . . . ? O12 Ti7 O11 C30 -154.2(5) . . . . ? O12 Ti7 O3 C208 12.3(13) . . . . ? O12 Ti8 O34 C71 -161.7(5) . . . . ? O12 Ti8 O36 C50 -85.6(4) . . . . ? O14 Ti7 O11 C30 -79.3(5) . . . . ? O14 Ti7 O3 C208 -55.3(10) . . . . ? O14 Ti8 O12 Ti6 -145.7(4) . . . . ? O14 Ti8 O12 Ti7 1.77(13) . . . . ? O14 Ti8 O34 C71 -86.8(5) . . . . ? O14 C22 C52 C82 0.4(7) . . . . ? O14 C22 C52 C132 179.9(5) . . . . ? O14 C22 C128 C142 0.3(8) . . . . ? O14 C22 C128 C160 178.9(5) . . . . ? O16 Ti4 O10 C69 109.6(4) . . . . ? O16 Ti4 O26 Ti2 -178.5(2) . . . . ? O16 Ti4 O26 Ti3 -30.4(4) . . . . ? O16 Ti4 O28 C40 -0.1(4) . . . . ? O18 Ti5 O6 Ti6 10.72(14) . . . . ? O18 Ti5 O6 Ti7 -137.6(4) . . . . ? O18 Ti5 O19 C46 -85.9(5) . . . . ? O18 Ti6 O25 C153 56.7(15) . . . . ? O18 Ti6 O38 C204 -105.7(5) . . . . ? O18 C8 C10 C26 0.1(7) . . . . ? O18 C8 C10 C54 -179.2(4) . . . . ? O18 C8 C66 C122 179.1(5) . . . . ? O18 C8 C66 C87 -2.2(8) . . . . ? O20 Ti4 O10 C69 -173.6(4) . . . . ? O20 Ti4 O26 Ti2 127.5(3) . . . . ? O20 Ti4 O26 Ti3 -84.48(16) . . . . ? O20 Ti4 O28 C40 5.9(8) . . . . ? O20 C65 C131 O4 -178.5(3) . . . . ? O20 C65 C131 O16 1.7(5) . . . . ? O22 Ti5 O6 Ti6 -76.38(15) . . . . ? O22 Ti5 O6 Ti7 135.3(3) . . . . ? O22 Ti5 O24 C18 -166.7(4) . . . . ? O22 Ti5 O19 C46 4.4(8) . . . . ? O22 C65 C131 O4 0.6(5) . . . . ? O22 C65 C131 O16 -179.3(3) . . . . ? O24 Ti5 O6 Ti6 -162.92(14) . . . . ? O24 Ti5 O6 Ti7 48.7(4) . . . . ? O24 Ti5 O19 C46 91.7(5) . . . . ? O24 C18 C20 C34 7.5(7) . . . . ? O24 C18 C20 C41 -175.8(5) . . . . ? O24 C18 C92 C130 -10.8(8) . . . . ? O24 C18 C92 C150 176.9(5) . . . . ? O26 Ti2 O29 C134 129.2(7) . . . . ? O26 Ti2 O15 C33 50.3(10) . . . . ? O26 Ti2 O29A C134 -94.2(18) . . . . ? O26 Ti3 O13 C39 24(2) . . . . ? O26 Ti3 O33 C124 -151.5(5) . . . . ? O26 Ti4 O10 C69 -86.6(4) . . . . ? O26 Ti4 O28 C40 -158.5(4) . . . . ? O28 Ti4 O10 C69 20.6(4) . . . . ? O28 Ti4 O26 Ti2 -56.3(4) . . . . ? O28 Ti4 O26 Ti3 91.76(17) . . . . ? O28 C40 C86 C144 -2.9(7) . . . . ? O28 C40 C86 C155 -178.6(4) . . . . ? O30 Ti3 O13 C39 -51.9(19) . . . . ? O30 Ti3 O33 C124 -76.3(6) . . . . ? O30 Ti4 O26 Ti2 -141.5(4) . . . . ? O30 Ti4 O26 Ti3 6.60(15) . . . . ? O30 Ti4 O28 C40 -83.7(4) . . . . ? O32 Ti1 O21 C28 -83.7(5) . . . . ? O32 Ti1 O23 C15 -161.1(6) . . . . ? O32 Ti2 O29 C134 -149.4(7) . . . . ? O32 Ti2 O15 C33 -27.6(10) . . . . ? O32 Ti2 O29A C134 8(3) . . . . ? O32 Ti3 O13 C39 111.4(19) . . . . ? O32 Ti3 O33 C124 129.4(6) . . . . ? O34 Ti8 O12 Ti6 -62.1(4) . . . . ? O34 Ti8 O12 Ti7 85.30(16) . . . . ? O34 Ti8 O36 C50 21.8(4) . . . . ? O36 Ti8 O12 Ti6 35.8(4) . . . . ? O36 Ti8 O12 Ti7 -176.80(15) . . . . ? O36 Ti8 O34 C71 93.2(5) . . . . ? O36 C50 C152 C157 -11.4(10) . . . . ? O36 C50 C152 C203 -179.8(7) . . . . ? O36 C50 C177 C174 -178.6(6) . . . . ? O36 C50 C177 C161 7.9(8) . . . . ? O9 Ti1 O32 Ti2 6.47(15) . . . . ? O9 Ti1 O32 Ti3 -137.6(3) . . . . ? O9 Ti1 O23 C15 -85.4(6) . . . . ? O9 Ti2 O29 C134 -73.4(7) . . . . ? O9 Ti2 O15 C33 -99.9(9) . . . . ? O9 Ti2 O29A C134 76(2) . . . . ? O9 C68 C145 C62 -0.3(8) . . . . ? O9 C68 C145 C156 178.9(5) . . . . ? O9 C68 C93 C176 0.3(10) . . . . ? O9 C68 C93 C99 -179.9(6) . . . . ? O19 Ti5 O6 Ti6 100.13(16) . . . . ? O19 Ti5 O6 Ti7 -48.2(4) . . . . ? O19 Ti5 O24 C18 28.7(4) . . . . ? O19 C46 C90 C120 -179.6(5) . . . . ? O19 C46 C90 C87 -2.2(7) . . . . ? O19 C46 C79 C130 9.8(8) . . . . ? O19 C46 C79 C136 -180.0(5) . . . . ? O5 Ti1 O32 Ti2 -25.9(4) . . . . ? O5 Ti1 O32 Ti3 -170.0(3) . . . . ? O5 Ti1 O21 C28 110.6(5) . . . . ? O5 Ti1 O23 C15 -1.9(6) . . . . ? O21 Ti1 O32 Ti2 -168.59(16) . . . . ? O21 Ti1 O32 Ti3 47.4(4) . . . . ? O21 Ti1 O23 C15 93.0(6) . . . . ? O21 C28 C84 C100 -179.7(5) . . . . ? O21 C28 C84 C170 -6.3(10) . . . . ? O11 Ti7 O3 C208 -150.9(10) . . . . ? O11 C30 C98 C34 2.9(7) . . . . ? O11 C30 C98 C146 -176.4(4) . . . . ? O11 C30 C37 C80 177.4(5) . . . . ? O11 C30 C37 C82 -2.4(7) . . . . ? O23 Ti1 O32 Ti2 93.31(17) . . . . ? O23 Ti1 O32 Ti3 -50.7(4) . . . . ? O23 Ti1 O21 C28 22.2(5) . . . . ? O23 C15 C185 C170 10.3(10) . . . . ? O23 C15 C185 C187 178.6(7) . . . . ? O3 Ti7 O11 C30 19.1(5) . . . . ? O25 Ti6 O38 C204 157.4(5) . . . . ? O13 Ti3 O33 C124 24.8(6) . . . . ? O27 Ti6 O25 C153 -40.4(15) . . . . ? O7 Ti3 O13 C39 32.1(19) . . . . ? O7 Ti3 O33 C124 28.3(11) . . . . ? O15 Ti2 O29A C134 164.3(19) . . . . ? O31 Ti2 O29 C134 24.4(8) . . . . ? O2 Ti8 O12 Ti6 122.7(3) . . . . ? O2 Ti8 O12 Ti7 -89.91(14) . . . . ? O2 Ti8 O34 C71 -2.8(9) . . . . ? O2 Ti8 O36 C50 -171.5(4) . . . . ? O33 Ti3 O13 C39 -149.0(19) . . . . ? O38 Ti6 O25 C153 144.4(15) . . . . ? O35 Ti7 O3 C208 30.6(10) . . . . ? C60 C14 C42 C36 -4.6(8) . . . . ? C60 C14 C42 C138 -179.9(6) . . . . ? C8 C10 C26 C60 103.1(5) . . . . ? C8 C10 C54 C85 -0.2(8) . . . . ? C8 C66 C122 C85 0.4(9) . . . . ? C8 C66 C87 C90 95.8(6) . . . . ? C10 C8 C66 C122 -0.2(7) . . . . ? C10 C8 C66 C87 178.5(5) . . . . ? C10 C54 C85 C122 0.4(9) . . . . ? C10 C54 C85 C178 179.1(6) . . . . ? C12 C28 C84 C100 -3.8(9) . . . . ? C12 C28 C84 C170 169.5(6) . . . . ? C12 C48 C78 C124 100.3(6) . . . . ? C12 C48 C78 C83 -83.8(6) . . . . ? C14 C60 C26 C10 102.0(5) . . . . ? C14 C60 C153 O25 -169.7(6) . . . . ? C14 C60 C153 C149 9.0(8) . . . . ? C14 C42 C138 C196 114.9(7) . . . . ? C14 C42 C138 C198 -128.6(7) . . . . ? C14 C42 C138 C200 -6.3(10) . . . . ? C16 C88 C126 C114 0.6(10) . . . . ? C16 C88 C126 C206 -178.1(7) . . . . ? C18 C20 C34 C98 -146.9(5) . . . . ? C18 C20 C41 C154 -0.2(9) . . . . ? C18 C92 C130 C79 98.4(6) . . . . ? C18 C92 C150 C154 -1.8(9) . . . . ? C20 C18 C92 C130 169.8(5) . . . . ? C20 C18 C92 C150 -2.5(8) . . . . ? C20 C34 C98 C30 100.6(5) . . . . ? C20 C34 C98 C146 -80.1(6) . . . . ? C22 C52 C82 C37 97.2(6) . . . . ? C22 C52 C132 C172 -0.6(9) . . . . ? C22 C128 C142 C96 94.7(7) . . . . ? C22 C128 C160 C172 3.3(10) . . . . ? C24 C38 C35 C77 101.6(5) . . . . ? C24 C38 C35 C45 -77.8(6) . . . . ? C26 C60 C14 C42 175.7(5) . . . . ? C26 C60 C153 O25 11.9(8) . . . . ? C26 C60 C153 C149 -169.4(5) . . . . ? C26 C10 C54 C85 -179.5(5) . . . . ? C28 C12 C48 C78 -140.8(5) . . . . ? C28 C12 C73 C58 -1.1(8) . . . . ? C28 C84 C100 C58 2.3(10) . . . . ? C28 C84 C170 C185 94.9(8) . . . . ? C30 C98 C146 C106 -0.9(8) . . . . ? C32 C40 C86 C144 173.0(5) . . . . ? C32 C40 C86 C155 -2.7(8) . . . . ? C32 C70 C104 C155 -1.4(8) . . . . ? C32 C70 C104 C183 -179.8(5) . . . . ? C34 C20 C41 C154 176.4(6) . . . . ? C34 C98 C146 C106 179.7(5) . . . . ? C36 C42 C138 C196 -60.3(7) . . . . ? C36 C42 C138 C198 56.2(8) . . . . ? C36 C42 C138 C200 178.5(7) . . . . ? C36 C149 C153 O25 171.1(6) . . . . ? C36 C149 C153 C60 -7.6(8) . . . . ? C36 C149 C161 C177 -93.6(6) . . . . ? C38 C24 C124 O33 -4.1(8) . . . . ? C38 C24 C124 C78 -176.9(5) . . . . ? C38 C24 C43 C140 178.0(5) . . . . ? C38 C35 C77 O30 -3.3(7) . . . . ? C38 C35 C77 C118 177.2(5) . . . . ? C38 C35 C45 C184 -179.7(6) . . . . ? C40 C32 C70 C104 -1.0(8) . . . . ? C40 C32 C94 C64 -57.0(7) . . . . ? C40 C86 C144 C118 -89.4(6) . . . . ? C40 C86 C155 C104 0.1(8) . . . . ? C42 C36 C149 C153 -0.2(8) . . . . ? C42 C36 C149 C161 -177.0(5) . . . . ? C44 C102 C116 C76 5.4(9) . . . . ? C44 C102 C116 C194 -177.2(6) . . . . ? C44 C134 O29A Ti2 126.4(16) . . . . ? C46 C90 C120 C148 0.4(9) . . . . ? C46 C90 C87 C66 -89.0(6) . . . . ? C48 C12 C28 O21 3.9(8) . . . . ? C48 C12 C28 C84 -172.1(5) . . . . ? C48 C12 C73 C58 174.2(5) . . . . ? C48 C78 C124 O33 3.8(8) . . . . ? C48 C78 C124 C24 176.4(5) . . . . ? C48 C78 C83 C140 -176.8(6) . . . . ? C50 C152 C157 C72 98.2(8) . . . . ? C50 C152 C203 C53 1.2(15) . . . . ? C52 C22 C128 C142 179.3(5) . . . . ? C52 C22 C128 C160 -2.1(9) . . . . ? C52 C82 C37 C30 -91.5(6) . . . . ? C52 C82 C37 C80 88.7(6) . . . . ? C52 C132 C172 C160 1.7(11) . . . . ? C52 C132 C172 C159 -173.4(7) . . . . ? C54 C10 C26 C60 -77.6(6) . . . . ? C56 C191 C197 C156 0.1(18) . . . . ? C56 C191 C197 C99 -172.4(14) . . . . ? C62 C74 C76 C116 178.0(5) . . . . ? C62 C74 C134 O29 -10.3(9) . . . . ? C62 C74 C134 C44 -173.9(5) . . . . ? C62 C74 C134 O29A 31.5(13) . . . . ? C64 C114 C126 C88 0.7(11) . . . . ? C64 C114 C126 C206 179.3(7) . . . . ? C66 C8 C10 C26 179.4(4) . . . . ? C66 C8 C10 C54 0.1(7) . . . . ? C66 C122 C85 C54 -0.5(9) . . . . ? C66 C122 C85 C178 -179.2(6) . . . . ? C68 C93 C99 C197 1.7(13) . . . . ? C70 C32 C40 O28 179.0(4) . . . . ? C70 C32 C40 C86 3.1(8) . . . . ? C70 C32 C94 C64 133.4(5) . . . . ? C70 C104 C155 C86 1.8(8) . . . . ? C70 C104 C183 C27 -68.0(8) . . . . ? C70 C104 C183 C113 177.6(6) . . . . ? C70 C104 C183 C51 52.4(8) . . . . ? C72 C181 C47 C158 -2.1(11) . . . . ? C72 C181 C47 C7 174.9(8) . . . . ? C74 C62 C145 C68 100.9(6) . . . . ? C74 C62 C145 C156 -78.2(7) . . . . ? C74 C76 C116 C102 -5.3(9) . . . . ? C74 C76 C116 C194 177.2(6) . . . . ? C74 C134 O29A Ti2 -78(2) . . . . ? C76 C74 C134 O29 166.4(7) . . . . ? C76 C74 C134 C44 2.8(8) . . . . ? C76 C74 C134 O29A -151.8(12) . . . . ? C76 C116 C194 C190 178.7(7) . . . . ? C76 C116 C194 C31 49.6(10) . . . . ? C76 C116 C194 C103 -66.6(9) . . . . ? C80 C106 C146 C98 0.5(9) . . . . ? C80 C106 C49 C162 116.6(8) . . . . ? C80 C106 C49 C164 50.1(15) . . . . ? C80 C106 C49 C215 -126.5(13) . . . . ? C80 C106 C49 C81 -176.1(14) . . . . ? C80 C106 C49 C163 10.6(13) . . . . ? C80 C106 C49 C165 -65.3(10) . . . . ? C82 C52 C132 C172 178.9(6) . . . . ? C84 C170 C185 C15 -58.3(9) . . . . ? C84 C170 C185 C187 133.3(7) . . . . ? C88 C16 C69 O10 -176.7(5) . . . . ? C88 C16 C69 C64 5.1(8) . . . . ? C88 C16 C151 C44 42.2(7) . . . . ? C88 C126 C206 C121 111.2(9) . . . . ? C88 C126 C206 C61 58.4(17) . . . . ? C88 C126 C206 C123 -150.4(9) . . . . ? C88 C126 C206 C167 3.2(15) . . . . ? C88 C126 C206 C21 -59.7(12) . . . . ? C90 C46 C79 C130 -165.7(5) . . . . ? C90 C46 C79 C136 4.5(8) . . . . ? C90 C120 C148 C136 2.4(9) . . . . ? C90 C120 C148 C166 179.3(6) . . . . ? C92 C18 C20 C34 -173.1(5) . . . . ? C92 C18 C20 C41 3.5(8) . . . . ? C92 C130 C79 C46 -56.3(7) . . . . ? C92 C130 C79 C136 133.9(5) . . . . ? C92 C150 C154 C41 4.9(10) . . . . ? C92 C150 C154 C23 -176.4(6) . . . . ? C94 C32 C40 O28 9.1(7) . . . . ? C94 C32 C40 C86 -166.9(5) . . . . ? C94 C32 C70 C104 169.2(5) . . . . ? C94 C64 C114 C126 -171.6(6) . . . . ? C94 C64 C69 O10 -9.7(8) . . . . ? C94 C64 C69 C16 168.5(5) . . . . ? C96 C158 C47 C7 -174.3(8) . . . . ? C96 C158 C47 C181 2.8(11) . . . . ? C98 C30 C37 C80 0.7(8) . . . . ? C98 C30 C37 C82 -179.1(5) . . . . ? C100 C58 C110 C112 -179.9(6) . . . . ? C100 C58 C110 C97 57.5(8) . . . . ? C100 C58 C110 C195 -59.7(7) . . . . ? C100 C58 C73 C12 -0.4(9) . . . . ? C100 C84 C170 C185 -92.0(8) . . . . ? C102 C44 C134 O29 -165.9(7) . . . . ? C102 C44 C134 C74 -2.8(8) . . . . ? C102 C44 C134 O29A 152.2(11) . . . . ? C102 C44 C151 C16 -89.5(6) . . . . ? C102 C116 C194 C190 1.4(11) . . . . ? C102 C116 C194 C31 -127.8(8) . . . . ? C102 C116 C194 C103 116.0(8) . . . . ? C106 C80 C37 C30 -1.1(8) . . . . ? C106 C80 C37 C82 178.6(5) . . . . ? C110 C58 C100 C84 177.4(6) . . . . ? C110 C58 C73 C12 -177.9(5) . . . . ? C114 C64 C94 C32 -89.1(6) . . . . ? C114 C64 C69 O10 177.9(5) . . . . ? C114 C64 C69 C16 -3.9(8) . . . . ? C114 C126 C206 C121 -67.4(10) . . . . ? C114 C126 C206 C61 -120.2(15) . . . . ? C114 C126 C206 C123 31.0(13) . . . . ? C114 C126 C206 C167 -175.4(11) . . . . ? C114 C126 C206 C21 121.8(11) . . . . ? C118 C168 C184 C45 -2.1(11) . . . . ? C118 C168 C184 C199 172.4(7) . . . . ? C120 C90 C87 C66 88.2(7) . . . . ? C120 C148 C166 C109 -60.0(9) . . . . ? C120 C148 C166 C111 -177.7(7) . . . . ? C120 C148 C166 C57 62.8(9) . . . . ? C122 C66 C87 C90 -85.5(7) . . . . ? C124 C24 C38 C35 -86.8(6) . . . . ? C124 C24 C43 C140 2.0(9) . . . . ? C124 C78 C83 C140 -0.8(9) . . . . ? C128 C22 C52 C82 -178.6(5) . . . . ? C128 C22 C52 C132 0.9(8) . . . . ? C128 C160 C172 C132 -3.0(11) . . . . ? C128 C160 C172 C159 171.9(8) . . . . ? C130 C92 C150 C154 -174.2(6) . . . . ? C132 C52 C82 C37 -82.3(6) . . . . ? C132 C172 C159 C2 -49.8(16) . . . . ? C132 C172 C159 C6 -174.5(10) . . . . ? C132 C172 C159 C4 84.5(12) . . . . ? C132 C172 C159 C1 -105.5(10) . . . . ? C132 C172 C159 C3 -5.4(17) . . . . ? C132 C172 C159 C5 163.5(14) . . . . ? C134 C44 C102 C116 -1.4(8) . . . . ? C134 C44 C151 C16 96.9(6) . . . . ? C134 C74 C76 C116 1.3(8) . . . . ? C136 C148 C166 C109 116.6(7) . . . . ? C136 C148 C166 C111 -1.0(10) . . . . ? C136 C148 C166 C57 -120.5(8) . . . . ? C142 C96 C158 C47 -175.7(6) . . . . ? C142 C96 C71 O34 -6.0(8) . . . . ? C142 C96 C71 C72 172.4(5) . . . . ? C142 C128 C160 C172 -178.1(6) . . . . ? C144 C86 C155 C104 -175.4(5) . . . . ? C144 C118 C168 C184 179.4(6) . . . . ? C144 C118 C77 O30 4.0(8) . . . . ? C144 C118 C77 C35 -176.6(5) . . . . ? C146 C106 C49 C162 -63.8(9) . . . . ? C146 C106 C49 C164 -130.3(14) . . . . ? C146 C106 C49 C215 53.1(15) . . . . ? C146 C106 C49 C81 3.5(16) . . . . ? C146 C106 C49 C163 -169.8(11) . . . . ? C146 C106 C49 C165 114.3(9) . . . . ? C148 C136 C79 C46 -1.4(9) . . . . ? C148 C136 C79 C130 169.0(6) . . . . ? C150 C92 C130 C79 -89.6(6) . . . . ? C150 C154 C41 C20 -3.8(10) . . . . ? C150 C154 C23 C188 62.4(8) . . . . ? C150 C154 C23 C192 -57.8(8) . . . . ? C150 C154 C23 C101 -178.9(7) . . . . ? C152 C50 C177 C174 3.6(10) . . . . ? C152 C50 C177 C161 -169.9(6) . . . . ? C156 C197 C99 C93 -2.2(15) . . . . ? C158 C96 C142 C128 89.8(7) . . . . ? C158 C96 C71 O34 178.7(5) . . . . ? C158 C96 C71 C72 -2.9(8) . . . . ? C160 C128 C142 C96 -83.9(7) . . . . ? C160 C172 C159 C2 135.4(13) . . . . ? C160 C172 C159 C6 10.7(14) . . . . ? C160 C172 C159 C4 -90.3(12) . . . . ? C160 C172 C159 C1 79.7(11) . . . . ? C160 C172 C159 C3 179.8(13) . . . . ? C160 C172 C159 C5 -11.3(18) . . . . ? C168 C118 C144 C86 -88.3(6) . . . . ? C168 C118 C77 O30 -176.5(5) . . . . ? C168 C118 C77 C35 3.0(8) . . . . ? C168 C184 C45 C35 1.8(10) . . . . ? C168 C184 C199 C105 4.7(13) . . . . ? C168 C184 C199 C59 -107.5(9) . . . . ? C168 C184 C199 C193 135.6(8) . . . . ? C170 C84 C100 C58 -171.3(6) . . . . ? C170 C185 C187 C147 166.1(9) . . . . ? C174 C53 C117 C63 -6.7(18) . . . . ? C174 C53 C117 C127 112.5(12) . . . . ? C174 C53 C117 C91 -129.1(12) . . . . ? C174 C53 C203 C152 -1.9(18) . . . . ? C176 C13 C15 O23 -4.9(11) . . . . ? C176 C13 C15 C185 170.3(7) . . . . ? C176 C13 C9 C147 -168.3(8) . . . . ? C176 C93 C99 C197 -178.5(9) . . . . ? C182 C178 C85 C54 4.1(10) . . . . ? C182 C178 C85 C122 -177.4(6) . . . . ? C186 C140 C83 C78 -179.9(7) . . . . ? C186 C140 C43 C24 179.3(7) . . . . ? C202 C178 C85 C54 124.8(7) . . . . ? C202 C178 C85 C122 -56.6(9) . . . . ? C13 C176 C93 C68 93.5(8) . . . . ? C13 C176 C93 C99 -86.2(8) . . . . ? C13 C15 C185 C170 -164.9(7) . . . . ? C13 C15 C185 C187 3.4(12) . . . . ? C13 C9 C147 C119 175.3(9) . . . . ? C13 C9 C147 C187 -7.6(15) . . . . ? C53 C174 C177 C50 -4.3(13) . . . . ? C53 C174 C177 C161 169.3(8) . . . . ? C115 C7 C47 C158 -149.2(9) . . . . ? C115 C7 C47 C181 33.8(13) . . . . ? C117 C53 C203 C152 173.8(11) . . . . ? C119 C147 C187 C185 -178.1(9) . . . . ? C15 C13 C9 C147 8.1(14) . . . . ? C15 C185 C187 C147 -2.7(14) . . . . ? C129 C119 C147 C9 64.3(12) . . . . ? C129 C119 C147 C187 -112.7(12) . . . . ? C33 Ti2 O29A C134 171.9(17) . . . . ? C137 C119 C147 C9 -177.2(11) . . . . ? C137 C119 C147 C187 5.7(15) . . . . ? C69 C16 C88 C126 -3.3(9) . . . . ? C69 C16 C151 C44 -144.7(5) . . . . ? C69 C64 C94 C32 98.6(6) . . . . ? C69 C64 C114 C126 1.0(9) . . . . ? C71 C72 C157 C152 -59.1(7) . . . . ? C71 C72 C181 C47 -0.9(10) . . . . ? C71 C96 C142 C128 -85.3(6) . . . . ? C71 C96 C158 C47 -0.4(10) . . . . ? C9 C13 C15 O23 178.7(7) . . . . ? C9 C13 C15 C185 -6.1(12) . . . . ? C9 C147 C187 C185 4.7(15) . . . . ? C145 C62 C74 C76 98.2(6) . . . . ? C145 C62 C74 C134 -85.2(6) . . . . ? C145 C68 C93 C176 -179.7(7) . . . . ? C145 C68 C93 C99 0.0(10) . . . . ? C145 C156 C197 C191 -171.6(9) . . . . ? C145 C156 C197 C99 1.0(13) . . . . ? C73 C12 C28 O21 179.2(5) . . . . ? C73 C12 C28 C84 3.2(9) . . . . ? C73 C12 C48 C78 44.1(7) . . . . ? C73 C58 C100 C84 -0.3(10) . . . . ? C73 C58 C110 C112 -2.4(9) . . . . ? C73 C58 C110 C97 -124.9(7) . . . . ? C73 C58 C110 C195 117.9(7) . . . . ? C37 C30 C98 C34 179.7(5) . . . . ? C37 C30 C98 C146 0.4(7) . . . . ? C37 C80 C106 C146 0.6(9) . . . . ? C37 C80 C106 C49 -179.8(6) . . . . ? C149 C36 C42 C14 6.1(8) . . . . ? C149 C36 C42 C138 -178.4(6) . . . . ? C149 C161 C177 C50 -143.9(5) . . . . ? C149 C161 C177 C174 42.7(8) . . . . ? C151 C16 C88 C126 169.9(6) . . . . ? C151 C16 C69 O10 9.9(7) . . . . ? C151 C16 C69 C64 -168.4(5) . . . . ? C151 C44 C102 C116 -175.2(5) . . . . ? C151 C44 C134 O29 8.0(9) . . . . ? C151 C44 C134 C74 171.1(5) . . . . ? C151 C44 C134 O29A -34.0(13) . . . . ? C153 C60 C14 C42 -2.7(8) . . . . ? C153 C60 C26 C10 -79.7(6) . . . . ? C153 C149 C161 C177 89.7(6) . . . . ? C77 C118 C144 C86 91.2(7) . . . . ? C77 C118 C168 C184 -0.2(10) . . . . ? C77 C35 C45 C184 0.8(9) . . . . ? C155 C86 C144 C118 86.1(6) . . . . ? C155 C104 C183 C27 113.6(7) . . . . ? C155 C104 C183 C113 -0.8(9) . . . . ? C155 C104 C183 C51 -125.9(7) . . . . ? C157 C72 C71 O34 12.0(8) . . . . ? C157 C72 C71 C96 -166.3(5) . . . . ? C157 C72 C181 C47 169.1(6) . . . . ? C157 C152 C203 C53 -167.8(10) . . . . ? C79 C46 C90 C120 -4.0(8) . . . . ? C79 C46 C90 C87 173.5(5) . . . . ? C79 C136 C148 C120 -2.0(9) . . . . ? C79 C136 C148 C166 -178.7(6) . . . . ? C161 C149 C153 O25 -12.1(9) . . . . ? C161 C149 C153 C60 169.3(5) . . . . ? C41 C20 C34 C98 36.5(7) . . . . ? C41 C154 C23 C188 -119.0(7) . . . . ? C41 C154 C23 C192 120.8(7) . . . . ? C41 C154 C23 C101 -0.3(10) . . . . ? C83 C78 C124 O33 -172.2(5) . . . . ? C83 C78 C124 C24 0.4(8) . . . . ? C83 C140 C186 C141 49.6(11) . . . . ? C83 C140 C186 C143 -169.9(10) . . . . ? C83 C140 C186 C75 -62.1(9) . . . . ? C83 C140 C43 C24 -2.3(10) . . . . ? C169 C119 C147 C9 -53.2(16) . . . . ? C169 C119 C147 C187 129.8(12) . . . . ? C43 C24 C38 C35 97.3(6) . . . . ? C43 C24 C124 O33 171.8(5) . . . . ? C43 C24 C124 C78 -1.0(8) . . . . ? C43 C140 C186 C141 -132.0(9) . . . . ? C43 C140 C186 C143 8.5(13) . . . . ? C43 C140 C186 C75 116.2(8) . . . . ? C43 C140 C83 C78 1.7(10) . . . . ? C171 C191 C197 C156 -142.1(16) . . . . ? C171 C191 C197 C99 45.4(18) . . . . ? C173 C191 C197 C156 157(2) . . . . ? C173 C191 C197 C99 -16(3) . . . . ? C175 C191 C197 C156 105.4(13) . . . . ? C175 C191 C197 C99 -67.1(14) . . . . ? C87 C66 C122 C85 -178.3(6) . . . . ? C87 C90 C120 C148 -177.0(5) . . . . ? C11 C191 C197 C156 -32.2(16) . . . . ? C11 C191 C197 C99 155.3(12) . . . . ? C177 C50 C152 C157 166.3(6) . . . . ? C177 C50 C152 C203 -2.1(11) . . . . ? C177 C174 C53 C117 -172.2(10) . . . . ? C177 C174 C53 C203 3.4(16) . . . . ? C89 C191 C197 C156 -104.8(15) . . . . ? C89 C191 C197 C99 82.7(15) . . . . ? C179 C7 C47 C158 102.7(10) . . . . ? C179 C7 C47 C181 -74.3(13) . . . . ? C45 C184 C199 C105 179.2(8) . . . . ? C45 C184 C199 C59 67.0(9) . . . . ? C45 C184 C199 C193 -49.8(11) . . . . ? C45 C35 C77 O30 176.2(5) . . . . ? C45 C35 C77 C118 -3.3(8) . . . . ? C181 C72 C71 O34 -178.1(5) . . . . ? C181 C72 C71 C96 3.5(8) . . . . ? C181 C72 C157 C152 131.3(6) . . . . ? C183 C104 C155 C86 -179.8(5) . . . . ? C23 C154 C41 C20 177.6(6) . . . . ? C93 C68 C145 C62 179.8(6) . . . . ? C93 C68 C145 C156 -1.1(9) . . . . ? C93 C176 C13 C15 -85.8(9) . . . . ? C93 C176 C13 C9 90.4(10) . . . . ? C189 C7 C47 C158 2.5(16) . . . . ? C189 C7 C47 C181 -174.4(11) . . . . ? C95 C7 C47 C158 -67.1(12) . . . . ? C95 C7 C47 C181 116.0(10) . . . . ? C191 C197 C99 C93 170.9(9) . . . . ? C49 C106 C146 C98 -179.1(6) . . . . ? C197 C156 C145 C62 179.7(7) . . . . ? C197 C156 C145 C68 0.6(11) . . . . ? C199 C184 C45 C35 -173.0(7) . . . . ? C203 C152 C157 C72 -93.6(9) . . . . ? C203 C53 C117 C63 177.8(12) . . . . ? C203 C53 C117 C127 -63.0(15) . . . . ? C203 C53 C117 C91 55.4(16) . . . . ? C205 C178 C85 C54 -116.5(7) . . . . ? C205 C178 C85 C122 62.1(8) . . . . ? O37 Ti2 O29A C134 -16.9(19) . . . . ? O29A Ti2 O15 C33 165.2(9) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.653 0.250 0.097 4060.7 404.4 ? 2 0.000 0.097 0.750 63.4 12.3 ? 3 -0.099 0.254 0.121 190.6 32.1 ? 4 0.099 0.254 0.379 190.6 30.5 ? 5 -0.485 0.750 -0.235 4060.7 404.4 ? 6 -0.099 0.746 0.621 190.6 32.0 ? 7 0.099 0.746 0.879 190.6 30.3 ? 8 0.000 0.903 0.250 63.4 12.4 ? 9 0.401 0.246 0.621 190.6 32.0 ? 10 0.401 0.754 0.121 190.6 32.1 ? 11 0.500 0.403 0.250 63.4 12.4 ? 12 0.500 0.597 0.750 63.4 12.3 ? 13 0.599 0.246 0.879 190.6 30.3 ? 14 0.599 0.754 0.379 190.6 30.5 ? _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 20210610_4_0m_a.res in C2/c 20210610_4_0m_a.res created by SHELXL-2018/3 at 16:47:43 on 12-Aug-2023 REM Old TITL 20210610_4_0m in C2/c REM SHELXT solution in C2/c: R1 0.323, Rweak 0.015, Alpha 0.050 REM 1.618 for 712 systematic absences, Orientation as input REM Formula found by SHELXT: C185 N19 O27 Ti8 CELL 1.34139 39.0491 32.3507 37.9914 90 115.329 90 ZERR 4 0.0014 0.0012 0.0014 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Ti DISP C 0.0148 0.007 57.7477 DISP H 0 0 0.6 DISP N 0.0253 0.0136 110.5121 DISP O 0.0412 0.025 193.9543 DISP Ti 0.361 1.4673 10201.4098 UNIT 1560 1896 8 284 64 ISOR 0.01 0.02 O29 C33 C191 C143 C159 C31 C167 C121 C123 C91 C63 C127 C179 = C171 C175 C11 C129 C137 C187 C147 C21 C81 C165 C215 C164 C89 C56 O25 O29 = O15 C61 C39 C173 C135 C1 C2 C3 C4 C5 C6 O29 O29A SADI C191 C175 C191 C56 SADI C175 C171 C56 C173 SADI C191 C11 C191 C89 SADI C191 C171 C191 C173 DFIX 1.45 0.01 C139 C33 DFIX 1.45 0.01 O7 C33 DFIX 2.8 0.01 Ti2 C33 DFIX 1.45 0.01 O15 C33 SIMU 0.01 0.02 2 Ti2 RIGU 0.001 0.001 Ti6 O27 C212 C213 C214 DFIX 1.5 C212 C213 C213 C214 RIGU 0.001 0.001 O37 C211 C210 C209 Ti2 ISOR 0.005 0.01 C209 C210 C211 C214 C213 C212 DFIX 1.5 C209 C210 C210 C211 SADI C159 C4 C159 C5 SADI C159 C6 C159 C1 SADI C159 C2 C159 C3 DFIX 1.45 0.01 C5 C159 SIMU 0.01 0.02 2 C1 C2 C3 C4 C5 C6 L.S. 40 PLAN 99 SIZE 0.5 0.4 0.3 TEMP -183.15 CONF MORE -1 BOND $H ABIN fmap 2 acta OMIT -2 6 10 OMIT -1 3 6 OMIT 1 9 2 OMIT -1 1 9 OMIT 0 2 3 OMIT -5 7 16 OMIT -1 1 5 OMIT 4 6 2 OMIT 1 1 16 OMIT 7 11 1 OMIT -9 13 5 OMIT -3 9 2 OMIT -11 11 9 OMIT 12 10 5 OMIT -4 4 1 OMIT 1 5 7 OMIT -10 12 12 OMIT -11 9 8 OMIT 18 4 1 OMIT 0 2 19 OMIT -2 0 8 OMIT 9 1 5 OMIT -2 6 8 OMIT -3 1 11 OMIT 11 15 4 OMIT -16 6 15 OMIT -3 3 1 OMIT -6 8 12 OMIT -1 11 8 OMIT -2 2 3 OMIT 5 3 3 OMIT -2 2 6 OMIT -3 3 4 OMIT 0 4 2 OMIT 2 8 10 REM REM REM WGHT 0.195300 92.020996 FVAR 0.06299 0.56428 0.56034 0.56884 0.57028 0.48850 0.53525 FVAR 0.61258 0.52234 0.60364 TI1 5 0.527890 0.461541 0.694468 11.00000 0.05677 0.06123 = 0.03486 0.00586 0.00306 -0.00500 TI2 5 0.608414 0.418037 0.731732 11.00000 0.09589 0.09849 = 0.03003 -0.00389 -0.00116 0.02980 TI3 5 0.566081 0.390482 0.646679 11.00000 0.05022 0.09814 = 0.04510 -0.01841 0.00407 -0.00281 TI4 5 0.640871 0.335858 0.688262 11.00000 0.04475 0.07333 = 0.03160 0.00116 0.00768 -0.00603 TI5 5 0.596094 0.175731 0.638556 11.00000 0.04677 0.07004 = 0.03058 -0.00490 0.00873 -0.00308 TI6 5 0.618203 0.126779 0.716487 11.00000 0.05901 0.09371 = 0.03092 -0.00404 0.00371 -0.02741 TI7 5 0.544988 0.088329 0.655464 11.00000 0.04024 0.07889 = 0.03828 -0.00406 0.00249 -0.00682 TI8 5 0.565244 0.046269 0.738106 11.00000 0.03862 0.06137 = 0.03830 -0.00523 0.00346 -0.00488 O1 4 0.526576 0.005416 0.744474 11.00000 0.03769 0.05301 = 0.04806 -0.00441 0.00447 0.00379 O4 4 0.632767 0.222407 0.636238 11.00000 0.05061 0.07172 = 0.03408 -0.00326 0.01475 -0.00254 O6 4 0.577219 0.136409 0.662147 11.00000 0.04570 0.07010 = 0.03671 -0.00528 0.00785 -0.00660 O8 4 0.513440 0.420967 0.729096 11.00000 0.05354 0.05100 = 0.03631 0.00189 0.00596 0.00081 O10 4 0.673790 0.317264 0.736303 11.00000 0.04116 0.07912 = 0.03417 0.00159 0.00645 -0.00470 O12 4 0.579179 0.090719 0.715538 11.00000 0.04146 0.07193 = 0.03742 -0.00436 0.00519 -0.00488 O14 4 0.530514 0.039599 0.677998 11.00000 0.04016 0.07367 = 0.03970 -0.01226 0.00235 -0.01206 O16 4 0.650688 0.287696 0.656208 11.00000 0.04933 0.08068 = 0.03344 0.00288 0.01302 -0.00495 O18 4 0.643686 0.159303 0.689726 11.00000 0.04513 0.07993 = 0.03470 -0.00266 0.00732 -0.00765 O20 4 0.603719 0.289528 0.689150 11.00000 0.04413 0.07611 = 0.03318 -0.00324 0.00932 -0.00714 O22 4 0.586878 0.223778 0.670149 11.00000 0.04488 0.07208 = 0.03650 -0.00704 0.01293 -0.00698 O24 4 0.554300 0.194995 0.596924 11.00000 0.05475 0.06957 = 0.03416 -0.00746 0.00964 -0.00333 O26 4 0.610729 0.373898 0.699025 11.00000 0.05644 0.07354 = 0.03370 0.00380 0.00547 0.00488 O28 4 0.676530 0.365803 0.681846 11.00000 0.05364 0.07599 = 0.03685 0.00099 0.01274 -0.00835 O30 4 0.600731 0.355612 0.632834 11.00000 0.05008 0.08437 = 0.02955 -0.00215 0.00486 -0.00227 O32 4 0.555584 0.419552 0.685391 11.00000 0.05175 0.07581 = 0.03744 0.00080 0.00887 -0.00806 O34 4 0.592026 0.002627 0.734359 11.00000 0.04197 0.06613 = 0.05629 -0.00856 0.00822 -0.00321 O36 4 0.594589 0.053179 0.790166 11.00000 0.04764 0.06584 = 0.04008 -0.00161 0.00242 -0.00533 O9 4 0.582334 0.467994 0.739859 11.00000 0.06360 0.07455 = 0.03902 -0.00041 0.00508 0.00184 O19 4 0.611082 0.145074 0.608859 11.00000 0.05559 0.07646 = 0.03930 -0.00520 0.01438 -0.00103 O5 4 0.512619 0.502614 0.728455 11.00000 0.05810 0.04973 = 0.04738 0.00542 0.00275 -0.00232 O21 4 0.479484 0.453304 0.657725 11.00000 0.06607 0.06179 = 0.04313 0.00955 -0.00439 -0.00439 O11 4 0.501849 0.117728 0.646374 11.00000 0.04002 0.09320 = 0.04674 -0.01050 0.00615 -0.00449 O23 4 0.535653 0.505391 0.670417 11.00000 0.09537 0.06350 = 0.04463 0.00761 0.00834 -0.01898 O3 4 0.528834 0.070052 0.607460 11.00000 0.08556 0.08641 = 0.05682 -0.01206 0.03130 -0.00487 O25 4 0.648081 0.140579 0.763637 11.00000 0.15534 0.11717 = 0.04965 -0.03054 0.04462 -0.07800 O13 4 0.543295 0.422380 0.602226 11.00000 0.16640 0.10792 = 0.11529 0.03378 0.09617 0.02642 O27 4 0.590169 0.176067 0.730228 11.00000 0.11806 0.10904 = 0.06556 -0.00155 0.03486 -0.00287 PART 2 O7 4 0.604038 0.443965 0.651806 10.50000 0.05124 0.08130 = 0.05117 0.00224 0.02941 -0.00486 PART 1 O29 4 0.615024 0.391721 0.773721 101.00000 0.05538 0.08437 = 0.03139 -0.00078 0.00948 -0.00213 PART 2 O15 4 0.635898 0.449860 0.721379 10.50000 0.09309 0.08061 = 0.12940 0.00366 0.07212 -0.02789 PART 1 O31 4 0.659024 0.439576 0.754945 10.50000 0.05837 0.09106 = 0.08965 -0.01110 0.02312 -0.00213 PART 0 O2 4 0.525699 0.086594 0.743780 11.00000 0.04858 0.05134 = 0.03556 -0.00199 0.00620 -0.00455 O33 4 0.527085 0.356087 0.629380 11.00000 0.05615 0.09750 = 0.09016 -0.03084 0.00555 -0.00600 O38 4 0.643950 0.080590 0.709753 11.00000 0.07960 0.09188 = 0.09140 0.00089 0.03128 -0.00148 O35 4 0.594493 0.052729 0.659669 11.00000 0.07438 0.10904 = 0.07302 -0.00519 0.02228 0.00301 N1 3 0.680698 0.287348 0.523706 11.00000 0.15836 0.17344 = 0.09377 0.01910 0.07145 0.02336 C108 1 0.500000 0.022354 0.750000 10.50000 0.04607 0.04830 = 0.03434 0.00000 -0.00270 0.00000 C39 1 0.539449 0.448458 0.571926 11.00000 0.13153 0.13489 = 0.14851 0.05582 0.06593 0.00361 AFIX 13 H39 2 0.564910 0.451325 0.571835 11.00000 -1.20000 AFIX 0 C60 1 0.687727 0.198144 0.792436 11.00000 0.04686 0.06037 = 0.04674 -0.00062 0.01586 0.00083 C8 1 0.682295 0.165778 0.701683 11.00000 0.03956 0.07641 = 0.03827 0.00366 0.00414 -0.00289 C10 1 0.701117 0.192788 0.732200 11.00000 0.04620 0.07213 = 0.03730 0.00353 0.00910 -0.00075 C12 1 0.446129 0.432325 0.592854 11.00000 0.04781 0.06163 = 0.04623 0.00541 -0.00074 0.00069 C14 1 0.712543 0.216666 0.826591 11.00000 0.04987 0.06694 = 0.04429 0.00599 -0.00075 -0.00975 AFIX 43 H14 2 0.727067 0.239603 0.825119 11.00000 -1.20000 AFIX 0 C16 1 0.710120 0.343566 0.799782 11.00000 0.04525 0.09449 = 0.03330 0.00782 0.00754 0.00474 C18 1 0.532510 0.178202 0.561440 11.00000 0.05472 0.07674 = 0.03513 -0.00676 0.00771 0.00429 C20 1 0.495657 0.165696 0.554142 11.00000 0.04703 0.08625 = 0.04097 -0.01418 0.00401 0.00607 C22 1 0.504131 0.008699 0.657973 11.00000 0.04736 0.08694 = 0.04199 -0.01351 0.00259 -0.02162 C24 1 0.506162 0.312174 0.572801 11.00000 0.05536 0.06138 = 0.04587 0.00319 0.00253 -0.00339 C26 1 0.681146 0.215276 0.752813 11.00000 0.04685 0.06754 = 0.03942 -0.00127 0.00753 -0.00464 AFIX 23 H26A 2 0.653586 0.214833 0.735865 11.00000 -1.20000 H26B 2 0.689372 0.244530 0.756112 11.00000 -1.20000 AFIX 0 C28 1 0.459507 0.463966 0.619409 11.00000 0.05323 0.06276 = 0.04433 0.00734 -0.00904 0.00055 C30 1 0.464874 0.116482 0.617519 11.00000 0.04404 0.09764 = 0.03891 -0.01242 0.00751 0.00396 C32 1 0.733270 0.337611 0.683288 11.00000 0.06141 0.08284 = 0.04237 -0.00495 0.02112 -0.01219 C34 1 0.479976 0.175851 0.583109 11.00000 0.04910 0.08919 = 0.03987 -0.00861 0.00305 0.00406 AFIX 23 H34A 2 0.501525 0.179389 0.608992 11.00000 -1.20000 H34B 2 0.466722 0.202762 0.575755 11.00000 -1.20000 AFIX 0 C36 1 0.693341 0.171216 0.864164 11.00000 0.06402 0.06842 = 0.04012 -0.00047 0.00811 -0.00728 AFIX 43 H36 2 0.694194 0.163241 0.888592 11.00000 -1.20000 AFIX 0 C38 1 0.546220 0.295822 0.586201 11.00000 0.06204 0.06223 = 0.03549 0.00116 0.00105 0.00237 AFIX 23 H38A 2 0.544908 0.266941 0.577097 11.00000 -1.20000 H38B 2 0.558570 0.295431 0.615026 11.00000 -1.20000 AFIX 0 C40 1 0.700502 0.361305 0.664350 11.00000 0.06054 0.07673 = 0.04521 -0.00656 0.02174 -0.01903 C42 1 0.717117 0.203068 0.863065 11.00000 0.05423 0.07045 = 0.04369 0.00307 -0.00008 -0.00761 C44 1 0.667705 0.365451 0.833612 11.00000 0.05314 0.08963 = 0.03915 0.00635 0.01581 -0.00243 C46 1 0.633525 0.147770 0.590044 11.00000 0.05819 0.07883 = 0.04904 -0.01596 0.02256 -0.00717 C48 1 0.451382 0.387407 0.606436 11.00000 0.04791 0.06045 = 0.05608 0.00711 0.00412 -0.00434 AFIX 23 H48A 2 0.471734 0.386585 0.633303 11.00000 -1.20000 H48B 2 0.427741 0.378303 0.607725 11.00000 -1.20000 AFIX 0 C50 1 0.630460 0.042331 0.815813 11.00000 0.05018 0.06462 = 0.04743 0.00333 -0.00537 -0.00866 C52 1 0.465795 0.017282 0.646163 11.00000 0.04534 0.09563 = 0.04336 -0.01080 0.00962 -0.01705 C54 1 0.739461 0.200063 0.744248 11.00000 0.04794 0.08565 = 0.04977 -0.00608 0.00847 -0.01278 AFIX 43 H54 2 0.751962 0.218748 0.765148 11.00000 -1.20000 AFIX 0 PART 2 C56 1 0.662013 0.575587 0.896803 -71.00000 0.11444 0.11351 = 0.06124 -0.03931 0.02922 -0.02869 AFIX 137 H56A 2 0.674694 0.597622 0.915591 -71.00000 -1.50000 H56B 2 0.678842 0.551575 0.902513 -71.00000 -1.50000 H56C 2 0.638642 0.567647 0.898702 -71.00000 -1.50000 AFIX 0 PART 0 C58 1 0.417584 0.483245 0.541640 11.00000 0.05867 0.08229 = 0.04340 0.00924 -0.00541 -0.00528 C62 1 0.592968 0.449112 0.817249 11.00000 0.05001 0.08174 = 0.04385 -0.00845 0.01063 -0.00965 AFIX 23 H62A 2 0.580687 0.454151 0.834880 11.00000 -1.20000 H62B 2 0.574247 0.435191 0.793653 11.00000 -1.20000 AFIX 0 C64 1 0.739841 0.332434 0.755423 11.00000 0.04740 0.09668 = 0.03781 0.00335 0.01350 0.00299 C66 1 0.701658 0.145437 0.682675 11.00000 0.05825 0.08329 = 0.04627 -0.00326 0.01503 -0.00250 C68 1 0.597925 0.498902 0.767590 11.00000 0.06052 0.07673 = 0.04178 -0.00433 -0.00107 -0.01573 C70 1 0.756736 0.333046 0.664554 11.00000 0.05987 0.09077 = 0.05453 -0.00482 0.02627 -0.01049 AFIX 43 H70 2 0.779398 0.317460 0.676941 11.00000 -1.20000 AFIX 0 C72 1 0.604355 -0.058647 0.771888 11.00000 0.04460 0.06267 = 0.08012 -0.00550 -0.00188 -0.00580 C74 1 0.626302 0.420634 0.837278 11.00000 0.04618 0.08497 = 0.04453 0.00359 0.01068 -0.00557 C76 1 0.643991 0.417374 0.877488 11.00000 0.04977 0.10349 = 0.04117 -0.01360 0.01042 -0.00130 AFIX 43 H76 2 0.635320 0.434135 0.892562 11.00000 -1.20000 AFIX 0 C78 1 0.460899 0.356296 0.582620 11.00000 0.05564 0.05940 = 0.05319 0.00388 0.00073 -0.00684 C80 1 0.402291 0.088013 0.592740 11.00000 0.04559 0.11743 = 0.04709 -0.01502 0.01159 -0.00491 AFIX 43 H80 2 0.385046 0.068352 0.594555 11.00000 -1.20000 AFIX 0 C82 1 0.452009 0.057986 0.653853 11.00000 0.04451 0.10416 = 0.04379 -0.01137 0.00550 -0.01173 AFIX 23 H82A 2 0.430601 0.052843 0.660697 11.00000 -1.20000 H82B 2 0.472624 0.070922 0.676735 11.00000 -1.20000 AFIX 0 C84 1 0.451441 0.506280 0.608985 11.00000 0.07704 0.06091 = 0.04704 0.00708 -0.01019 -0.00313 C86 1 0.690180 0.378224 0.627632 11.00000 0.07613 0.07151 = 0.04297 -0.00370 0.02158 -0.01825 C88 1 0.743802 0.359801 0.826495 11.00000 0.04595 0.13073 = 0.03430 -0.00705 0.00886 0.00157 AFIX 43 H88 2 0.745149 0.369529 0.850648 11.00000 -1.20000 AFIX 0 C90 1 0.670448 0.132093 0.609317 11.00000 0.06223 0.09278 = 0.04133 -0.01625 0.01522 -0.00030 C92 1 0.547078 0.173473 0.533732 11.00000 0.05686 0.09912 = 0.03311 -0.00323 0.00746 0.00019 C94 1 0.740036 0.312010 0.719094 11.00000 0.05272 0.09646 = 0.04197 0.00268 0.01899 0.00009 AFIX 23 H94A 2 0.764896 0.298234 0.727192 11.00000 -1.20000 H94B 2 0.720625 0.289923 0.710900 11.00000 -1.20000 AFIX 0 C96 1 0.576600 -0.061248 0.700471 11.00000 0.05640 0.07051 = 0.07697 -0.01956 0.02062 -0.00970 C98 1 0.453232 0.144956 0.586946 11.00000 0.04491 0.09215 = 0.04649 -0.01747 0.00907 0.00290 C100 1 0.430737 0.514495 0.569243 11.00000 0.07390 0.06333 = 0.05425 0.01146 -0.00608 0.00011 AFIX 43 H100 2 0.425517 0.542411 0.560892 11.00000 -1.20000 AFIX 0 C102 1 0.684188 0.363939 0.874319 11.00000 0.04041 0.11108 = 0.04102 -0.00064 0.00736 0.00510 AFIX 43 H102 2 0.703187 0.343806 0.887127 11.00000 -1.20000 AFIX 0 C104 1 0.748166 0.350687 0.627837 11.00000 0.07798 0.09364 = 0.05275 -0.00954 0.03422 -0.02209 C106 1 0.389166 0.116126 0.561708 11.00000 0.04506 0.12619 = 0.04848 -0.00815 0.00607 -0.00118 C110 1 0.393386 0.495372 0.498489 11.00000 0.06703 0.10031 = 0.04586 0.01816 -0.00054 0.00233 C114 1 0.772833 0.348320 0.783706 11.00000 0.04369 0.13227 = 0.04529 -0.00348 0.01447 -0.00531 AFIX 43 H114 2 0.794578 0.349679 0.778577 11.00000 -1.20000 AFIX 0 C116 1 0.674031 0.390378 0.896544 11.00000 0.04995 0.12212 = 0.04134 0.00011 0.00577 0.00772 C118 1 0.621266 0.370113 0.582452 11.00000 0.07843 0.06821 = 0.04048 0.00383 0.01614 -0.00379 C120 1 0.693499 0.135292 0.589626 11.00000 0.06034 0.10733 = 0.05187 -0.01400 0.01832 0.00500 AFIX 43 H120 2 0.718625 0.124838 0.601731 11.00000 -1.20000 AFIX 0 C122 1 0.740124 0.154021 0.696023 11.00000 0.05055 0.10486 = 0.06112 -0.00207 0.01957 0.00419 AFIX 43 H122 2 0.753534 0.140735 0.683424 11.00000 -1.20000 AFIX 0 C124 1 0.497575 0.342645 0.593630 11.00000 0.05527 0.07216 = 0.06618 -0.00831 0.00487 -0.01372 C126 1 0.775790 0.362544 0.819636 11.00000 0.04581 0.14979 = 0.04113 -0.00905 0.00847 -0.01635 C128 1 0.516357 -0.028889 0.649884 11.00000 0.05153 0.09134 = 0.05583 -0.02383 0.01379 -0.01642 C130 1 0.583970 0.192971 0.538754 11.00000 0.07315 0.09666 = 0.04070 -0.00509 0.01956 -0.00249 AFIX 23 H13A 2 0.588309 0.217086 0.556190 11.00000 -1.20000 H13B 2 0.580222 0.203922 0.513023 11.00000 -1.20000 AFIX 0 C132 1 0.439626 -0.013905 0.626035 11.00000 0.04933 0.11705 = 0.06180 -0.02585 0.00810 -0.02517 AFIX 43 H132 2 0.413402 -0.008711 0.617993 11.00000 -1.20000 AFIX 0 C134 1 0.639231 0.394740 0.815529 11.00000 0.07669 0.10017 = 0.04178 0.01045 0.02787 0.00927 C136 1 0.644895 0.169806 0.536119 11.00000 0.07245 0.10856 = 0.03608 -0.01407 0.01627 -0.00658 AFIX 43 H136 2 0.636142 0.182961 0.511445 11.00000 -1.20000 AFIX 0 C138 1 0.744508 0.223294 0.901359 11.00000 0.08582 0.09513 = 0.04203 0.00604 -0.00919 -0.03482 C140 1 0.439629 0.307918 0.527994 11.00000 0.06277 0.09001 = 0.05962 -0.00413 -0.01532 0.01206 C142 1 0.558623 -0.038750 0.662323 11.00000 0.06052 0.08147 = 0.07068 -0.02944 0.02036 -0.01446 AFIX 23 H14A 2 0.561078 -0.055808 0.641888 11.00000 -1.20000 H14B 2 0.572493 -0.012580 0.664368 11.00000 -1.20000 AFIX 0 C144 1 0.652411 0.399207 0.607041 11.00000 0.07676 0.07689 = 0.04711 0.00391 0.02101 -0.00523 AFIX 23 H14C 2 0.654676 0.421412 0.590229 11.00000 -1.20000 H14D 2 0.645458 0.412257 0.626651 11.00000 -1.20000 AFIX 0 C146 1 0.415107 0.143945 0.559836 11.00000 0.05039 0.11024 = 0.04373 -0.00742 0.00897 0.00917 AFIX 43 H146 2 0.406716 0.163411 0.539124 11.00000 -1.20000 AFIX 0 C148 1 0.680550 0.153777 0.551851 11.00000 0.06960 0.12251 = 0.04388 -0.01379 0.02440 0.00204 C150 1 0.523268 0.153853 0.498451 11.00000 0.06312 0.12709 = 0.03847 -0.01381 0.01197 -0.00034 AFIX 43 H150 2 0.532045 0.150918 0.478804 11.00000 -1.20000 AFIX 0 C152 1 0.640333 0.000897 0.822675 11.00000 0.05658 0.07373 = 0.07086 0.00493 -0.01790 -0.00788 C154 1 0.486742 0.138307 0.491060 11.00000 0.06319 0.11946 = 0.04425 -0.01639 0.00976 -0.00233 C156 1 0.619764 0.521154 0.833667 11.00000 0.10007 0.09819 = 0.04406 -0.01545 0.00211 -0.02388 AFIX 43 H156 2 0.623878 0.515569 0.859726 11.00000 -1.20000 AFIX 0 C158 1 0.577013 -0.104036 0.702864 11.00000 0.07518 0.07244 = 0.09584 -0.02020 0.01950 -0.00681 AFIX 43 H158 2 0.567034 -0.119524 0.679361 11.00000 -1.20000 AFIX 0 C160 1 0.489396 -0.059018 0.630578 11.00000 0.06608 0.09346 = 0.08147 -0.03360 0.01587 -0.02455 AFIX 43 H160 2 0.497636 -0.085324 0.626144 11.00000 -1.20000 AFIX 0 PART 1 C162 1 0.331134 0.161917 0.536532 51.00000 0.03659 0.16537 = 0.10230 0.00461 0.01630 0.02503 AFIX 137 H16A 2 0.344319 0.183851 0.529426 51.00000 -1.50000 H16B 2 0.335514 0.165367 0.563761 51.00000 -1.50000 H16C 2 0.303904 0.163515 0.519703 51.00000 -1.50000 AFIX 0 PART 2 C164 1 0.320491 0.115748 0.546040 -51.00000 0.04438 0.14093 = 0.07108 0.01231 0.01882 0.01890 AFIX 137 H16D 2 0.320213 0.142843 0.557451 -51.00000 -1.50000 H16E 2 0.326906 0.094386 0.566153 -51.00000 -1.50000 H16F 2 0.295424 0.109995 0.525064 -51.00000 -1.50000 AFIX 0 PART 0 C166 1 0.707211 0.156980 0.531658 11.00000 0.08656 0.15283 = 0.05971 -0.01139 0.03550 0.01812 C168 1 0.615149 0.363337 0.543780 11.00000 0.11374 0.08621 = 0.04513 0.00438 0.03336 -0.00923 AFIX 43 H168 2 0.630708 0.377566 0.534204 11.00000 -1.20000 AFIX 0 C170 1 0.460423 0.540570 0.638566 11.00000 0.12492 0.05528 = 0.05430 0.00904 -0.00940 0.00120 AFIX 23 H17A 2 0.439130 0.560425 0.627837 11.00000 -1.20000 H17B 2 0.459421 0.528156 0.661925 11.00000 -1.20000 AFIX 0 C172 1 0.450580 -0.051840 0.617491 11.00000 0.06786 0.12986 = 0.08704 -0.04231 0.01941 -0.04546 C174 1 0.691811 0.064444 0.860402 11.00000 0.07551 0.07296 = 0.09939 0.00056 -0.03135 -0.01371 AFIX 43 H174 2 0.709421 0.086106 0.872313 11.00000 -1.20000 AFIX 0 C176 1 0.602028 0.548320 0.715950 11.00000 0.12552 0.09728 = 0.05676 0.00143 0.01842 -0.04024 AFIX 23 H17C 2 0.623213 0.566446 0.717954 11.00000 -1.20000 H17D 2 0.603328 0.522852 0.702125 11.00000 -1.20000 AFIX 0 C178 1 0.802339 0.189179 0.739390 11.00000 0.04752 0.12312 = 0.09868 -0.01928 0.02597 -0.01120 C180 1 0.485778 0.031972 0.553479 11.00000 0.10326 0.09853 = 0.05895 -0.01876 0.01805 -0.00793 AFIX 137 H18A 2 0.471915 0.057874 0.543771 11.00000 -1.50000 H18B 2 0.475385 0.017483 0.569401 11.00000 -1.50000 H18C 2 0.483183 0.014486 0.531413 11.00000 -1.50000 AFIX 0 C182 1 0.819378 0.217365 0.774005 11.00000 0.05004 0.13361 = 0.12000 -0.01934 0.01538 -0.01858 AFIX 137 H18D 2 0.817435 0.204495 0.796432 11.00000 -1.50000 H18E 2 0.805721 0.243740 0.768061 11.00000 -1.50000 H18F 2 0.846099 0.222254 0.780113 11.00000 -1.50000 AFIX 0 C184 1 0.587272 0.336666 0.518612 11.00000 0.12536 0.09078 = 0.03680 0.00030 0.02442 -0.02101 C186 1 0.407367 0.288377 0.491517 11.00000 0.07034 0.13534 = 0.07543 -0.02901 -0.02688 0.01962 C188 1 0.483963 0.076340 0.450817 11.00000 0.07580 0.12298 = 0.05903 -0.01993 0.01416 -0.01310 AFIX 137 H18G 2 0.509005 0.084050 0.452827 11.00000 -1.50000 H18H 2 0.469856 0.061645 0.426254 11.00000 -1.50000 H18I 2 0.486921 0.058341 0.472683 11.00000 -1.50000 AFIX 0 C190 1 0.724062 0.359522 0.957808 11.00000 0.08008 0.19375 = 0.04030 0.00042 -0.00254 0.03425 AFIX 137 H19A 2 0.736258 0.362175 0.986234 11.00000 -1.50000 H19B 2 0.742791 0.364447 0.947468 11.00000 -1.50000 H19C 2 0.713611 0.331613 0.950693 11.00000 -1.50000 AFIX 0 C192 1 0.458365 0.144545 0.419074 11.00000 0.12029 0.12223 = 0.05538 -0.00574 0.00087 0.01329 AFIX 137 H19D 2 0.445568 0.169677 0.421575 11.00000 -1.50000 H19E 2 0.443272 0.131520 0.393842 11.00000 -1.50000 H19F 2 0.483433 0.151702 0.420828 11.00000 -1.50000 AFIX 0 C194 1 0.693181 0.390188 0.941260 11.00000 0.07830 0.16865 = 0.04153 -0.01871 0.00385 0.03735 C196 1 0.721770 0.242787 0.921667 11.00000 0.15913 0.12138 = 0.06633 -0.03472 0.03578 -0.06358 AFIX 137 H19G 2 0.707721 0.221157 0.927970 11.00000 -1.50000 H19H 2 0.703937 0.263123 0.904283 11.00000 -1.50000 H19I 2 0.739170 0.256498 0.945682 11.00000 -1.50000 AFIX 0 C198 1 0.769399 0.190258 0.928441 11.00000 0.11082 0.15010 = 0.06634 0.04250 -0.04310 -0.05425 AFIX 137 H19J 2 0.783786 0.202087 0.954397 11.00000 -1.50000 H19K 2 0.786993 0.179730 0.918349 11.00000 -1.50000 H19L 2 0.753539 0.167563 0.930117 11.00000 -1.50000 AFIX 0 C200 1 0.768626 0.256111 0.894958 11.00000 0.12187 0.14333 = 0.04929 0.01458 -0.01757 -0.07674 AFIX 137 H20A 2 0.752817 0.280014 0.882056 11.00000 -1.50000 H20B 2 0.780147 0.245008 0.878543 11.00000 -1.50000 H20C 2 0.788603 0.264661 0.920111 11.00000 -1.50000 AFIX 0 C202 1 0.823700 0.147722 0.749632 11.00000 0.05471 0.12448 = 0.16930 -0.00989 0.01880 0.00637 AFIX 137 H20D 2 0.850405 0.152349 0.755511 11.00000 -1.50000 H20E 2 0.812463 0.128758 0.727497 11.00000 -1.50000 H20F 2 0.821837 0.135659 0.772411 11.00000 -1.50000 AFIX 0 C204 1 0.627306 0.052502 0.684399 11.00000 0.07336 0.11269 = 0.07429 -0.02670 0.02022 -0.02858 C206 1 0.813171 0.379567 0.850574 11.00000 0.04999 0.27354 = 0.04759 -0.02538 0.00583 -0.04015 C208 1 0.526330 0.041146 0.577419 11.00000 0.08817 0.12149 = 0.06632 -0.03594 0.02660 -0.00443 AFIX 13 H208 2 0.538487 0.014860 0.590780 11.00000 -1.20000 AFIX 0 C13 1 0.565647 0.569778 0.692350 11.00000 0.13689 0.08607 = 0.05084 0.01022 -0.00337 -0.04025 C105 1 0.600768 0.356767 0.462267 11.00000 0.20324 0.11561 = 0.06123 0.00992 0.06918 -0.00254 AFIX 137 H10A 2 0.626639 0.345790 0.474239 11.00000 -1.50000 H10B 2 0.600921 0.385644 0.470127 11.00000 -1.50000 H10C 2 0.590918 0.355198 0.433855 11.00000 -1.50000 AFIX 0 C53 1 0.703575 0.024008 0.869003 11.00000 0.07865 0.08439 = 0.13608 0.00009 -0.04107 -0.00431 C107 1 0.652018 0.014591 0.686437 11.00000 0.08727 0.10314 = 0.11734 -0.01330 0.02968 0.01970 AFIX 137 H10D 2 0.657054 0.013948 0.663290 11.00000 -1.50000 H10E 2 0.638660 -0.010692 0.687485 11.00000 -1.50000 H10F 2 0.676048 0.016421 0.709834 11.00000 -1.50000 AFIX 0 C27 1 0.811851 0.368164 0.633657 11.00000 0.09796 0.15110 = 0.14984 -0.01056 0.08267 -0.02202 AFIX 137 H27A 2 0.825738 0.353572 0.658326 11.00000 -1.50000 H27B 2 0.805298 0.396002 0.638926 11.00000 -1.50000 H27C 2 0.827744 0.370141 0.619562 11.00000 -1.50000 AFIX 0 C109 1 0.742250 0.182988 0.557391 11.00000 0.08880 0.17517 = 0.09244 0.01292 0.05039 0.01230 AFIX 137 H10G 2 0.733972 0.209949 0.562650 11.00000 -1.50000 H10H 2 0.758407 0.186971 0.543794 11.00000 -1.50000 H10I 2 0.756576 0.168526 0.582038 11.00000 -1.50000 AFIX 0 C55 1 0.676088 0.280134 0.551229 11.00000 0.12263 0.12503 = 0.07422 0.00071 0.05175 0.00626 C111 1 0.688678 0.179178 0.492444 11.00000 0.15146 0.16008 = 0.09748 0.02613 0.08297 0.04588 AFIX 137 H11A 2 0.667140 0.162870 0.474478 11.00000 -1.50000 H11B 2 0.707221 0.182433 0.481599 11.00000 -1.50000 H11C 2 0.679790 0.206463 0.496113 11.00000 -1.50000 AFIX 0 C7 1 0.594498 -0.172742 0.739045 11.00000 0.15868 0.06668 = 0.13502 0.00846 0.01411 -0.02167 C113 1 0.759062 0.365051 0.567399 11.00000 0.16040 0.17958 = 0.09459 0.02113 0.08961 0.02752 AFIX 137 H11D 2 0.778764 0.365825 0.557898 11.00000 -1.50000 H11E 2 0.750873 0.393289 0.569216 11.00000 -1.50000 H11F 2 0.737393 0.349006 0.549300 11.00000 -1.50000 AFIX 0 C57 1 0.717222 0.114604 0.524899 11.00000 0.20350 0.13707 = 0.15945 0.02117 0.13734 0.05849 AFIX 137 H57A 2 0.735865 0.103014 0.549468 11.00000 -1.50000 H57B 2 0.728016 0.115383 0.505888 11.00000 -1.50000 H57C 2 0.694423 0.097314 0.514858 11.00000 -1.50000 AFIX 0 PART 1 C115 1 0.590018 -0.189367 0.771960 11.00000 0.18014 0.06502 = 0.28910 -0.01706 0.13531 -0.01952 AFIX 137 H11G 2 0.595157 -0.219134 0.773840 11.00000 -1.50000 H11H 2 0.564029 -0.184575 0.768643 11.00000 -1.50000 H11I 2 0.607816 -0.175715 0.795813 11.00000 -1.50000 AFIX 0 PART 0 C29 1 0.526448 0.487400 0.573782 11.00000 0.16124 0.10175 = 0.12304 0.05228 0.07111 0.03224 AFIX 137 H29A 2 0.502884 0.485396 0.576958 11.00000 -1.50000 H29B 2 0.521657 0.502381 0.549702 11.00000 -1.50000 H29C 2 0.545511 0.502252 0.596014 11.00000 -1.50000 AFIX 0 C117 1 0.742497 0.013571 0.900805 11.00000 0.08193 0.10250 = 0.15989 -0.01161 -0.03753 0.00078 C59 1 0.536883 0.353956 0.451147 11.00000 0.15642 0.15038 = 0.05192 0.02215 0.01412 0.02762 AFIX 137 H59A 2 0.532085 0.356598 0.423729 11.00000 -1.50000 H59B 2 0.536756 0.381430 0.461956 11.00000 -1.50000 H59C 2 0.517066 0.336870 0.453146 11.00000 -1.50000 AFIX 0 C119 1 0.519473 0.682289 0.676540 11.00000 0.23010 0.09704 = 0.09148 -0.00929 0.00933 -0.07272 C15 1 0.532564 0.547588 0.671071 11.00000 0.14792 0.06753 = 0.04189 0.00859 0.00392 -0.02400 PART 1 C121 1 0.841704 0.334104 0.863495 81.00000 0.05147 0.13089 = 0.10167 -0.00092 -0.00070 0.00528 AFIX 137 H12A 2 0.827247 0.311181 0.867335 81.00000 -1.50000 H12B 2 0.864474 0.339037 0.887659 81.00000 -1.50000 H12C 2 0.849079 0.327100 0.842595 81.00000 -1.50000 AFIX 0 PART 2 C61 1 0.826287 0.355383 0.886822 -81.00000 0.08428 0.17713 = 0.06659 0.00696 0.01501 -0.02006 AFIX 137 H61A 2 0.809050 0.359792 0.899113 -81.00000 -1.50000 H61B 2 0.851869 0.364294 0.904628 -81.00000 -1.50000 H61C 2 0.826675 0.325963 0.880854 -81.00000 -1.50000 AFIX 0 PART 0 C123 1 0.836839 0.399692 0.835082 11.00000 0.11919 0.19553 = 0.06661 -0.01781 0.01980 -0.07707 AFIX 137 H12D 2 0.845833 0.379216 0.821961 11.00000 -1.50000 H12E 2 0.858595 0.412500 0.856393 11.00000 -1.50000 H12F 2 0.822133 0.421002 0.816391 11.00000 -1.50000 AFIX 0 C31 1 0.666368 0.387239 0.957886 11.00000 0.07497 0.23529 = 0.04470 0.02252 0.00898 0.02515 AFIX 137 H31A 2 0.654132 0.360054 0.951955 11.00000 -1.50000 H31B 2 0.647129 0.408870 0.946847 11.00000 -1.50000 H31C 2 0.679580 0.390783 0.986182 11.00000 -1.50000 AFIX 0 C125 1 0.500000 0.069565 0.750000 10.50000 0.04479 0.05523 = 0.02597 0.00000 0.00167 0.00000 C63 1 0.767072 0.051305 0.917465 11.00000 0.09786 0.12780 = 0.19156 -0.04037 -0.05760 0.01165 AFIX 137 H63A 2 0.773743 0.063529 0.897625 11.00000 -1.50000 H63B 2 0.790234 0.043211 0.940094 11.00000 -1.50000 H63C 2 0.753147 0.071602 0.925460 11.00000 -1.50000 AFIX 0 C19 1 0.500000 0.438149 0.750000 10.50000 0.03629 0.05014 = 0.03383 0.00000 -0.00562 0.00000 C127 1 0.739405 -0.008023 0.935445 11.00000 0.14133 0.15217 = 0.13479 0.01142 -0.04325 0.01753 AFIX 137 H12G 2 0.730830 0.011912 0.949389 11.00000 -1.50000 H12H 2 0.764257 -0.018942 0.953146 11.00000 -1.50000 H12I 2 0.721159 -0.030782 0.925850 11.00000 -1.50000 AFIX 0 C129 1 0.538848 0.698038 0.653707 11.00000 0.29003 0.14716 = 0.11956 0.03322 0.09395 -0.03454 AFIX 137 H12J 2 0.532095 0.680997 0.630353 11.00000 -1.50000 H12K 2 0.566312 0.696960 0.669464 11.00000 -1.50000 H12L 2 0.531099 0.726691 0.646028 11.00000 -1.50000 AFIX 0 C65 1 0.605264 0.256246 0.672752 11.00000 0.03792 0.07351 = 0.02787 -0.00035 0.00288 -0.00155 C131 1 0.631991 0.255155 0.653144 11.00000 0.04307 0.07215 = 0.02864 0.00630 0.00733 -0.00366 PART 2 C33 1 0.631880 0.460328 0.684319 10.50000 0.10896 0.06418 = 0.03413 0.00421 0.00126 0.02251 PART 1 O133 4 0.718040 0.447816 0.752071 10.50000 0.09264 0.18032 = 0.22039 -0.00841 0.04212 -0.01949 PART 0 C67 1 0.500000 0.485704 0.750000 10.50000 0.04798 0.05096 = 0.04083 0.00000 -0.01077 0.00000 PART 1 C135 1 0.690961 0.466411 0.760806 10.50000 0.08380 0.10675 = 0.11711 -0.00474 0.05233 -0.01283 C17 1 0.705242 0.475861 0.805385 10.50000 0.05585 0.12874 = 0.09069 -0.02339 0.01307 -0.02894 AFIX 137 H17E 2 0.710997 0.449842 0.819996 10.50000 -1.50000 H17F 2 0.685488 0.490725 0.809674 10.50000 -1.50000 H17G 2 0.728157 0.492915 0.814313 10.50000 -1.50000 AFIX 0 PART 0 C137 1 0.480572 0.696996 0.659497 11.00000 0.26735 0.08400 = 0.10666 0.00435 -0.01488 0.00036 AFIX 137 H13C 2 0.480381 0.727242 0.658000 11.00000 -1.50000 H13D 2 0.468020 0.688189 0.675730 11.00000 -1.50000 H13E 2 0.467080 0.685474 0.633265 11.00000 -1.50000 AFIX 0 C69 1 0.708205 0.331408 0.763480 11.00000 0.04039 0.08440 = 0.03381 0.00552 0.00807 -0.00240 PART 2 C139 1 0.662311 0.481760 0.679606 10.50000 0.09472 0.14554 = 0.08128 -0.01055 0.04862 -0.05631 AFIX 137 H13F 2 0.675752 0.462319 0.670173 10.50000 -1.50000 H13G 2 0.680003 0.493185 0.704723 10.50000 -1.50000 H13H 2 0.651722 0.504247 0.660738 10.50000 -1.50000 AFIX 0 PART 0 C35 1 0.570742 0.320609 0.571885 11.00000 0.06493 0.07320 = 0.03145 0.00777 0.00329 0.00195 C141 1 0.383420 0.322074 0.465326 11.00000 0.14083 0.14856 = 0.07977 0.01503 -0.05625 0.00950 AFIX 137 H14E 2 0.378446 0.343235 0.481009 11.00000 -1.50000 H14F 2 0.359355 0.310397 0.446578 11.00000 -1.50000 H14G 2 0.396836 0.334571 0.451306 11.00000 -1.50000 AFIX 0 C71 1 0.591451 -0.039517 0.736067 11.00000 0.04081 0.06377 = 0.07338 -0.00874 0.00543 -0.00102 C143 1 0.418800 0.252151 0.476034 11.00000 0.12828 0.18211 = 0.13194 -0.08173 -0.05981 0.02768 AFIX 137 H14H 2 0.438944 0.259957 0.468431 11.00000 -1.50000 H14I 2 0.396972 0.241640 0.453242 11.00000 -1.50000 H14J 2 0.428135 0.230608 0.496066 11.00000 -1.50000 AFIX 0 C9 1 0.562138 0.612631 0.692018 11.00000 0.17412 0.08374 = 0.07508 0.00977 -0.03217 -0.03835 AFIX 43 H9 2 0.584382 0.629074 0.703269 11.00000 -1.20000 AFIX 0 C145 1 0.603458 0.490374 0.805569 11.00000 0.05575 0.08130 = 0.04133 -0.00729 0.00031 -0.00999 C73 1 0.425348 0.442925 0.553813 11.00000 0.04897 0.06343 = 0.04484 0.00408 -0.00615 -0.00036 AFIX 43 H73 2 0.416237 0.421485 0.534963 11.00000 -1.20000 AFIX 0 C147 1 0.525065 0.633099 0.674787 11.00000 0.16551 0.08495 = 0.09497 0.00414 0.00621 -0.03206 C37 1 0.439404 0.087751 0.620870 11.00000 0.04393 0.09955 = 0.04203 -0.01326 0.00812 -0.00438 C75 1 0.380289 0.266529 0.505750 11.00000 0.13021 0.11428 = 0.12309 0.00053 -0.04252 -0.03390 AFIX 137 H75A 2 0.394708 0.246994 0.526555 11.00000 -1.50000 H75B 2 0.360724 0.251572 0.484000 11.00000 -1.50000 H75C 2 0.368301 0.287197 0.515698 11.00000 -1.50000 AFIX 0 C149 1 0.668610 0.150917 0.830875 11.00000 0.06620 0.06497 = 0.03986 -0.00710 0.01391 -0.01224 C151 1 0.676986 0.334139 0.809532 11.00000 0.04471 0.09770 = 0.03307 0.00580 0.00968 0.00225 AFIX 23 H15A 2 0.654127 0.330347 0.784729 11.00000 -1.20000 H15B 2 0.682127 0.307390 0.823515 11.00000 -1.20000 AFIX 0 C153 1 0.667854 0.163250 0.795574 11.00000 0.07926 0.07314 = 0.04800 -0.01689 0.02505 -0.02023 C77 1 0.597669 0.348680 0.595473 11.00000 0.06632 0.07433 = 0.02924 -0.00018 0.00884 0.00498 C155 1 0.714369 0.372598 0.609991 11.00000 0.07566 0.08449 = 0.04744 -0.00428 0.02499 -0.02046 AFIX 43 H155 2 0.707690 0.384064 0.584885 11.00000 -1.20000 AFIX 0 C157 1 0.612032 -0.034243 0.809028 11.00000 0.05900 0.06668 = 0.07188 0.00332 -0.01070 -0.00710 AFIX 23 H15C 2 0.587420 -0.022824 0.806057 11.00000 -1.20000 H15D 2 0.619977 -0.054517 0.830593 11.00000 -1.20000 AFIX 0 C159 1 0.419871 -0.082737 0.591389 11.00000 0.08995 0.14099 = 0.14904 -0.05481 0.01736 -0.03739 C79 1 0.620338 0.167962 0.554364 11.00000 0.06547 0.10113 = 0.03332 -0.01565 0.01463 -0.00886 PART 1 C215 1 0.345183 0.113202 0.493293 41.00000 0.06796 0.16153 = 0.05201 -0.00074 -0.00426 -0.00958 AFIX 137 H21A 2 0.318498 0.113908 0.474456 41.00000 -1.50000 H21B 2 0.356699 0.087280 0.490375 41.00000 -1.50000 H21C 2 0.358606 0.136608 0.488582 41.00000 -1.50000 AFIX 0 PART 0 C161 1 0.641691 0.118111 0.831750 11.00000 0.07244 0.07727 = 0.04100 -0.00671 0.01624 -0.02056 AFIX 23 H16G 2 0.617897 0.120465 0.807635 11.00000 -1.20000 H16H 2 0.635482 0.123906 0.853947 11.00000 -1.20000 AFIX 0 PART 2 C81 1 0.340018 0.147032 0.498090 -41.00000 0.05258 0.15009 = 0.06287 0.00534 -0.00494 0.00388 AFIX 137 H81A 2 0.357318 0.141797 0.486019 -41.00000 -1.50000 H81B 2 0.344065 0.175108 0.508795 -41.00000 -1.50000 H81C 2 0.313781 0.144184 0.478466 -41.00000 -1.50000 AFIX 0 PART 1 C163 1 0.323311 0.088415 0.542600 61.00000 0.03516 0.11981 = 0.05400 0.01992 -0.01343 -0.01247 AFIX 137 H16I 2 0.298144 0.085910 0.520847 61.00000 -1.50000 H16J 2 0.320922 0.100460 0.565114 61.00000 -1.50000 H16K 2 0.334945 0.060989 0.549485 61.00000 -1.50000 AFIX 0 PART 0 C41 1 0.473832 0.145804 0.518595 11.00000 0.04878 0.11197 = 0.04553 -0.01601 0.00204 -0.00517 AFIX 43 H41 2 0.448900 0.137182 0.513537 11.00000 -1.20000 AFIX 0 PART 2 C165 1 0.343863 0.068267 0.508027 -61.00000 0.07318 0.14729 = 0.08977 -0.04232 -0.00473 -0.01230 AFIX 137 H16L 2 0.317565 0.063880 0.489079 -61.00000 -1.50000 H16M 2 0.351478 0.046162 0.527532 -61.00000 -1.50000 H16N 2 0.360409 0.068008 0.494588 -61.00000 -1.50000 AFIX 0 PART 1 C167 1 0.812821 0.389845 0.886429 21.00000 0.07254 0.14118 = 0.05055 -0.03324 0.00506 -0.02466 AFIX 137 H16O 2 0.792242 0.409443 0.882000 21.00000 -1.50000 H16P 2 0.837088 0.402476 0.903539 21.00000 -1.50000 H16Q 2 0.808891 0.364770 0.898707 21.00000 -1.50000 AFIX 0 PART 0 C83 1 0.432180 0.338058 0.549512 11.00000 0.05621 0.07806 = 0.05494 0.00335 -0.00999 0.00168 AFIX 43 H83 2 0.406741 0.346802 0.541681 11.00000 -1.20000 AFIX 0 PART 2 C21 1 0.802608 0.431085 0.859874 -21.00000 0.08830 0.16820 = 0.13203 -0.07103 0.04206 -0.05860 AFIX 137 H21D 2 0.799611 0.448904 0.837883 -21.00000 -1.50000 H21E 2 0.823366 0.441515 0.883652 -21.00000 -1.50000 H21F 2 0.779059 0.431070 0.863185 -21.00000 -1.50000 AFIX 0 PART 0 C85 1 0.760393 0.181056 0.726917 11.00000 0.04948 0.10075 = 0.06512 -0.00886 0.01849 -0.00783 C169 1 0.540354 0.695419 0.720585 11.00000 0.35903 0.12498 = 0.11681 -0.01940 0.01117 -0.07658 AFIX 3 H16R 2 0.564854 0.708639 0.726805 11.00000 -1.50000 H16S 2 0.544364 0.669559 0.735245 11.00000 -1.50000 H16T 2 0.524474 0.713999 0.727705 11.00000 -1.50000 AFIX 0 C43 1 0.476964 0.294594 0.540444 11.00000 0.06820 0.07884 = 0.04407 -0.00635 -0.01046 0.00698 AFIX 43 H43 2 0.482547 0.273167 0.526606 11.00000 -1.20000 AFIX 0 PART 1 C171 1 0.639385 0.632520 0.842562 71.00000 0.20123 0.12455 = 0.14247 -0.06718 0.06651 -0.00890 AFIX 137 H17H 2 0.656458 0.645723 0.833116 71.00000 -1.50000 H17I 2 0.639120 0.648532 0.864341 71.00000 -1.50000 H17J 2 0.613731 0.631441 0.821456 71.00000 -1.50000 AFIX 0 PART 2 C173 1 0.673656 0.621754 0.851669 -71.00000 0.15011 0.12725 = 0.10133 -0.02134 0.03837 -0.07485 AFIX 137 H17K 2 0.672806 0.620852 0.825524 -71.00000 -1.50000 H17L 2 0.699896 0.618433 0.871152 -71.00000 -1.50000 H17M 2 0.663815 0.648389 0.855552 -71.00000 -1.50000 AFIX 0 PART 1 C175 1 0.695519 0.592287 0.860026 71.00000 0.08588 0.13198 = 0.13957 -0.03337 0.03117 -0.03856 AFIX 137 H17N 2 0.695687 0.586532 0.834775 71.00000 -1.50000 H17O 2 0.710593 0.571341 0.878950 71.00000 -1.50000 H17P 2 0.706399 0.619695 0.869115 71.00000 -1.50000 AFIX 0 PART 0 C87 1 0.683759 0.114710 0.649800 11.00000 0.06249 0.08360 = 0.05214 -0.01207 0.01930 0.00367 AFIX 23 H87A 2 0.702395 0.092560 0.653145 11.00000 -1.20000 H87B 2 0.661833 0.101805 0.652131 11.00000 -1.20000 AFIX 0 PART 1 C11 1 0.640906 0.587146 0.894818 71.00000 0.11207 0.12307 = 0.08348 -0.05323 0.01968 -0.03101 AFIX 137 H11J 2 0.649354 0.612078 0.910906 71.00000 -1.50000 H11K 2 0.653485 0.562888 0.910455 71.00000 -1.50000 H11L 2 0.613403 0.584236 0.885259 71.00000 -1.50000 AFIX 0 PART 0 C177 1 0.655544 0.074145 0.835235 11.00000 0.06489 0.06666 = 0.05035 0.00399 -0.00369 -0.01203 PART 2 C89 1 0.613105 0.624440 0.846805 -71.00000 0.22391 0.15581 = 0.13768 -0.08376 0.06844 -0.08033 AFIX 137 H89A 2 0.622364 0.650949 0.859925 -71.00000 -1.50000 H89B 2 0.596465 0.611578 0.856995 -71.00000 -1.50000 H89C 2 0.598934 0.629069 0.818744 -71.00000 -1.50000 AFIX 0 PART 0 C179 1 0.637521 -0.183774 0.751155 11.00000 0.26518 0.13039 = 0.25465 0.02517 0.14141 0.08331 AFIX 137 H17Q 2 0.651439 -0.182887 0.779583 11.00000 -1.50000 H17R 2 0.648473 -0.163697 0.739552 11.00000 -1.50000 H17S 2 0.639316 -0.211576 0.741837 11.00000 -1.50000 AFIX 0 C45 1 0.565921 0.315339 0.533348 11.00000 0.10644 0.07721 = 0.03278 -0.00079 0.00976 -0.01387 AFIX 43 H45 2 0.547309 0.296431 0.516975 11.00000 -1.20000 AFIX 0 C181 1 0.604359 -0.101765 0.772371 11.00000 0.06577 0.07033 = 0.09722 -0.00140 -0.00917 -0.00288 AFIX 43 H181 2 0.613467 -0.115644 0.796723 11.00000 -1.20000 AFIX 0 C91 1 0.760643 -0.014737 0.884429 11.00000 0.06705 0.14439 = 0.23223 -0.09672 0.00780 -0.00006 AFIX 137 H91A 2 0.746863 -0.041035 0.878189 11.00000 -1.50000 H91B 2 0.786868 -0.019534 0.903385 11.00000 -1.50000 H91C 2 0.760455 -0.002764 0.860652 11.00000 -1.50000 AFIX 0 C183 1 0.775359 0.344246 0.608769 11.00000 0.08808 0.11317 = 0.06200 -0.00229 0.04547 -0.01129 C185 1 0.496280 0.565838 0.652873 11.00000 0.15000 0.06200 = 0.04856 0.00926 -0.02033 -0.02699 C23 1 0.462777 0.114435 0.451862 11.00000 0.07270 0.12011 = 0.05081 -0.00624 0.01872 0.00327 C187 1 0.493472 0.608689 0.654495 11.00000 0.13809 0.07070 = 0.08789 0.00536 -0.02109 -0.01503 AFIX 43 H187 2 0.469388 0.621471 0.641416 11.00000 -1.20000 AFIX 0 C93 1 0.607460 0.536652 0.757245 11.00000 0.08939 0.09007 = 0.04940 -0.00693 0.00622 -0.02143 C47 1 0.591344 -0.125356 0.738043 11.00000 0.07787 0.05924 = 0.11959 -0.01594 0.01108 -0.01031 PART 1 C189 1 0.582704 -0.193575 0.699886 31.00000 0.19766 0.06520 = 0.08646 -0.01467 0.05672 0.00108 AFIX 137 H18J 2 0.591318 -0.222373 0.703809 31.00000 -1.50000 H18K 2 0.594121 -0.179019 0.684925 31.00000 -1.50000 H18L 2 0.555043 -0.192815 0.685584 31.00000 -1.50000 AFIX 0 PART 2 C95 1 0.544537 -0.186677 0.716550 -31.00000 0.05573 0.07079 = 0.17564 -0.04359 0.01510 -0.01388 AFIX 137 H95A 2 0.535501 -0.187619 0.688199 -31.00000 -1.50000 H95B 2 0.529985 -0.166031 0.723325 -31.00000 -1.50000 H95C 2 0.541225 -0.213882 0.726014 -31.00000 -1.50000 AFIX 0 PART 0 C191 1 0.652400 0.591119 0.855469 11.00000 0.15400 0.12562 = 0.10614 -0.03337 0.02896 -0.03595 C112 1 0.381322 0.458069 0.472301 11.00000 0.11670 0.10311 = 0.04629 0.00281 -0.01778 0.00235 AFIX 137 H11M 2 0.403806 0.442823 0.474407 11.00000 -1.50000 H11N 2 0.366719 0.466985 0.445295 11.00000 -1.50000 H11O 2 0.365590 0.440121 0.480155 11.00000 -1.50000 AFIX 0 C193 1 0.572823 0.287159 0.462386 11.00000 0.13953 0.09004 = 0.04415 0.00445 0.03185 0.01018 AFIX 137 H19M 2 0.595712 0.271958 0.479209 11.00000 -1.50000 H19N 2 0.569249 0.285223 0.435286 11.00000 -1.50000 H19O 2 0.550822 0.275211 0.464716 11.00000 -1.50000 AFIX 0 C97 1 0.415716 0.524622 0.485568 11.00000 0.11042 0.11156 = 0.05611 0.01982 0.01345 0.01062 AFIX 137 H97A 2 0.421491 0.549756 0.501470 11.00000 -1.50000 H97B 2 0.400809 0.531837 0.458135 11.00000 -1.50000 H97C 2 0.439396 0.511329 0.488680 11.00000 -1.50000 AFIX 0 C195 1 0.357224 0.518803 0.495930 11.00000 0.07266 0.10681 = 0.07258 0.02687 -0.00608 0.01147 AFIX 137 H19P 2 0.342896 0.500851 0.505583 11.00000 -1.50000 H19Q 2 0.341300 0.526272 0.468775 11.00000 -1.50000 H19R 2 0.364883 0.543927 0.511831 11.00000 -1.50000 AFIX 0 C49 1 0.347663 0.115775 0.530902 11.00000 0.05039 0.17402 = 0.05374 0.00264 -0.00063 -0.00906 C197 1 0.630136 0.559315 0.825137 11.00000 0.13907 0.10958 = 0.05768 -0.02015 0.01034 -0.05828 C99 1 0.623132 0.566464 0.786783 11.00000 0.14103 0.09836 = 0.06579 -0.01317 0.01387 -0.05438 AFIX 43 H99 2 0.629214 0.592848 0.780045 11.00000 -1.20000 AFIX 0 C199 1 0.577039 0.332807 0.474856 11.00000 0.21278 0.10505 = 0.04909 -0.00204 0.04829 -0.03760 C25 1 0.670375 0.271013 0.585200 11.00000 0.12489 0.11671 = 0.07130 -0.00648 0.04570 -0.02113 AFIX 137 H25A 2 0.643160 0.270355 0.578315 11.00000 -1.50000 H25B 2 0.682497 0.292391 0.604924 11.00000 -1.50000 H25C 2 0.681555 0.244048 0.595619 11.00000 -1.50000 AFIX 0 C201 1 0.549160 0.056938 0.557939 11.00000 0.10639 0.17233 = 0.09173 -0.05420 0.05102 -0.01743 AFIX 137 H20G 2 0.550181 0.036093 0.539695 11.00000 -1.50000 H20H 2 0.574896 0.062946 0.577477 11.00000 -1.50000 H20I 2 0.537598 0.082285 0.543681 11.00000 -1.50000 AFIX 0 C101 1 0.424661 0.101761 0.450550 11.00000 0.08279 0.15728 = 0.05885 -0.02529 0.00255 -0.02134 AFIX 137 H10J 2 0.428772 0.085867 0.473982 11.00000 -1.50000 H10K 2 0.410915 0.084721 0.427423 11.00000 -1.50000 H10L 2 0.409785 0.126543 0.449400 11.00000 -1.50000 AFIX 0 C203 1 0.677769 -0.007614 0.849550 11.00000 0.07397 0.07029 = 0.16171 0.00957 -0.05724 -0.00402 AFIX 43 H203 2 0.685825 -0.035571 0.854689 11.00000 -1.20000 AFIX 0 C51 1 0.783584 0.300928 0.607265 11.00000 0.17717 0.11870 = 0.12729 -0.01487 0.11438 -0.01511 AFIX 137 H51A 2 0.794206 0.296764 0.588369 11.00000 -1.50000 H51B 2 0.760191 0.284848 0.599350 11.00000 -1.50000 H51C 2 0.801934 0.291779 0.633057 11.00000 -1.50000 AFIX 0 C205 1 0.807125 0.209434 0.704274 11.00000 0.07381 0.12844 = 0.12694 -0.01206 0.05255 -0.01515 AFIX 137 H20J 2 0.792650 0.235261 0.696962 11.00000 -1.50000 H20K 2 0.797735 0.190412 0.682065 11.00000 -1.50000 H20L 2 0.833982 0.215293 0.711844 11.00000 -1.50000 AFIX 0 C103 1 0.713903 0.433356 0.955546 11.00000 0.16012 0.20059 = 0.08376 -0.04437 -0.03222 -0.02961 AFIX 137 H10M 2 0.724271 0.434969 0.983996 11.00000 -1.50000 H10N 2 0.695692 0.455837 0.943975 11.00000 -1.50000 H10O 2 0.734528 0.435890 0.947482 11.00000 -1.50000 AFIX 0 C207 1 0.511915 0.423301 0.532357 11.00000 0.12746 0.22486 = 0.15046 0.10112 0.06249 0.03148 AFIX 137 H20M 2 0.524715 0.398039 0.530158 11.00000 -1.50000 H20N 2 0.506423 0.440821 0.509526 11.00000 -1.50000 H20O 2 0.488171 0.416025 0.533766 11.00000 -1.50000 AFIX 0 PART 2 O37 4 0.572242 0.371574 0.749093 10.50000 0.07882 0.10090 = 0.07310 0.01918 0.02507 0.01130 C209 1 0.528486 0.324444 0.703655 10.50000 0.11098 0.09153 = 0.12615 0.01656 0.05082 -0.02845 PART 0 AFIX 3 H20P 2 0.509286 0.344964 0.688745 10.50000 -1.50000 H20Q 2 0.516106 0.298024 0.703485 10.50000 -1.50000 H20R 2 0.546226 0.320764 0.691866 10.50000 -1.50000 AFIX 0 PART 2 C210 1 0.550104 0.338254 0.743017 10.50000 0.11162 0.11518 = 0.12065 0.01401 0.05130 -0.00948 PART 0 C212 1 0.525418 0.184375 0.705090 10.50000 0.13119 0.12102 = 0.13422 -0.01965 0.07221 0.02858 AFIX 137 H21G 2 0.507071 0.186201 0.716322 10.50000 -1.50000 H21H 2 0.525882 0.156065 0.696125 10.50000 -1.50000 H21I 2 0.518060 0.203451 0.683018 10.50000 -1.50000 AFIX 0 C214 1 0.579886 0.237271 0.757001 10.50000 0.16449 0.12837 = 0.13532 -0.01497 0.08910 0.00348 AFIX 137 H21J 2 0.587640 0.254990 0.740767 10.50000 -1.50000 H21K 2 0.601786 0.231756 0.781776 10.50000 -1.50000 H21L 2 0.560135 0.251228 0.762007 10.50000 -1.50000 AFIX 0 PART 2 C211 1 0.543850 0.331716 0.780699 10.50000 0.15607 0.14242 = 0.14560 0.02123 0.08421 -0.02128 PART 0 AFIX 137 H21M 2 0.567503 0.337449 0.803697 10.50000 -1.50000 H21N 2 0.536116 0.303079 0.781675 10.50000 -1.50000 H21O 2 0.524017 0.350527 0.780303 10.50000 -1.50000 AFIX 0 C213 1 0.564168 0.195750 0.735498 10.50000 0.14324 0.13610 = 0.14586 -0.01786 0.06900 0.00673 PART 1 C2 1 0.389624 -0.090649 0.601511 91.00000 0.08587 0.12054 = 0.10191 -0.05973 0.06246 -0.06658 AFIX 137 H2A 2 0.373122 -0.112013 0.584284 91.00000 -1.50000 H2B 2 0.375025 -0.065232 0.598701 91.00000 -1.50000 H2C 2 0.399748 -0.100189 0.628567 91.00000 -1.50000 AFIX 0 C6 1 0.441426 -0.128381 0.589626 91.00000 0.11984 0.13361 = 0.10240 -0.02797 0.04728 -0.06049 AFIX 137 H6A 2 0.456611 -0.138321 0.616171 91.00000 -1.50000 H6B 2 0.457901 -0.123915 0.576459 91.00000 -1.50000 H6C 2 0.422082 -0.148986 0.575242 91.00000 -1.50000 AFIX 0 C4 1 0.408855 -0.073036 0.549506 91.00000 0.11510 0.14989 = 0.06660 -0.05170 0.02054 -0.07139 AFIX 137 H4A 2 0.388892 -0.092095 0.533109 91.00000 -1.50000 H4B 2 0.430970 -0.076080 0.543851 91.00000 -1.50000 H4C 2 0.399472 -0.044567 0.544071 91.00000 -1.50000 AFIX 0 PART 2 C1 1 0.424102 -0.115392 0.629213 -91.00000 0.10768 0.11647 = 0.16183 -0.06750 0.04043 -0.03420 AFIX 137 H1A 2 0.403754 -0.135992 0.619678 -91.00000 -1.50000 H1B 2 0.422250 -0.099221 0.650143 -91.00000 -1.50000 H1C 2 0.448693 -0.129424 0.639200 -91.00000 -1.50000 AFIX 0 C3 1 0.381005 -0.065360 0.582792 -91.00000 0.09080 0.12701 = 0.13262 -0.06880 0.03352 -0.03954 AFIX 137 H3A 2 0.361862 -0.087005 0.571309 -91.00000 -1.50000 H3B 2 0.375430 -0.042260 0.564477 -91.00000 -1.50000 H3C 2 0.380620 -0.055590 0.607037 -91.00000 -1.50000 AFIX 0 C5 1 0.432769 -0.115917 0.575058 -91.00000 0.11756 0.14637 = 0.09359 -0.04474 0.04615 -0.06800 AFIX 137 H5A 2 0.414760 -0.138924 0.568427 -91.00000 -1.50000 H5B 2 0.457718 -0.125245 0.594095 -91.00000 -1.50000 H5C 2 0.434641 -0.106247 0.551497 -91.00000 -1.50000 AFIX 0 O29A 4 0.635316 0.408152 0.781404 -101.00000 0.06914 0.07717 = 0.03679 0.01308 0.01877 0.00831 HKLF 4 REM 20210610_4_0m_a.res in C2/c REM wR2 = 0.3070, GooF = S = 1.072, Restrained GooF = 1.097 for all data REM R1 = 0.0971 for 27444 Fo > 4sig(Fo) and 0.1127 for all 35755 data REM 2422 parameters refined using 366 restraints END WGHT 0.1964 86.3447 REM Highest difference peak 1.891, deepest hole -1.028, 1-sigma level 0.092 Q1 1 0.5799 0.4303 0.6305 11.00000 0.05 1.89 Q2 1 0.5442 0.3326 0.6719 11.00000 0.05 1.53 Q3 1 0.6630 0.0868 0.7446 11.00000 0.05 1.42 Q4 1 0.6057 0.4955 0.6332 11.00000 0.05 1.28 Q5 1 0.4901 -0.1587 0.6889 11.00000 0.05 1.26 Q6 1 0.5556 0.1730 0.7633 11.00000 0.05 1.23 Q7 1 0.5238 0.3782 0.6067 11.00000 0.05 1.11 Q8 1 0.6262 0.1595 0.7537 11.00000 0.05 0.93 Q9 1 0.5663 0.3692 0.6603 11.00000 0.05 0.91 Q10 1 0.7557 0.3137 0.5690 11.00000 0.05 0.89 Q11 1 0.5432 0.6317 0.6594 11.00000 0.05 0.84 Q12 1 0.5898 0.4744 0.6320 11.00000 0.05 0.76 Q13 1 0.5107 0.6094 0.6406 11.00000 0.05 0.75 Q14 1 0.5565 0.6636 0.7625 11.00000 0.05 0.75 Q15 1 0.5173 0.2767 0.6882 11.00000 0.05 0.73 Q16 1 0.7503 0.1253 0.5604 11.00000 0.05 0.72 Q17 1 0.5327 0.6816 0.6113 11.00000 0.05 0.71 Q18 1 0.7789 0.0429 0.8793 11.00000 0.05 0.70 Q19 1 0.5876 0.6305 0.8403 11.00000 0.05 0.69 Q20 1 0.6399 0.3087 0.4884 11.00000 0.05 0.68 Q21 1 0.6295 0.1030 0.7286 11.00000 0.05 0.67 Q22 1 0.6681 0.3338 0.9497 11.00000 0.05 0.65 Q23 1 0.4275 0.1744 0.4256 11.00000 0.05 0.65 Q24 1 0.5837 0.1925 0.7584 11.00000 0.05 0.65 Q25 1 0.4214 0.2996 0.4531 11.00000 0.05 0.63 Q26 1 0.4910 0.4025 0.5009 11.00000 0.05 0.62 Q27 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1.0429 33 9 11 3.2146 -0.0969 33 9 12 -1.2631 -0.9325 33 11 0 -0.6147 0.0666 33 11 1 -1.6281 0.0952 33 11 2 1.0254 0.2754 33 11 3 -2.5391 0.1073 33 11 4 1.1858 -0.3476 33 11 5 2.3205 -0.3252 33 11 6 4.8771 0.9769 33 11 7 2.4752 -0.0495 33 11 8 -0.6009 -0.2776 33 11 9 -1.0574 -0.0981 33 11 10 -2.9206 0.6039 33 11 11 -3.9254 0.1917 33 13 0 -0.0153 0.1570 33 13 1 1.9609 -0.1609 33 13 2 -0.9696 -0.1452 33 13 3 -1.8242 -0.1904 33 13 4 -2.7401 -0.0027 33 13 5 4.7096 0.1730 33 13 6 1.4716 0.2012 33 13 7 -8.7968 -0.0377 33 13 8 -1.0617 -0.1324 33 13 9 4.0490 -0.0632 33 13 10 -3.3467 0.7525 33 15 0 1.8599 0.2903 33 15 1 4.3070 0.5702 33 15 2 -0.7045 0.2317 33 15 3 -3.3523 -0.0611 33 15 4 -0.7970 -0.1937 33 15 5 -0.8646 0.1069 33 15 6 0.0864 0.6801 33 15 7 0.5332 -0.0378 33 15 8 0.8237 -0.1745 33 17 0 -0.2772 -0.1434 33 17 1 3.1715 -0.0902 33 17 2 -1.2436 0.7112 33 17 3 -1.9229 0.1341 33 17 4 0.7677 -0.1358 33 17 5 -1.5398 0.0431 33 17 6 -1.3317 0.0651 33 17 7 0.5615 -0.5843 33 19 0 0.3031 0.3214 33 19 1 0.1166 -0.3232 33 19 2 3.5740 0.7077 33 19 3 0.3627 -0.0904 33 19 4 1.6226 0.0307 33 21 0 1.6075 -0.1418 33 21 1 -1.0227 -0.0322 33 21 2 -1.3781 0.6997 34 0 0 -3.6771 -0.6257 34 0 2 -9.4269 1.2977 34 0 4 1.9554 -0.7648 34 0 6 -3.3983 -2.0610 34 0 8 0.1751 2.1707 34 0 10 -1.2965 1.0917 34 0 12 -7.9523 -3.0753 34 2 0 2.5292 1.2958 34 2 1 2.9709 -0.7235 34 2 2 3.3072 -0.4386 34 2 3 -1.3026 0.8293 34 2 4 -2.9277 0.3044 34 2 5 6.5159 -0.1378 34 2 6 -3.4584 -0.2985 34 2 7 -1.8870 -0.6517 34 2 8 -3.3492 -0.5145 34 2 9 0.8142 1.3592 34 2 10 1.1976 -0.1543 34 2 11 -1.4927 -0.3441 34 2 12 4.7559 1.1606 34 4 0 -6.4860 0.0417 34 4 1 -1.4515 -0.6666 34 4 2 1.6228 0.4570 34 4 3 -0.8723 0.2748 34 4 4 -5.1717 -0.5863 34 4 5 -0.1809 0.5770 34 4 6 1.8880 -0.8340 34 4 7 1.3144 -1.0933 34 4 8 1.6881 0.3843 34 4 9 1.7958 0.2101 34 4 10 -2.7458 0.8913 34 4 11 -4.7417 1.0438 34 4 12 -2.6248 -0.4011 34 6 0 -4.2637 0.4978 34 6 1 -4.2502 -0.1253 34 6 2 -1.6306 0.0012 34 6 3 3.4984 0.3116 34 6 4 -0.8977 -0.4558 34 6 5 -1.7000 -0.0521 34 6 6 1.2009 0.8914 34 6 7 2.8417 -0.2137 34 6 8 -2.2964 -1.3145 34 6 9 -0.6600 -0.0208 34 6 10 3.0002 0.6671 34 6 11 -4.6612 -0.3175 34 8 0 1.8111 0.1800 34 8 1 0.9799 -0.1286 34 8 2 1.3878 0.4747 34 8 3 0.1854 -0.1738 34 8 4 -2.6234 -0.6815 34 8 5 0.1563 0.1685 34 8 6 -0.3514 -0.2069 34 8 7 3.7535 0.3483 34 8 8 2.1751 0.4191 34 8 9 -2.0050 -0.5005 34 8 10 0.3399 0.0242 34 8 11 -0.1066 1.2993 34 10 0 0.7527 0.6287 34 10 1 -0.6836 0.1273 34 10 2 -1.0897 -0.2559 34 10 3 -1.9258 0.3779 34 10 4 0.6214 0.3263 34 10 5 1.1170 -0.7107 34 10 6 1.1846 -0.0237 34 10 7 0.8399 -0.1377 34 10 8 1.4699 0.3614 34 10 9 2.8314 -0.0506 34 10 10 0.5193 0.2173 34 12 0 3.6086 -0.0151 34 12 1 -0.7090 -0.3451 34 12 2 -1.7653 0.2866 34 12 3 1.1989 -0.2013 34 12 4 1.4262 0.0956 34 12 5 3.5729 0.1962 34 12 6 -0.0629 -0.4512 34 12 7 1.8122 0.1654 34 12 8 3.4298 0.6070 34 12 9 -4.2619 -0.2568 34 14 0 4.7242 -0.2476 34 14 1 1.8456 0.5263 34 14 2 0.5606 -0.0827 34 14 3 0.9257 0.0863 34 14 4 -2.2668 0.1612 34 14 5 -1.7835 -0.8605 34 14 6 4.5160 0.5956 34 14 7 -0.8827 -0.3948 34 16 0 -4.6875 -0.1327 34 16 1 0.0357 -0.1658 34 16 2 4.5791 0.3271 34 16 3 0.4583 -0.4794 34 16 4 -3.5469 -0.5875 34 16 5 1.3488 -0.0080 34 16 6 5.9714 0.6240 34 18 0 0.2430 -0.4837 34 18 1 0.3854 0.1254 34 18 2 4.6685 0.4952 34 18 3 1.7119 0.6710 34 18 4 -0.2330 -0.1973 34 20 0 -0.2393 0.3581 34 20 1 -3.1370 -0.8683 35 1 0 -2.7027 -0.3714 35 1 1 3.7775 0.0100 35 1 2 1.9849 0.9096 35 1 3 -2.9906 0.8558 35 1 4 0.7935 -0.7067 35 1 5 -6.3977 -0.4662 35 1 6 1.8098 -0.7211 35 1 7 4.7275 -0.5104 35 1 8 -0.7664 0.8708 35 1 9 6.5722 0.2179 35 1 10 -3.3274 -0.5451 35 3 0 0.1394 0.0076 35 3 1 -6.9411 -0.0139 35 3 2 0.2822 -0.2868 35 3 3 4.7956 0.1529 35 3 4 0.3743 0.3752 35 3 5 0.8879 0.1380 35 3 6 3.1237 -0.6237 35 3 7 1.8987 0.2902 35 3 8 -2.8910 1.1248 35 3 9 -4.1038 0.4044 35 3 10 1.0219 -0.2487 35 5 0 -1.2668 -0.7066 35 5 1 4.6947 -0.2669 35 5 2 -0.4200 -0.3268 35 5 3 -0.0769 0.4725 35 5 4 -2.7514 0.9575 35 5 5 -9.5612 0.3745 35 5 6 -1.4096 -0.9367 35 5 7 4.8480 -0.8589 35 5 8 -0.6372 -0.4864 35 5 9 2.5815 -0.1948 35 5 10 -2.9612 0.8464 35 7 0 1.5282 0.2854 35 7 1 -3.8526 0.4963 35 7 2 -4.2603 -0.4840 35 7 3 -0.6188 0.1563 35 7 4 3.7106 -0.0685 35 7 5 0.0866 0.3923 35 7 6 -1.6736 0.2762 35 7 7 -0.7098 -0.1737 35 7 8 -1.1815 -0.0138 35 7 9 2.8603 -1.1895 35 9 0 3.3213 -0.8147 35 9 1 5.5152 -0.0310 35 9 2 1.0995 -0.0706 35 9 3 -1.7605 0.3744 35 9 4 1.9477 0.0379 35 9 5 -1.4878 0.0227 35 9 6 -0.9216 0.0067 35 9 7 0.2332 0.0432 35 9 8 -0.1428 0.3717 35 9 9 -1.1423 -0.1906 35 11 0 -4.4591 0.1517 35 11 1 -0.0538 0.4217 35 11 2 3.8713 -0.3849 35 11 3 3.4051 0.1147 35 11 4 -2.6773 -0.1689 35 11 5 -3.8201 0.2606 35 11 6 -2.5474 -0.2344 35 11 7 2.2895 0.1434 35 11 8 -0.7508 -0.0438 35 13 0 -3.0223 -0.4918 35 13 1 -1.9793 -0.0397 35 13 2 1.8641 -0.2610 35 13 3 1.4221 0.1339 35 13 4 1.9125 -0.0644 35 13 5 1.8032 -0.0026 35 13 6 2.5728 -0.3375 35 15 0 -5.4973 -0.2258 35 15 1 -2.8527 -0.1550 35 15 2 -0.0121 -0.4245 35 15 3 1.4216 0.2257 35 15 4 2.0450 0.2312 35 15 5 -1.4645 0.1161 35 17 0 0.8514 -0.0960 35 17 1 -2.2688 0.0812 35 17 2 -2.4363 -0.8223 35 17 3 -1.8698 -0.1328 35 19 0 -1.5889 -0.0686 35 19 1 -1.2545 0.2085 36 0 0 7.2824 0.9178 36 0 2 5.4181 -0.1128 36 0 4 -1.8742 -2.4138 36 0 6 6.5685 0.7666 36 0 8 -2.6633 1.7092 36 2 0 1.8132 -0.2762 36 2 1 -1.0816 0.2996 36 2 2 -0.7027 1.3057 36 2 3 1.7583 0.9255 36 2 4 -1.7837 -0.7348 36 2 5 0.6979 -1.2214 36 2 6 0.1179 1.1428 36 2 7 0.9645 1.9559 36 2 8 -3.1287 -0.1892 36 2 9 -6.6323 -0.9355 36 4 0 4.7254 0.5214 36 4 1 2.0241 -0.5374 36 4 2 0.7045 -0.0372 36 4 3 -2.4635 0.6730 36 4 4 4.7432 -0.8265 36 4 5 -1.4376 -0.9522 36 4 6 -0.7167 0.0397 36 4 7 -0.1376 0.0764 36 4 8 4.0753 1.6523 36 4 9 -0.9596 -0.1862 36 6 0 3.7740 0.5312 36 6 1 1.6333 0.2336 36 6 2 -2.6937 -0.6066 36 6 3 3.0767 0.2340 36 6 4 1.2495 0.5769 36 6 5 3.8013 0.3000 36 6 6 -3.9107 -0.5316 36 6 7 -3.2262 -0.6198 36 6 8 2.6070 1.3422 36 8 0 -0.9137 0.6051 36 8 1 1.9780 -0.3001 36 8 2 5.4383 -0.1987 36 8 3 -2.6349 -0.1798 36 8 4 4.6795 -0.1250 36 8 5 2.3786 0.5725 36 8 6 0.8229 0.6473 36 8 7 -2.0599 -1.5031 36 10 0 -1.1052 -0.1469 36 10 1 0.7915 0.0905 36 10 2 2.1202 -0.1716 36 10 3 2.0708 -0.0650 36 10 4 -2.4807 0.4640 36 10 5 4.9270 -0.0534 36 10 6 3.1825 0.6127 36 10 7 -6.3732 0.4324 36 12 0 -3.3399 0.5466 36 12 1 2.0717 -0.7207 36 12 2 -1.8514 -0.1384 36 12 3 -0.0874 -0.2190 36 12 4 1.7904 -0.3951 36 12 5 -4.7426 0.3269 36 14 0 -0.8592 -0.0132 36 14 1 -3.1395 0.7463 36 14 2 -0.8971 0.2861 36 14 3 2.2041 -0.0245 36 14 4 6.0290 0.3702 36 16 0 1.3618 0.4478 36 16 1 -0.9206 -1.0069 36 16 2 -3.2313 -0.2010 36 18 0 3.2618 0.5165 37 1 0 2.9125 0.6182 37 1 1 3.9415 1.5964 37 1 2 -1.0735 -0.1183 37 1 3 -4.0006 -0.2843 37 1 4 7.1307 -0.8778 37 1 5 -1.6098 -0.1542 37 1 6 -4.8379 -0.5897 37 1 7 3.4916 -0.5646 37 3 0 -6.2430 0.0597 37 3 1 0.2247 -0.3081 37 3 2 0.0106 -0.2370 37 3 3 -0.4347 0.3438 37 3 4 4.9874 -0.1595 37 3 5 6.4461 0.6191 37 3 6 -0.0882 0.7371 37 3 7 -1.2807 0.6291 37 5 0 -0.4705 -0.2373 37 5 1 0.1970 -0.0260 37 5 2 3.8805 0.3059 37 5 3 -4.2399 0.1960 37 5 4 -0.6988 -0.5041 37 5 5 3.9176 -0.9694 37 5 6 -1.0728 -1.2462 37 5 7 3.6427 0.9033 37 7 0 -2.2067 -0.0697 37 7 1 -0.8723 -0.2208 37 7 2 0.5510 -0.3599 37 7 3 -1.6606 0.7587 37 7 4 -1.8367 -0.2659 37 7 5 1.3411 -0.6559 37 7 6 3.3940 0.5108 37 9 0 1.2535 -0.7993 37 9 1 -3.2163 0.3046 37 9 2 -0.8097 0.2963 37 9 3 -2.7947 0.1074 37 9 4 -0.8284 0.6262 37 9 5 0.7256 -1.1470 37 11 0 2.7153 0.2661 37 11 1 -3.2675 -0.4428 37 11 2 -1.6770 -0.4437 37 11 3 2.9684 -0.0302 37 11 4 -0.1502 0.8176 37 13 0 0.6603 -0.3128 37 13 1 3.1161 0.4656 37 13 2 -2.0988 -0.6568 37 13 3 -5.9815 -1.0471 37 15 0 1.5522 0.5092 37 15 1 -0.0763 0.4313 38 0 0 -9.3934 1.8446 38 0 2 -5.5581 -3.0138 38 0 4 7.2145 0.1505 38 0 6 0.7575 2.0365 38 2 0 -0.6284 -0.1371 38 2 1 -0.4618 1.8099 38 2 2 -1.9426 0.8158 38 2 3 -4.1534 -1.8185 38 2 4 -5.7206 0.4035 38 2 5 4.9081 0.4585 38 2 6 -0.2635 -1.2591 38 4 0 -9.3208 0.7126 38 4 1 -1.6857 0.0965 38 4 2 -1.3176 -0.6491 38 4 3 2.1897 -0.2424 38 4 4 0.4147 -0.1394 38 4 5 -1.0450 1.1876 38 6 0 1.7222 -0.5323 38 6 1 -3.5473 0.5334 38 6 2 -4.2131 0.1029 38 6 3 0.0189 -0.1034 38 6 4 -5.0387 -1.2938 38 6 5 -3.3197 -0.5723 38 8 0 -2.1535 0.1227 38 8 1 0.9729 0.0502 38 8 2 -1.6439 -0.0601 38 8 3 2.5461 -0.1508 38 8 4 -0.9786 0.4887 38 10 0 0.3601 -0.3802 38 10 1 1.6383 0.7562 38 10 2 -1.2313 -0.0121 38 10 3 0.7215 0.0731 38 12 0 0.1080 -0.3823 38 12 1 4.2581 -0.5710 38 12 2 -0.3329 0.0802 38 14 0 -1.5923 -0.4191 39 1 0 -2.4670 -0.6590 39 1 1 -2.3928 -0.5644 39 1 2 6.4062 1.3353 39 1 3 5.3303 -0.9550 39 1 4 -10.2264 -0.8105 39 3 0 4.5641 0.5658 39 3 1 -3.4248 -0.8238 39 3 2 -0.0686 -0.6704 39 3 3 7.2747 0.9416 39 3 4 -8.0763 0.4048 39 5 0 2.8182 0.2483 39 5 1 -2.8807 1.0751 39 5 2 0.0733 0.6460 39 5 3 4.5209 -0.8533 39 7 0 4.8877 -0.0160 39 7 1 0.7408 -0.1475 39 7 2 -2.6800 -0.4313 39 9 0 2.9644 0.2102 39 9 1 2.8587 0.2090 39 11 0 -3.2589 0.8455 40 0 0 0.8489 -1.0557 40 0 2 9.2172 -2.4471 40 2 0 7.1909 0.4355 40 2 1 -1.4546 -0.1381 40 2 2 5.1563 0.0724 40 4 0 1.2673 -0.3483 40 4 1 -2.5959 -0.1358 40 6 0 5.6136 0.0368 40 6 1 0.6453 0.7568 40 8 0 -0.2579 -1.0308 41 1 0 1.9517 -0.0696 0 0 0 0.0 0.0 ; _shelx_fab_checksum 73511 _olex2_submission_special_instructions 'No special instructions were received' ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-1-NaOH _audit_block_doi 10.5517/ccdc.csd.cc2bzp01 _database_code_depnum_ccdc_archive 'CCDC 2174433' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2022-05-23 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; _audit_creation_date 2022-05-23 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _shelxl_version_number 2013-2 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C364 H422 N2 Na2 O70 Ti16, 2(C2 H3 N)' _chemical_formula_sum 'C368 H428 N4 Na2 O70 Ti16' _chemical_formula_weight 6839.50 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.1116 0.0924 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3610 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 38.447(2) _cell_length_b 32.9077(17) _cell_length_c 37.172(2) _cell_angle_alpha 90 _cell_angle_beta 114.933(2) _cell_angle_gamma 90 _cell_volume 42646(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9389 _cell_measurement_temperature 150.0 _cell_measurement_theta_max 52.14 _cell_measurement_theta_min 3.34 _shelx_estimated_absorpt_T_max 0.603 _shelx_estimated_absorpt_T_min 0.454 _exptl_absorpt_coefficient_mu 1.878 _exptl_absorpt_correction_T_max 0.2987 _exptl_absorpt_correction_T_min 0.1954 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1407 before and 0.0861 after correction. The Ratio of minimum to maximum transmission is 0.6542. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear yellowish yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier yellowish _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.065 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 14392 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0895 _diffrn_reflns_av_unetI/netI 0.0675 _diffrn_reflns_Laue_measured_fraction_full 0.936 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 44 _diffrn_reflns_limit_h_min -45 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_number 217747 _diffrn_reflns_point_group_measured_fraction_full 0.936 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 52.317 _diffrn_reflns_theta_min 2.379 _diffrn_ambient_temperature 150.0 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 5.6 _diffrn_detector_type 'Bruker SMART CCD 6000 area detector' _diffrn_measured_fraction_theta_full 0.936 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 2.86 _diffrn_source_power 0.1997996 _diffrn_source_target Mo _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 69.86 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 27929 _reflns_number_total 36156 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction ? _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2013/2 (Sheldrick, 2015)' _computing_structure_solution ? _refine_diff_density_max 0.882 _refine_diff_density_min -0.537 _refine_diff_density_rms 0.088 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2132 _refine_ls_number_reflns 36156 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.1047 _refine_ls_R_factor_gt 0.0904 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1448P)^2^+170.1562P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2599 _refine_ls_wR_factor_ref 0.2706 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints C5 \\sim N2 \\sim Na1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C6 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(N2) \\sim Ueq, Uanis(Na1) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 3. Others Fixed Sof: Na1(0.5) Na1A(0.5) 4.a Secondary CH2 refined with riding coordinates: C02A(H02A,H02B), C02D(H02C,H02D), C02S(H02E,H02G), C02V(H02H,H02I), C02Z(H02J, H02K), C03C(H03B,H03C), C03F(H03E,H03F), C03J(H03G,H03H), C03O(H03J,H03K), C03R(H03L,H03O), C03S(H03P,H03Q), C022(H02M,H02N), C024(H02O,H02P), C034(H03R, H03S), C046(H04P,H04Q), C049(H04S,H04T) 4.b Aromatic/amide H refined with riding coordinates: C01G(H01G), C01K(H01K), C01Q(H01Q), C01S(H01S), C02F(H02F), C02L(H02L), C02R(H02R), C02T(H02T), C02U(H02U), C02X(H02X), C03A(H03A), C03D(H03D), C03I(H03I), C03M(H03M), C03N(H03N), C03T(H03T), C03W(H03W), C03X(H03X), C03Y(H03Y), C03Z(H03Z), C04D(H04D), C04K(H04K), C04O(H04O), C04R(H04R), C04V(H04V), C035(H035), C036(H036), C041(H041), C042(H042), C044(H044), C048(H048), C050(H050) 4.c Idealised Me refined as rotating group: C04A(H04A,H04B,H04C), C04J(H04E,H04F,H04G), C04M(H04H,H04I,H04J), C04Z(H04L, H04M,H04N), C05A(H05A,H05B,H05C), C05D(H05D,H05E,H05F), C8(H8A,H8B,H8C), C05F(H05G,H05H,H05I), C05G(H05J,H05K,H05L), C05J(H05M,H05N,H05O), C05K(H05P, H05Q,H05R), C05L(H05S,H05T,H05U), C05M(H05V,H05W,H05X), C05N(H05Y,H,HA), C05P(H05Z,HB,HC), C05Q(H05,HD,HE), C05S(H1,HF,HG), C05T(H2,HH,HI), C05U(H3,HJ, HK), C05W(H4,HL,HM), C05X(H5,HN,HO), C05Y(H6,HP,HQ), C06A(H06A,H06B,H06C), C06B(H06D,H06E,H06F), C06D(H06G,H06H,H06I), C06E(H06J,H06K,H06L), C7(H7A,H7B, H7C), C3(H3A,H3B,H3C), C06H(H06M,H06N,H06O), C06J(H06P,H06Q,H06R), C06K(H06S, H06T,H06U), C06N(H06V,H06W,H06X), C06Q(H06Y,HR,HS), C6(H6A,H6B,H6C), C06T(H06Z, HT,HU), C1(H1A,H1B,H1C), C06W(H06,HV,HW), C4(H4A,H4B,H4C), C053(H7,HX,HY), C054(H8,HZ,H19), C055(H9,H20,H21), C056(H10,H22,H23), C058(H11,H24,H25), C060(H12,H26,H27), C062(H13,H28,H29), C064(H14,H30,H31), C065(H15,H32,H33), C067(H16,H34,H35), C069(H17,H36,H37), C05I(H18,H38,H39) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti 0.64347(2) 0.65707(3) 0.68810(2) 0.0402(2) Uani 1 1 d . . . . . Ti2 Ti 0.53044(2) 0.53512(3) 0.69392(2) 0.0383(2) Uani 1 1 d . . . . . Ti3 Ti 0.57040(2) 0.59724(3) 0.64208(3) 0.0430(2) Uani 1 1 d . . . . . Ti4 Ti 0.60131(2) 0.81710(3) 0.63753(3) 0.0427(2) Uani 1 1 d . . . . . Ti5 Ti 0.61772(3) 0.57046(3) 0.72992(3) 0.0438(2) Uani 1 1 d . . . . . Ti6 Ti 0.62873(3) 0.87759(3) 0.71350(3) 0.0454(2) Uani 1 1 d . . . . . Ti7 Ti 0.56390(3) 0.94240(3) 0.73343(3) 0.0461(2) Uani 1 1 d . . . . . Ti8 Ti 0.54959(3) 0.90389(3) 0.64815(3) 0.0492(2) Uani 1 1 d . . . . . O0A O 0.47943(9) 0.54148(10) 0.65752(9) 0.0430(7) Uani 1 1 d . . . . . O0B O 0.65390(9) 0.70456(9) 0.65436(9) 0.0411(7) Uani 1 1 d . . . . . O0C O 0.51499(9) 0.49496(9) 0.72960(10) 0.0405(7) Uani 1 1 d . . . . . O0D O 0.60540(9) 0.70432(10) 0.68752(9) 0.0413(7) Uani 1 1 d . . . . . O00E O 0.58593(9) 0.52563(9) 0.73779(9) 0.0406(7) Uani 1 1 d . . . . . O00F O 0.60609(9) 0.63609(10) 0.63156(9) 0.0425(7) Uani 1 1 d . . . . . O00G O 0.53220(9) 0.95013(10) 0.67263(10) 0.0473(8) Uani 1 1 d . . . . . O00H O 0.67773(9) 0.67967(10) 0.73636(10) 0.0458(8) Uani 1 1 d . . . . . O00I O 0.63941(9) 0.76990(9) 0.63720(10) 0.0414(7) Uani 1 1 d . . . . . O00J O 0.61653(9) 0.62308(10) 0.70314(10) 0.0454(8) Uani 1 1 d . . . . . O00K O 0.53691(9) 0.49093(10) 0.66578(9) 0.0423(7) Uani 1 1 d . . . . . O00L O 0.64969(9) 0.83717(10) 0.68676(9) 0.0441(8) Uani 1 1 d . . . . . O00M O 0.59114(9) 0.76961(10) 0.67109(9) 0.0421(7) Uani 1 1 d . . . . . O00N O 0.55401(9) 0.57664(10) 0.68334(10) 0.0459(8) Uani 1 1 d . . . . . O00O O 0.53029(9) 0.63822(10) 0.62760(10) 0.0467(8) Uani 1 1 d . . . . . O00P O 0.68142(9) 0.62590(10) 0.68419(9) 0.0445(8) Uani 1 1 d . . . . . O00Q O 0.63217(10) 0.83968(11) 0.75403(10) 0.0512(8) Uani 1 1 d . . . . . O00R O 0.56001(9) 0.79494(10) 0.59435(10) 0.0469(8) Uani 1 1 d . . . . . O00S O 0.59417(10) 0.98627(10) 0.73393(10) 0.0473(8) Uani 1 1 d . . . . . O00T O 0.61561(10) 0.60116(11) 0.77326(10) 0.0498(8) Uani 1 1 d . . . . . O00U O 0.52236(10) 0.98240(10) 0.73829(11) 0.0506(8) Uani 1 1 d . . . . . O00V O 0.52291(11) 0.90215(10) 0.73816(11) 0.0526(9) Uani 1 1 d . . . . . O00W O 0.58797(11) 0.93761(11) 0.78880(11) 0.0539(9) Uani 1 1 d . . . . . O00X O 0.61635(11) 0.84761(11) 0.60512(10) 0.0521(9) Uani 1 1 d . . . . . O00Y O 0.57870(10) 0.85169(11) 0.65780(10) 0.0540(9) Uani 1 1 d . . . . . O00Z O 0.50441(10) 0.87265(11) 0.63918(12) 0.0593(10) Uani 1 1 d . . . . . O6 O 0.53780(14) 0.92149(14) 0.60225(13) 0.0773(13) Uani 1 1 d . . . . . O09 O 0.48451(9) 0.57536(9) 0.76978(9) 0.0401(7) Uani 1 1 d . . . . . O010 O 0.55198(12) 0.56809(12) 0.60149(11) 0.0614(10) Uani 1 1 d . . . . . O011 O 0.61217(11) 0.55347(11) 0.67350(11) 0.0550(9) Uani 1 1 d . . . . . O012 O 0.66755(12) 0.90600(12) 0.73857(14) 0.0684(11) Uani 1 1 d . . . . . O013 O 0.66216(11) 0.55186(13) 0.75198(13) 0.0650(10) Uani 1 1 d . . . . . O014 O 0.58233(11) 0.90046(11) 0.71661(11) 0.0564(9) Uani 1 1 d . . . . . O015 O 0.60701(12) 0.92104(13) 0.66716(13) 0.0656(11) Uani 1 1 d . . . . . N2 N 0.5215(4) 0.4566(5) 0.5550(4) 0.186(4) Uani 1 1 d . U . . . C01A C 0.5000 0.9190(2) 0.7500 0.0459(17) Uani 1 2 d S T P . . C01B C 0.45233(13) 0.49025(15) 0.60780(15) 0.0429(11) Uani 1 1 d . . . . . C01C C 0.46076(13) 0.53153(15) 0.61888(14) 0.0415(10) Uani 1 1 d . . . . . C01D C 0.44843(13) 0.56245(15) 0.59010(14) 0.0412(10) Uani 1 1 d . . . . . C01E C 0.53314(14) 0.45018(15) 0.67011(15) 0.0434(11) Uani 1 1 d . . . . . C01G C 0.72356(15) 0.61852(15) 0.61306(16) 0.0477(12) Uani 1 1 d . . . . . H01G H 0.7178 0.6067 0.5879 0.057 Uiso 1 1 calc R U . . . C01H C 0.50258(14) 0.65022(14) 0.59238(15) 0.0442(11) Uani 1 1 d . . . . . C01I C 0.70574(14) 0.63166(15) 0.66606(15) 0.0455(11) Uani 1 1 d . . . . . C01J C 0.71084(15) 0.65161(16) 0.80088(15) 0.0492(12) Uani 1 1 d . . . . . C01K C 0.64294(14) 0.57583(17) 0.87712(15) 0.0494(12) Uani 1 1 d . . . . . H01K H 0.6350 0.5578 0.8922 0.059 Uiso 1 1 calc R U . . . C01L C 0.49704(14) 0.43215(14) 0.65389(14) 0.0444(11) Uani 1 1 d . . . . . C01M C 0.69743(14) 0.61473(14) 0.62941(15) 0.0435(11) Uani 1 1 d . . . . . C01N C 0.56623(15) 0.42676(15) 0.69186(15) 0.0476(12) Uani 1 1 d . . . . . C01P C 0.60052(13) 0.49577(15) 0.76669(15) 0.0437(11) Uani 1 1 d . . . . . C01Q C 0.43168(14) 0.48177(15) 0.56741(15) 0.0472(12) Uani 1 1 d . . . . . H01Q H 0.4257 0.4543 0.5594 0.057 Uiso 1 1 calc R U . . . C01R C 0.41940(14) 0.51210(16) 0.53830(15) 0.0489(12) Uani 1 1 d . . . . . C01S C 0.62011(14) 0.47395(18) 0.83397(16) 0.0524(13) Uani 1 1 d . . . . . H01S H 0.6232 0.4794 0.8602 0.063 Uiso 1 1 calc R U . . . C01T C 0.57746(15) 0.67245(15) 0.57065(14) 0.0455(11) Uani 1 1 d . . . . . C01U C 0.66402(15) 0.84109(15) 0.82515(15) 0.0488(12) Uani 1 1 d . . . . . C01V C 0.57450(15) 1.04964(16) 0.70028(16) 0.0493(12) Uani 1 1 d . . . . . C01W C 0.60385(14) 0.64415(15) 0.59389(14) 0.0437(11) Uani 1 1 d . . . . . C01X C 0.63589(14) 0.60101(16) 0.81305(14) 0.0462(11) Uani 1 1 d . . . . . C01Y C 0.62516(14) 0.57400(16) 0.83644(14) 0.0462(11) Uani 1 1 d . . . . . C01Z C 0.51130(15) 0.67997(15) 0.56977(15) 0.0472(12) Uani 1 1 d . . . . . C02A C 0.67522(15) 0.65954(16) 0.80823(15) 0.0482(12) Uani 1 1 d . . . . . H02A H 0.6784 0.6863 0.8215 0.058 Uiso 1 1 calc R U . . . H02B H 0.6529 0.6618 0.7821 0.058 Uiso 1 1 calc R U . . . C02B C 0.60451(13) 0.50423(16) 0.80489(15) 0.0463(11) Uani 1 1 d . . . . . C02C C 0.73947(14) 0.65536(16) 0.68562(16) 0.0473(12) Uani 1 1 d . . . . . C02D C 0.45462(15) 0.60555(15) 0.60413(15) 0.0460(11) Uani 1 1 d . . . . . H02C H 0.4753 0.6059 0.6314 0.055 Uiso 1 1 calc R U . . . H02D H 0.4309 0.6152 0.6057 0.055 Uiso 1 1 calc R U . . . C02E C 0.62388(16) 0.94738(16) 0.81537(15) 0.0522(13) Uani 1 1 d . . . . . C02F C 0.42851(14) 0.55177(15) 0.55083(15) 0.0473(12) Uani 1 1 d . . . . . H02F H 0.4207 0.5727 0.5314 0.057 Uiso 1 1 calc R U . . . C02G C 0.63107(16) 0.43668(18) 0.82557(17) 0.0566(14) Uani 1 1 d . . . . . C02H C 0.61033(14) 0.45792(15) 0.75665(16) 0.0466(12) Uani 1 1 d . . . . . C02J C 0.50066(16) 0.81951(16) 0.54607(16) 0.0536(13) Uani 1 1 d . . . . . C02K C 0.58863(14) 1.02728(16) 0.73534(15) 0.0474(12) Uani 1 1 d . . . . . C02L C 0.76511(16) 0.65841(17) 0.66862(17) 0.0537(13) Uani 1 1 d . . . . . H02L H 0.7879 0.6738 0.6817 0.064 Uiso 1 1 calc R U . . . C02M C 0.46500(14) 0.63583(15) 0.57931(15) 0.0447(11) Uani 1 1 d . . . . . C02N C 0.75825(16) 0.63925(16) 0.63240(17) 0.0518(12) Uani 1 1 d . . . . . C02O C 0.46573(16) 0.96954(18) 0.63886(16) 0.0555(13) Uani 1 1 d . . . . . C02P C 0.70451(14) 0.80002(15) 0.72996(15) 0.0463(11) Uani 1 1 d . . . . . C02Q C 0.76642(16) 0.80893(18) 0.72748(18) 0.0590(14) Uani 1 1 d . . . . . C02R C 0.62416(17) 0.63138(16) 0.54236(16) 0.0533(13) Uani 1 1 d . . . . . H02R H 0.6406 0.6177 0.5331 0.064 Uiso 1 1 calc R U . . . C02S C 0.60419(15) 0.44756(16) 0.71476(16) 0.0489(12) Uani 1 1 d . . . . . H02E H 0.6053 0.4728 0.7008 0.059 Uiso 1 1 calc R U . . . H02G H 0.6252 0.4295 0.7157 0.059 Uiso 1 1 calc R U . . . C02T C 0.57070(18) 1.09136(17) 0.70210(17) 0.0610(15) Uani 1 1 d . . . . . H02T H 0.5614 1.1067 0.6783 0.073 Uiso 1 1 calc R U . . . C02U C 0.48276(16) 0.69333(17) 0.53461(16) 0.0547(13) Uani 1 1 d . . . . . H02U H 0.4890 0.7125 0.5192 0.066 Uiso 1 1 calc R U . . . C02V C 0.63581(17) 0.87230(16) 0.82720(16) 0.0521(13) Uani 1 1 d . . . . . H02H H 0.6284 0.8642 0.8487 0.063 Uiso 1 1 calc R U . . . H02I H 0.6124 0.8712 0.8020 0.063 Uiso 1 1 calc R U . . . C02W C 0.64130(16) 0.84127(16) 0.58865(16) 0.0501(12) Uani 1 1 d . . . . . C02X C 0.68292(15) 0.62918(18) 0.87379(15) 0.0513(13) Uani 1 1 d . . . . . H02X H 0.7031 0.6480 0.8867 0.062 Uiso 1 1 calc R U . . . C02Z C 0.59238(14) 0.54423(16) 0.81593(15) 0.0451(11) Uani 1 1 d . . . . . H02J H 0.5796 0.5388 0.8337 0.054 Uiso 1 1 calc R U . . . H02K H 0.5733 0.5571 0.7916 0.054 Uiso 1 1 calc R U . . . C5 C 0.5111(5) 0.4339(6) 0.5224(5) 0.176(5) Uani 1 1 d . U . . . C03A C 0.71361(16) 0.77995(16) 0.82370(16) 0.0527(13) Uani 1 1 d . . . . . H03A H 0.7302 0.7589 0.8228 0.063 Uiso 1 1 calc R U . . . C03B C 0.67264(15) 0.60364(18) 0.89710(15) 0.0530(13) Uani 1 1 d . . . . . C03C C 0.74498(16) 0.68161(17) 0.72091(16) 0.0520(13) Uani 1 1 d . . . . . H03B H 0.7249 0.7029 0.7116 0.062 Uiso 1 1 calc R U . . . H03C H 0.7700 0.6956 0.7292 0.062 Uiso 1 1 calc R U . . . C03D C 0.49440(17) 0.39002(17) 0.65730(17) 0.0576(14) Uani 1 1 d . . . . . H03D H 0.4698 0.3776 0.6461 0.069 Uiso 1 1 calc R U . . . C03F C 0.65851(15) 0.59409(16) 0.60679(16) 0.0483(12) Uani 1 1 d . . . . . H03E H 0.6614 0.5719 0.5902 0.058 Uiso 1 1 calc R U . . . H03F H 0.6499 0.5819 0.6260 0.058 Uiso 1 1 calc R U . . . C03G C 0.44961(17) 1.0386(2) 0.61041(17) 0.0613(15) Uani 1 1 d . . . . . C03H C 0.68825(14) 0.82774(16) 0.69978(15) 0.0478(12) Uani 1 1 d . . . . . C03I C 0.74425(15) 0.79053(16) 0.74367(17) 0.0525(13) Uani 1 1 d . . . . . H03I H 0.7556 0.7712 0.7643 0.063 Uiso 1 1 calc R U . . . C03J C 0.69271(18) 0.87692(17) 0.64756(17) 0.0578(14) Uani 1 1 d . . . . . H03G H 0.7123 0.8975 0.6499 0.069 Uiso 1 1 calc R U . . . H03H H 0.6710 0.8912 0.6497 0.069 Uiso 1 1 calc R U . . . C03K C 0.50497(15) 0.97980(17) 0.65178(15) 0.0500(12) Uani 1 1 d . . . . . C03L C 0.46790(16) 0.87255(17) 0.60978(18) 0.0587(14) Uani 1 1 d . . . . . C03M C 0.74882(16) 0.83626(19) 0.6968(2) 0.0615(15) Uani 1 1 d . . . . . H03M H 0.7641 0.8487 0.6853 0.074 Uiso 1 1 calc R U . . . C03N C 0.69253(17) 0.82453(17) 0.86032(16) 0.0562(14) Uani 1 1 d . . . . . H03N H 0.6946 0.8346 0.8851 0.067 Uiso 1 1 calc R U . . . C03O C 0.48426(16) 0.81338(16) 0.57634(17) 0.0539(13) Uani 1 1 d . . . . . H03J H 0.4714 0.7866 0.5711 0.065 Uiso 1 1 calc R U . . . H03K H 0.5061 0.8118 0.6028 0.065 Uiso 1 1 calc R U . . . C03P C 0.59669(19) 0.65846(17) 0.51657(16) 0.0579(14) Uani 1 1 d . . . . . C03Q C 0.63009(16) 0.81806(17) 0.55308(16) 0.0526(13) Uani 1 1 d . . . . . C03R C 0.55937(15) 1.02839(17) 0.66035(15) 0.0499(12) Uani 1 1 d . . . . . H03L H 0.5748 1.0036 0.6627 0.060 Uiso 1 1 calc R U . . . H03O H 0.5628 1.0465 0.6408 0.060 Uiso 1 1 calc R U . . . C03S C 0.45270(16) 0.92961(18) 0.64672(18) 0.0593(14) Uani 1 1 d . . . . . H03P H 0.4306 0.9340 0.6534 0.071 Uiso 1 1 calc R U . . . H03Q H 0.4736 0.9174 0.6702 0.071 Uiso 1 1 calc R U . . . C03T C 0.74468(17) 0.6352(2) 0.82956(16) 0.0626(15) Uani 1 1 d . . . . . H03T H 0.7448 0.6264 0.8540 0.075 Uiso 1 1 calc R U . . . C03U C 0.69192(19) 0.8323(2) 0.55238(18) 0.0648(16) Uani 1 1 d . . . . . C03V C 0.45647(16) 0.84408(17) 0.57883(17) 0.0553(13) Uani 1 1 d . . . . . C03W C 0.41753(16) 0.84362(19) 0.55142(18) 0.0605(15) Uani 1 1 d . . . . . H03W H 0.4095 0.8243 0.5305 0.073 Uiso 1 1 calc R U . . . C03X C 0.62582(16) 0.42905(18) 0.78700(18) 0.0565(14) Uani 1 1 d . . . . . H03X H 0.6330 0.4032 0.7809 0.068 Uiso 1 1 calc R U . . . C03Y C 0.56184(17) 0.38548(17) 0.69341(17) 0.0581(14) Uani 1 1 d . . . . . H03Y H 0.5842 0.3695 0.7068 0.070 Uiso 1 1 calc R U . . . C03Z C 0.43904(17) 0.9995(2) 0.61837(17) 0.0618(15) Uani 1 1 d . . . . . H03Z H 0.4125 0.9934 0.6093 0.074 Uiso 1 1 calc R U . . . C04A C 0.41601(19) 0.4708(2) 0.48032(19) 0.0694(17) Uani 1 1 d . . . . . H04A H 0.4397 0.4836 0.4822 0.104 Uiso 1 1 calc R U . . . H04B H 0.4000 0.4635 0.4526 0.104 Uiso 1 1 calc R U . . . H04C H 0.4223 0.4462 0.4967 0.104 Uiso 1 1 calc R U . . . C04B C 0.63386(18) 0.98853(17) 0.82489(16) 0.0606(15) Uani 1 1 d . . . . . C04C C 0.67853(17) 0.85659(17) 0.60702(16) 0.0557(14) Uani 1 1 d . . . . . C04D C 0.65562(18) 0.81468(18) 0.53591(17) 0.0592(14) Uani 1 1 d . . . . . H04D H 0.6481 0.7997 0.5119 0.071 Uiso 1 1 calc R U . . . C04E C 0.69202(17) 0.6039(2) 0.94268(16) 0.0638(16) Uani 1 1 d . . . . . C04F C 0.78841(18) 0.6424(2) 0.6157(2) 0.0648(15) Uani 1 1 d . . . . . C04G C 0.44464(16) 0.67959(18) 0.52072(18) 0.0606(15) Uani 1 1 d . . . . . C04H C 0.6487(2) 0.4031(2) 0.8570(2) 0.076(2) Uani 1 1 d . . . . . C04I C 0.80940(18) 0.7994(2) 0.7423(2) 0.077(2) Uani 1 1 d . . . . . C04J C 0.3830(2) 0.5383(2) 0.46755(18) 0.0740(18) Uani 1 1 d . . . . . H04E H 0.3665 0.5558 0.4750 0.111 Uiso 1 1 calc R U . . . H04F H 0.3691 0.5299 0.4398 0.111 Uiso 1 1 calc R U . . . H04G H 0.4062 0.5533 0.4707 0.111 Uiso 1 1 calc R U . . . C04K C 0.70296(19) 0.85113(19) 0.58793(19) 0.0654(16) Uani 1 1 d . . . . . H04K H 0.7285 0.8611 0.6006 0.079 Uiso 1 1 calc R U . . . C04L C 0.58027(19) 1.11138(17) 0.73822(19) 0.0669(17) Uani 1 1 d . . . . . C04M C 0.35735(17) 0.4808(2) 0.49241(18) 0.0655(16) Uani 1 1 d . . . . . H04H H 0.3634 0.4563 0.5089 0.098 Uiso 1 1 calc R U . . . H04I H 0.3409 0.4735 0.4648 0.098 Uiso 1 1 calc R U . . . H04J H 0.3439 0.5003 0.5020 0.098 Uiso 1 1 calc R U . . . C9 C 0.7480(2) 0.7764(2) 0.89987(19) 0.080(2) Uani 1 1 d . U . . . C04O C 0.77684(16) 0.6457(2) 0.78751(17) 0.0629(15) Uani 1 1 d . . . . . H04O H 0.7994 0.6439 0.7831 0.075 Uiso 1 1 calc R U . . . C04Q C 0.77789(17) 0.6312(2) 0.82425(18) 0.0733(19) Uani 1 1 d . . . . . C04R C 0.5316(2) 0.8196(2) 0.48958(19) 0.0720(18) Uani 1 1 d . . . . . H04R H 0.5424 0.8201 0.4708 0.086 Uiso 1 1 calc R U . . . C04S C 0.41302(18) 0.6959(2) 0.4812(2) 0.0731(18) Uani 1 1 d . . . . . C04U C 0.6982(2) 0.96602(19) 0.8720(2) 0.083(2) Uani 1 1 d . . . . . C04V C 0.6710(2) 0.99673(19) 0.85311(19) 0.083(2) Uani 1 1 d . . . . . H04V H 0.6783 1.0242 0.8599 0.100 Uiso 1 1 calc R U . . . C04W C 0.49343(18) 0.8302(2) 0.47737(19) 0.0724(18) Uani 1 1 d . . . . . C04X C 0.4200(2) 1.0708(2) 0.5888(2) 0.0787(19) Uani 1 1 d . . . . . C04Y C 0.34793(18) 0.8686(2) 0.52409(19) 0.0717(18) Uani 1 1 d . . . . . C04Z C 0.5867(3) 0.7076(2) 0.46140(19) 0.087(2) Uani 1 1 d . . . . . H04L H 0.5817 0.7098 0.4333 0.130 Uiso 1 1 calc R U . . . H04M H 0.6111 0.7210 0.4777 0.130 Uiso 1 1 calc R U . . . H04N H 0.5659 0.7208 0.4657 0.130 Uiso 1 1 calc R U . . . C05A C 0.8244(2) 0.6204(3) 0.6440(3) 0.087(2) Uani 1 1 d . . . . . H05A H 0.8195 0.5911 0.6425 0.130 Uiso 1 1 calc R U . . . H05B H 0.8313 0.6299 0.6711 0.130 Uiso 1 1 calc R U . . . H05C H 0.8455 0.6260 0.6365 0.130 Uiso 1 1 calc R U . . . C05B C 0.4669(2) 0.8399(3) 0.4340(2) 0.086(2) Uani 1 1 d . . . . . C05C C 0.5743(2) 1.15804(19) 0.7382(2) 0.084(2) Uani 1 1 d . . . . . C05D C 0.8318(2) 0.8398(3) 0.7559(3) 0.116(4) Uani 1 1 d . . . . . H05D H 0.8393 0.8436 0.7844 0.173 Uiso 1 1 calc R U . . . H05E H 0.8154 0.8624 0.7412 0.173 Uiso 1 1 calc R U . . . H05F H 0.8548 0.8389 0.7508 0.173 Uiso 1 1 calc R U . . . C8 C 0.7669(3) 0.8099(3) 0.9286(2) 0.111(3) Uani 1 1 d . U . . . H8A H 0.7849 0.7983 0.9539 0.166 Uiso 1 1 calc R U . . . H8B H 0.7474 0.8257 0.9329 0.166 Uiso 1 1 calc R U . . . H8C H 0.7807 0.8276 0.9179 0.166 Uiso 1 1 calc R U . . . C05F C 0.82420(19) 0.7712(2) 0.7783(3) 0.089(2) Uani 1 1 d . . . . . H05G H 0.8512 0.7647 0.7856 0.134 Uiso 1 1 calc R U . . . H05H H 0.8091 0.7460 0.7718 0.134 Uiso 1 1 calc R U . . . H05I H 0.8218 0.7846 0.8007 0.134 Uiso 1 1 calc R U . . . C05G C 0.6880(3) 0.3906(3) 0.8587(3) 0.115(3) Uani 1 1 d . . . . . H05J H 0.7048 0.4145 0.8649 0.172 Uiso 1 1 calc R U . . . H05K H 0.6846 0.3795 0.8330 0.172 Uiso 1 1 calc R U . . . H05L H 0.6996 0.3700 0.8793 0.172 Uiso 1 1 calc R U . . . C2 C 0.8152(2) 0.6152(4) 0.8569(2) 0.110(3) Uani 1 1 d . U . . . C05J C 0.3788(2) 1.0570(3) 0.5757(3) 0.102(3) Uani 1 1 d . . . . . H05M H 0.3745 1.0496 0.5991 0.153 Uiso 1 1 calc R U . . . H05N H 0.3738 1.0334 0.5582 0.153 Uiso 1 1 calc R U . . . H05O H 0.3613 1.0791 0.5615 0.153 Uiso 1 1 calc R U . . . C05K C 0.7194(2) 0.6408(3) 0.9586(2) 0.090(2) Uani 1 1 d . . . . . H05P H 0.7045 0.6660 0.9514 0.135 Uiso 1 1 calc R U . . . H05Q H 0.7380 0.6407 0.9470 0.135 Uiso 1 1 calc R U . . . H05R H 0.7330 0.6390 0.9876 0.135 Uiso 1 1 calc R U . . . C05L C 0.6631(2) 0.6052(4) 0.9598(2) 0.112(3) Uani 1 1 d . . . . . H05S H 0.6763 0.6054 0.9888 0.168 Uiso 1 1 calc R U . . . H05T H 0.6465 0.5812 0.9511 0.168 Uiso 1 1 calc R U . . . H05U H 0.6475 0.6298 0.9506 0.168 Uiso 1 1 calc R U . . . C05M C 0.5464(3) 0.3076(2) 0.7252(3) 0.109(3) Uani 1 1 d . . . . . H05V H 0.5427 0.2787 0.7287 0.164 Uiso 1 1 calc R U . . . H05W H 0.5372 0.3238 0.7416 0.164 Uiso 1 1 calc R U . . . H05X H 0.5738 0.3130 0.7333 0.164 Uiso 1 1 calc R U . . . C05N C 0.7634(3) 0.9410(2) 0.9222(3) 0.117(4) Uani 1 1 d . . . . . H05Y H 0.7539 0.9255 0.9387 0.176 Uiso 1 1 calc R U . . . H H 0.7896 0.9502 0.9386 0.176 Uiso 1 1 calc R U . . . HA H 0.7634 0.9236 0.9008 0.176 Uiso 1 1 calc R U . . . C05O C 0.7375(3) 0.9778(2) 0.9045(3) 0.110(4) Uani 1 1 d . . . . . C05P C 0.7553(2) 0.8014(3) 0.5604(3) 0.094(2) Uani 1 1 d . . . . . H05Z H 0.7681 0.8147 0.5863 0.140 Uiso 1 1 calc R U . . . HB H 0.7734 0.7988 0.5482 0.140 Uiso 1 1 calc R U . . . HC H 0.7465 0.7744 0.5638 0.140 Uiso 1 1 calc R U . . . C05Q C 0.4261(3) 1.1077(2) 0.6166(3) 0.103(3) Uani 1 1 d . . . . . H05 H 0.4080 1.1293 0.6023 0.154 Uiso 1 1 calc R U . . . HD H 0.4524 1.1178 0.6254 0.154 Uiso 1 1 calc R U . . . HE H 0.4219 1.0994 0.6397 0.154 Uiso 1 1 calc R U . . . C05S C 0.5475(3) 0.6461(3) 0.4476(2) 0.095(2) Uani 1 1 d . . . . . H1 H 0.5283 0.6636 0.4508 0.143 Uiso 1 1 calc R U . . . HF H 0.5458 0.6186 0.4568 0.143 Uiso 1 1 calc R U . . . HG H 0.5426 0.6452 0.4195 0.143 Uiso 1 1 calc R U . . . C05T C 0.4029(3) 0.7371(3) 0.4853(3) 0.124(4) Uani 1 1 d . . . . . H2 H 0.3904 0.7379 0.5036 0.186 Uiso 1 1 calc R U . . . HH H 0.3852 0.7476 0.4594 0.186 Uiso 1 1 calc R U . . . HI H 0.4261 0.7539 0.4960 0.186 Uiso 1 1 calc R U . . . C05U C 0.4830(2) 0.3045(2) 0.6670(3) 0.107(3) Uani 1 1 d . . . . . H3 H 0.4828 0.2756 0.6734 0.160 Uiso 1 1 calc R U . . . HJ H 0.4700 0.3082 0.6382 0.160 Uiso 1 1 calc R U . . . HK H 0.4697 0.3202 0.6798 0.160 Uiso 1 1 calc R U . . . C05W C 0.5456(4) 0.2988(2) 0.6599(3) 0.123(4) Uani 1 1 d . . . . . H4 H 0.5727 0.3066 0.6725 0.185 Uiso 1 1 calc R U . . . HL H 0.5344 0.3076 0.6321 0.185 Uiso 1 1 calc R U . . . HM H 0.5434 0.2692 0.6611 0.185 Uiso 1 1 calc R U . . . C05X C 0.5328(3) 1.1686(2) 0.7118(3) 0.096(3) Uani 1 1 d . . . . . H5 H 0.5273 1.1625 0.6841 0.144 Uiso 1 1 calc R U . . . HN H 0.5285 1.1976 0.7144 0.144 Uiso 1 1 calc R U . . . HO H 0.5158 1.1526 0.7198 0.144 Uiso 1 1 calc R U . . . C05Y C 0.5799(3) 1.1744(2) 0.7788(3) 0.114(3) Uani 1 1 d . . . . . H6 H 0.5659 1.1572 0.7897 0.171 Uiso 1 1 calc R U . . . HP H 0.5701 1.2023 0.7759 0.171 Uiso 1 1 calc R U . . . HQ H 0.6073 1.1742 0.7967 0.171 Uiso 1 1 calc R U . . . C06A C 0.7319(4) 0.9974(3) 0.9400(3) 0.143(5) Uani 1 1 d . . . . . H06A H 0.7153 1.0213 0.9306 0.214 Uiso 1 1 calc R U . . . H06B H 0.7569 1.0057 0.9605 0.214 Uiso 1 1 calc R U . . . H06C H 0.7202 0.9776 0.9511 0.214 Uiso 1 1 calc R U . . . C06B C 0.4552(3) 0.8839(3) 0.4322(3) 0.122(4) Uani 1 1 d . . . . . H06D H 0.4400 0.8876 0.4476 0.183 Uiso 1 1 calc R U . . . H06E H 0.4398 0.8917 0.4046 0.183 Uiso 1 1 calc R U . . . H06F H 0.4782 0.9010 0.4434 0.183 Uiso 1 1 calc R U . . . C06D C 0.3392(2) 0.8365(4) 0.4941(3) 0.121(4) Uani 1 1 d . . . . . H06G H 0.3544 0.8123 0.5063 0.182 Uiso 1 1 calc R U . . . H06H H 0.3455 0.8460 0.4726 0.182 Uiso 1 1 calc R U . . . H06I H 0.3118 0.8298 0.4834 0.182 Uiso 1 1 calc R U . . . C06E C 0.7564(3) 1.0074(3) 0.8874(3) 0.146(5) Uani 1 1 d . . . . . H06J H 0.7597 0.9946 0.8653 0.219 Uiso 1 1 calc R U . . . H06K H 0.7815 1.0152 0.9079 0.219 Uiso 1 1 calc R U . . . H06L H 0.7402 1.0316 0.8779 0.219 Uiso 1 1 calc R U . . . C7 C 0.7770(3) 0.7518(4) 0.8937(3) 0.151(5) Uani 1 1 d . U . . . H7A H 0.7882 0.7677 0.8789 0.227 Uiso 1 1 calc R U . . . H7B H 0.7649 0.7273 0.8787 0.227 Uiso 1 1 calc R U . . . H7C H 0.7973 0.7440 0.9195 0.227 Uiso 1 1 calc R U . . . C3 C 0.8445(2) 0.6033(4) 0.8416(3) 0.119(3) Uani 1 1 d . U . . . H3A H 0.8322 0.5867 0.8176 0.179 Uiso 1 1 calc R U . . . H3B H 0.8651 0.5876 0.8620 0.179 Uiso 1 1 calc R U . . . H3C H 0.8553 0.6278 0.8353 0.179 Uiso 1 1 calc R U . . . C06H C 0.4281(3) 0.6931(4) 0.4490(3) 0.134(4) Uani 1 1 d . . . . . H06M H 0.4466 0.6708 0.4552 0.202 Uiso 1 1 calc R U . . . H06N H 0.4406 0.7187 0.4479 0.202 Uiso 1 1 calc R U . . . H06O H 0.4066 0.6880 0.4232 0.202 Uiso 1 1 calc R U . . . C06J C 0.5992(3) 1.1787(2) 0.7233(4) 0.129(4) Uani 1 1 d . . . . . H06P H 0.6260 1.1718 0.7399 0.194 Uiso 1 1 calc R U . . . H06Q H 0.5957 1.2082 0.7240 0.194 Uiso 1 1 calc R U . . . H06R H 0.5925 1.1702 0.6959 0.194 Uiso 1 1 calc R U . . . C06K C 0.3783(3) 0.6691(3) 0.4649(3) 0.140(5) Uani 1 1 d . . . . . H06S H 0.3861 0.6410 0.4636 0.211 Uiso 1 1 calc R U . . . H06T H 0.3610 0.6783 0.4383 0.211 Uiso 1 1 calc R U . . . H06U H 0.3649 0.6704 0.4823 0.211 Uiso 1 1 calc R U . . . C06N C 0.4864(3) 0.8328(4) 0.4063(3) 0.136(4) Uani 1 1 d . . . . . H06V H 0.5076 0.8521 0.4126 0.204 Uiso 1 1 calc R U . . . H06W H 0.4677 0.8366 0.3788 0.204 Uiso 1 1 calc R U . . . H06X H 0.4964 0.8049 0.4098 0.204 Uiso 1 1 calc R U . . . C06Q C 0.4992(4) 0.4097(4) 0.4902(4) 0.138(4) Uani 1 1 d . . . . . H06Y H 0.4959 0.4259 0.4669 0.207 Uiso 1 1 calc R U . . . HR H 0.4747 0.3972 0.4861 0.207 Uiso 1 1 calc R U . . . HS H 0.5183 0.3884 0.4943 0.207 Uiso 1 1 calc R U . . . C6 C 0.7262(3) 0.7524(4) 0.9199(3) 0.148(5) Uani 1 1 d . U . . . H6A H 0.7180 0.7261 0.9067 0.221 Uiso 1 1 calc R U . . . H6B H 0.7036 0.7679 0.9177 0.221 Uiso 1 1 calc R U . . . H6C H 0.7431 0.7481 0.9480 0.221 Uiso 1 1 calc R U . . . C06T C 0.3234(2) 0.8654(5) 0.5467(3) 0.155(6) Uani 1 1 d . . . . . H06Z H 0.2997 0.8508 0.5305 0.233 Uiso 1 1 calc R U . . . HT H 0.3171 0.8926 0.5527 0.233 Uiso 1 1 calc R U . . . HU H 0.3374 0.8505 0.5715 0.233 Uiso 1 1 calc R U . . . C1 C 0.8292(3) 0.6466(5) 0.8886(3) 0.176(6) Uani 1 1 d . U . . . H1A H 0.8394 0.6698 0.8796 0.264 Uiso 1 1 calc R U . . . H1B H 0.8495 0.6351 0.9126 0.264 Uiso 1 1 calc R U . . . H1C H 0.8079 0.6557 0.8946 0.264 Uiso 1 1 calc R U . . . C06W C 0.4312(3) 0.8118(4) 0.4204(3) 0.157(6) Uani 1 1 d . . . . . H06 H 0.4395 0.7833 0.4233 0.235 Uiso 1 1 calc R U . . . HV H 0.4144 0.8173 0.3926 0.235 Uiso 1 1 calc R U . . . HW H 0.4173 0.8169 0.4368 0.235 Uiso 1 1 calc R U . . . C4 C 0.8057(3) 0.5778(4) 0.8771(4) 0.155(5) Uani 1 1 d . U . . . H4A H 0.7883 0.5862 0.8888 0.233 Uiso 1 1 calc R U . . . H4B H 0.8294 0.5670 0.8979 0.233 Uiso 1 1 calc R U . . . H4C H 0.7934 0.5566 0.8572 0.233 Uiso 1 1 calc R U . . . C016 C 0.5000 0.51177(19) 0.7500 0.0369(14) Uani 1 2 d S T P . . C017 C 0.5000 0.5579(2) 0.7500 0.0393(15) Uani 1 2 d S T P . . C018 C 0.63734(13) 0.73716(14) 0.65277(13) 0.0386(10) Uani 1 1 d . . . . . C019 C 0.60868(13) 0.73662(14) 0.67245(13) 0.0375(10) Uani 1 1 d . . . . . C020 C 0.68603(14) 0.79533(15) 0.78790(15) 0.0472(12) Uani 1 1 d . . . . . C021 C 0.53941(15) 0.80873(16) 0.55678(15) 0.0506(12) Uani 1 1 d . . . . . C022 C 0.55187(14) 0.69597(15) 0.58405(15) 0.0460(11) Uani 1 1 d . . . . . H02M H 0.5507 0.7244 0.5749 0.055 Uiso 1 1 calc R U . . . H02N H 0.5636 0.6964 0.6134 0.055 Uiso 1 1 calc R U . . . C023 C 0.62848(14) 0.62367(15) 0.58063(15) 0.0450(11) Uani 1 1 d . . . . . C024 C 0.68120(15) 0.77825(15) 0.74858(16) 0.0497(12) Uani 1 1 d . . . . . H02O H 0.6537 0.7796 0.7300 0.060 Uiso 1 1 calc R U . . . H02P H 0.6887 0.7492 0.7522 0.060 Uiso 1 1 calc R U . . . C025 C 0.71060(14) 0.66478(15) 0.76462(14) 0.0454(11) Uani 1 1 d . . . . . C026 C 0.5000 0.9658(2) 0.7500 0.0453(16) Uani 1 2 d S T P . . C027 C 0.64970(17) 0.91609(16) 0.83440(15) 0.0519(13) Uani 1 1 d . . . . . C028 C 0.66103(15) 0.82615(15) 0.78893(15) 0.0481(12) Uani 1 1 d . . . . . C029 C 0.51717(15) 1.01661(17) 0.64483(15) 0.0495(12) Uani 1 1 d . . . . . C030 C 0.74410(16) 0.66219(18) 0.75832(16) 0.0534(13) Uani 1 1 d . . . . . C031 C 0.59702(16) 1.04576(16) 0.77226(17) 0.0546(13) Uani 1 1 d . . . . . C032 C 0.44096(16) 0.89964(18) 0.61258(18) 0.0596(14) Uani 1 1 d . . . . . C033 C 0.55532(17) 0.80812(19) 0.52952(16) 0.0603(15) Uani 1 1 d . . . . . C034 C 0.45992(14) 0.45715(15) 0.63852(16) 0.0483(12) Uani 1 1 d . . . . . H03R H 0.4383 0.4377 0.6275 0.058 Uiso 1 1 calc R U . . . H03S H 0.4584 0.4699 0.6619 0.058 Uiso 1 1 calc R U . . . C035 C 0.57484(17) 0.67906(16) 0.53219(15) 0.0539(13) Uani 1 1 d . . . . . H035 H 0.5571 0.6988 0.5160 0.065 Uiso 1 1 calc R U . . . C036 C 0.43690(16) 0.65101(16) 0.54387(16) 0.0527(13) Uani 1 1 d . . . . . H036 H 0.4114 0.6413 0.5352 0.063 Uiso 1 1 calc R U . . . C037 C 0.66545(15) 0.62901(16) 0.83241(15) 0.0473(12) Uani 1 1 d . . . . . C038 C 0.39458(18) 0.49993(18) 0.49469(17) 0.0605(15) Uani 1 1 d . . . . . C040 C 0.70978(16) 0.84684(16) 0.68151(17) 0.0532(13) Uani 1 1 d . . . . . C041 C 0.40313(17) 0.8978(2) 0.5851(2) 0.0667(16) Uani 1 1 d . . . . . H041 H 0.3851 0.9160 0.5876 0.080 Uiso 1 1 calc R U . . . C042 C 0.68636(19) 0.92620(18) 0.86186(17) 0.0676(17) Uani 1 1 d . . . . . H042 H 0.7041 0.9049 0.8742 0.081 Uiso 1 1 calc R U . . . C043 C 0.39053(17) 0.8699(2) 0.55368(18) 0.0630(15) Uani 1 1 d . . . . . C044 C 0.48873(16) 1.04601(18) 0.62354(16) 0.0564(14) Uani 1 1 d . . . . . H044 H 0.4967 1.0717 0.6181 0.068 Uiso 1 1 calc R U . . . C045 C 0.71768(18) 0.79424(17) 0.86035(16) 0.0603(15) Uani 1 1 d . . . . . C046 C 0.6038(2) 1.02213(18) 0.80944(17) 0.0645(16) Uani 1 1 d . . . . . H04P H 0.5790 1.0098 0.8054 0.077 Uiso 1 1 calc R U . . . H04Q H 0.6102 1.0422 0.8311 0.077 Uiso 1 1 calc R U . . . C047 C 0.52676(17) 0.36569(17) 0.67666(18) 0.0594(14) Uani 1 1 d . . . . . C048 C 0.59298(19) 1.08805(18) 0.77246(18) 0.0673(17) Uani 1 1 d . . . . . H048 H 0.5992 1.1013 0.7971 0.081 Uiso 1 1 calc R U . . . C049 C 0.59427(17) 0.79174(18) 0.53812(17) 0.0572(14) Uani 1 1 d . . . . . H04S H 0.5924 0.7787 0.5134 0.069 Uiso 1 1 calc R U . . . H04T H 0.5992 0.7697 0.5578 0.069 Uiso 1 1 calc R U . . . C050 C 0.47974(18) 0.8310(2) 0.5074(2) 0.0684(17) Uani 1 1 d . . . . . H050 H 0.4543 0.8403 0.5002 0.082 Uiso 1 1 calc R U . . . C051 C 0.5241(2) 0.3191(2) 0.6818(2) 0.0764(19) Uani 1 1 d . . . . . C052 C 0.7207(2) 0.8273(2) 0.5333(2) 0.078(2) Uani 1 1 d . . . . . C053 C 0.7753(2) 0.6227(2) 0.5754(2) 0.087(2) Uani 1 1 d . . . . . H7 H 0.7960 0.6240 0.5667 0.131 Uiso 1 1 calc R U . . . HX H 0.7528 0.6372 0.5564 0.131 Uiso 1 1 calc R U . . . HY H 0.7686 0.5943 0.5771 0.131 Uiso 1 1 calc R U . . . C054 C 0.7988(2) 0.6869(2) 0.6133(3) 0.084(2) Uani 1 1 d . . . . . H8 H 0.8039 0.7005 0.6385 0.125 Uiso 1 1 calc R U . . . HZ H 0.7774 0.7005 0.5918 0.125 Uiso 1 1 calc R U . . . H19 H 0.8217 0.6883 0.6081 0.125 Uiso 1 1 calc R U . . . C055 C 0.7015(3) 0.8066(3) 0.4916(2) 0.097(3) Uani 1 1 d . . . . . H9 H 0.7210 0.8018 0.4815 0.146 Uiso 1 1 calc R U . . . H20 H 0.6814 0.8244 0.4732 0.146 Uiso 1 1 calc R U . . . H21 H 0.6902 0.7806 0.4939 0.146 Uiso 1 1 calc R U . . . C056 C 0.6565(2) 0.4185(3) 0.8990(2) 0.090(2) Uani 1 1 d . . . . . H10 H 0.6675 0.3964 0.9182 0.135 Uiso 1 1 calc R U . . . H22 H 0.6323 0.4274 0.8994 0.135 Uiso 1 1 calc R U . . . H23 H 0.6745 0.4413 0.9061 0.135 Uiso 1 1 calc R U . . . C057 C 0.5889(2) 0.6639(2) 0.47270(19) 0.080(2) Uani 1 1 d . . . . . C058 C 0.6131(3) 0.6394(2) 0.4598(2) 0.104(3) Uani 1 1 d . . . . . H11 H 0.6061 0.6444 0.4316 0.156 Uiso 1 1 calc R U . . . H24 H 0.6095 0.6106 0.4638 0.156 Uiso 1 1 calc R U . . . H25 H 0.6401 0.6468 0.4753 0.156 Uiso 1 1 calc R U . . . C060 C 0.6219(3) 0.3678(3) 0.8475(3) 0.113(3) Uani 1 1 d . . . . . H12 H 0.6140 0.3598 0.8198 0.169 Uiso 1 1 calc R U . . . H26 H 0.5993 0.3754 0.8517 0.169 Uiso 1 1 calc R U . . . H27 H 0.6349 0.3449 0.8649 0.169 Uiso 1 1 calc R U . . . C062 C 0.8166(2) 0.7789(3) 0.7089(3) 0.105(3) Uani 1 1 d . . . . . H13 H 0.8104 0.7980 0.6868 0.157 Uiso 1 1 calc R U . . . H28 H 0.8004 0.7547 0.6997 0.157 Uiso 1 1 calc R U . . . H29 H 0.8436 0.7710 0.7189 0.157 Uiso 1 1 calc R U . . . C064 C 0.4250(3) 1.0845(3) 0.5513(3) 0.116(3) Uani 1 1 d . . . . . H14 H 0.4191 1.0617 0.5327 0.174 Uiso 1 1 calc R U . . . H30 H 0.4515 1.0934 0.5590 0.174 Uiso 1 1 calc R U . . . H31 H 0.4075 1.1071 0.5386 0.174 Uiso 1 1 calc R U . . . C065 C 0.7340(3) 0.8688(3) 0.5279(3) 0.102(3) Uani 1 1 d . . . . . H15 H 0.7442 0.8834 0.5533 0.154 Uiso 1 1 calc R U . . . H32 H 0.7123 0.8841 0.5083 0.154 Uiso 1 1 calc R U . . . H33 H 0.7541 0.8662 0.5184 0.154 Uiso 1 1 calc R U . . . C067 C 0.3377(3) 0.9081(4) 0.5003(3) 0.140(4) Uani 1 1 d . . . . . H16 H 0.3516 0.9094 0.4834 0.210 Uiso 1 1 calc R U . . . H34 H 0.3450 0.9313 0.5185 0.210 Uiso 1 1 calc R U . . . H35 H 0.3101 0.9089 0.4836 0.210 Uiso 1 1 calc R U . . . C069 C 0.7168(3) 0.5656(3) 0.9571(2) 0.125(4) Uani 1 1 d . . . . . H17 H 0.7332 0.5629 0.9429 0.188 Uiso 1 1 calc R U . . . H36 H 0.7002 0.5417 0.9519 0.188 Uiso 1 1 calc R U . . . H37 H 0.7329 0.5678 0.9856 0.188 Uiso 1 1 calc R U . . . N05Z N 0.6975(3) 0.6988(3) 0.5272(3) 0.122(3) Uani 1 1 d . . . . . C05I C 0.6846(3) 0.7207(3) 0.5892(3) 0.093(2) Uani 1 1 d . . . . . H18 H 0.6574 0.7274 0.5801 0.140 Uiso 1 1 calc R U . . . H38 H 0.7002 0.7444 0.6021 0.140 Uiso 1 1 calc R U . . . H39 H 0.6912 0.6981 0.6081 0.140 Uiso 1 1 calc R U . . . C068 C 0.6921(3) 0.7089(3) 0.5556(3) 0.097(3) Uani 1 1 d . . . . . Na1 Na 0.5355(4) 0.4991(3) 0.6016(4) 0.152(4) Uani 0.5 1 d . U P A 1 Na1A Na 0.5652(2) 0.49976(17) 0.6175(2) 0.0858(19) Uani 0.5 1 d . . P A 2 O1 O 0.6164(4) 0.4755(4) 0.6320(3) 0.196(4) Uani 1 1 d . U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti1 0.0420(4) 0.0403(4) 0.0359(4) -0.0008(3) 0.0142(4) -0.0065(3) Ti2 0.0360(4) 0.0420(4) 0.0347(4) -0.0003(3) 0.0128(3) -0.0034(3) Ti3 0.0402(4) 0.0488(5) 0.0361(4) 0.0022(4) 0.0122(4) -0.0063(4) Ti4 0.0460(5) 0.0405(5) 0.0368(4) -0.0013(3) 0.0127(4) -0.0002(4) Ti5 0.0438(5) 0.0488(5) 0.0347(4) 0.0013(4) 0.0125(4) -0.0084(4) Ti6 0.0451(5) 0.0460(5) 0.0394(5) -0.0029(4) 0.0122(4) 0.0001(4) Ti7 0.0477(5) 0.0431(5) 0.0431(5) -0.0028(4) 0.0150(4) 0.0027(4) Ti8 0.0451(5) 0.0482(5) 0.0441(5) -0.0049(4) 0.0087(4) 0.0044(4) O0A 0.0419(17) 0.0457(18) 0.0369(17) -0.0039(14) 0.0122(14) -0.0027(14) O0B 0.0475(18) 0.0401(18) 0.0405(17) -0.0008(14) 0.0232(15) -0.0015(14) O0C 0.0425(17) 0.0381(16) 0.0422(17) -0.0002(14) 0.0191(15) 0.0020(13) O0D 0.0440(17) 0.0457(18) 0.0356(17) -0.0048(14) 0.0182(14) -0.0052(14) O00E 0.0392(16) 0.0417(17) 0.0374(17) 0.0017(13) 0.0127(14) -0.0033(13) O00F 0.0438(17) 0.0466(18) 0.0330(16) -0.0021(14) 0.0122(14) -0.0046(14) O00G 0.0436(18) 0.0459(18) 0.0415(18) -0.0034(14) 0.0074(15) 0.0045(14) O00H 0.0455(18) 0.0485(19) 0.0389(18) -0.0045(14) 0.0134(15) -0.0082(15) O00I 0.0430(17) 0.0406(18) 0.0431(18) 0.0007(14) 0.0205(15) -0.0058(13) O00J 0.0471(18) 0.0461(18) 0.0390(18) 0.0011(14) 0.0142(15) -0.0099(14) O00K 0.0403(17) 0.0434(18) 0.0403(17) -0.0027(14) 0.0141(14) -0.0007(13) O00L 0.0440(18) 0.0475(19) 0.0380(17) -0.0044(14) 0.0146(15) -0.0016(14) O00M 0.0417(17) 0.0466(19) 0.0396(18) -0.0027(14) 0.0185(14) -0.0031(14) O00N 0.0438(18) 0.0519(19) 0.0380(17) 0.0009(14) 0.0134(15) -0.0122(15) O00O 0.0447(18) 0.0515(19) 0.0432(19) 0.0062(15) 0.0177(15) -0.0022(15) O00P 0.0488(19) 0.0452(18) 0.0364(17) -0.0008(14) 0.0149(15) -0.0086(14) O00Q 0.056(2) 0.050(2) 0.0404(19) 0.0058(15) 0.0138(16) 0.0093(16) O00R 0.0440(18) 0.0485(19) 0.0439(19) 0.0006(15) 0.0144(15) -0.0001(15) O00S 0.0472(19) 0.0478(19) 0.0418(18) -0.0019(15) 0.0138(15) 0.0004(15) O00T 0.055(2) 0.056(2) 0.0326(17) -0.0010(15) 0.0129(15) -0.0072(16) O00U 0.056(2) 0.0427(18) 0.055(2) 0.0010(16) 0.0256(18) -0.0017(16) O00V 0.053(2) 0.0434(19) 0.056(2) -0.0007(16) 0.0179(18) 0.0020(16) O00W 0.063(2) 0.048(2) 0.044(2) -0.0006(15) 0.0162(18) 0.0001(16) O00X 0.061(2) 0.049(2) 0.0416(19) 0.0001(15) 0.0169(17) -0.0072(16) O00Y 0.054(2) 0.056(2) 0.0428(19) -0.0047(16) 0.0120(16) 0.0065(17) O00Z 0.045(2) 0.053(2) 0.064(2) -0.0073(18) 0.0080(18) 0.0015(16) O6 0.093(3) 0.075(3) 0.054(2) 0.007(2) 0.022(2) 0.023(2) O09 0.0468(18) 0.0366(16) 0.0374(17) 0.0001(13) 0.0180(14) 0.0041(13) O010 0.081(3) 0.059(2) 0.0388(19) -0.0042(16) 0.0203(19) -0.0083(19) O011 0.060(2) 0.057(2) 0.049(2) 0.0020(17) 0.0234(18) 0.0005(17) O012 0.054(2) 0.055(2) 0.084(3) -0.012(2) 0.018(2) -0.0100(18) O013 0.052(2) 0.080(3) 0.062(2) 0.009(2) 0.0243(19) 0.0045(19) O014 0.056(2) 0.053(2) 0.050(2) -0.0080(16) 0.0121(17) 0.0097(17) O015 0.057(2) 0.067(2) 0.065(3) 0.005(2) 0.018(2) -0.0016(19) N2 0.172(7) 0.216(8) 0.181(8) -0.015(6) 0.086(6) -0.041(6) C01A 0.050(4) 0.038(4) 0.037(4) 0.000 0.007(3) 0.000 C01B 0.033(2) 0.045(3) 0.047(3) -0.006(2) 0.013(2) -0.0033(19) C01C 0.033(2) 0.052(3) 0.038(2) 0.002(2) 0.013(2) 0.001(2) C01D 0.031(2) 0.046(3) 0.043(3) 0.003(2) 0.012(2) 0.0007(19) C01E 0.047(3) 0.043(3) 0.043(3) 0.000(2) 0.021(2) 0.004(2) C01G 0.055(3) 0.043(3) 0.048(3) -0.005(2) 0.025(2) 0.001(2) C01H 0.045(3) 0.040(2) 0.041(3) -0.003(2) 0.013(2) -0.001(2) C01I 0.044(3) 0.043(3) 0.048(3) -0.001(2) 0.018(2) -0.002(2) C01J 0.051(3) 0.054(3) 0.037(3) -0.010(2) 0.013(2) -0.010(2) C01K 0.042(3) 0.059(3) 0.041(3) 0.008(2) 0.012(2) 0.000(2) C01L 0.048(3) 0.039(2) 0.040(3) -0.003(2) 0.012(2) -0.005(2) C01M 0.046(3) 0.034(2) 0.049(3) 0.000(2) 0.018(2) 0.0006(19) C01N 0.045(3) 0.048(3) 0.047(3) -0.001(2) 0.016(2) 0.006(2) C01P 0.031(2) 0.054(3) 0.043(3) 0.008(2) 0.011(2) -0.001(2) C01Q 0.043(3) 0.041(3) 0.050(3) -0.004(2) 0.012(2) -0.001(2) C01R 0.042(3) 0.050(3) 0.046(3) -0.006(2) 0.011(2) 0.004(2) C01S 0.036(2) 0.073(4) 0.042(3) 0.011(2) 0.011(2) -0.001(2) C01T 0.052(3) 0.041(3) 0.039(3) -0.006(2) 0.015(2) -0.012(2) C01U 0.054(3) 0.046(3) 0.040(3) 0.004(2) 0.013(2) -0.001(2) C01V 0.047(3) 0.047(3) 0.050(3) -0.002(2) 0.017(2) 0.001(2) C01W 0.052(3) 0.043(3) 0.036(2) -0.009(2) 0.018(2) -0.019(2) C01X 0.039(2) 0.056(3) 0.037(3) -0.004(2) 0.009(2) 0.001(2) C01Y 0.041(3) 0.059(3) 0.035(3) -0.003(2) 0.013(2) -0.005(2) C01Z 0.048(3) 0.047(3) 0.041(3) -0.004(2) 0.013(2) -0.005(2) C02A 0.052(3) 0.050(3) 0.043(3) -0.005(2) 0.020(2) -0.007(2) C02B 0.034(2) 0.055(3) 0.045(3) 0.005(2) 0.012(2) -0.004(2) C02C 0.042(3) 0.051(3) 0.047(3) -0.002(2) 0.018(2) -0.011(2) C02D 0.044(3) 0.043(3) 0.047(3) 0.000(2) 0.015(2) -0.001(2) C02E 0.056(3) 0.052(3) 0.036(3) -0.004(2) 0.008(2) -0.001(2) C02F 0.042(3) 0.047(3) 0.045(3) 0.001(2) 0.010(2) 0.005(2) C02G 0.055(3) 0.065(4) 0.050(3) 0.018(3) 0.023(3) 0.006(3) C02H 0.038(2) 0.045(3) 0.050(3) 0.003(2) 0.013(2) -0.002(2) C02J 0.053(3) 0.047(3) 0.049(3) 0.005(2) 0.010(2) -0.001(2) C02K 0.041(3) 0.048(3) 0.045(3) -0.001(2) 0.011(2) -0.004(2) C02L 0.055(3) 0.054(3) 0.051(3) 0.003(2) 0.022(3) -0.004(2) C02M 0.046(3) 0.043(3) 0.042(3) -0.004(2) 0.015(2) -0.004(2) C02N 0.055(3) 0.050(3) 0.057(3) 0.002(2) 0.030(3) 0.004(2) C02O 0.052(3) 0.060(3) 0.046(3) -0.005(2) 0.012(2) 0.006(2) C02P 0.042(3) 0.045(3) 0.047(3) -0.010(2) 0.014(2) 0.000(2) C02Q 0.043(3) 0.064(3) 0.064(4) -0.015(3) 0.017(3) -0.012(3) C02R 0.068(3) 0.048(3) 0.045(3) -0.005(2) 0.025(3) -0.010(2) C02S 0.047(3) 0.049(3) 0.051(3) 0.000(2) 0.021(2) 0.007(2) C02T 0.068(4) 0.054(3) 0.050(3) 0.010(3) 0.013(3) -0.012(3) C02U 0.061(3) 0.051(3) 0.044(3) 0.007(2) 0.014(3) -0.005(2) C02V 0.066(3) 0.051(3) 0.039(3) -0.002(2) 0.023(3) -0.001(2) C02W 0.057(3) 0.048(3) 0.046(3) 0.003(2) 0.023(3) -0.001(2) C02X 0.041(3) 0.067(3) 0.042(3) -0.007(2) 0.014(2) -0.004(2) C02Z 0.038(2) 0.057(3) 0.039(3) 0.002(2) 0.015(2) -0.004(2) C5 0.160(9) 0.212(11) 0.167(10) -0.029(8) 0.080(8) -0.038(8) C03A 0.055(3) 0.049(3) 0.046(3) -0.002(2) 0.013(2) -0.002(2) C03B 0.045(3) 0.072(4) 0.038(3) -0.001(2) 0.014(2) -0.001(2) C03C 0.057(3) 0.054(3) 0.051(3) -0.012(2) 0.029(3) -0.019(2) C03D 0.059(3) 0.053(3) 0.052(3) 0.001(2) 0.015(3) -0.001(3) C03F 0.054(3) 0.047(3) 0.046(3) -0.005(2) 0.024(2) -0.006(2) C03G 0.060(3) 0.072(4) 0.047(3) 0.006(3) 0.017(3) 0.011(3) C03H 0.040(3) 0.058(3) 0.042(3) -0.010(2) 0.015(2) -0.006(2) C03I 0.045(3) 0.047(3) 0.059(3) -0.008(2) 0.015(2) -0.004(2) C03J 0.066(3) 0.051(3) 0.060(3) -0.013(3) 0.029(3) -0.019(3) C03K 0.046(3) 0.056(3) 0.040(3) -0.005(2) 0.011(2) 0.010(2) C03L 0.044(3) 0.056(3) 0.061(3) -0.002(3) 0.007(3) 0.002(2) C03M 0.047(3) 0.067(4) 0.077(4) -0.011(3) 0.033(3) -0.012(3) C03N 0.073(4) 0.053(3) 0.038(3) 0.005(2) 0.020(3) 0.003(3) C03O 0.053(3) 0.044(3) 0.056(3) 0.001(2) 0.015(3) -0.009(2) C03P 0.081(4) 0.054(3) 0.039(3) -0.005(2) 0.025(3) -0.011(3) C03Q 0.058(3) 0.056(3) 0.042(3) 0.000(2) 0.019(2) -0.008(2) C03R 0.056(3) 0.054(3) 0.037(3) 0.005(2) 0.017(2) 0.000(2) C03S 0.047(3) 0.069(4) 0.055(3) -0.006(3) 0.016(3) 0.003(3) C03T 0.056(3) 0.092(4) 0.034(3) 0.001(3) 0.014(2) -0.004(3) C03U 0.077(4) 0.076(4) 0.050(3) -0.007(3) 0.035(3) -0.019(3) C03V 0.047(3) 0.055(3) 0.056(3) 0.000(3) 0.015(3) -0.005(2) C03W 0.047(3) 0.066(4) 0.057(3) -0.011(3) 0.010(3) -0.006(3) C03X 0.050(3) 0.056(3) 0.061(4) 0.008(3) 0.021(3) 0.005(2) C03Y 0.056(3) 0.055(3) 0.053(3) 0.000(3) 0.014(3) 0.011(3) C03Z 0.049(3) 0.078(4) 0.051(3) 0.000(3) 0.014(3) 0.010(3) C04A 0.066(4) 0.071(4) 0.057(4) -0.018(3) 0.012(3) 0.002(3) C04B 0.076(4) 0.050(3) 0.043(3) 0.004(2) 0.012(3) 0.008(3) C04C 0.062(3) 0.055(3) 0.048(3) -0.001(2) 0.021(3) -0.018(3) C04D 0.071(4) 0.065(4) 0.049(3) -0.013(3) 0.032(3) -0.020(3) C04E 0.052(3) 0.096(5) 0.036(3) 0.002(3) 0.011(2) -0.018(3) C04F 0.063(4) 0.073(4) 0.072(4) -0.008(3) 0.042(3) -0.004(3) C04G 0.051(3) 0.058(3) 0.057(3) 0.003(3) 0.007(3) -0.001(3) C04H 0.069(4) 0.088(5) 0.065(4) 0.038(4) 0.022(3) 0.029(4) C04I 0.051(3) 0.071(4) 0.109(6) -0.011(4) 0.034(4) -0.010(3) C04J 0.088(5) 0.075(4) 0.041(3) 0.003(3) 0.009(3) -0.001(3) C04K 0.072(4) 0.064(4) 0.065(4) -0.014(3) 0.033(3) -0.025(3) C04L 0.077(4) 0.044(3) 0.058(4) -0.003(3) 0.007(3) 0.000(3) C04M 0.054(3) 0.072(4) 0.052(3) -0.011(3) 0.004(3) -0.003(3) C9 0.089(5) 0.071(4) 0.050(3) 0.008(3) 0.002(3) 0.013(3) C04O 0.040(3) 0.097(5) 0.046(3) -0.007(3) 0.012(2) -0.005(3) C04Q 0.049(3) 0.119(6) 0.043(3) -0.009(3) 0.011(3) 0.009(3) C04R 0.075(4) 0.084(4) 0.049(3) 0.010(3) 0.018(3) -0.009(3) C04S 0.056(4) 0.071(4) 0.069(4) 0.012(3) 0.004(3) -0.001(3) C04U 0.089(5) 0.053(4) 0.059(4) 0.006(3) -0.015(3) -0.004(3) C04V 0.101(5) 0.049(3) 0.054(4) 0.000(3) -0.012(3) -0.008(3) C04W 0.058(4) 0.088(5) 0.058(4) 0.019(3) 0.012(3) -0.011(3) C04X 0.069(4) 0.086(5) 0.075(4) 0.021(4) 0.023(4) 0.021(4) C04Y 0.049(3) 0.097(5) 0.055(4) -0.011(3) 0.009(3) 0.002(3) C04Z 0.141(7) 0.084(5) 0.046(4) -0.003(3) 0.050(4) 0.000(5) C05A 0.065(4) 0.102(6) 0.099(6) -0.009(4) 0.041(4) 0.018(4) C05B 0.070(4) 0.112(6) 0.065(4) 0.028(4) 0.018(4) -0.010(4) C05C 0.108(6) 0.045(3) 0.071(4) -0.001(3) 0.009(4) -0.001(3) C05D 0.043(4) 0.089(5) 0.178(10) 0.016(6) 0.011(5) -0.022(4) C8 0.105(6) 0.111(6) 0.065(5) -0.017(4) -0.015(4) 0.022(5) C05F 0.048(3) 0.089(5) 0.106(6) -0.009(4) 0.008(4) -0.002(3) C05G 0.101(6) 0.150(8) 0.098(6) 0.064(6) 0.047(5) 0.072(6) C2 0.062(4) 0.207(9) 0.054(4) 0.005(5) 0.017(3) 0.034(5) C05J 0.076(5) 0.117(7) 0.104(6) 0.047(5) 0.031(5) 0.044(5) C05K 0.084(5) 0.116(6) 0.047(4) -0.017(4) 0.007(3) -0.017(4) C05L 0.075(5) 0.220(11) 0.037(3) -0.018(5) 0.019(3) -0.031(6) C05M 0.120(7) 0.068(5) 0.096(6) 0.031(4) 0.002(5) 0.001(4) C05N 0.100(6) 0.074(5) 0.100(6) 0.006(4) -0.033(5) 0.004(4) C05O 0.110(6) 0.054(4) 0.093(6) 0.012(4) -0.030(5) -0.014(4) C05P 0.082(5) 0.114(6) 0.090(6) -0.033(5) 0.041(4) -0.017(5) C05Q 0.107(6) 0.078(5) 0.118(7) 0.018(5) 0.043(5) 0.031(5) C05S 0.111(6) 0.101(6) 0.057(4) -0.015(4) 0.018(4) -0.012(5) C05T 0.124(8) 0.099(6) 0.100(7) 0.010(5) 0.000(6) 0.042(6) C05U 0.101(6) 0.058(4) 0.113(7) 0.022(4) -0.002(5) -0.021(4) C05W 0.184(11) 0.051(4) 0.146(9) -0.004(5) 0.079(8) 0.017(5) C05X 0.121(7) 0.070(5) 0.087(5) -0.005(4) 0.034(5) 0.021(4) C05Y 0.152(9) 0.064(5) 0.092(6) -0.012(4) 0.019(6) 0.018(5) C06A 0.181(11) 0.095(6) 0.066(5) -0.001(5) -0.032(6) -0.018(7) C06B 0.098(6) 0.121(8) 0.136(9) 0.050(7) 0.039(6) 0.007(6) C06D 0.056(4) 0.190(10) 0.087(6) -0.049(6) 0.000(4) 0.000(5) C06E 0.109(7) 0.082(6) 0.141(9) 0.025(6) -0.051(6) -0.025(5) C7 0.163(9) 0.165(9) 0.060(5) -0.009(5) -0.018(5) 0.102(7) C3 0.066(5) 0.202(10) 0.076(5) 0.007(6) 0.017(4) 0.042(6) C06H 0.106(7) 0.212(12) 0.062(5) 0.040(6) 0.013(5) 0.019(7) C06J 0.152(9) 0.048(4) 0.186(11) 0.007(5) 0.069(8) -0.019(5) C06K 0.112(7) 0.126(8) 0.094(6) 0.036(6) -0.044(5) -0.037(6) C06N 0.125(8) 0.212(12) 0.059(5) 0.041(6) 0.028(5) -0.011(8) C06Q 0.148(10) 0.155(10) 0.129(9) -0.047(8) 0.076(8) 0.014(8) C6 0.139(8) 0.148(8) 0.096(7) 0.068(6) -0.009(6) -0.004(7) C06T 0.049(4) 0.312(17) 0.089(6) -0.053(9) 0.013(4) -0.041(7) C1 0.119(8) 0.260(13) 0.080(6) -0.060(8) -0.025(6) 0.057(9) C06W 0.147(9) 0.193(12) 0.072(6) 0.033(7) -0.010(6) -0.081(9) C4 0.104(7) 0.212(11) 0.125(8) 0.083(8) 0.025(6) 0.063(7) C016 0.028(3) 0.040(3) 0.033(3) 0.000 0.004(3) 0.000 C017 0.032(3) 0.040(3) 0.035(3) 0.000 0.004(3) 0.000 C018 0.040(2) 0.041(3) 0.033(2) -0.0037(19) 0.0139(19) -0.005(2) C019 0.039(2) 0.045(3) 0.027(2) -0.0068(19) 0.0125(19) -0.005(2) C020 0.047(3) 0.040(3) 0.046(3) 0.001(2) 0.011(2) -0.003(2) C021 0.054(3) 0.050(3) 0.040(3) -0.002(2) 0.012(2) -0.009(2) C022 0.052(3) 0.041(3) 0.038(3) 0.000(2) 0.012(2) -0.006(2) C023 0.050(3) 0.042(3) 0.041(3) -0.009(2) 0.018(2) -0.011(2) C024 0.050(3) 0.040(3) 0.050(3) -0.005(2) 0.012(2) -0.003(2) C025 0.047(3) 0.048(3) 0.037(3) -0.008(2) 0.013(2) -0.014(2) C026 0.050(4) 0.045(4) 0.039(4) 0.000 0.017(3) 0.000 C027 0.066(3) 0.044(3) 0.039(3) -0.002(2) 0.016(2) 0.000(2) C028 0.053(3) 0.044(3) 0.041(3) 0.001(2) 0.014(2) -0.003(2) C029 0.051(3) 0.055(3) 0.037(3) -0.002(2) 0.014(2) 0.007(2) C030 0.053(3) 0.067(3) 0.041(3) -0.012(2) 0.020(2) -0.020(3) C031 0.056(3) 0.048(3) 0.051(3) -0.003(2) 0.014(3) 0.002(2) C032 0.045(3) 0.066(4) 0.063(4) -0.011(3) 0.017(3) 0.003(3) C033 0.061(3) 0.074(4) 0.039(3) -0.003(3) 0.015(3) -0.013(3) C034 0.044(3) 0.045(3) 0.050(3) 0.003(2) 0.014(2) -0.007(2) C035 0.066(3) 0.048(3) 0.038(3) -0.002(2) 0.013(2) -0.008(2) C036 0.049(3) 0.051(3) 0.048(3) 0.003(2) 0.010(2) -0.004(2) C037 0.048(3) 0.056(3) 0.037(3) -0.002(2) 0.018(2) -0.003(2) C038 0.066(4) 0.056(3) 0.043(3) -0.007(2) 0.008(3) 0.002(3) C040 0.052(3) 0.046(3) 0.056(3) -0.014(2) 0.017(3) -0.014(2) C041 0.045(3) 0.074(4) 0.072(4) -0.010(3) 0.016(3) 0.001(3) C042 0.074(4) 0.054(3) 0.048(3) 0.005(3) 0.000(3) 0.012(3) C043 0.049(3) 0.078(4) 0.052(3) -0.004(3) 0.011(3) -0.003(3) C044 0.058(3) 0.058(3) 0.046(3) 0.012(2) 0.014(3) 0.014(3) C045 0.067(4) 0.053(3) 0.042(3) -0.002(2) 0.005(3) -0.005(3) C046 0.088(4) 0.055(3) 0.043(3) -0.006(2) 0.019(3) 0.003(3) C047 0.062(3) 0.050(3) 0.056(3) -0.004(3) 0.014(3) -0.002(3) C048 0.082(4) 0.050(3) 0.046(3) -0.007(2) 0.004(3) 0.009(3) C049 0.068(4) 0.056(3) 0.045(3) -0.004(2) 0.021(3) -0.012(3) C050 0.052(3) 0.077(4) 0.066(4) 0.015(3) 0.016(3) -0.006(3) C051 0.083(5) 0.055(4) 0.070(4) 0.001(3) 0.012(4) -0.001(3) C052 0.076(4) 0.097(5) 0.066(4) -0.017(4) 0.035(4) -0.035(4) C053 0.102(6) 0.095(5) 0.098(6) -0.013(4) 0.074(5) -0.007(4) C054 0.103(6) 0.069(4) 0.110(6) 0.002(4) 0.076(5) -0.006(4) C055 0.120(6) 0.118(6) 0.087(5) -0.039(5) 0.076(5) -0.050(5) C056 0.077(5) 0.114(6) 0.072(5) 0.047(4) 0.024(4) 0.028(4) C057 0.120(6) 0.077(4) 0.048(4) 0.008(3) 0.040(4) 0.008(4) C058 0.193(10) 0.079(5) 0.062(4) -0.005(4) 0.075(6) 0.006(5) C060 0.139(8) 0.084(6) 0.119(7) 0.047(5) 0.058(6) 0.024(5) C062 0.083(5) 0.123(7) 0.127(8) -0.001(6) 0.062(5) 0.013(5) C064 0.104(6) 0.154(9) 0.078(5) 0.049(6) 0.026(5) 0.050(6) C065 0.130(7) 0.121(7) 0.087(5) -0.034(5) 0.077(6) -0.065(6) C067 0.081(6) 0.173(11) 0.121(8) 0.035(8) -0.002(6) 0.008(6) C069 0.136(8) 0.134(8) 0.056(5) 0.007(5) -0.009(5) 0.038(7) N05Z 0.141(7) 0.138(7) 0.111(6) -0.004(5) 0.077(6) -0.009(6) C05I 0.118(6) 0.086(5) 0.092(6) 0.015(4) 0.060(5) 0.026(5) C068 0.110(6) 0.105(6) 0.099(6) -0.018(5) 0.064(6) -0.016(5) Na1 0.194(8) 0.132(6) 0.141(7) -0.011(5) 0.083(6) -0.031(6) Na1A 0.138(6) 0.059(3) 0.103(5) 0.021(3) 0.092(5) 0.017(4) O1 0.253(8) 0.223(8) 0.140(6) -0.016(6) 0.110(6) -0.036(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 Ti3 3.2625(12) . ? Ti1 O0B 2.144(3) . ? Ti1 O0D 2.130(3) . ? Ti1 O00F 2.101(3) . ? Ti1 O00H 1.875(3) . ? Ti1 O00J 1.768(3) . ? Ti1 O00P 1.839(4) . ? Ti2 Ti5 3.2586(12) . ? Ti2 O0A 1.866(3) . ? Ti2 O0C 2.126(3) . ? Ti2 O00E 2.092(3) . ? Ti2 O00K 1.868(3) . ? Ti2 O00N 1.773(3) . ? Ti2 O09 2.135(3) 2_656 ? Ti2 Na1 3.712(12) . ? Ti2 Na1A 3.796(6) . ? Ti3 Ti5 3.1209(12) . ? Ti3 O00F 2.030(3) . ? Ti3 O00J 2.372(3) . ? Ti3 O00N 2.006(3) . ? Ti3 O00O 1.946(4) . ? Ti3 O010 1.673(4) . ? Ti3 O011 2.106(4) . ? Ti3 Na1 3.577(11) . ? Ti3 Na1A 3.318(6) . ? Ti4 Ti6 3.2459(12) . ? Ti4 O00I 2.139(3) . ? Ti4 O00L 2.092(3) . ? Ti4 O00M 2.136(3) . ? Ti4 O00R 1.866(3) . ? Ti4 O00X 1.839(4) . ? Ti4 O00Y 1.781(4) . ? Ti5 O00E 2.014(3) . ? Ti5 O00J 1.988(3) . ? Ti5 O00N 2.337(3) . ? Ti5 O00T 1.932(4) . ? Ti5 O011 2.093(4) . ? Ti5 O013 1.669(4) . ? Ti6 Ti8 3.1107(13) . ? Ti6 O00L 2.020(3) . ? Ti6 O00Q 1.917(4) . ? Ti6 O00Y 2.314(4) . ? Ti6 O012 1.672(4) . ? Ti6 O014 1.984(4) . ? Ti6 O015 2.120(4) . ? Ti7 Ti8 3.2383(13) . ? Ti7 O00G 2.082(3) . ? Ti7 O00S 1.850(4) . ? Ti7 O00U 2.135(4) . ? Ti7 O00V 2.122(4) . ? Ti7 O00W 1.874(4) . ? Ti7 O014 1.781(4) . ? Ti8 O00G 2.026(3) . ? Ti8 O00Y 1.998(4) . ? Ti8 O00Z 1.923(4) . ? Ti8 O6 1.673(4) . ? Ti8 O014 2.318(4) . ? Ti8 O015 2.092(4) . ? O0A C01C 1.348(6) . ? O0B C018 1.236(6) . ? O0C C016 1.257(4) . ? O0D C019 1.233(6) . ? O00E C01P 1.388(6) . ? O00F C01W 1.392(6) . ? O00G C03K 1.402(6) . ? O00H C025 1.349(6) . ? O00I C018 1.241(6) . ? O00K C01E 1.365(6) . ? O00K Na1 2.378(12) . ? O00K Na1A 2.476(6) . ? O00L C03H 1.387(6) . ? O00M C019 1.268(6) . ? O00O C01H 1.352(6) . ? O00P C01I 1.377(6) . ? O00Q C028 1.378(6) . ? O00R C021 1.360(6) . ? O00S C02K 1.371(6) . ? O00T C01X 1.350(6) . ? O00U C026 1.242(5) . ? O00V C01A 1.267(5) . ? O00W C02E 1.355(6) . ? O00X C02W 1.354(7) . ? O00Z C03L 1.368(6) . ? O09 Ti2 2.135(3) 2_656 ? O09 C017 1.263(4) . ? O010 Na1 2.358(12) . ? O010 Na1A 2.326(7) . ? O011 Na1A 2.748(9) . ? N2 C5 1.332(19) . ? N2 Na1 2.112(19) . ? N2 Na1A 2.636(17) . ? C01A O00V 1.267(5) 2_656 ? C01A C026 1.539(10) . ? C01B C01C 1.417(7) . ? C01B C01Q 1.399(7) . ? C01B C034 1.515(7) . ? C01C C01D 1.406(7) . ? C01D C02D 1.495(7) . ? C01D C02F 1.378(7) . ? C01E C01L 1.392(7) . ? C01E C01N 1.414(7) . ? C01E Na1 3.046(12) . ? C01G H01G 0.9500 . ? C01G C01M 1.381(7) . ? C01G C02N 1.398(8) . ? C01H C01Z 1.419(7) . ? C01H C02M 1.399(7) . ? C01I C01M 1.379(7) . ? C01I C02C 1.423(7) . ? C01J C02A 1.528(8) . ? C01J C03T 1.397(8) . ? C01J C025 1.412(7) . ? C01K H01K 0.9500 . ? C01K C01Y 1.373(7) . ? C01K C03B 1.406(8) . ? C01L C03D 1.400(7) . ? C01L C034 1.534(7) . ? C01M C03F 1.532(7) . ? C01N C02S 1.509(7) . ? C01N C03Y 1.373(8) . ? C01P C02B 1.390(7) . ? C01P C02H 1.397(7) . ? C01Q H01Q 0.9500 . ? C01Q C01R 1.400(7) . ? C01R C02F 1.381(7) . ? C01R C038 1.548(7) . ? C01S H01S 0.9500 . ? C01S C02B 1.405(7) . ? C01S C02G 1.375(8) . ? C01T C01W 1.380(7) . ? C01T C022 1.492(7) . ? C01T C035 1.407(7) . ? C01U C02V 1.519(8) . ? C01U C03N 1.414(7) . ? C01U C028 1.392(7) . ? C01V C02K 1.392(7) . ? C01V C02T 1.385(8) . ? C01V C03R 1.518(7) . ? C01W C023 1.410(7) . ? C01X C01Y 1.421(7) . ? C01X C037 1.403(7) . ? C01Y C02Z 1.523(7) . ? C01Z C02U 1.377(7) . ? C01Z C022 1.514(7) . ? C02A H02A 0.9900 . ? C02A H02B 0.9900 . ? C02A C037 1.497(7) . ? C02B C02Z 1.510(7) . ? C02C C02L 1.381(8) . ? C02C C03C 1.509(7) . ? C02D H02C 0.9900 . ? C02D H02D 0.9900 . ? C02D C02M 1.521(7) . ? C02E C04B 1.411(8) . ? C02E C027 1.398(8) . ? C02F H02F 0.9500 . ? C02G C03X 1.384(8) . ? C02G C04H 1.543(8) . ? C02H C02S 1.512(7) . ? C02H C03X 1.401(8) . ? C02J C03O 1.517(8) . ? C02J C021 1.416(8) . ? C02J C050 1.372(8) . ? C02K C031 1.409(8) . ? C02L H02L 0.9500 . ? C02L C02N 1.407(8) . ? C02M C036 1.397(7) . ? C02N C04F 1.531(8) . ? C02O C03K 1.418(8) . ? C02O C03S 1.478(8) . ? C02O C03Z 1.395(8) . ? C02P C03H 1.375(8) . ? C02P C03I 1.426(7) . ? C02P C024 1.523(8) . ? C02Q C03I 1.374(8) . ? C02Q C03M 1.384(9) . ? C02Q C04I 1.538(8) . ? C02R H02R 0.9500 . ? C02R C03P 1.405(8) . ? C02R C023 1.384(7) . ? C02S H02E 0.9900 . ? C02S H02G 0.9900 . ? C02T H02T 0.9500 . ? C02T C04L 1.398(9) . ? C02U H02U 0.9500 . ? C02U C04G 1.407(8) . ? C02V H02H 0.9900 . ? C02V H02I 0.9900 . ? C02V C027 1.521(7) . ? C02W C03Q 1.427(8) . ? C02W C04C 1.394(8) . ? C02X H02X 0.9500 . ? C02X C03B 1.379(8) . ? C02X C037 1.395(7) . ? C02Z H02J 0.9900 . ? C02Z H02K 0.9900 . ? C5 C06Q 1.347(19) . ? C03A H03A 0.9500 . ? C03A C020 1.401(7) . ? C03A C045 1.386(8) . ? C03B C04E 1.537(7) . ? C03C H03B 0.9900 . ? C03C H03C 0.9900 . ? C03C C030 1.544(8) . ? C03D H03D 0.9500 . ? C03D C047 1.397(8) . ? C03F H03E 0.9900 . ? C03F H03F 0.9900 . ? C03F C023 1.510(7) . ? C03G C03Z 1.417(9) . ? C03G C04X 1.516(9) . ? C03G C044 1.393(8) . ? C03H C040 1.420(8) . ? C03I H03I 0.9500 . ? C03J H03G 0.9900 . ? C03J H03H 0.9900 . ? C03J C04C 1.524(8) . ? C03J C040 1.518(8) . ? C03K C029 1.363(8) . ? C03L C03V 1.403(8) . ? C03L C032 1.403(8) . ? C03M H03M 0.9500 . ? C03M C040 1.406(8) . ? C03N H03N 0.9500 . ? C03N C045 1.388(8) . ? C03O H03J 0.9900 . ? C03O H03K 0.9900 . ? C03O C03V 1.502(8) . ? C03P C035 1.383(8) . ? C03P C057 1.540(8) . ? C03Q C04D 1.383(8) . ? C03Q C049 1.520(8) . ? C03R H03L 0.9900 . ? C03R H03O 0.9900 . ? C03R C029 1.525(8) . ? C03S H03P 0.9900 . ? C03S H03Q 0.9900 . ? C03S C032 1.518(8) . ? C03T H03T 0.9500 . ? C03T C04Q 1.379(9) . ? C03U C04D 1.393(8) . ? C03U C04K 1.355(8) . ? C03U C052 1.552(10) . ? C03V C03W 1.412(8) . ? C03W H03W 0.9500 . ? C03W C043 1.381(9) . ? C03X H03X 0.9500 . ? C03Y H03Y 0.9500 . ? C03Y C047 1.387(8) . ? C03Z H03Z 0.9500 . ? C04A H04A 0.9800 . ? C04A H04B 0.9800 . ? C04A H04C 0.9800 . ? C04A C038 1.502(9) . ? C04B C04V 1.397(9) . ? C04B C046 1.526(8) . ? C04C C04K 1.407(9) . ? C04D H04D 0.9500 . ? C04E C05K 1.553(10) . ? C04E C05L 1.496(10) . ? C04E C069 1.533(11) . ? C04F C05A 1.522(10) . ? C04F C053 1.510(10) . ? C04F C054 1.530(9) . ? C04G C04S 1.555(8) . ? C04G C036 1.389(8) . ? C04H C05G 1.539(10) . ? C04H C056 1.546(11) . ? C04H C060 1.494(12) . ? C04I C05D 1.547(10) . ? C04I C05F 1.529(11) . ? C04I C062 1.537(11) . ? C04J H04E 0.9800 . ? C04J H04F 0.9800 . ? C04J H04G 0.9800 . ? C04J C038 1.560(9) . ? C04K H04K 0.9500 . ? C04L C05C 1.553(8) . ? C04L C048 1.387(9) . ? C04M H04H 0.9800 . ? C04M H04I 0.9800 . ? C04M H04J 0.9800 . ? C04M C038 1.534(9) . ? C9 C8 1.491(10) . ? C9 C7 1.474(12) . ? C9 C6 1.553(14) . ? C9 C045 1.554(8) . ? C04O H04O 0.9500 . ? C04O C04Q 1.431(9) . ? C04O C030 1.380(8) . ? C04Q C2 1.530(10) . ? C04R H04R 0.9500 . ? C04R C04W 1.386(10) . ? C04R C033 1.427(8) . ? C04S C05T 1.440(11) . ? C04S C06H 1.536(13) . ? C04S C06K 1.500(11) . ? C04U C04V 1.410(9) . ? C04U C05O 1.535(10) . ? C04U C042 1.386(9) . ? C04V H04V 0.9500 . ? C04W C05B 1.535(9) . ? C04W C050 1.421(10) . ? C04X C05J 1.520(11) . ? C04X C05Q 1.547(12) . ? C04X C064 1.549(11) . ? C04Y C06D 1.469(11) . ? C04Y C06T 1.508(12) . ? C04Y C043 1.541(8) . ? C04Y C067 1.526(13) . ? C04Z H04L 0.9800 . ? C04Z H04M 0.9800 . ? C04Z H04N 0.9800 . ? C04Z C057 1.489(10) . ? C05A H05A 0.9800 . ? C05A H05B 0.9800 . ? C05A H05C 0.9800 . ? C05B C06B 1.508(13) . ? C05B C06N 1.525(13) . ? C05B C06W 1.554(12) . ? C05C C05X 1.522(11) . ? C05C C05Y 1.528(12) . ? C05C C06J 1.460(13) . ? C05D H05D 0.9800 . ? C05D H05E 0.9800 . ? C05D H05F 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C05F H05G 0.9800 . ? C05F H05H 0.9800 . ? C05F H05I 0.9800 . ? C05G H05J 0.9800 . ? C05G H05K 0.9800 . ? C05G H05L 0.9800 . ? C2 C3 1.512(12) . ? C2 C1 1.489(15) . ? C2 C4 1.564(16) . ? C05J H05M 0.9800 . ? C05J H05N 0.9800 . ? C05J H05O 0.9800 . ? C05K H05P 0.9800 . ? C05K H05Q 0.9800 . ? C05K H05R 0.9800 . ? C05L H05S 0.9800 . ? C05L H05T 0.9800 . ? C05L H05U 0.9800 . ? C05M H05V 0.9800 . ? C05M H05W 0.9800 . ? C05M H05X 0.9800 . ? C05M C051 1.519(10) . ? C05N H05Y 0.9800 . ? C05N H 0.9800 . ? C05N HA 0.9800 . ? C05N C05O 1.531(11) . ? C05O C06A 1.563(16) . ? C05O C06E 1.506(15) . ? C05P H05Z 0.9800 . ? C05P HB 0.9800 . ? C05P HC 0.9800 . ? C05P C052 1.542(12) . ? C05Q H05 0.9800 . ? C05Q HD 0.9800 . ? C05Q HE 0.9800 . ? C05S H1 0.9800 . ? C05S HF 0.9800 . ? C05S HG 0.9800 . ? C05S C057 1.581(11) . ? C05T H2 0.9800 . ? C05T HH 0.9800 . ? C05T HI 0.9800 . ? C05U H3 0.9800 . ? C05U HJ 0.9800 . ? C05U HK 0.9800 . ? C05U C051 1.515(11) . ? C05W H4 0.9800 . ? C05W HL 0.9800 . ? C05W HM 0.9800 . ? C05W C051 1.537(12) . ? C05X H5 0.9800 . ? C05X HN 0.9800 . ? C05X HO 0.9800 . ? C05Y H6 0.9800 . ? C05Y HP 0.9800 . ? C05Y HQ 0.9800 . ? C06A H06A 0.9800 . ? C06A H06B 0.9800 . ? C06A H06C 0.9800 . ? C06B H06D 0.9800 . ? C06B H06E 0.9800 . ? C06B H06F 0.9800 . ? C06D H06G 0.9800 . ? C06D H06H 0.9800 . ? C06D H06I 0.9800 . ? C06E H06J 0.9800 . ? C06E H06K 0.9800 . ? C06E H06L 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C06H H06M 0.9800 . ? C06H H06N 0.9800 . ? C06H H06O 0.9800 . ? C06J H06P 0.9800 . ? C06J H06Q 0.9800 . ? C06J H06R 0.9800 . ? C06K H06S 0.9800 . ? C06K H06T 0.9800 . ? C06K H06U 0.9800 . ? C06N H06V 0.9800 . ? C06N H06W 0.9800 . ? C06N H06X 0.9800 . ? C06Q H06Y 0.9800 . ? C06Q HR 0.9800 . ? C06Q HS 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C06T H06Z 0.9800 . ? C06T HT 0.9800 . ? C06T HU 0.9800 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C06W H06 0.9800 . ? C06W HV 0.9800 . ? C06W HW 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C016 O0C 1.258(4) 2_656 ? C016 C017 1.518(9) . ? C017 O09 1.263(4) 2_656 ? C018 C019 1.559(7) . ? C020 C024 1.503(7) . ? C020 C028 1.409(7) . ? C021 C033 1.387(8) . ? C022 H02M 0.9900 . ? C022 H02N 0.9900 . ? C024 H02O 0.9900 . ? C024 H02P 0.9900 . ? C025 C030 1.406(8) . ? C026 O00U 1.242(5) 2_656 ? C027 C042 1.388(8) . ? C029 C044 1.424(7) . ? C031 C046 1.509(8) . ? C031 C048 1.401(8) . ? C032 C041 1.382(8) . ? C033 C049 1.494(9) . ? C034 H03R 0.9900 . ? C034 H03S 0.9900 . ? C035 H035 0.9500 . ? C036 H036 0.9500 . ? C041 H041 0.9500 . ? C041 C043 1.402(9) . ? C042 H042 0.9500 . ? C044 H044 0.9500 . ? C046 H04P 0.9900 . ? C046 H04Q 0.9900 . ? C047 C051 1.554(9) . ? C048 H048 0.9500 . ? C049 H04S 0.9900 . ? C049 H04T 0.9900 . ? C050 H050 0.9500 . ? C052 C055 1.566(10) . ? C052 C065 1.504(10) . ? C053 H7 0.9800 . ? C053 HX 0.9800 . ? C053 HY 0.9800 . ? C054 H8 0.9800 . ? C054 HZ 0.9800 . ? C054 H19 0.9800 . ? C055 H9 0.9800 . ? C055 H20 0.9800 . ? C055 H21 0.9800 . ? C056 H10 0.9800 . ? C056 H22 0.9800 . ? C056 H23 0.9800 . ? C057 C058 1.456(11) . ? C058 H11 0.9800 . ? C058 H24 0.9800 . ? C058 H25 0.9800 . ? C060 H12 0.9800 . ? C060 H26 0.9800 . ? C060 H27 0.9800 . ? C062 H13 0.9800 . ? C062 H28 0.9800 . ? C062 H29 0.9800 . ? C064 H14 0.9800 . ? C064 H30 0.9800 . ? C064 H31 0.9800 . ? C065 H15 0.9800 . ? C065 H32 0.9800 . ? C065 H33 0.9800 . ? C067 H16 0.9800 . ? C067 H34 0.9800 . ? C067 H35 0.9800 . ? C069 H17 0.9800 . ? C069 H36 0.9800 . ? C069 H37 0.9800 . ? N05Z C068 1.204(11) . ? C05I H18 0.9800 . ? C05I H38 0.9800 . ? C05I H39 0.9800 . ? C05I C068 1.446(11) . ? Na1 O1 2.93(2) . ? Na1A O1 1.980(15) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O0B Ti1 Ti3 117.71(9) . . ? O0D Ti1 Ti3 89.94(9) . . ? O0D Ti1 O0B 76.06(12) . . ? O00F Ti1 Ti3 37.08(9) . . ? O00F Ti1 O0B 82.66(13) . . ? O00F Ti1 O0D 93.01(13) . . ? O00H Ti1 Ti3 147.51(11) . . ? O00H Ti1 O0B 92.38(14) . . ? O00H Ti1 O0D 85.57(14) . . ? O00H Ti1 O00F 175.03(15) . . ? O00J Ti1 Ti3 45.10(11) . . ? O00J Ti1 O0B 157.65(15) . . ? O00J Ti1 O0D 88.46(15) . . ? O00J Ti1 O00F 82.15(14) . . ? O00J Ti1 O00H 102.55(15) . . ? O00J Ti1 O00P 105.20(16) . . ? O00P Ti1 Ti3 99.11(10) . . ? O00P Ti1 O0B 90.59(14) . . ? O00P Ti1 O0D 166.31(14) . . ? O00P Ti1 O00F 88.19(14) . . ? O00P Ti1 O00H 92.07(15) . . ? Ti5 Ti2 Na1 92.7(2) . . ? Ti5 Ti2 Na1A 77.90(14) . . ? O0A Ti2 Ti5 147.47(11) . . ? O0A Ti2 O0C 92.14(14) . . ? O0A Ti2 O00E 175.30(14) . . ? O0A Ti2 O00K 91.64(14) . . ? O0A Ti2 O09 84.72(13) . 2_656 ? O0A Ti2 Na1 79.3(3) . . ? O0A Ti2 Na1A 94.91(17) . . ? O0C Ti2 Ti5 118.41(9) . . ? O0C Ti2 O09 76.76(12) . 2_656 ? O0C Ti2 Na1 121.01(19) . . ? O0C Ti2 Na1A 123.73(12) . . ? O00E Ti2 Ti5 36.66(9) . . ? O00E Ti2 O0C 83.24(12) . . ? O00E Ti2 O09 93.31(13) . 2_656 ? O00E Ti2 Na1 103.9(2) . . ? O00E Ti2 Na1A 88.44(16) . . ? O00K Ti2 Ti5 98.66(10) . . ? O00K Ti2 O0C 90.21(14) . . ? O00K Ti2 O00E 89.29(13) . . ? O00K Ti2 O09 166.30(14) . 2_656 ? O00K Ti2 Na1 33.1(2) . . ? O00K Ti2 Na1A 33.94(14) . . ? O00N Ti2 Ti5 44.10(11) . . ? O00N Ti2 O0A 103.40(15) . . ? O00N Ti2 O0C 157.01(14) . . ? O00N Ti2 O00E 80.75(14) . . ? O00N Ti2 O00K 105.93(16) . . ? O00N Ti2 O09 87.77(14) . 2_656 ? O00N Ti2 Na1 79.1(2) . . ? O00N Ti2 Na1A 72.31(15) . . ? O09 Ti2 Ti5 91.38(9) 2_656 . ? O09 Ti2 Na1 156.2(2) 2_656 . ? O09 Ti2 Na1A 159.47(13) 2_656 . ? Ti1 Ti3 Na1 148.5(2) . . ? Ti1 Ti3 Na1A 131.80(15) . . ? Ti5 Ti3 Ti1 68.19(3) . . ? Ti5 Ti3 Na1 97.8(2) . . ? Ti5 Ti3 Na1A 87.48(13) . . ? O00F Ti3 Ti1 38.60(9) . . ? O00F Ti3 Ti5 103.65(9) . . ? O00F Ti3 O00J 70.44(12) . . ? O00F Ti3 O011 96.78(14) . . ? O00F Ti3 Na1 130.7(2) . . ? O00F Ti3 Na1A 121.54(15) . . ? O00J Ti3 Ti1 31.86(8) . . ? O00J Ti3 Ti5 39.56(8) . . ? O00J Ti3 Na1 136.3(2) . . ? O00J Ti3 Na1A 122.96(17) . . ? O00N Ti3 Ti1 106.36(10) . . ? O00N Ti3 Ti5 48.48(10) . . ? O00N Ti3 O00F 144.65(13) . . ? O00N Ti3 O00J 74.85(12) . . ? O00N Ti3 O011 75.92(15) . . ? O00N Ti3 Na1 80.4(2) . . ? O00N Ti3 Na1A 83.20(14) . . ? O00O Ti3 Ti1 97.68(11) . . ? O00O Ti3 Ti5 121.97(11) . . ? O00O Ti3 O00F 91.81(14) . . ? O00O Ti3 O00J 101.65(14) . . ? O00O Ti3 O00N 88.73(15) . . ? O00O Ti3 O011 163.21(15) . . ? O00O Ti3 Na1 113.3(3) . . ? O00O Ti3 Na1A 130.16(19) . . ? O010 Ti3 Ti1 139.71(16) . . ? O010 Ti3 Ti5 128.33(14) . . ? O010 Ti3 O00F 104.54(17) . . ? O010 Ti3 O00J 158.48(18) . . ? O010 Ti3 O00N 110.23(17) . . ? O010 Ti3 O00O 99.40(18) . . ? O010 Ti3 O011 92.40(18) . . ? O010 Ti3 Na1 33.0(2) . . ? O010 Ti3 Na1A 40.85(19) . . ? O011 Ti3 Ti1 80.51(11) . . ? O011 Ti3 Ti5 41.83(10) . . ? O011 Ti3 O00J 68.09(13) . . ? O011 Ti3 Na1 71.3(3) . . ? O011 Ti3 Na1A 55.60(18) . . ? O00I Ti4 Ti6 118.57(9) . . ? O00L Ti4 Ti6 37.09(9) . . ? O00L Ti4 O00I 82.86(13) . . ? O00L Ti4 O00M 91.96(13) . . ? O00M Ti4 Ti6 90.74(9) . . ? O00M Ti4 O00I 76.49(12) . . ? O00R Ti4 Ti6 146.58(11) . . ? O00R Ti4 O00I 92.74(14) . . ? O00R Ti4 O00L 175.26(15) . . ? O00R Ti4 O00M 85.27(14) . . ? O00X Ti4 Ti6 99.13(11) . . ? O00X Ti4 O00I 89.28(15) . . ? O00X Ti4 O00L 89.52(15) . . ? O00X Ti4 O00M 165.38(15) . . ? O00X Ti4 O00R 92.20(16) . . ? O00Y Ti4 Ti6 43.74(12) . . ? O00Y Ti4 O00I 157.58(15) . . ? O00Y Ti4 O00L 80.84(15) . . ? O00Y Ti4 O00M 88.76(16) . . ? O00Y Ti4 O00R 102.92(16) . . ? O00Y Ti4 O00X 105.83(18) . . ? Ti3 Ti5 Ti2 68.04(3) . . ? O00E Ti5 Ti2 38.31(9) . . ? O00E Ti5 Ti3 103.71(9) . . ? O00E Ti5 O00N 70.17(12) . . ? O00E Ti5 O011 97.95(14) . . ? O00J Ti5 Ti2 107.63(10) . . ? O00J Ti5 Ti3 49.46(10) . . ? O00J Ti5 O00E 145.42(14) . . ? O00J Ti5 O00N 75.98(13) . . ? O00J Ti5 O011 76.10(14) . . ? O00N Ti5 Ti2 31.86(8) . . ? O00N Ti5 Ti3 39.98(8) . . ? O00T Ti5 Ti2 97.53(11) . . ? O00T Ti5 Ti3 120.93(11) . . ? O00T Ti5 O00E 91.17(14) . . ? O00T Ti5 O00J 87.81(15) . . ? O00T Ti5 O00N 99.96(14) . . ? O00T Ti5 O011 162.36(15) . . ? O011 Ti5 Ti2 80.84(11) . . ? O011 Ti5 Ti3 42.16(11) . . ? O011 Ti5 O00N 69.43(14) . . ? O013 Ti5 Ti2 137.28(16) . . ? O013 Ti5 Ti3 129.96(15) . . ? O013 Ti5 O00E 102.60(18) . . ? O013 Ti5 O00J 111.60(18) . . ? O013 Ti5 O00N 158.75(19) . . ? O013 Ti5 O00T 100.14(19) . . ? O013 Ti5 O011 92.59(19) . . ? Ti8 Ti6 Ti4 68.85(3) . . ? O00L Ti6 Ti4 38.65(9) . . ? O00L Ti6 Ti8 105.12(10) . . ? O00L Ti6 O00Y 70.79(13) . . ? O00L Ti6 O015 98.44(16) . . ? O00Q Ti6 Ti4 100.04(11) . . ? O00Q Ti6 Ti8 121.02(12) . . ? O00Q Ti6 O00L 92.79(15) . . ? O00Q Ti6 O00Y 102.67(15) . . ? O00Q Ti6 O014 88.09(16) . . ? O00Q Ti6 O015 161.83(17) . . ? O00Y Ti6 Ti4 32.15(9) . . ? O00Y Ti6 Ti8 39.94(9) . . ? O012 Ti6 Ti4 135.55(17) . . ? O012 Ti6 Ti8 128.96(16) . . ? O012 Ti6 O00L 101.25(18) . . ? O012 Ti6 O00Q 100.2(2) . . ? O012 Ti6 O00Y 156.1(2) . . ? O012 Ti6 O014 111.62(19) . . ? O012 Ti6 O015 91.7(2) . . ? O014 Ti6 Ti4 108.24(11) . . ? O014 Ti6 Ti8 48.11(11) . . ? O014 Ti6 O00L 146.44(15) . . ? O014 Ti6 O00Y 76.29(14) . . ? O014 Ti6 O015 74.66(17) . . ? O015 Ti6 Ti4 80.49(12) . . ? O015 Ti6 Ti8 42.05(11) . . ? O015 Ti6 O00Y 68.13(15) . . ? O00G Ti7 Ti8 37.36(9) . . ? O00G Ti7 O00U 84.27(14) . . ? O00G Ti7 O00V 92.92(15) . . ? O00S Ti7 Ti8 99.31(11) . . ? O00S Ti7 O00G 89.62(15) . . ? O00S Ti7 O00U 90.46(15) . . ? O00S Ti7 O00V 166.56(15) . . ? O00S Ti7 O00W 92.13(16) . . ? O00U Ti7 Ti8 119.98(11) . . ? O00V Ti7 Ti8 90.64(11) . . ? O00V Ti7 O00U 76.69(14) . . ? O00W Ti7 Ti8 147.53(12) . . ? O00W Ti7 O00G 173.99(16) . . ? O00W Ti7 O00U 89.97(16) . . ? O00W Ti7 O00V 84.07(16) . . ? O014 Ti7 Ti8 44.07(12) . . ? O014 Ti7 O00G 81.44(15) . . ? O014 Ti7 O00S 105.45(18) . . ? O014 Ti7 O00U 158.44(16) . . ? O014 Ti7 O00V 87.98(17) . . ? O014 Ti7 O00W 103.60(17) . . ? Ti6 Ti8 Ti7 68.77(3) . . ? O00G Ti8 Ti6 104.94(10) . . ? O00G Ti8 Ti7 38.59(9) . . ? O00G Ti8 O014 70.90(13) . . ? O00G Ti8 O015 98.44(16) . . ? O00Y Ti8 Ti6 48.03(10) . . ? O00Y Ti8 Ti7 108.03(11) . . ? O00Y Ti8 O00G 146.20(15) . . ? O00Y Ti8 O014 75.94(14) . . ? O00Y Ti8 O015 74.93(16) . . ? O00Z Ti8 Ti6 120.10(12) . . ? O00Z Ti8 Ti7 98.47(13) . . ? O00Z Ti8 O00G 91.98(16) . . ? O00Z Ti8 O00Y 88.17(16) . . ? O00Z Ti8 O014 101.38(17) . . ? O00Z Ti8 O015 161.88(17) . . ? O6 Ti8 Ti6 130.38(18) . . ? O6 Ti8 Ti7 136.38(16) . . ? O6 Ti8 O00G 101.49(19) . . ? O6 Ti8 O00Y 111.78(19) . . ? O6 Ti8 O00Z 99.9(2) . . ? O6 Ti8 O014 157.6(2) . . ? O6 Ti8 O015 92.6(2) . . ? O014 Ti8 Ti6 39.59(10) . . ? O014 Ti8 Ti7 32.31(9) . . ? O015 Ti8 Ti6 42.75(12) . . ? O015 Ti8 Ti7 81.03(13) . . ? O015 Ti8 O014 68.58(16) . . ? C01C O0A Ti2 132.1(3) . . ? C018 O0B Ti1 116.2(3) . . ? C016 O0C Ti2 115.0(3) . . ? C019 O0D Ti1 115.6(3) . . ? Ti5 O00E Ti2 105.03(14) . . ? C01P O00E Ti2 131.0(3) . . ? C01P O00E Ti5 124.0(3) . . ? Ti3 O00F Ti1 104.32(14) . . ? C01W O00F Ti1 132.1(3) . . ? C01W O00F Ti3 123.6(3) . . ? Ti8 O00G Ti7 104.05(15) . . ? C03K O00G Ti7 130.1(3) . . ? C03K O00G Ti8 125.8(3) . . ? C025 O00H Ti1 130.6(3) . . ? C018 O00I Ti4 116.7(3) . . ? Ti1 O00J Ti3 103.04(15) . . ? Ti1 O00J Ti5 144.7(2) . . ? Ti5 O00J Ti3 90.97(12) . . ? Ti2 O00K Na1 121.4(3) . . ? Ti2 O00K Na1A 121.1(2) . . ? C01E O00K Ti2 130.7(3) . . ? C01E O00K Na1 105.7(4) . . ? C01E O00K Na1A 107.6(3) . . ? Ti6 O00L Ti4 104.26(15) . . ? C03H O00L Ti4 131.3(3) . . ? C03H O00L Ti6 124.4(3) . . ? C019 O00M Ti4 115.1(3) . . ? Ti2 O00N Ti3 141.7(2) . . ? Ti2 O00N Ti5 104.04(15) . . ? Ti3 O00N Ti5 91.54(13) . . ? C01H O00O Ti3 132.8(3) . . ? C01I O00P Ti1 133.4(3) . . ? C028 O00Q Ti6 135.4(3) . . ? C021 O00R Ti4 132.0(3) . . ? C02K O00S Ti7 131.4(3) . . ? C01X O00T Ti5 134.7(3) . . ? C026 O00U Ti7 114.2(4) . . ? C01A O00V Ti7 113.9(3) . . ? C02E O00W Ti7 131.4(4) . . ? C02W O00X Ti4 133.7(3) . . ? Ti4 O00Y Ti6 104.11(17) . . ? Ti4 O00Y Ti8 144.1(2) . . ? Ti8 O00Y Ti6 92.04(14) . . ? C03L O00Z Ti8 133.4(4) . . ? C017 O09 Ti2 113.9(3) . 2_656 ? Ti3 O010 Na1 124.2(3) . . ? Ti3 O010 Na1A 111.1(3) . . ? Ti3 O011 Na1A 85.16(19) . . ? Ti5 O011 Ti3 96.01(16) . . ? Ti5 O011 Na1A 133.4(2) . . ? Ti6 O014 Ti8 92.30(16) . . ? Ti7 O014 Ti6 144.6(2) . . ? Ti7 O014 Ti8 103.61(16) . . ? Ti8 O015 Ti6 95.20(17) . . ? C5 N2 Na1 172.6(15) . . ? C5 N2 Na1A 159.8(12) . . ? O00V C01A O00V 128.0(6) . 2_656 ? O00V C01A C026 116.0(3) . . ? O00V C01A C026 116.0(3) 2_656 . ? C01C C01B C034 121.5(4) . . ? C01Q C01B C01C 117.4(5) . . ? C01Q C01B C034 120.5(4) . . ? O0A C01C C01B 119.8(4) . . ? O0A C01C C01D 119.5(4) . . ? C01D C01C C01B 120.7(4) . . ? C01C C01D C02D 117.9(4) . . ? C02F C01D C01C 118.7(5) . . ? C02F C01D C02D 123.2(4) . . ? O00K C01E C01L 120.2(4) . . ? O00K C01E C01N 119.2(4) . . ? O00K C01E Na1 48.7(3) . . ? C01L C01E C01N 120.5(5) . . ? C01L C01E Na1 103.8(4) . . ? C01N C01E Na1 115.4(4) . . ? C01M C01G H01G 119.0 . . ? C01M C01G C02N 122.1(5) . . ? C02N C01G H01G 119.0 . . ? O00O C01H C01Z 119.2(4) . . ? O00O C01H C02M 120.9(5) . . ? C02M C01H C01Z 119.7(5) . . ? O00P C01I C01M 120.4(4) . . ? O00P C01I C02C 119.1(4) . . ? C01M C01I C02C 120.5(5) . . ? C03T C01J C02A 123.1(5) . . ? C03T C01J C025 118.4(5) . . ? C025 C01J C02A 118.2(5) . . ? C01Y C01K H01K 119.1 . . ? C01Y C01K C03B 121.8(5) . . ? C03B C01K H01K 119.1 . . ? C01E C01L C03D 118.7(5) . . ? C01E C01L C034 122.3(4) . . ? C03D C01L C034 118.2(5) . . ? C01G C01M C03F 121.4(5) . . ? C01I C01M C01G 119.3(5) . . ? C01I C01M C03F 119.2(5) . . ? C01E C01N C02S 119.9(5) . . ? C03Y C01N C01E 117.8(5) . . ? C03Y C01N C02S 122.1(5) . . ? O00E C01P C02B 118.9(5) . . ? O00E C01P C02H 119.4(4) . . ? C02B C01P C02H 121.7(5) . . ? C01B C01Q H01Q 118.6 . . ? C01B C01Q C01R 122.8(5) . . ? C01R C01Q H01Q 118.6 . . ? C01Q C01R C038 118.9(5) . . ? C02F C01R C01Q 117.3(5) . . ? C02F C01R C038 123.7(5) . . ? C02B C01S H01S 119.0 . . ? C02G C01S H01S 119.0 . . ? C02G C01S C02B 122.0(5) . . ? C01W C01T C022 123.7(5) . . ? C01W C01T C035 117.3(5) . . ? C035 C01T C022 119.0(5) . . ? C03N C01U C02V 120.4(5) . . ? C028 C01U C02V 121.2(5) . . ? C028 C01U C03N 118.3(5) . . ? C02K C01V C03R 120.6(5) . . ? C02T C01V C02K 119.1(5) . . ? C02T C01V C03R 120.0(5) . . ? O00F C01W C023 119.7(5) . . ? C01T C01W O00F 118.4(5) . . ? C01T C01W C023 121.9(5) . . ? O00T C01X C01Y 119.3(4) . . ? O00T C01X C037 121.9(5) . . ? C037 C01X C01Y 118.6(4) . . ? C01K C01Y C01X 120.5(5) . . ? C01K C01Y C02Z 120.2(5) . . ? C01X C01Y C02Z 119.2(4) . . ? C01H C01Z C022 119.8(4) . . ? C02U C01Z C01H 119.3(5) . . ? C02U C01Z C022 120.8(5) . . ? C01J C02A H02A 107.9 . . ? C01J C02A H02B 107.9 . . ? H02A C02A H02B 107.2 . . ? C037 C02A C01J 117.6(5) . . ? C037 C02A H02A 107.9 . . ? C037 C02A H02B 107.9 . . ? C01P C02B C01S 118.1(5) . . ? C01P C02B C02Z 122.6(4) . . ? C01S C02B C02Z 119.3(5) . . ? C01I C02C C03C 121.4(5) . . ? C02L C02C C01I 118.6(5) . . ? C02L C02C C03C 119.4(4) . . ? C01D C02D H02C 108.1 . . ? C01D C02D H02D 108.1 . . ? C01D C02D C02M 117.0(4) . . ? H02C C02D H02D 107.3 . . ? C02M C02D H02C 108.1 . . ? C02M C02D H02D 108.1 . . ? O00W C02E C04B 119.7(5) . . ? O00W C02E C027 118.8(5) . . ? C027 C02E C04B 121.3(5) . . ? C01D C02F C01R 123.2(5) . . ? C01D C02F H02F 118.4 . . ? C01R C02F H02F 118.4 . . ? C01S C02G C03X 118.2(5) . . ? C01S C02G C04H 123.1(6) . . ? C03X C02G C04H 118.7(6) . . ? C01P C02H C02S 122.3(4) . . ? C01P C02H C03X 117.4(5) . . ? C03X C02H C02S 120.3(5) . . ? C021 C02J C03O 118.4(5) . . ? C050 C02J C03O 124.8(5) . . ? C050 C02J C021 116.5(6) . . ? O00S C02K C01V 119.4(5) . . ? O00S C02K C031 119.1(5) . . ? C01V C02K C031 121.5(5) . . ? C02C C02L H02L 119.2 . . ? C02C C02L C02N 121.6(5) . . ? C02N C02L H02L 119.2 . . ? C01H C02M C02D 120.5(4) . . ? C036 C02M C01H 118.8(5) . . ? C036 C02M C02D 120.6(5) . . ? C01G C02N C02L 117.7(5) . . ? C01G C02N C04F 123.1(5) . . ? C02L C02N C04F 119.2(5) . . ? C03K C02O C03S 123.1(5) . . ? C03Z C02O C03K 116.7(6) . . ? C03Z C02O C03S 120.2(5) . . ? C03H C02P C03I 119.2(5) . . ? C03H C02P C024 122.0(5) . . ? C03I C02P C024 118.8(5) . . ? C03I C02Q C03M 118.0(5) . . ? C03I C02Q C04I 121.6(6) . . ? C03M C02Q C04I 120.4(6) . . ? C03P C02R H02R 118.4 . . ? C023 C02R H02R 118.4 . . ? C023 C02R C03P 123.2(5) . . ? C01N C02S C02H 112.1(4) . . ? C01N C02S H02E 109.2 . . ? C01N C02S H02G 109.2 . . ? C02H C02S H02E 109.2 . . ? C02H C02S H02G 109.2 . . ? H02E C02S H02G 107.9 . . ? C01V C02T H02T 119.2 . . ? C01V C02T C04L 121.6(5) . . ? C04L C02T H02T 119.2 . . ? C01Z C02U H02U 118.8 . . ? C01Z C02U C04G 122.4(5) . . ? C04G C02U H02U 118.8 . . ? C01U C02V H02H 108.2 . . ? C01U C02V H02I 108.2 . . ? C01U C02V C027 116.4(5) . . ? H02H C02V H02I 107.3 . . ? C027 C02V H02H 108.2 . . ? C027 C02V H02I 108.2 . . ? O00X C02W C03Q 120.4(5) . . ? O00X C02W C04C 120.0(5) . . ? C04C C02W C03Q 119.6(5) . . ? C03B C02X H02X 118.0 . . ? C03B C02X C037 123.9(5) . . ? C037 C02X H02X 118.0 . . ? C01Y C02Z H02J 108.7 . . ? C01Y C02Z H02K 108.7 . . ? C02B C02Z C01Y 114.3(4) . . ? C02B C02Z H02J 108.7 . . ? C02B C02Z H02K 108.7 . . ? H02J C02Z H02K 107.6 . . ? N2 C5 C06Q 176.5(17) . . ? C020 C03A H03A 118.7 . . ? C045 C03A H03A 118.7 . . ? C045 C03A C020 122.5(5) . . ? C01K C03B C04E 119.6(5) . . ? C02X C03B C01K 116.7(5) . . ? C02X C03B C04E 123.7(5) . . ? C02C C03C H03B 107.4 . . ? C02C C03C H03C 107.4 . . ? C02C C03C C030 119.8(4) . . ? H03B C03C H03C 106.9 . . ? C030 C03C H03B 107.4 . . ? C030 C03C H03C 107.4 . . ? C01L C03D H03D 119.0 . . ? C047 C03D C01L 122.1(5) . . ? C047 C03D H03D 119.0 . . ? C01M C03F H03E 109.2 . . ? C01M C03F H03F 109.2 . . ? H03E C03F H03F 107.9 . . ? C023 C03F C01M 111.9(4) . . ? C023 C03F H03E 109.2 . . ? C023 C03F H03F 109.2 . . ? C03Z C03G C04X 122.0(6) . . ? C044 C03G C03Z 116.7(5) . . ? C044 C03G C04X 121.4(6) . . ? O00L C03H C040 119.2(5) . . ? C02P C03H O00L 119.0(5) . . ? C02P C03H C040 121.8(5) . . ? C02P C03I H03I 119.5 . . ? C02Q C03I C02P 121.0(5) . . ? C02Q C03I H03I 119.5 . . ? H03G C03J H03H 107.8 . . ? C04C C03J H03G 109.1 . . ? C04C C03J H03H 109.1 . . ? C040 C03J H03G 109.1 . . ? C040 C03J H03H 109.1 . . ? C040 C03J C04C 112.6(5) . . ? O00G C03K C02O 117.5(5) . . ? C029 C03K O00G 119.2(5) . . ? C029 C03K C02O 123.4(5) . . ? O00Z C03L C03V 121.2(5) . . ? O00Z C03L C032 118.7(5) . . ? C032 C03L C03V 120.0(5) . . ? C02Q C03M H03M 117.9 . . ? C02Q C03M C040 124.2(6) . . ? C040 C03M H03M 117.9 . . ? C01U C03N H03N 118.5 . . ? C045 C03N C01U 123.1(5) . . ? C045 C03N H03N 118.5 . . ? C02J C03O H03J 107.6 . . ? C02J C03O H03K 107.6 . . ? H03J C03O H03K 107.0 . . ? C03V C03O C02J 119.0(5) . . ? C03V C03O H03J 107.6 . . ? C03V C03O H03K 107.6 . . ? C02R C03P C057 123.4(6) . . ? C035 C03P C02R 116.0(5) . . ? C035 C03P C057 120.4(6) . . ? C02W C03Q C049 121.2(5) . . ? C04D C03Q C02W 118.3(5) . . ? C04D C03Q C049 119.7(5) . . ? C01V C03R H03L 108.9 . . ? C01V C03R H03O 108.9 . . ? C01V C03R C029 113.3(4) . . ? H03L C03R H03O 107.7 . . ? C029 C03R H03L 108.9 . . ? C029 C03R H03O 108.9 . . ? C02O C03S H03P 108.6 . . ? C02O C03S H03Q 108.6 . . ? C02O C03S C032 114.7(5) . . ? H03P C03S H03Q 107.6 . . ? C032 C03S H03P 108.6 . . ? C032 C03S H03Q 108.6 . . ? C01J C03T H03T 118.3 . . ? C04Q C03T C01J 123.3(6) . . ? C04Q C03T H03T 118.3 . . ? C04D C03U C052 121.9(5) . . ? C04K C03U C04D 117.6(6) . . ? C04K C03U C052 120.2(6) . . ? C03L C03V C03O 121.0(5) . . ? C03L C03V C03W 118.0(5) . . ? C03W C03V C03O 120.9(5) . . ? C03V C03W H03W 118.5 . . ? C043 C03W C03V 123.0(6) . . ? C043 C03W H03W 118.5 . . ? C02G C03X C02H 122.5(5) . . ? C02G C03X H03X 118.7 . . ? C02H C03X H03X 118.7 . . ? C01N C03Y H03Y 118.0 . . ? C01N C03Y C047 124.0(5) . . ? C047 C03Y H03Y 118.0 . . ? C02O C03Z C03G 123.1(6) . . ? C02O C03Z H03Z 118.5 . . ? C03G C03Z H03Z 118.5 . . ? H04A C04A H04B 109.5 . . ? H04A C04A H04C 109.5 . . ? H04B C04A H04C 109.5 . . ? C038 C04A H04A 109.5 . . ? C038 C04A H04B 109.5 . . ? C038 C04A H04C 109.5 . . ? C02E C04B C046 121.2(5) . . ? C04V C04B C02E 117.2(5) . . ? C04V C04B C046 121.0(5) . . ? C02W C04C C03J 120.6(5) . . ? C02W C04C C04K 118.2(5) . . ? C04K C04C C03J 121.2(5) . . ? C03Q C04D C03U 122.6(5) . . ? C03Q C04D H04D 118.7 . . ? C03U C04D H04D 118.7 . . ? C03B C04E C05K 111.1(5) . . ? C05L C04E C03B 111.5(5) . . ? C05L C04E C05K 108.7(7) . . ? C05L C04E C069 109.9(8) . . ? C069 C04E C03B 108.7(6) . . ? C069 C04E C05K 106.7(6) . . ? C05A C04F C02N 108.1(6) . . ? C05A C04F C054 108.2(6) . . ? C053 C04F C02N 112.3(5) . . ? C053 C04F C05A 107.8(6) . . ? C053 C04F C054 109.8(6) . . ? C054 C04F C02N 110.4(5) . . ? C02U C04G C04S 120.9(5) . . ? C036 C04G C02U 116.9(5) . . ? C036 C04G C04S 122.2(5) . . ? C02G C04H C056 111.5(6) . . ? C05G C04H C02G 109.4(6) . . ? C05G C04H C056 106.1(6) . . ? C060 C04H C02G 109.8(6) . . ? C060 C04H C05G 111.6(8) . . ? C060 C04H C056 108.3(7) . . ? C02Q C04I C05D 107.9(6) . . ? C05F C04I C02Q 112.6(6) . . ? C05F C04I C05D 106.6(7) . . ? C05F C04I C062 108.2(7) . . ? C062 C04I C02Q 109.4(6) . . ? C062 C04I C05D 112.1(7) . . ? H04E C04J H04F 109.5 . . ? H04E C04J H04G 109.5 . . ? H04F C04J H04G 109.5 . . ? C038 C04J H04E 109.5 . . ? C038 C04J H04F 109.5 . . ? C038 C04J H04G 109.5 . . ? C03U C04K C04C 123.3(6) . . ? C03U C04K H04K 118.3 . . ? C04C C04K H04K 118.3 . . ? C02T C04L C05C 119.1(6) . . ? C048 C04L C02T 118.0(5) . . ? C048 C04L C05C 122.8(6) . . ? H04H C04M H04I 109.5 . . ? H04H C04M H04J 109.5 . . ? H04I C04M H04J 109.5 . . ? C038 C04M H04H 109.5 . . ? C038 C04M H04I 109.5 . . ? C038 C04M H04J 109.5 . . ? C8 C9 C6 103.3(8) . . ? C8 C9 C045 110.1(6) . . ? C7 C9 C8 110.2(8) . . ? C7 C9 C6 113.1(9) . . ? C7 C9 C045 112.1(6) . . ? C6 C9 C045 107.7(6) . . ? C04Q C04O H04O 119.0 . . ? C030 C04O H04O 119.0 . . ? C030 C04O C04Q 122.1(5) . . ? C03T C04Q C04O 116.7(5) . . ? C03T C04Q C2 122.4(6) . . ? C04O C04Q C2 120.8(6) . . ? C04W C04R H04R 119.0 . . ? C04W C04R C033 122.0(6) . . ? C033 C04R H04R 119.0 . . ? C05T C04S C04G 111.2(6) . . ? C05T C04S C06H 110.4(9) . . ? C05T C04S C06K 111.2(8) . . ? C06H C04S C04G 108.4(6) . . ? C06K C04S C04G 112.7(6) . . ? C06K C04S C06H 102.5(8) . . ? C04V C04U C05O 119.2(6) . . ? C042 C04U C04V 117.0(6) . . ? C042 C04U C05O 123.6(6) . . ? C04B C04V C04U 122.9(6) . . ? C04B C04V H04V 118.5 . . ? C04U C04V H04V 118.5 . . ? C04R C04W C05B 122.6(7) . . ? C04R C04W C050 116.1(6) . . ? C050 C04W C05B 121.3(6) . . ? C03G C04X C05J 114.1(6) . . ? C03G C04X C05Q 109.0(6) . . ? C03G C04X C064 109.3(6) . . ? C05J C04X C05Q 107.0(7) . . ? C05J C04X C064 107.9(7) . . ? C05Q C04X C064 109.4(7) . . ? C06D C04Y C06T 112.0(8) . . ? C06D C04Y C043 113.3(6) . . ? C06D C04Y C067 104.5(8) . . ? C06T C04Y C043 109.3(6) . . ? C06T C04Y C067 108.4(9) . . ? C067 C04Y C043 109.0(6) . . ? H04L C04Z H04M 109.5 . . ? H04L C04Z H04N 109.5 . . ? H04M C04Z H04N 109.5 . . ? C057 C04Z H04L 109.5 . . ? C057 C04Z H04M 109.5 . . ? C057 C04Z H04N 109.5 . . ? C04F C05A H05A 109.5 . . ? C04F C05A H05B 109.5 . . ? C04F C05A H05C 109.5 . . ? H05A C05A H05B 109.5 . . ? H05A C05A H05C 109.5 . . ? H05B C05A H05C 109.5 . . ? C04W C05B C06W 108.7(6) . . ? C06B C05B C04W 107.5(8) . . ? C06B C05B C06N 110.0(8) . . ? C06B C05B C06W 110.6(9) . . ? C06N C05B C04W 112.3(7) . . ? C06N C05B C06W 107.8(9) . . ? C05X C05C C04L 109.9(6) . . ? C05X C05C C05Y 103.3(7) . . ? C05Y C05C C04L 112.9(6) . . ? C06J C05C C04L 110.0(7) . . ? C06J C05C C05X 108.9(7) . . ? C06J C05C C05Y 111.7(8) . . ? C04I C05D H05D 109.5 . . ? C04I C05D H05E 109.5 . . ? C04I C05D H05F 109.5 . . ? H05D C05D H05E 109.5 . . ? H05D C05D H05F 109.5 . . ? H05E C05D H05F 109.5 . . ? C9 C8 H8A 109.5 . . ? C9 C8 H8B 109.5 . . ? C9 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C04I C05F H05G 109.5 . . ? C04I C05F H05H 109.5 . . ? C04I C05F H05I 109.5 . . ? H05G C05F H05H 109.5 . . ? H05G C05F H05I 109.5 . . ? H05H C05F H05I 109.5 . . ? C04H C05G H05J 109.5 . . ? C04H C05G H05K 109.5 . . ? C04H C05G H05L 109.5 . . ? H05J C05G H05K 109.5 . . ? H05J C05G H05L 109.5 . . ? H05K C05G H05L 109.5 . . ? C04Q C2 C4 108.7(8) . . ? C3 C2 C04Q 112.9(6) . . ? C3 C2 C4 109.8(10) . . ? C1 C2 C04Q 107.1(8) . . ? C1 C2 C3 113.5(10) . . ? C1 C2 C4 104.3(10) . . ? C04X C05J H05M 109.5 . . ? C04X C05J H05N 109.5 . . ? C04X C05J H05O 109.5 . . ? H05M C05J H05N 109.5 . . ? H05M C05J H05O 109.5 . . ? H05N C05J H05O 109.5 . . ? C04E C05K H05P 109.5 . . ? C04E C05K H05Q 109.5 . . ? C04E C05K H05R 109.5 . . ? H05P C05K H05Q 109.5 . . ? H05P C05K H05R 109.5 . . ? H05Q C05K H05R 109.5 . . ? C04E C05L H05S 109.5 . . ? C04E C05L H05T 109.5 . . ? C04E C05L H05U 109.5 . . ? H05S C05L H05T 109.5 . . ? H05S C05L H05U 109.5 . . ? H05T C05L H05U 109.5 . . ? H05V C05M H05W 109.5 . . ? H05V C05M H05X 109.5 . . ? H05W C05M H05X 109.5 . . ? C051 C05M H05V 109.5 . . ? C051 C05M H05W 109.5 . . ? C051 C05M H05X 109.5 . . ? H05Y C05N H 109.5 . . ? H05Y C05N HA 109.5 . . ? H C05N HA 109.5 . . ? C05O C05N H05Y 109.5 . . ? C05O C05N H 109.5 . . ? C05O C05N HA 109.5 . . ? C04U C05O C06A 109.3(9) . . ? C05N C05O C04U 112.7(6) . . ? C05N C05O C06A 105.0(8) . . ? C06E C05O C04U 108.7(7) . . ? C06E C05O C05N 110.5(9) . . ? C06E C05O C06A 110.6(8) . . ? H05Z C05P HB 109.5 . . ? H05Z C05P HC 109.5 . . ? HB C05P HC 109.5 . . ? C052 C05P H05Z 109.5 . . ? C052 C05P HB 109.5 . . ? C052 C05P HC 109.5 . . ? C04X C05Q H05 109.5 . . ? C04X C05Q HD 109.5 . . ? C04X C05Q HE 109.5 . . ? H05 C05Q HD 109.5 . . ? H05 C05Q HE 109.5 . . ? HD C05Q HE 109.5 . . ? H1 C05S HF 109.5 . . ? H1 C05S HG 109.5 . . ? HF C05S HG 109.5 . . ? C057 C05S H1 109.5 . . ? C057 C05S HF 109.5 . . ? C057 C05S HG 109.5 . . ? C04S C05T H2 109.5 . . ? C04S C05T HH 109.5 . . ? C04S C05T HI 109.5 . . ? H2 C05T HH 109.5 . . ? H2 C05T HI 109.5 . . ? HH C05T HI 109.5 . . ? H3 C05U HJ 109.5 . . ? H3 C05U HK 109.5 . . ? HJ C05U HK 109.5 . . ? C051 C05U H3 109.5 . . ? C051 C05U HJ 109.5 . . ? C051 C05U HK 109.5 . . ? H4 C05W HL 109.5 . . ? H4 C05W HM 109.5 . . ? HL C05W HM 109.5 . . ? C051 C05W H4 109.5 . . ? C051 C05W HL 109.5 . . ? C051 C05W HM 109.5 . . ? C05C C05X H5 109.5 . . ? C05C C05X HN 109.5 . . ? C05C C05X HO 109.5 . . ? H5 C05X HN 109.5 . . ? H5 C05X HO 109.5 . . ? HN C05X HO 109.5 . . ? C05C C05Y H6 109.5 . . ? C05C C05Y HP 109.5 . . ? C05C C05Y HQ 109.5 . . ? H6 C05Y HP 109.5 . . ? H6 C05Y HQ 109.5 . . ? HP C05Y HQ 109.5 . . ? C05O C06A H06A 109.5 . . ? C05O C06A H06B 109.5 . . ? C05O C06A H06C 109.5 . . ? H06A C06A H06B 109.5 . . ? H06A C06A H06C 109.5 . . ? H06B C06A H06C 109.5 . . ? C05B C06B H06D 109.5 . . ? C05B C06B H06E 109.5 . . ? C05B C06B H06F 109.5 . . ? H06D C06B H06E 109.5 . . ? H06D C06B H06F 109.5 . . ? H06E C06B H06F 109.5 . . ? C04Y C06D H06G 109.5 . . ? C04Y C06D H06H 109.5 . . ? C04Y C06D H06I 109.5 . . ? H06G C06D H06H 109.5 . . ? H06G C06D H06I 109.5 . . ? H06H C06D H06I 109.5 . . ? C05O C06E H06J 109.5 . . ? C05O C06E H06K 109.5 . . ? C05O C06E H06L 109.5 . . ? H06J C06E H06K 109.5 . . ? H06J C06E H06L 109.5 . . ? H06K C06E H06L 109.5 . . ? C9 C7 H7A 109.5 . . ? C9 C7 H7B 109.5 . . ? C9 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C04S C06H H06M 109.5 . . ? C04S C06H H06N 109.5 . . ? C04S C06H H06O 109.5 . . ? H06M C06H H06N 109.5 . . ? H06M C06H H06O 109.5 . . ? H06N C06H H06O 109.5 . . ? C05C C06J H06P 109.5 . . ? C05C C06J H06Q 109.5 . . ? C05C C06J H06R 109.5 . . ? H06P C06J H06Q 109.5 . . ? H06P C06J H06R 109.5 . . ? H06Q C06J H06R 109.5 . . ? C04S C06K H06S 109.5 . . ? C04S C06K H06T 109.5 . . ? C04S C06K H06U 109.5 . . ? H06S C06K H06T 109.5 . . ? H06S C06K H06U 109.5 . . ? H06T C06K H06U 109.5 . . ? C05B C06N H06V 109.5 . . ? C05B C06N H06W 109.5 . . ? C05B C06N H06X 109.5 . . ? H06V C06N H06W 109.5 . . ? H06V C06N H06X 109.5 . . ? H06W C06N H06X 109.5 . . ? C5 C06Q H06Y 109.5 . . ? C5 C06Q HR 109.5 . . ? C5 C06Q HS 109.5 . . ? H06Y C06Q HR 109.5 . . ? H06Y C06Q HS 109.5 . . ? HR C06Q HS 109.5 . . ? C9 C6 H6A 109.5 . . ? C9 C6 H6B 109.5 . . ? C9 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C04Y C06T H06Z 109.5 . . ? C04Y C06T HT 109.5 . . ? C04Y C06T HU 109.5 . . ? H06Z C06T HT 109.5 . . ? H06Z C06T HU 109.5 . . ? HT C06T HU 109.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C05B C06W H06 109.5 . . ? C05B C06W HV 109.5 . . ? C05B C06W HW 109.5 . . ? H06 C06W HV 109.5 . . ? H06 C06W HW 109.5 . . ? HV C06W HW 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? O0C C016 O0C 127.8(6) . 2_656 ? O0C C016 C017 116.1(3) 2_656 . ? O0C C016 C017 116.1(3) . . ? O09 C017 O09 125.9(6) . 2_656 ? O09 C017 C016 117.1(3) 2_656 . ? O09 C017 C016 117.1(3) . . ? O0B C018 O00I 130.0(4) . . ? O0B C018 C019 114.8(4) . . ? O00I C018 C019 115.2(4) . . ? O0D C019 O00M 127.0(4) . . ? O0D C019 C018 116.8(4) . . ? O00M C019 C018 116.2(4) . . ? C03A C020 C024 121.5(5) . . ? C03A C020 C028 119.1(5) . . ? C028 C020 C024 119.3(4) . . ? O00R C021 C02J 117.4(5) . . ? O00R C021 C033 120.0(5) . . ? C033 C021 C02J 122.3(5) . . ? C01T C022 C01Z 115.4(4) . . ? C01T C022 H02M 108.4 . . ? C01T C022 H02N 108.4 . . ? C01Z C022 H02M 108.4 . . ? C01Z C022 H02N 108.4 . . ? H02M C022 H02N 107.5 . . ? C01W C023 C03F 121.8(5) . . ? C02R C023 C01W 117.7(5) . . ? C02R C023 C03F 120.5(5) . . ? C02P C024 H02O 108.7 . . ? C02P C024 H02P 108.7 . . ? C020 C024 C02P 114.3(4) . . ? C020 C024 H02O 108.7 . . ? C020 C024 H02P 108.7 . . ? H02O C024 H02P 107.6 . . ? O00H C025 C01J 118.8(5) . . ? O00H C025 C030 121.0(5) . . ? C030 C025 C01J 120.2(5) . . ? O00U C026 O00U 127.7(7) 2_656 . ? O00U C026 C01A 116.1(3) . . ? O00U C026 C01A 116.1(3) 2_656 . ? C02E C027 C02V 119.2(5) . . ? C042 C027 C02E 118.7(5) . . ? C042 C027 C02V 122.0(5) . . ? O00Q C028 C01U 120.1(5) . . ? O00Q C028 C020 119.7(5) . . ? C01U C028 C020 120.1(5) . . ? C03K C029 C03R 123.4(5) . . ? C03K C029 C044 117.7(5) . . ? C044 C029 C03R 118.9(5) . . ? C04O C030 C03C 120.8(5) . . ? C04O C030 C025 119.3(5) . . ? C025 C030 C03C 119.7(5) . . ? C02K C031 C046 123.4(5) . . ? C048 C031 C02K 117.0(5) . . ? C048 C031 C046 118.9(5) . . ? C03L C032 C03S 120.4(5) . . ? C041 C032 C03L 119.8(5) . . ? C041 C032 C03S 119.7(5) . . ? C04R C033 C049 117.4(6) . . ? C021 C033 C04R 118.1(6) . . ? C021 C033 C049 124.0(5) . . ? C01B C034 C01L 121.3(4) . . ? C01B C034 H03R 107.0 . . ? C01B C034 H03S 107.0 . . ? C01L C034 H03R 107.0 . . ? C01L C034 H03S 107.0 . . ? H03R C034 H03S 106.7 . . ? C01T C035 H035 118.2 . . ? C03P C035 C01T 123.7(5) . . ? C03P C035 H035 118.2 . . ? C02M C036 H036 118.5 . . ? C04G C036 C02M 122.9(5) . . ? C04G C036 H036 118.5 . . ? C01X C037 C02A 119.1(4) . . ? C02X C037 C01X 118.5(5) . . ? C02X C037 C02A 122.2(5) . . ? C01R C038 C04J 110.5(5) . . ? C04A C038 C01R 110.5(5) . . ? C04A C038 C04J 109.7(6) . . ? C04A C038 C04M 110.9(5) . . ? C04M C038 C01R 108.2(5) . . ? C04M C038 C04J 107.0(5) . . ? C03H C040 C03J 123.4(5) . . ? C03M C040 C03H 115.8(5) . . ? C03M C040 C03J 120.7(5) . . ? C032 C041 H041 119.0 . . ? C032 C041 C043 122.1(6) . . ? C043 C041 H041 119.0 . . ? C04U C042 C027 122.8(5) . . ? C04U C042 H042 118.6 . . ? C027 C042 H042 118.6 . . ? C03W C043 C04Y 122.6(6) . . ? C03W C043 C041 117.2(5) . . ? C041 C043 C04Y 120.2(6) . . ? C03G C044 C029 122.5(6) . . ? C03G C044 H044 118.7 . . ? C029 C044 H044 118.7 . . ? C03A C045 C03N 116.9(5) . . ? C03A C045 C9 122.0(6) . . ? C03N C045 C9 121.0(5) . . ? C04B C046 H04P 106.8 . . ? C04B C046 H04Q 106.8 . . ? C031 C046 C04B 122.0(5) . . ? C031 C046 H04P 106.8 . . ? C031 C046 H04Q 106.8 . . ? H04P C046 H04Q 106.7 . . ? C03D C047 C051 122.6(5) . . ? C03Y C047 C03D 116.6(5) . . ? C03Y C047 C051 120.6(5) . . ? C04L C048 C031 122.8(6) . . ? C04L C048 H048 118.6 . . ? C031 C048 H048 118.6 . . ? C03Q C049 H04S 106.6 . . ? C03Q C049 H04T 106.6 . . ? C033 C049 C03Q 123.0(5) . . ? C033 C049 H04S 106.6 . . ? C033 C049 H04T 106.6 . . ? H04S C049 H04T 106.5 . . ? C02J C050 C04W 124.7(6) . . ? C02J C050 H050 117.6 . . ? C04W C050 H050 117.6 . . ? C05M C051 C05W 105.4(7) . . ? C05M C051 C047 109.9(6) . . ? C05U C051 C05M 110.1(7) . . ? C05U C051 C05W 112.3(7) . . ? C05U C051 C047 112.3(6) . . ? C05W C051 C047 106.6(6) . . ? C03U C052 C055 111.8(6) . . ? C05P C052 C03U 110.4(6) . . ? C05P C052 C055 108.8(7) . . ? C065 C052 C03U 108.2(7) . . ? C065 C052 C05P 109.8(7) . . ? C065 C052 C055 107.8(6) . . ? C04F C053 H7 109.5 . . ? C04F C053 HX 109.5 . . ? C04F C053 HY 109.5 . . ? H7 C053 HX 109.5 . . ? H7 C053 HY 109.5 . . ? HX C053 HY 109.5 . . ? C04F C054 H8 109.5 . . ? C04F C054 HZ 109.5 . . ? C04F C054 H19 109.5 . . ? H8 C054 HZ 109.5 . . ? H8 C054 H19 109.5 . . ? HZ C054 H19 109.5 . . ? C052 C055 H9 109.5 . . ? C052 C055 H20 109.5 . . ? C052 C055 H21 109.5 . . ? H9 C055 H20 109.5 . . ? H9 C055 H21 109.5 . . ? H20 C055 H21 109.5 . . ? C04H C056 H10 109.5 . . ? C04H C056 H22 109.5 . . ? C04H C056 H23 109.5 . . ? H10 C056 H22 109.5 . . ? H10 C056 H23 109.5 . . ? H22 C056 H23 109.5 . . ? C03P C057 C05S 106.2(6) . . ? C04Z C057 C03P 112.0(6) . . ? C04Z C057 C05S 105.5(7) . . ? C058 C057 C03P 114.7(6) . . ? C058 C057 C04Z 114.2(7) . . ? C058 C057 C05S 103.0(7) . . ? C057 C058 H11 109.5 . . ? C057 C058 H24 109.5 . . ? C057 C058 H25 109.5 . . ? H11 C058 H24 109.5 . . ? H11 C058 H25 109.5 . . ? H24 C058 H25 109.5 . . ? C04H C060 H12 109.5 . . ? C04H C060 H26 109.5 . . ? C04H C060 H27 109.5 . . ? H12 C060 H26 109.5 . . ? H12 C060 H27 109.5 . . ? H26 C060 H27 109.5 . . ? C04I C062 H13 109.5 . . ? C04I C062 H28 109.5 . . ? C04I C062 H29 109.5 . . ? H13 C062 H28 109.5 . . ? H13 C062 H29 109.5 . . ? H28 C062 H29 109.5 . . ? C04X C064 H14 109.5 . . ? C04X C064 H30 109.5 . . ? C04X C064 H31 109.5 . . ? H14 C064 H30 109.5 . . ? H14 C064 H31 109.5 . . ? H30 C064 H31 109.5 . . ? C052 C065 H15 109.5 . . ? C052 C065 H32 109.5 . . ? C052 C065 H33 109.5 . . ? H15 C065 H32 109.5 . . ? H15 C065 H33 109.5 . . ? H32 C065 H33 109.5 . . ? C04Y C067 H16 109.5 . . ? C04Y C067 H34 109.5 . . ? C04Y C067 H35 109.5 . . ? H16 C067 H34 109.5 . . ? H16 C067 H35 109.5 . . ? H34 C067 H35 109.5 . . ? C04E C069 H17 109.5 . . ? C04E C069 H36 109.5 . . ? C04E C069 H37 109.5 . . ? H17 C069 H36 109.5 . . ? H17 C069 H37 109.5 . . ? H36 C069 H37 109.5 . . ? H18 C05I H38 109.5 . . ? H18 C05I H39 109.5 . . ? H38 C05I H39 109.5 . . ? C068 C05I H18 109.5 . . ? C068 C05I H38 109.5 . . ? C068 C05I H39 109.5 . . ? N05Z C068 C05I 178.5(11) . . ? Ti3 Na1 Ti2 58.63(17) . . ? O00K Na1 Ti2 25.43(16) . . ? O00K Na1 Ti3 80.5(3) . . ? O00K Na1 C01E 25.57(17) . . ? O00K Na1 O1 90.7(5) . . ? O010 Na1 Ti2 79.2(3) . . ? O010 Na1 Ti3 22.74(16) . . ? O010 Na1 O00K 102.6(4) . . ? O010 Na1 C01E 127.8(5) . . ? O010 Na1 O1 90.8(5) . . ? N2 Na1 Ti2 151.1(6) . . ? N2 Na1 Ti3 149.7(6) . . ? N2 Na1 O00K 129.7(6) . . ? N2 Na1 O010 127.7(7) . . ? N2 Na1 C01E 104.5(6) . . ? N2 Na1 O1 90.1(6) . . ? C01E Na1 Ti2 50.5(2) . . ? C01E Na1 Ti3 105.3(3) . . ? O1 Na1 Ti2 100.9(4) . . ? O1 Na1 Ti3 85.9(4) . . ? O1 Na1 C01E 86.5(4) . . ? Ti3 Na1A Ti2 59.81(10) . . ? O00K Na1A Ti2 24.92(10) . . ? O00K Na1A Ti3 84.73(18) . . ? O00K Na1A O011 82.9(2) . . ? O00K Na1A N2 105.4(4) . . ? O010 Na1A Ti2 77.74(18) . . ? O010 Na1A Ti3 28.05(13) . . ? O010 Na1A O00K 100.6(2) . . ? O010 Na1A O011 64.8(2) . . ? O010 Na1A N2 107.8(5) . . ? O011 Na1A Ti2 64.05(15) . . ? O011 Na1A Ti3 39.24(12) . . ? N2 Na1A Ti2 122.1(4) . . ? N2 Na1A Ti3 134.9(4) . . ? N2 Na1A O011 170.2(4) . . ? O1 Na1A Ti2 123.0(4) . . ? O1 Na1A Ti3 112.2(5) . . ? O1 Na1A O00K 116.5(4) . . ? O1 Na1A O010 123.0(5) . . ? O1 Na1A O011 78.0(4) . . ? O1 Na1A N2 102.3(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti1 Ti3 O010 Na1 127.3(5) . . . . ? Ti1 Ti3 O010 Na1A 102.2(3) . . . . ? Ti1 O0B C018 O00I 176.3(4) . . . . ? Ti1 O0B C018 C019 -5.5(5) . . . . ? Ti1 O0D C019 O00M -174.9(3) . . . . ? Ti1 O0D C019 C018 5.3(5) . . . . ? Ti1 O00F C01W C01T -98.6(5) . . . . ? Ti1 O00F C01W C023 80.9(5) . . . . ? Ti1 O00H C025 C01J -107.3(5) . . . . ? Ti1 O00H C025 C030 72.5(6) . . . . ? Ti1 O00P C01I C01M -98.7(5) . . . . ? Ti1 O00P C01I C02C 81.2(6) . . . . ? Ti2 O0A C01C C01B 73.0(6) . . . . ? Ti2 O0A C01C C01D -109.6(5) . . . . ? Ti2 O0C C016 O0C 172.5(2) . . . 2_656 ? Ti2 O0C C016 C017 -7.5(2) . . . . ? Ti2 O00E C01P C02B -97.5(5) . . . . ? Ti2 O00E C01P C02H 81.6(5) . . . . ? Ti2 O00K C01E C01L 81.4(6) . . . . ? Ti2 O00K C01E C01N -97.4(5) . . . . ? Ti2 O00K C01E Na1 163.1(6) . . . . ? Ti2 O09 C017 O09 -171.0(2) 2_656 . . 2_656 ? Ti2 O09 C017 C016 9.0(2) 2_656 . . . ? Ti3 Ti1 O00H C025 84.0(5) . . . . ? Ti3 Ti1 O00J Ti5 111.0(4) . . . . ? Ti3 Ti1 O00P C01I 117.4(4) . . . . ? Ti3 O00F C01W C01T 82.4(5) . . . . ? Ti3 O00F C01W C023 -98.0(4) . . . . ? Ti3 O00O C01H C01Z -85.8(5) . . . . ? Ti3 O00O C01H C02M 98.7(5) . . . . ? Ti4 O00I C018 O0B 174.7(4) . . . . ? Ti4 O00I C018 C019 -3.5(5) . . . . ? Ti4 O00L C03H C02P -100.1(5) . . . . ? Ti4 O00L C03H C040 79.7(6) . . . . ? Ti4 O00M C019 O0D -174.7(4) . . . . ? Ti4 O00M C019 C018 5.2(5) . . . . ? Ti4 O00R C021 C02J -112.2(5) . . . . ? Ti4 O00R C021 C033 74.0(6) . . . . ? Ti4 O00X C02W C03Q 81.7(6) . . . . ? Ti4 O00X C02W C04C -96.7(6) . . . . ? Ti5 Ti2 O0A C01C 83.2(4) . . . . ? Ti5 Ti2 O00K C01E 117.5(4) . . . . ? Ti5 Ti2 O00K Na1 -81.6(4) . . . . ? Ti5 Ti2 O00K Na1A -52.7(3) . . . . ? Ti5 Ti2 O00N Ti3 111.2(4) . . . . ? Ti5 Ti3 O010 Na1 25.7(6) . . . . ? Ti5 Ti3 O010 Na1A 0.7(4) . . . . ? Ti5 O00E C01P C02B 83.6(5) . . . . ? Ti5 O00E C01P C02H -97.3(5) . . . . ? Ti5 O00T C01X C01Y -86.6(6) . . . . ? Ti5 O00T C01X C037 98.6(6) . . . . ? Ti6 Ti4 O00R C021 85.1(5) . . . . ? Ti6 Ti4 O00X C02W 119.0(4) . . . . ? Ti6 Ti4 O00Y Ti8 114.2(4) . . . . ? Ti6 O00L C03H C02P 82.0(5) . . . . ? Ti6 O00L C03H C040 -98.2(5) . . . . ? Ti6 O00Q C028 C01U 101.7(6) . . . . ? Ti6 O00Q C028 C020 -82.1(6) . . . . ? Ti7 O00G C03K C02O -97.9(5) . . . . ? Ti7 O00G C03K C029 82.2(6) . . . . ? Ti7 O00S C02K C01V -97.3(6) . . . . ? Ti7 O00S C02K C031 82.0(6) . . . . ? Ti7 O00U C026 O00U 167.0(3) . . . 2_656 ? Ti7 O00U C026 C01A -13.0(3) . . . . ? Ti7 O00V C01A O00V -167.2(3) . . . 2_656 ? Ti7 O00V C01A C026 12.8(3) . . . . ? Ti7 O00W C02E C04B 74.2(7) . . . . ? Ti7 O00W C02E C027 -109.1(5) . . . . ? Ti8 Ti7 O00S C02K 118.3(4) . . . . ? Ti8 Ti7 O00W C02E 82.8(5) . . . . ? Ti8 Ti7 O014 Ti6 114.3(5) . . . . ? Ti8 O00G C03K C02O 82.4(6) . . . . ? Ti8 O00G C03K C029 -97.5(5) . . . . ? Ti8 O00Z C03L C03V 98.4(6) . . . . ? Ti8 O00Z C03L C032 -86.2(7) . . . . ? O0A Ti2 O00K C01E -93.5(4) . . . . ? O0A Ti2 O00K Na1 67.4(4) . . . . ? O0A Ti2 O00K Na1A 96.4(3) . . . . ? O0A Ti2 O00N Ti3 -70.5(3) . . . . ? O0A Ti2 O00N Ti5 178.32(14) . . . . ? O0A C01C C01D C02D -3.7(7) . . . . ? O0A C01C C01D C02F -178.3(4) . . . . ? O0B Ti1 O00H C025 -117.3(4) . . . . ? O0B Ti1 O00J Ti3 45.8(4) . . . . ? O0B Ti1 O00J Ti5 156.7(3) . . . . ? O0B Ti1 O00P C01I -0.8(4) . . . . ? O0B C018 C019 O0D 0.2(6) . . . . ? O0B C018 C019 O00M -179.7(4) . . . . ? O0C Ti2 O0A C01C -116.0(4) . . . . ? O0C Ti2 O00K C01E -1.3(4) . . . . ? O0C Ti2 O00K Na1 159.6(4) . . . . ? O0C Ti2 O00K Na1A -171.5(3) . . . . ? O0C Ti2 O00N Ti3 158.2(3) . . . . ? O0C Ti2 O00N Ti5 47.0(4) . . . . ? O0C C016 C017 O09 -1.1(2) . . . 2_656 ? O0C C016 C017 O09 178.9(2) 2_656 . . 2_656 ? O0C C016 C017 O09 -1.1(2) 2_656 . . . ? O0C C016 C017 O09 178.9(2) . . . . ? O0D Ti1 O00H C025 166.9(4) . . . . ? O0D Ti1 O00J Ti3 91.45(14) . . . . ? O0D Ti1 O00J Ti5 -157.6(3) . . . . ? O0D Ti1 O00P C01I -13.5(8) . . . . ? O00E Ti2 O00K C01E 81.9(4) . . . . ? O00E Ti2 O00K Na1 -117.2(4) . . . . ? O00E Ti2 O00K Na1A -88.3(3) . . . . ? O00E Ti2 O00N Ti3 111.8(3) . . . . ? O00E Ti2 O00N Ti5 0.57(14) . . . . ? O00E C01P C02B C01S -178.6(4) . . . . ? O00E C01P C02B C02Z 2.0(7) . . . . ? O00E C01P C02H C02S -2.4(7) . . . . ? O00E C01P C02H C03X 178.5(4) . . . . ? O00F Ti1 O00J Ti3 -1.80(14) . . . . ? O00F Ti1 O00J Ti5 109.2(3) . . . . ? O00F Ti1 O00P C01I 81.8(4) . . . . ? O00F Ti3 O010 Na1 146.8(5) . . . . ? O00F Ti3 O010 Na1A 121.7(3) . . . . ? O00F C01W C023 C02R 177.4(4) . . . . ? O00F C01W C023 C03F -2.3(7) . . . . ? O00G Ti7 O00S C02K 82.1(4) . . . . ? O00G Ti7 O014 Ti6 114.1(4) . . . . ? O00G Ti7 O014 Ti8 -0.25(16) . . . . ? O00G C03K C029 C03R -3.1(8) . . . . ? O00G C03K C029 C044 180.0(5) . . . . ? O00H Ti1 O00J Ti3 176.56(14) . . . . ? O00H Ti1 O00J Ti5 -72.5(4) . . . . ? O00H Ti1 O00P C01I -93.2(4) . . . . ? O00H C025 C030 C03C 7.9(7) . . . . ? O00H C025 C030 C04O -178.2(5) . . . . ? O00I Ti4 O00R C021 -114.5(5) . . . . ? O00I Ti4 O00X C02W 0.1(5) . . . . ? O00I Ti4 O00Y Ti6 44.0(5) . . . . ? O00I Ti4 O00Y Ti8 158.2(3) . . . . ? O00I C018 C019 O0D 178.7(4) . . . . ? O00I C018 C019 O00M -1.2(6) . . . . ? O00J Ti1 O00H C025 79.4(4) . . . . ? O00J Ti1 O00P C01I 163.2(4) . . . . ? O00J Ti3 O010 Na1 73.4(7) . . . . ? O00J Ti3 O010 Na1A 48.3(6) . . . . ? O00K Ti2 O0A C01C -25.7(4) . . . . ? O00K Ti2 O00N Ti3 25.2(4) . . . . ? O00K Ti2 O00N Ti5 -86.02(16) . . . . ? O00K C01E C01L C03D 177.0(5) . . . . ? O00K C01E C01L C034 -13.1(8) . . . . ? O00K C01E C01N C02S 8.7(7) . . . . ? O00K C01E C01N C03Y -175.7(5) . . . . ? O00L Ti4 O00X C02W 83.0(5) . . . . ? O00L Ti4 O00Y Ti6 0.18(15) . . . . ? O00L Ti4 O00Y Ti8 114.3(4) . . . . ? O00L C03H C040 C03J -1.1(7) . . . . ? O00L C03H C040 C03M 178.9(5) . . . . ? O00M Ti4 O00R C021 169.3(5) . . . . ? O00M Ti4 O00X C02W -12.9(9) . . . . ? O00M Ti4 O00Y Ti6 92.37(16) . . . . ? O00M Ti4 O00Y Ti8 -153.5(4) . . . . ? O00N Ti2 O0A C01C 81.1(4) . . . . ? O00N Ti2 O00K C01E 162.1(4) . . . . ? O00N Ti2 O00K Na1 -37.0(4) . . . . ? O00N Ti2 O00K Na1A -8.1(3) . . . . ? O00N Ti3 O010 Na1 -26.7(5) . . . . ? O00N Ti3 O010 Na1A -51.8(3) . . . . ? O00O Ti3 O010 Na1 -118.9(5) . . . . ? O00O Ti3 O010 Na1A -143.9(3) . . . . ? O00O C01H C01Z C02U -177.6(5) . . . . ? O00O C01H C01Z C022 3.7(7) . . . . ? O00O C01H C02M C02D -1.3(7) . . . . ? O00O C01H C02M C036 176.1(5) . . . . ? O00P Ti1 O00H C025 -26.6(4) . . . . ? O00P Ti1 O00J Ti3 -87.76(16) . . . . ? O00P Ti1 O00J Ti5 23.2(4) . . . . ? O00P C01I C01M C01G -175.5(4) . . . . ? O00P C01I C01M C03F 7.7(7) . . . . ? O00P C01I C02C C02L 175.2(5) . . . . ? O00P C01I C02C C03C -13.5(7) . . . . ? O00R Ti4 O00X C02W -92.6(5) . . . . ? O00R Ti4 O00Y Ti6 177.23(15) . . . . ? O00R Ti4 O00Y Ti8 -68.6(4) . . . . ? O00R C021 C033 C04R 174.8(5) . . . . ? O00R C021 C033 C049 2.0(8) . . . . ? O00S Ti7 O00W C02E -28.3(5) . . . . ? O00S Ti7 O014 Ti6 26.9(4) . . . . ? O00S Ti7 O014 Ti8 -87.47(18) . . . . ? O00S C02K C031 C046 -13.5(8) . . . . ? O00S C02K C031 C048 176.5(5) . . . . ? O00T C01X C01Y C01K -173.9(5) . . . . ? O00T C01X C01Y C02Z 3.3(7) . . . . ? O00T C01X C037 C02A -1.0(8) . . . . ? O00T C01X C037 C02X 174.7(5) . . . . ? O00U Ti7 O00S C02K -2.2(4) . . . . ? O00U Ti7 O00W C02E -118.7(4) . . . . ? O00U Ti7 O014 Ti6 163.1(3) . . . . ? O00U Ti7 O014 Ti8 48.8(5) . . . . ? O00V Ti7 O00S C02K -19.0(9) . . . . ? O00V Ti7 O00W C02E 164.6(5) . . . . ? O00V Ti7 O014 Ti6 -152.6(4) . . . . ? O00V Ti7 O014 Ti8 93.01(17) . . . . ? O00V C01A C026 O00U 0.2(3) . . . . ? O00V C01A C026 O00U -179.8(3) 2_656 . . . ? O00V C01A C026 O00U -179.8(3) . . . 2_656 ? O00V C01A C026 O00U 0.2(3) 2_656 . . 2_656 ? O00W Ti7 O00S C02K -92.2(4) . . . . ? O00W Ti7 O014 Ti6 -69.2(4) . . . . ? O00W Ti7 O014 Ti8 176.42(16) . . . . ? O00W C02E C04B C04V 178.6(6) . . . . ? O00W C02E C04B C046 7.0(9) . . . . ? O00W C02E C027 C02V -4.8(8) . . . . ? O00W C02E C027 C042 -179.5(5) . . . . ? O00X Ti4 O00R C021 -25.1(5) . . . . ? O00X Ti4 O00Y Ti6 -86.69(18) . . . . ? O00X Ti4 O00Y Ti8 27.5(4) . . . . ? O00X C02W C03Q C04D 175.7(5) . . . . ? O00X C02W C03Q C049 -14.7(8) . . . . ? O00X C02W C04C C03J 5.9(8) . . . . ? O00X C02W C04C C04K -176.8(5) . . . . ? O00Y Ti4 O00R C021 81.7(5) . . . . ? O00Y Ti4 O00X C02W 163.3(4) . . . . ? O00Z C03L C03V C03O -1.6(9) . . . . ? O00Z C03L C03V C03W 174.8(6) . . . . ? O00Z C03L C032 C03S 2.5(9) . . . . ? O00Z C03L C032 C041 -174.5(6) . . . . ? O09 Ti2 O0A C01C 167.5(4) 2_656 . . . ? O09 Ti2 O00K C01E -19.2(8) 2_656 . . . ? O09 Ti2 O00K Na1 141.7(6) 2_656 . . . ? O09 Ti2 O00K Na1A 170.6(5) 2_656 . . . ? O09 Ti2 O00N Ti3 -154.5(3) 2_656 . . . ? O09 Ti2 O00N Ti5 94.29(15) 2_656 . . . ? O011 Ti3 O010 Na1 49.1(5) . . . . ? O011 Ti3 O010 Na1A 24.1(3) . . . . ? O014 Ti7 O00S C02K 163.1(4) . . . . ? O014 Ti7 O00W C02E 78.2(5) . . . . ? C01B C01C C01D C02D 173.6(4) . . . . ? C01B C01C C01D C02F -1.0(7) . . . . ? C01B C01Q C01R C02F 0.1(8) . . . . ? C01B C01Q C01R C038 -176.3(5) . . . . ? C01C C01B C01Q C01R 0.0(8) . . . . ? C01C C01B C034 C01L -95.6(6) . . . . ? C01C C01D C02D C02M 143.5(5) . . . . ? C01C C01D C02F C01R 1.2(8) . . . . ? C01D C02D C02M C01H -105.2(5) . . . . ? C01D C02D C02M C036 77.4(6) . . . . ? C01E C01L C03D C047 0.4(9) . . . . ? C01E C01L C034 C01B 54.7(7) . . . . ? C01E C01N C02S C02H 89.3(6) . . . . ? C01E C01N C03Y C047 -3.3(9) . . . . ? C01G C01M C03F C023 -87.5(6) . . . . ? C01G C02N C04F C05A -115.7(6) . . . . ? C01G C02N C04F C053 3.1(9) . . . . ? C01G C02N C04F C054 126.1(6) . . . . ? C01H C01Z C02U C04G 2.2(9) . . . . ? C01H C01Z C022 C01T 88.5(6) . . . . ? C01H C02M C036 C04G 0.5(8) . . . . ? C01I C01M C03F C023 89.3(6) . . . . ? C01I C02C C02L C02N 1.0(8) . . . . ? C01I C02C C03C C030 58.4(7) . . . . ? C01J C02A C037 C01X -102.2(6) . . . . ? C01J C02A C037 C02X 82.3(6) . . . . ? C01J C03T C04Q C04O 1.5(11) . . . . ? C01J C03T C04Q C2 176.8(8) . . . . ? C01J C025 C030 C03C -172.2(5) . . . . ? C01J C025 C030 C04O 1.7(8) . . . . ? C01K C01Y C02Z C02B -94.6(6) . . . . ? C01K C03B C04E C05K -171.3(6) . . . . ? C01K C03B C04E C05L -49.8(9) . . . . ? C01K C03B C04E C069 71.5(8) . . . . ? C01L C01E C01N C02S -170.2(5) . . . . ? C01L C01E C01N C03Y 5.5(8) . . . . ? C01L C03D C047 C03Y 1.7(9) . . . . ? C01L C03D C047 C051 177.9(6) . . . . ? C01M C01G C02N C02L -3.4(8) . . . . ? C01M C01G C02N C04F 177.4(5) . . . . ? C01M C01I C02C C02L -5.0(8) . . . . ? C01M C01I C02C C03C 166.4(5) . . . . ? C01M C03F C023 C01W -93.2(6) . . . . ? C01M C03F C023 C02R 87.1(6) . . . . ? C01N C01E C01L C03D -4.1(8) . . . . ? C01N C01E C01L C034 165.7(5) . . . . ? C01N C03Y C047 C03D -0.2(10) . . . . ? C01N C03Y C047 C051 -176.5(6) . . . . ? C01P C02B C02Z C01Y -99.7(5) . . . . ? C01P C02H C02S C01N -93.5(6) . . . . ? C01P C02H C03X C02G 0.9(8) . . . . ? C01Q C01B C01C O0A 177.7(4) . . . . ? C01Q C01B C01C C01D 0.4(7) . . . . ? C01Q C01B C034 C01L 93.7(6) . . . . ? C01Q C01R C02F C01D -0.7(8) . . . . ? C01Q C01R C038 C04A -60.3(7) . . . . ? C01Q C01R C038 C04J 178.2(5) . . . . ? C01Q C01R C038 C04M 61.3(7) . . . . ? C01S C02B C02Z C01Y 80.9(6) . . . . ? C01S C02G C03X C02H 0.8(9) . . . . ? C01S C02G C04H C05G -123.5(8) . . . . ? C01S C02G C04H C056 -6.4(9) . . . . ? C01S C02G C04H C060 113.7(8) . . . . ? C01T C01W C023 C02R -3.1(7) . . . . ? C01T C01W C023 C03F 177.3(4) . . . . ? C01U C02V C027 C02E 143.2(5) . . . . ? C01U C02V C027 C042 -42.4(8) . . . . ? C01U C03N C045 C03A -0.7(9) . . . . ? C01U C03N C045 C9 -178.8(6) . . . . ? C01V C02K C031 C046 165.9(6) . . . . ? C01V C02K C031 C048 -4.2(8) . . . . ? C01V C02T C04L C05C -178.3(6) . . . . ? C01V C02T C04L C048 -1.5(10) . . . . ? C01V C03R C029 C03K -92.0(6) . . . . ? C01V C03R C029 C044 84.8(6) . . . . ? C01W C01T C022 C01Z -99.5(6) . . . . ? C01W C01T C035 C03P 1.0(8) . . . . ? C01X C01Y C02Z C02B 88.2(6) . . . . ? C01Y C01K C03B C02X 0.3(8) . . . . ? C01Y C01K C03B C04E -179.0(5) . . . . ? C01Y C01X C037 C02A -175.8(5) . . . . ? C01Y C01X C037 C02X -0.2(8) . . . . ? C01Z C01H C02M C02D -176.9(5) . . . . ? C01Z C01H C02M C036 0.6(7) . . . . ? C01Z C02U C04G C04S 179.1(6) . . . . ? C01Z C02U C04G C036 -1.1(9) . . . . ? C02A C01J C03T C04Q -174.4(6) . . . . ? C02A C01J C025 O00H -7.2(7) . . . . ? C02A C01J C025 C030 173.0(5) . . . . ? C02B C01P C02H C02S 176.7(4) . . . . ? C02B C01P C02H C03X -2.4(7) . . . . ? C02B C01S C02G C03X -1.0(8) . . . . ? C02B C01S C02G C04H 179.2(5) . . . . ? C02C C01I C01M C01G 4.6(7) . . . . ? C02C C01I C01M C03F -172.2(5) . . . . ? C02C C02L C02N C01G 3.0(8) . . . . ? C02C C02L C02N C04F -177.8(5) . . . . ? C02C C03C C030 C04O 86.2(7) . . . . ? C02C C03C C030 C025 -100.0(6) . . . . ? C02D C01D C02F C01R -173.2(5) . . . . ? C02D C02M C036 C04G 178.0(5) . . . . ? C02E C04B C04V C04U 0.0(12) . . . . ? C02E C04B C046 C031 -95.3(8) . . . . ? C02E C027 C042 C04U 1.7(11) . . . . ? C02F C01D C02D C02M -42.2(7) . . . . ? C02F C01R C038 C04A 123.6(6) . . . . ? C02F C01R C038 C04J 2.0(8) . . . . ? C02F C01R C038 C04M -114.8(6) . . . . ? C02G C01S C02B C01P -0.5(7) . . . . ? C02G C01S C02B C02Z 178.9(5) . . . . ? C02H C01P C02B C01S 2.2(7) . . . . ? C02H C01P C02B C02Z -177.1(4) . . . . ? C02J C03O C03V C03L -104.3(7) . . . . ? C02J C03O C03V C03W 79.4(7) . . . . ? C02J C021 C033 C04R 1.3(9) . . . . ? C02J C021 C033 C049 -171.5(5) . . . . ? C02K C01V C02T C04L -0.8(9) . . . . ? C02K C01V C03R C029 86.5(6) . . . . ? C02K C031 C046 C04B 54.5(9) . . . . ? C02K C031 C048 C04L 1.9(10) . . . . ? C02L C02C C03C C030 -130.3(6) . . . . ? C02L C02N C04F C05A 65.2(7) . . . . ? C02L C02N C04F C053 -176.0(6) . . . . ? C02L C02N C04F C054 -53.1(8) . . . . ? C02M C01H C01Z C02U -1.9(8) . . . . ? C02M C01H C01Z C022 179.3(5) . . . . ? C02N C01G C01M C01I -0.4(8) . . . . ? C02N C01G C01M C03F 176.4(5) . . . . ? C02O C03K C029 C03R 177.1(5) . . . . ? C02O C03K C029 C044 0.2(8) . . . . ? C02O C03S C032 C03L 91.2(7) . . . . ? C02O C03S C032 C041 -91.8(7) . . . . ? C02P C03H C040 C03J 178.7(5) . . . . ? C02P C03H C040 C03M -1.3(8) . . . . ? C02Q C03M C040 C03H 0.4(8) . . . . ? C02Q C03M C040 C03J -179.6(5) . . . . ? C02R C03P C035 C01T -3.7(8) . . . . ? C02R C03P C057 C04Z -133.7(7) . . . . ? C02R C03P C057 C05S 111.6(7) . . . . ? C02R C03P C057 C058 -1.5(10) . . . . ? C02S C01N C03Y C047 172.2(6) . . . . ? C02S C02H C03X C02G -178.3(5) . . . . ? C02T C01V C02K O00S -176.9(5) . . . . ? C02T C01V C02K C031 3.7(8) . . . . ? C02T C01V C03R C029 -86.8(6) . . . . ? C02T C04L C05C C05X 56.1(10) . . . . ? C02T C04L C05C C05Y 170.8(8) . . . . ? C02T C04L C05C C06J -63.8(9) . . . . ? C02T C04L C048 C031 0.9(11) . . . . ? C02U C01Z C022 C01T -90.2(6) . . . . ? C02U C04G C04S C05T -72.5(10) . . . . ? C02U C04G C04S C06H 49.1(9) . . . . ? C02U C04G C04S C06K 161.8(8) . . . . ? C02U C04G C036 C02M -0.3(9) . . . . ? C02V C01U C03N C045 176.2(5) . . . . ? C02V C01U C028 O00Q 0.2(8) . . . . ? C02V C01U C028 C020 -176.0(5) . . . . ? C02V C027 C042 C04U -172.8(7) . . . . ? C02W C03Q C04D C03U 1.3(9) . . . . ? C02W C03Q C049 C033 56.9(8) . . . . ? C02W C04C C04K C03U 1.1(10) . . . . ? C02X C03B C04E C05K 9.4(9) . . . . ? C02X C03B C04E C05L 130.9(7) . . . . ? C02X C03B C04E C069 -107.8(8) . . . . ? C03A C020 C024 C02P -92.3(6) . . . . ? C03A C020 C028 O00Q -175.8(5) . . . . ? C03A C020 C028 C01U 0.3(8) . . . . ? C03B C01K C01Y C01X -1.2(8) . . . . ? C03B C01K C01Y C02Z -178.4(5) . . . . ? C03B C02X C037 C01X -0.7(8) . . . . ? C03B C02X C037 C02A 174.8(5) . . . . ? C03C C02C C02L C02N -170.5(5) . . . . ? C03D C01L C034 C01B -135.4(5) . . . . ? C03D C047 C051 C05M -128.0(8) . . . . ? C03D C047 C051 C05U -5.1(10) . . . . ? C03D C047 C051 C05W 118.4(8) . . . . ? C03H C02P C03I C02Q 0.7(8) . . . . ? C03H C02P C024 C020 -101.6(6) . . . . ? C03I C02P C03H O00L -179.4(4) . . . . ? C03I C02P C03H C040 0.8(8) . . . . ? C03I C02P C024 C020 80.1(6) . . . . ? C03I C02Q C03M C040 1.0(9) . . . . ? C03I C02Q C04I C05D -122.5(7) . . . . ? C03I C02Q C04I C05F -5.2(9) . . . . ? C03I C02Q C04I C062 115.2(7) . . . . ? C03J C04C C04K C03U 178.3(6) . . . . ? C03K C02O C03S C032 -98.2(6) . . . . ? C03K C02O C03Z C03G -0.1(9) . . . . ? C03K C029 C044 C03G 1.0(8) . . . . ? C03L C03V C03W C043 0.3(10) . . . . ? C03L C032 C041 C043 -1.1(11) . . . . ? C03M C02Q C03I C02P -1.5(8) . . . . ? C03M C02Q C04I C05D 58.2(9) . . . . ? C03M C02Q C04I C05F 175.6(6) . . . . ? C03M C02Q C04I C062 -64.0(8) . . . . ? C03N C01U C02V C027 82.5(6) . . . . ? C03N C01U C028 O00Q 176.1(5) . . . . ? C03N C01U C028 C020 0.0(8) . . . . ? C03O C02J C021 O00R -2.5(7) . . . . ? C03O C02J C021 C033 171.2(5) . . . . ? C03O C02J C050 C04W -168.8(6) . . . . ? C03O C03V C03W C043 176.7(6) . . . . ? C03P C02R C023 C01W 0.1(8) . . . . ? C03P C02R C023 C03F 179.8(5) . . . . ? C03Q C02W C04C C03J -172.4(5) . . . . ? C03Q C02W C04C C04K 4.8(8) . . . . ? C03R C01V C02K O00S 9.7(8) . . . . ? C03R C01V C02K C031 -169.6(5) . . . . ? C03R C01V C02T C04L 172.6(6) . . . . ? C03R C029 C044 C03G -176.1(5) . . . . ? C03S C02O C03K O00G 0.6(8) . . . . ? C03S C02O C03K C029 -179.6(5) . . . . ? C03S C02O C03Z C03G 179.0(6) . . . . ? C03S C032 C041 C043 -178.2(6) . . . . ? C03T C01J C02A C037 -38.4(7) . . . . ? C03T C01J C025 O00H 178.3(5) . . . . ? C03T C01J C025 C030 -1.5(8) . . . . ? C03T C04Q C2 C3 165.4(9) . . . . ? C03T C04Q C2 C1 -68.9(13) . . . . ? C03T C04Q C2 C4 43.3(12) . . . . ? C03V C03L C032 C03S 177.9(6) . . . . ? C03V C03L C032 C041 0.9(10) . . . . ? C03V C03W C043 C04Y -178.8(6) . . . . ? C03V C03W C043 C041 -0.5(10) . . . . ? C03X C02G C04H C05G 56.7(9) . . . . ? C03X C02G C04H C056 173.8(6) . . . . ? C03X C02G C04H C060 -66.1(8) . . . . ? C03X C02H C02S C01N 85.6(6) . . . . ? C03Y C01N C02S C02H -86.2(6) . . . . ? C03Y C047 C051 C05M 48.1(10) . . . . ? C03Y C047 C051 C05U 171.0(7) . . . . ? C03Y C047 C051 C05W -65.5(9) . . . . ? C03Z C02O C03K O00G 179.6(5) . . . . ? C03Z C02O C03K C029 -0.6(8) . . . . ? C03Z C02O C03S C032 82.8(7) . . . . ? C03Z C03G C04X C05J -1.6(10) . . . . ? C03Z C03G C04X C05Q 117.9(7) . . . . ? C03Z C03G C04X C064 -122.6(8) . . . . ? C03Z C03G C044 C029 -1.6(9) . . . . ? C04B C02E C027 C02V 171.7(5) . . . . ? C04B C02E C027 C042 -2.9(9) . . . . ? C04C C02W C03Q C04D -5.9(8) . . . . ? C04C C02W C03Q C049 163.7(5) . . . . ? C04C C03J C040 C03H -92.1(6) . . . . ? C04C C03J C040 C03M 87.8(6) . . . . ? C04D C03Q C049 C033 -133.7(6) . . . . ? C04D C03U C04K C04C -5.6(10) . . . . ? C04D C03U C052 C05P -112.3(7) . . . . ? C04D C03U C052 C055 8.9(10) . . . . ? C04D C03U C052 C065 127.4(7) . . . . ? C04H C02G C03X C02H -179.4(5) . . . . ? C04I C02Q C03I C02P 179.2(5) . . . . ? C04I C02Q C03M C040 -179.7(6) . . . . ? C04K C03U C04D C03Q 4.4(10) . . . . ? C04K C03U C052 C05P 61.4(9) . . . . ? C04K C03U C052 C055 -177.4(7) . . . . ? C04K C03U C052 C065 -58.8(9) . . . . ? C04O C04Q C2 C3 -19.6(14) . . . . ? C04O C04Q C2 C1 106.2(10) . . . . ? C04O C04Q C2 C4 -141.7(9) . . . . ? C04Q C04O C030 C03C 173.6(6) . . . . ? C04Q C04O C030 C025 -0.2(9) . . . . ? C04R C04W C05B C06B -115.6(9) . . . . ? C04R C04W C05B C06N 5.5(11) . . . . ? C04R C04W C05B C06W 124.6(9) . . . . ? C04R C04W C050 C02J -5.0(10) . . . . ? C04R C033 C049 C03Q 94.7(7) . . . . ? C04S C04G C036 C02M 179.5(6) . . . . ? C04V C04B C046 C031 93.4(8) . . . . ? C04V C04U C05O C05N 179.4(9) . . . . ? C04V C04U C05O C06A 63.0(10) . . . . ? C04V C04U C05O C06E -57.8(12) . . . . ? C04V C04U C042 C027 0.3(12) . . . . ? C04W C04R C033 C021 -1.8(10) . . . . ? C04W C04R C033 C049 171.5(6) . . . . ? C04X C03G C03Z C02O -178.8(6) . . . . ? C04X C03G C044 C029 178.4(6) . . . . ? C05B C04W C050 C02J 174.4(7) . . . . ? C05C C04L C048 C031 177.6(7) . . . . ? C8 C9 C045 C03A 137.9(7) . . . . ? C8 C9 C045 C03N -44.1(10) . . . . ? C05O C04U C04V C04B -176.2(8) . . . . ? C05O C04U C042 C027 175.1(8) . . . . ? C06D C04Y C043 C03W 0.9(11) . . . . ? C06D C04Y C043 C041 -177.3(8) . . . . ? C7 C9 C045 C03A 14.9(11) . . . . ? C7 C9 C045 C03N -167.1(8) . . . . ? C6 C9 C045 C03A -110.1(8) . . . . ? C6 C9 C045 C03N 67.9(9) . . . . ? C06T C04Y C043 C03W 126.5(9) . . . . ? C06T C04Y C043 C041 -51.6(11) . . . . ? C020 C03A C045 C03N 1.0(9) . . . . ? C020 C03A C045 C9 179.0(6) . . . . ? C021 C02J C03O C03V 142.8(5) . . . . ? C021 C02J C050 C04W 4.5(9) . . . . ? C021 C033 C049 C03Q -92.5(7) . . . . ? C022 C01T C01W O00F 1.9(7) . . . . ? C022 C01T C01W C023 -177.6(4) . . . . ? C022 C01T C035 C03P -178.9(5) . . . . ? C022 C01Z C02U C04G -179.0(5) . . . . ? C023 C02R C03P C035 3.1(8) . . . . ? C023 C02R C03P C057 -173.5(6) . . . . ? C024 C02P C03H O00L 2.2(7) . . . . ? C024 C02P C03H C040 -177.6(5) . . . . ? C024 C02P C03I C02Q 179.1(5) . . . . ? C024 C020 C028 O00Q 1.1(7) . . . . ? C024 C020 C028 C01U 177.2(5) . . . . ? C025 C01J C02A C037 147.3(5) . . . . ? C025 C01J C03T C04Q -0.1(9) . . . . ? C027 C02E C04B C04V 2.1(10) . . . . ? C027 C02E C04B C046 -169.5(6) . . . . ? C028 C01U C02V C027 -101.6(6) . . . . ? C028 C01U C03N C045 0.2(9) . . . . ? C028 C020 C024 C02P 90.8(6) . . . . ? C030 C04O C04Q C03T -1.4(10) . . . . ? C030 C04O C04Q C2 -176.7(8) . . . . ? C032 C03L C03V C03O -176.9(6) . . . . ? C032 C03L C03V C03W -0.5(9) . . . . ? C032 C041 C043 C03W 0.9(10) . . . . ? C032 C041 C043 C04Y 179.2(7) . . . . ? C033 C04R C04W C05B -175.9(7) . . . . ? C033 C04R C04W C050 3.4(10) . . . . ? C034 C01B C01C O0A 6.7(7) . . . . ? C034 C01B C01C C01D -170.6(4) . . . . ? C034 C01B C01Q C01R 171.1(5) . . . . ? C034 C01L C03D C047 -169.8(5) . . . . ? C035 C01T C01W O00F -177.9(4) . . . . ? C035 C01T C01W C023 2.5(7) . . . . ? C035 C01T C022 C01Z 80.4(6) . . . . ? C035 C03P C057 C04Z 49.8(9) . . . . ? C035 C03P C057 C05S -64.9(8) . . . . ? C035 C03P C057 C058 -178.0(7) . . . . ? C036 C04G C04S C05T 107.7(9) . . . . ? C036 C04G C04S C06H -130.7(8) . . . . ? C036 C04G C04S C06K -18.0(11) . . . . ? C037 C01X C01Y C01K 1.1(8) . . . . ? C037 C01X C01Y C02Z 178.3(5) . . . . ? C037 C02X C03B C01K 0.6(8) . . . . ? C037 C02X C03B C04E 179.9(6) . . . . ? C038 C01R C02F C01D 175.5(5) . . . . ? C040 C03J C04C C02W 87.9(7) . . . . ? C040 C03J C04C C04K -89.3(7) . . . . ? C042 C04U C04V C04B -1.2(13) . . . . ? C042 C04U C05O C05N 4.7(15) . . . . ? C042 C04U C05O C06A -111.7(9) . . . . ? C042 C04U C05O C06E 127.5(10) . . . . ? C044 C03G C03Z C02O 1.1(9) . . . . ? C044 C03G C04X C05J 178.5(7) . . . . ? C044 C03G C04X C05Q -62.0(9) . . . . ? C044 C03G C04X C064 57.5(9) . . . . ? C045 C03A C020 C024 -177.7(5) . . . . ? C045 C03A C020 C028 -0.8(8) . . . . ? C046 C04B C04V C04U 171.6(7) . . . . ? C046 C031 C048 C04L -168.7(7) . . . . ? C048 C04L C05C C05X -120.6(8) . . . . ? C048 C04L C05C C05Y -5.9(11) . . . . ? C048 C04L C05C C06J 119.5(9) . . . . ? C048 C031 C046 C04B -135.6(6) . . . . ? C049 C03Q C04D C03U -168.5(6) . . . . ? C050 C02J C03O C03V -44.0(8) . . . . ? C050 C02J C021 O00R -176.3(5) . . . . ? C050 C02J C021 C033 -2.6(8) . . . . ? C050 C04W C05B C06B 65.0(9) . . . . ? C050 C04W C05B C06N -173.8(8) . . . . ? C050 C04W C05B C06W -54.7(11) . . . . ? C052 C03U C04D C03Q 178.3(6) . . . . ? C052 C03U C04K C04C -179.6(6) . . . . ? C057 C03P C035 C01T 173.1(6) . . . . ? C067 C04Y C043 C03W -115.0(9) . . . . ? C067 C04Y C043 C041 66.8(10) . . . . ? Na1 Ti2 O0A C01C 5.2(4) . . . . ? Na1 Ti2 O00K C01E -160.9(6) . . . . ? Na1 Ti2 O00K Na1A 28.9(4) . . . . ? Na1 Ti2 O00N Ti3 5.6(4) . . . . ? Na1 Ti2 O00N Ti5 -105.6(3) . . . . ? Na1 Ti3 O010 Na1A -25.0(4) . . . . ? Na1 O00K C01E C01L -81.7(6) . . . . ? Na1 O00K C01E C01N 99.4(6) . . . . ? Na1 C01E C01L C03D 127.1(5) . . . . ? Na1 C01E C01L C034 -63.1(6) . . . . ? Na1 C01E C01N C02S 63.9(6) . . . . ? Na1 C01E C01N C03Y -120.5(5) . . . . ? Na1A Ti2 O0A C01C 8.1(4) . . . . ? Na1A Ti2 O00K C01E 170.2(5) . . . . ? Na1A Ti2 O00K Na1 -28.9(4) . . . . ? Na1A Ti2 O00N Ti3 20.4(3) . . . . ? Na1A Ti2 O00N Ti5 -90.74(19) . . . . ? Na1A Ti3 O010 Na1 25.0(4) . . . . ? Na1A O00K C01E C01L -107.4(5) . . . . ? Na1A O00K C01E C01N 73.7(5) . . . . ? Na1A O00K C01E Na1 -25.7(3) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.096 0.250 59.3 8.9 ? 2 0.500 0.000 0.500 1828.0 365.5 ? 3 -0.500 0.000 0.000 1828.0 365.5 ? 4 0.000 0.238 0.750 765.5 181.3 ? 5 0.000 0.257 0.250 376.2 0.0 ? 6 0.000 0.426 0.250 55.9 5.3 ? 7 0.000 0.500 0.000 1828.0 365.5 ? 8 0.000 0.500 0.500 1828.0 365.5 ? 9 0.000 0.574 0.750 55.9 5.3 ? 10 0.000 0.762 0.250 765.5 181.3 ? 11 0.000 0.743 0.750 376.2 0.0 ? 12 0.000 0.904 0.750 59.3 8.9 ? 13 0.500 0.262 0.250 765.5 181.3 ? 14 0.500 0.738 0.750 765.5 181.3 ? 15 0.500 0.243 0.750 376.2 0.0 ? 16 0.500 0.757 0.250 376.2 0.0 ? 17 0.500 0.404 0.750 59.3 8.9 ? 18 0.500 0.596 0.250 59.3 8.9 ? 19 0.500 0.074 0.750 55.9 5.3 ? 20 0.500 0.926 0.250 55.9 5.3 ? _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 1_a.res in C2/c REM Old TITL 1 in C2/c REM SHELXT solution in C2/c REM R1 0.219, Rweak 0.024, Alpha 0.080, Orientation as input REM Formula found by SHELXT: C368 N47 Na10 O56 Ti16 CELL 1.34139 38.4466 32.9077 37.1719 90 114.933 90 ZERR 4 0.0021 0.0017 0.002 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N Na O Ti DISP C 0.0148 0.007 57.7477 DISP H -0 0 0.6481 DISP N 0.0253 0.0136 110.5121 DISP Na 0.1116 0.0924 728.8185 DISP O 0.0412 0.025 193.9543 DISP Ti 0.361 1.4673 10201.4098 UNIT 1472 1712 16 8 280 64 ISOR 0.01 0.02 N2 Na1 O1 SIMU 0.01 0.02 2 C5 N2 Na1A SIMU 0.01 0.02 2 C6 C7 C8 C9 SIMU 0.01 0.02 2 C1 C2 C3 C4 L.S. 20 PLAN 99 SIZE 0.5 0.4 0.3 TEMP -123.15 CONF BOND $H LIST 6 MORE -1 ABIN fmap 2 acta OMIT 9 5 1 OMIT -11 5 21 OMIT -2 2 4 OMIT 4 4 16 OMIT 6 4 2 OMIT -10 2 3 OMIT -10 10 5 OMIT -12 2 2 OMIT 7 1 1 OMIT -11 7 19 OMIT -11 7 10 OMIT 2 8 6 OMIT -7 9 7 OMIT -4 8 7 OMIT -5 3 19 OMIT 0 4 2 OMIT 10 12 8 OMIT -8 2 9 OMIT -13 9 17 OMIT -28 6 4 OMIT -14 2 13 OMIT -14 4 6 OMIT 2 4 11 OMIT 2 2 13 OMIT -16 0 26 OMIT -12 12 18 OMIT -4 2 13 OMIT -14 14 5 OMIT -21 3 5 OMIT -5 7 5 OMIT -12 14 16 OMIT -12 10 10 OMIT -7 1 17 OMIT -15 15 6 OMIT 12 12 6 OMIT -3 11 7 OMIT -12 6 2 OMIT 12 8 2 OMIT -15 9 1 OMIT 1 7 3 OMIT -11 15 13 OMIT -17 1 5 OMIT -1 3 3 OMIT 0 6 7 OMIT -13 3 12 OMIT -5 9 7 REM REM REM WGHT 0.144800 170.156204 FVAR 0.08894 TI1 6 0.643475 0.657073 0.688099 11.00000 0.04205 0.04032 = 0.03591 -0.00085 0.01418 -0.00650 TI2 6 0.530438 0.535117 0.693922 11.00000 0.03602 0.04196 = 0.03470 -0.00029 0.01283 -0.00344 TI3 6 0.570400 0.597242 0.642076 11.00000 0.04018 0.04876 = 0.03607 0.00216 0.01224 -0.00631 TI4 6 0.601311 0.817103 0.637534 11.00000 0.04598 0.04046 = 0.03679 -0.00131 0.01273 -0.00019 TI5 6 0.617721 0.570462 0.729918 11.00000 0.04381 0.04879 = 0.03471 0.00128 0.01246 -0.00845 TI6 6 0.628734 0.877585 0.713497 11.00000 0.04507 0.04595 = 0.03936 -0.00288 0.01219 0.00006 TI7 6 0.563896 0.942398 0.733429 11.00000 0.04768 0.04314 = 0.04313 -0.00275 0.01504 0.00272 TI8 6 0.549590 0.903889 0.648152 11.00000 0.04507 0.04817 = 0.04412 -0.00492 0.00871 0.00441 O0A 5 0.479430 0.541478 0.657523 11.00000 0.04187 0.04573 = 0.03686 -0.00394 0.01217 -0.00267 O0B 5 0.653896 0.704561 0.654364 11.00000 0.04749 0.04015 = 0.04049 -0.00075 0.02319 -0.00152 O0C 5 0.514987 0.494963 0.729599 11.00000 0.04250 0.03810 = 0.04216 -0.00024 0.01913 0.00202 O0D 5 0.605395 0.704322 0.687520 11.00000 0.04405 0.04566 = 0.03564 -0.00483 0.01820 -0.00520 O00E 5 0.585932 0.525633 0.737794 11.00000 0.03919 0.04165 = 0.03740 0.00172 0.01273 -0.00328 O00F 5 0.606093 0.636088 0.631561 11.00000 0.04378 0.04664 = 0.03301 -0.00214 0.01220 -0.00462 O00G 5 0.532197 0.950133 0.672632 11.00000 0.04363 0.04591 = 0.04147 -0.00336 0.00739 0.00452 O00H 5 0.677733 0.679667 0.736365 11.00000 0.04547 0.04854 = 0.03891 -0.00453 0.01342 -0.00823 O00I 5 0.639411 0.769902 0.637203 11.00000 0.04297 0.04065 = 0.04306 0.00065 0.02046 -0.00577 O00J 5 0.616531 0.623081 0.703142 11.00000 0.04707 0.04612 = 0.03895 0.00105 0.01423 -0.00987 O00K 5 0.536907 0.490925 0.665776 11.00000 0.04027 0.04344 = 0.04029 -0.00272 0.01408 -0.00066 O00L 5 0.649690 0.837171 0.686764 11.00000 0.04399 0.04748 = 0.03802 -0.00443 0.01458 -0.00160 O00M 5 0.591142 0.769614 0.671092 11.00000 0.04167 0.04663 = 0.03956 -0.00270 0.01855 -0.00310 O00N 5 0.554007 0.576638 0.683337 11.00000 0.04382 0.05185 = 0.03796 0.00090 0.01338 -0.01219 O00O 5 0.530290 0.638220 0.627601 11.00000 0.04466 0.05151 = 0.04319 0.00622 0.01767 -0.00220 O00P 5 0.681423 0.625897 0.684187 11.00000 0.04882 0.04522 = 0.03644 -0.00084 0.01494 -0.00859 O00Q 5 0.632165 0.839684 0.754030 11.00000 0.05633 0.05025 = 0.04039 0.00583 0.01378 0.00933 O00R 5 0.560008 0.794945 0.594350 11.00000 0.04399 0.04855 = 0.04390 0.00060 0.01437 -0.00013 O00S 5 0.594174 0.986269 0.733928 11.00000 0.04721 0.04779 = 0.04185 -0.00190 0.01380 0.00039 O00T 5 0.615613 0.601163 0.773261 11.00000 0.05463 0.05640 = 0.03261 -0.00101 0.01289 -0.00717 O00U 5 0.522355 0.982404 0.738294 11.00000 0.05591 0.04271 = 0.05533 0.00098 0.02563 -0.00172 O00V 5 0.522911 0.902147 0.738158 11.00000 0.05344 0.04336 = 0.05579 -0.00070 0.01786 0.00202 O00W 5 0.587970 0.937613 0.788796 11.00000 0.06315 0.04789 = 0.04413 -0.00065 0.01619 0.00011 O00X 5 0.616354 0.847611 0.605121 11.00000 0.06102 0.04893 = 0.04160 0.00011 0.01688 -0.00721 O00Y 5 0.578695 0.851693 0.657803 11.00000 0.05404 0.05648 = 0.04276 -0.00472 0.01199 0.00654 O00Z 5 0.504415 0.872650 0.639179 11.00000 0.04536 0.05341 = 0.06388 -0.00729 0.00802 0.00147 O6 5 0.537796 0.921489 0.602246 11.00000 0.09331 0.07517 = 0.05394 0.00702 0.02173 0.02297 O09 5 0.484513 0.575359 0.769783 11.00000 0.04678 0.03657 = 0.03736 0.00006 0.01802 0.00415 O010 5 0.551978 0.568085 0.601488 11.00000 0.08145 0.05867 = 0.03882 -0.00424 0.02028 -0.00830 O011 5 0.612173 0.553472 0.673495 11.00000 0.05973 0.05696 = 0.04881 0.00196 0.02344 0.00050 O012 5 0.667547 0.906003 0.738565 11.00000 0.05444 0.05526 = 0.08434 -0.01193 0.01826 -0.01002 O013 5 0.662158 0.551864 0.751979 11.00000 0.05248 0.08017 = 0.06248 0.00948 0.02426 0.00448 O014 5 0.582335 0.900459 0.716605 11.00000 0.05570 0.05258 = 0.05041 -0.00796 0.01210 0.00970 O015 5 0.607010 0.921044 0.667163 11.00000 0.05748 0.06652 = 0.06453 0.00508 0.01761 -0.00159 N2 3 0.521501 0.456615 0.554967 11.00000 0.17240 0.21645 = 0.18122 -0.01481 0.08636 -0.04121 C01A 1 0.500000 0.919011 0.750000 10.50000 0.05049 0.03768 = 0.03726 0.00000 0.00651 0.00000 C01B 1 0.452331 0.490249 0.607802 11.00000 0.03312 0.04501 = 0.04701 -0.00557 0.01334 -0.00326 C01C 1 0.460759 0.531525 0.618879 11.00000 0.03275 0.05205 = 0.03787 0.00185 0.01316 0.00083 C01D 1 0.448434 0.562447 0.590097 11.00000 0.03119 0.04617 = 0.04291 0.00308 0.01239 0.00073 C01E 1 0.533144 0.450183 0.670114 11.00000 0.04676 0.04255 = 0.04298 0.00021 0.02084 0.00417 C01G 1 0.723556 0.618521 0.613058 11.00000 0.05544 0.04323 = 0.04781 -0.00492 0.02495 0.00062 AFIX 43 H01G 2 0.717754 0.606659 0.587873 11.00000 -1.20000 AFIX 0 C01H 1 0.502585 0.650219 0.592375 11.00000 0.04548 0.03982 = 0.04140 -0.00270 0.01258 -0.00122 C01I 1 0.705735 0.631660 0.666057 11.00000 0.04437 0.04289 = 0.04775 -0.00092 0.01805 -0.00191 C01J 1 0.710835 0.651613 0.800876 11.00000 0.05125 0.05388 = 0.03673 -0.01011 0.01295 -0.00965 C01K 1 0.642944 0.575831 0.877122 11.00000 0.04204 0.05867 = 0.04135 0.00781 0.01156 -0.00032 AFIX 43 H01K 2 0.634969 0.557831 0.892173 11.00000 -1.20000 AFIX 0 C01L 1 0.497039 0.432149 0.653895 11.00000 0.04833 0.03851 = 0.03995 -0.00253 0.01240 -0.00513 C01M 1 0.697430 0.614733 0.629406 11.00000 0.04621 0.03369 = 0.04877 0.00020 0.01827 0.00064 C01N 1 0.566227 0.426760 0.691858 11.00000 0.04530 0.04765 = 0.04661 -0.00101 0.01630 0.00590 C01P 1 0.600523 0.495774 0.766694 11.00000 0.03056 0.05363 = 0.04258 0.00759 0.01122 -0.00131 C01Q 1 0.431679 0.481774 0.567414 11.00000 0.04268 0.04060 = 0.05025 -0.00402 0.01158 -0.00105 AFIX 43 H01Q 2 0.425737 0.454272 0.559409 11.00000 -1.20000 AFIX 0 C01R 1 0.419399 0.512097 0.538302 11.00000 0.04249 0.04975 = 0.04602 -0.00597 0.01052 0.00350 C01S 1 0.620106 0.473946 0.833967 11.00000 0.03636 0.07317 = 0.04189 0.01136 0.01084 -0.00121 AFIX 43 H01S 2 0.623173 0.479392 0.860237 11.00000 -1.20000 AFIX 0 C01T 1 0.577455 0.672455 0.570654 11.00000 0.05153 0.04143 = 0.03896 -0.00637 0.01461 -0.01219 C01U 1 0.664019 0.841088 0.825154 11.00000 0.05395 0.04557 = 0.04021 0.00401 0.01341 -0.00080 C01V 1 0.574499 1.049641 0.700280 11.00000 0.04727 0.04677 = 0.05045 -0.00194 0.01720 0.00084 C01W 1 0.603853 0.644150 0.593888 11.00000 0.05219 0.04306 = 0.03583 -0.00924 0.01847 -0.01922 C01X 1 0.635894 0.601009 0.813048 11.00000 0.03912 0.05592 = 0.03671 -0.00403 0.00918 0.00092 C01Y 1 0.625157 0.574000 0.836444 11.00000 0.04105 0.05938 = 0.03548 -0.00300 0.01339 -0.00490 C01Z 1 0.511302 0.679965 0.569767 11.00000 0.04824 0.04691 = 0.04070 -0.00392 0.01318 -0.00475 C02A 1 0.675216 0.659535 0.808234 11.00000 0.05176 0.04989 = 0.04280 -0.00548 0.01973 -0.00706 AFIX 23 H02A 2 0.678434 0.686257 0.821493 11.00000 -1.20000 H02B 2 0.652948 0.661820 0.782122 11.00000 -1.20000 AFIX 0 C02B 1 0.604505 0.504234 0.804886 11.00000 0.03362 0.05500 = 0.04520 0.00495 0.01172 -0.00430 C02C 1 0.739473 0.655363 0.685616 11.00000 0.04236 0.05136 = 0.04745 -0.00162 0.01833 -0.01130 C02D 1 0.454621 0.605546 0.604128 11.00000 0.04363 0.04283 = 0.04710 0.00043 0.01466 -0.00092 AFIX 23 H02C 2 0.475304 0.605919 0.631393 11.00000 -1.20000 H02D 2 0.430922 0.615188 0.605728 11.00000 -1.20000 AFIX 0 C02E 1 0.623880 0.947377 0.815374 11.00000 0.05625 0.05229 = 0.03647 -0.00397 0.00814 -0.00140 C02F 1 0.428507 0.551770 0.550828 11.00000 0.04156 0.04664 = 0.04489 0.00138 0.00978 0.00492 AFIX 43 H02F 2 0.420654 0.572716 0.531433 11.00000 -1.20000 AFIX 0 C02G 1 0.631066 0.436675 0.825566 11.00000 0.05479 0.06536 = 0.05026 0.01804 0.02275 0.00640 C02H 1 0.610326 0.457920 0.756652 11.00000 0.03829 0.04540 = 0.05028 0.00318 0.01306 -0.00238 C02J 1 0.500655 0.819509 0.546067 11.00000 0.05296 0.04682 = 0.04915 0.00488 0.00997 -0.00089 C02K 1 0.588634 1.027278 0.735342 11.00000 0.04096 0.04800 = 0.04546 -0.00082 0.01058 -0.00382 C02L 1 0.765115 0.658408 0.668616 11.00000 0.05466 0.05440 = 0.05120 0.00281 0.02163 -0.00448 AFIX 43 H02L 2 0.787928 0.673798 0.681680 11.00000 -1.20000 AFIX 0 C02M 1 0.465002 0.635833 0.579311 11.00000 0.04589 0.04256 = 0.04227 -0.00419 0.01530 -0.00420 C02N 1 0.758253 0.639254 0.632400 11.00000 0.05532 0.04964 = 0.05712 0.00245 0.03018 0.00398 C02O 1 0.465729 0.969536 0.638856 11.00000 0.05213 0.05981 = 0.04593 -0.00524 0.01240 0.00623 C02P 1 0.704514 0.800023 0.729963 11.00000 0.04212 0.04509 = 0.04717 -0.01003 0.01447 0.00033 C02Q 1 0.766421 0.808930 0.727476 11.00000 0.04349 0.06387 = 0.06389 -0.01476 0.01697 -0.01198 C02R 1 0.624160 0.631383 0.542365 11.00000 0.06795 0.04835 = 0.04529 -0.00523 0.02549 -0.01005 AFIX 43 H02R 2 0.640568 0.617712 0.533090 11.00000 -1.20000 AFIX 0 C02S 1 0.604193 0.447556 0.714758 11.00000 0.04708 0.04887 = 0.05122 0.00007 0.02110 0.00660 AFIX 23 H02E 2 0.605251 0.472802 0.700769 11.00000 -1.20000 H02G 2 0.625178 0.429547 0.715674 11.00000 -1.20000 AFIX 0 C02T 1 0.570695 1.091364 0.702102 11.00000 0.06764 0.05359 = 0.04988 0.01020 0.01327 -0.01168 AFIX 43 H02T 2 0.561358 1.106736 0.678251 11.00000 -1.20000 AFIX 0 C02U 1 0.482758 0.693333 0.534612 11.00000 0.06145 0.05123 = 0.04357 0.00685 0.01435 -0.00530 AFIX 43 H02U 2 0.489024 0.712522 0.519178 11.00000 -1.20000 AFIX 0 C02V 1 0.635809 0.872304 0.827200 11.00000 0.06636 0.05147 = 0.03932 -0.00201 0.02311 -0.00082 AFIX 23 H02H 2 0.628405 0.864202 0.848663 11.00000 -1.20000 H02I 2 0.612380 0.871235 0.801965 11.00000 -1.20000 AFIX 0 C02W 1 0.641305 0.841273 0.588652 11.00000 0.05720 0.04787 = 0.04633 0.00310 0.02296 -0.00150 C02X 1 0.682922 0.629184 0.873789 11.00000 0.04107 0.06717 = 0.04171 -0.00655 0.01359 -0.00438 AFIX 43 H02X 2 0.703103 0.648022 0.886683 11.00000 -1.20000 AFIX 0 C02Z 1 0.592377 0.544233 0.815932 11.00000 0.03777 0.05704 = 0.03909 0.00226 0.01475 -0.00392 AFIX 23 H02J 2 0.579624 0.538803 0.833676 11.00000 -1.20000 H02K 2 0.573271 0.557146 0.791554 11.00000 -1.20000 AFIX 0 C5 1 0.511136 0.433923 0.522430 11.00000 0.16035 0.21203 = 0.16728 -0.02906 0.07966 -0.03760 C03A 1 0.713613 0.779953 0.823701 11.00000 0.05511 0.04894 = 0.04571 -0.00219 0.01308 -0.00208 AFIX 43 H03A 2 0.730175 0.758928 0.822835 11.00000 -1.20000 AFIX 0 C03B 1 0.672645 0.603637 0.897097 11.00000 0.04539 0.07212 = 0.03766 -0.00110 0.01380 -0.00132 C03C 1 0.744985 0.681614 0.720907 11.00000 0.05726 0.05427 = 0.05070 -0.01249 0.02891 -0.01864 AFIX 23 H03B 2 0.724945 0.702919 0.711606 11.00000 -1.20000 H03C 2 0.769991 0.695562 0.729208 11.00000 -1.20000 AFIX 0 C03D 1 0.494395 0.390018 0.657304 11.00000 0.05903 0.05251 = 0.05233 0.00069 0.01483 -0.00141 AFIX 43 H03D 2 0.469814 0.377573 0.646104 11.00000 -1.20000 AFIX 0 C03F 1 0.658514 0.594087 0.606787 11.00000 0.05414 0.04694 = 0.04624 -0.00535 0.02363 -0.00646 AFIX 23 H03E 2 0.661364 0.571923 0.590220 11.00000 -1.20000 H03F 2 0.649934 0.581867 0.626014 11.00000 -1.20000 AFIX 0 C03G 1 0.449614 1.038566 0.610409 11.00000 0.05955 0.07182 = 0.04673 0.00559 0.01676 0.01067 C03H 1 0.688245 0.827739 0.699777 11.00000 0.04043 0.05838 = 0.04177 -0.01018 0.01468 -0.00557 C03I 1 0.744250 0.790526 0.743673 11.00000 0.04503 0.04693 = 0.05890 -0.00768 0.01548 -0.00445 AFIX 43 H03I 2 0.755564 0.771174 0.764324 11.00000 -1.20000 AFIX 0 C03J 1 0.692706 0.876922 0.647562 11.00000 0.06575 0.05063 = 0.05995 -0.01281 0.02937 -0.01947 AFIX 23 H03G 2 0.712348 0.897461 0.649854 11.00000 -1.20000 H03H 2 0.671019 0.891238 0.649724 11.00000 -1.20000 AFIX 0 C03K 1 0.504970 0.979799 0.651779 11.00000 0.04576 0.05621 = 0.04045 -0.00479 0.01076 0.01009 C03L 1 0.467898 0.872552 0.609784 11.00000 0.04367 0.05557 = 0.06101 -0.00213 0.00670 0.00192 C03M 1 0.748815 0.836259 0.696798 11.00000 0.04703 0.06709 = 0.07698 -0.01097 0.03259 -0.01186 AFIX 43 H03M 2 0.764076 0.848652 0.685344 11.00000 -1.20000 AFIX 0 C03N 1 0.692531 0.824527 0.860325 11.00000 0.07330 0.05305 = 0.03842 0.00478 0.01982 0.00276 AFIX 43 H03N 2 0.694575 0.834599 0.885090 11.00000 -1.20000 AFIX 0 C03O 1 0.484263 0.813378 0.576336 11.00000 0.05316 0.04365 = 0.05645 0.00130 0.01483 -0.00871 AFIX 23 H03J 2 0.471376 0.786573 0.571073 11.00000 -1.20000 H03K 2 0.506095 0.811768 0.602827 11.00000 -1.20000 AFIX 0 C03P 1 0.596687 0.658455 0.516571 11.00000 0.08070 0.05366 = 0.03947 -0.00523 0.02545 -0.01056 C03Q 1 0.630085 0.818060 0.553077 11.00000 0.05761 0.05593 = 0.04196 -0.00001 0.01868 -0.00783 C03R 1 0.559375 1.028387 0.660347 11.00000 0.05590 0.05407 = 0.03708 0.00497 0.01690 0.00036 AFIX 23 H03L 2 0.574755 1.003573 0.662738 11.00000 -1.20000 H03O 2 0.562781 1.046532 0.640831 11.00000 -1.20000 AFIX 0 C03S 1 0.452703 0.929614 0.646719 11.00000 0.04720 0.06929 = 0.05531 -0.00613 0.01575 0.00305 AFIX 23 H03P 2 0.430613 0.933964 0.653373 11.00000 -1.20000 H03Q 2 0.473629 0.917391 0.670232 11.00000 -1.20000 AFIX 0 C03T 1 0.744677 0.635228 0.829557 11.00000 0.05597 0.09212 = 0.03412 0.00061 0.01365 -0.00429 AFIX 43 H03T 2 0.744812 0.626437 0.853958 11.00000 -1.20000 AFIX 0 C03U 1 0.691920 0.832347 0.552378 11.00000 0.07721 0.07641 = 0.04954 -0.00666 0.03519 -0.01873 C03V 1 0.456467 0.844077 0.578827 11.00000 0.04708 0.05530 = 0.05645 0.00016 0.01494 -0.00465 C03W 1 0.417526 0.843623 0.551417 11.00000 0.04693 0.06646 = 0.05657 -0.01060 0.01043 -0.00579 AFIX 43 H03W 2 0.409530 0.824336 0.530456 11.00000 -1.20000 AFIX 0 C03X 1 0.625823 0.429045 0.787000 11.00000 0.04960 0.05569 = 0.06143 0.00804 0.02066 0.00541 AFIX 43 H03X 2 0.633007 0.403241 0.780863 11.00000 -1.20000 AFIX 0 C03Y 1 0.561839 0.385478 0.693412 11.00000 0.05628 0.05498 = 0.05350 -0.00031 0.01370 0.01067 AFIX 43 H03Y 2 0.584203 0.369500 0.706784 11.00000 -1.20000 AFIX 0 C03Z 1 0.439042 0.999497 0.618370 11.00000 0.04930 0.07785 = 0.05089 -0.00036 0.01383 0.01043 AFIX 43 H03Z 2 0.412540 0.993418 0.609334 11.00000 -1.20000 AFIX 0 C04A 1 0.416014 0.470765 0.480324 11.00000 0.06604 0.07111 = 0.05714 -0.01792 0.01226 0.00211 AFIX 137 H04A 2 0.439747 0.483561 0.482231 11.00000 -1.50000 H04B 2 0.400020 0.463522 0.452640 11.00000 -1.50000 H04C 2 0.422257 0.446184 0.496730 11.00000 -1.50000 AFIX 0 C04B 1 0.633859 0.988527 0.824886 11.00000 0.07597 0.05037 = 0.04250 0.00355 0.01238 0.00820 C04C 1 0.678526 0.856592 0.607021 11.00000 0.06229 0.05477 = 0.04785 -0.00061 0.02120 -0.01763 C04D 1 0.655625 0.814683 0.535906 11.00000 0.07118 0.06459 = 0.04885 -0.01264 0.03226 -0.01985 AFIX 43 H04D 2 0.648118 0.799729 0.511937 11.00000 -1.20000 AFIX 0 C04E 1 0.692017 0.603888 0.942681 11.00000 0.05178 0.09606 = 0.03575 0.00165 0.01087 -0.01826 C04F 1 0.788411 0.642425 0.615732 11.00000 0.06299 0.07282 = 0.07240 -0.00756 0.04198 -0.00371 C04G 1 0.444638 0.679594 0.520721 11.00000 0.05105 0.05760 = 0.05728 0.00336 0.00728 -0.00148 C04H 1 0.648737 0.403095 0.857024 11.00000 0.06868 0.08760 = 0.06534 0.03843 0.02186 0.02914 C04I 1 0.809404 0.799418 0.742299 11.00000 0.05076 0.07144 = 0.10942 -0.01146 0.03441 -0.00981 C04J 1 0.383022 0.538315 0.467546 11.00000 0.08784 0.07527 = 0.04068 0.00347 0.00946 -0.00054 AFIX 137 H04E 2 0.366506 0.555784 0.475041 11.00000 -1.50000 H04F 2 0.369138 0.529945 0.439800 11.00000 -1.50000 H04G 2 0.406157 0.553335 0.470747 11.00000 -1.50000 AFIX 0 C04K 1 0.702955 0.851132 0.587927 11.00000 0.07193 0.06389 = 0.06468 -0.01429 0.03292 -0.02473 AFIX 43 H04K 2 0.728468 0.861120 0.600601 11.00000 -1.20000 AFIX 0 C04L 1 0.580275 1.111378 0.738216 11.00000 0.07727 0.04392 = 0.05776 -0.00264 0.00733 0.00020 C04M 1 0.357351 0.480765 0.492413 11.00000 0.05362 0.07221 = 0.05190 -0.01065 0.00391 -0.00283 AFIX 137 H04H 2 0.363422 0.456268 0.508928 11.00000 -1.50000 H04I 2 0.340908 0.473524 0.464844 11.00000 -1.50000 H04J 2 0.343929 0.500260 0.502012 11.00000 -1.50000 AFIX 0 C9 1 0.747983 0.776445 0.899868 11.00000 0.08941 0.07072 = 0.05001 0.00768 0.00163 0.01346 C04O 1 0.776837 0.645705 0.787508 11.00000 0.03971 0.09685 = 0.04556 -0.00707 0.01168 -0.00526 AFIX 43 H04O 2 0.799387 0.643946 0.783078 11.00000 -1.20000 AFIX 0 C04Q 1 0.777895 0.631169 0.824246 11.00000 0.04935 0.11866 = 0.04287 -0.00878 0.01076 0.00906 C04R 1 0.531642 0.819649 0.489583 11.00000 0.07534 0.08392 = 0.04865 0.00974 0.01834 -0.00898 AFIX 43 H04R 2 0.542397 0.820126 0.470794 11.00000 -1.20000 AFIX 0 C04S 1 0.413024 0.695872 0.481169 11.00000 0.05636 0.07104 = 0.06893 0.01239 0.00394 -0.00101 C04U 1 0.698188 0.966016 0.871958 11.00000 0.08928 0.05311 = 0.05898 0.00552 -0.01491 -0.00423 C04V 1 0.671009 0.996734 0.853110 11.00000 0.10050 0.04863 = 0.05410 0.00019 -0.01202 -0.00812 AFIX 43 H04V 2 0.678291 1.024249 0.859912 11.00000 -1.20000 AFIX 0 C04W 1 0.493435 0.830171 0.477367 11.00000 0.05845 0.08793 = 0.05782 0.01900 0.01192 -0.01121 C04X 1 0.420005 1.070846 0.588755 11.00000 0.06899 0.08551 = 0.07464 0.02141 0.02344 0.02102 C04Y 1 0.347926 0.868635 0.524089 11.00000 0.04941 0.09660 = 0.05538 -0.01080 0.00866 0.00152 C04Z 1 0.586720 0.707602 0.461399 11.00000 0.14075 0.08434 = 0.04619 -0.00332 0.05018 -0.00009 AFIX 137 H04L 2 0.581698 0.709793 0.433342 11.00000 -1.50000 H04M 2 0.611085 0.720994 0.477706 11.00000 -1.50000 H04N 2 0.565922 0.720751 0.465712 11.00000 -1.50000 AFIX 0 C05A 1 0.824379 0.620395 0.643975 11.00000 0.06528 0.10235 = 0.09939 -0.00854 0.04081 0.01834 AFIX 137 H05A 2 0.819488 0.591078 0.642510 11.00000 -1.50000 H05B 2 0.831348 0.629874 0.671136 11.00000 -1.50000 H05C 2 0.845464 0.626044 0.636466 11.00000 -1.50000 AFIX 0 C05B 1 0.466932 0.839946 0.434001 11.00000 0.07049 0.11156 = 0.06496 0.02812 0.01821 -0.00994 C05C 1 0.574331 1.158045 0.738219 11.00000 0.10780 0.04527 = 0.07088 -0.00129 0.00899 -0.00065 C05D 1 0.831762 0.839785 0.755919 11.00000 0.04310 0.08902 = 0.17774 0.01562 0.01074 -0.02176 AFIX 137 H05D 2 0.839252 0.843606 0.784369 11.00000 -1.50000 H05E 2 0.815419 0.862436 0.741176 11.00000 -1.50000 H05F 2 0.854778 0.838887 0.750840 11.00000 -1.50000 AFIX 0 C8 1 0.766876 0.809873 0.928593 11.00000 0.10481 0.11080 = 0.06468 -0.01675 -0.01542 0.02157 AFIX 137 H8A 2 0.784949 0.798270 0.953858 11.00000 -1.50000 H8B 2 0.747363 0.825702 0.932882 11.00000 -1.50000 H8C 2 0.780732 0.827615 0.917917 11.00000 -1.50000 AFIX 0 C05F 1 0.824195 0.771154 0.778309 11.00000 0.04797 0.08889 = 0.10558 -0.00903 0.00802 -0.00203 AFIX 137 H05G 2 0.851204 0.764667 0.785566 11.00000 -1.50000 H05H 2 0.809083 0.746044 0.771786 11.00000 -1.50000 H05I 2 0.821779 0.784638 0.800653 11.00000 -1.50000 AFIX 0 C05G 1 0.687991 0.390641 0.858713 11.00000 0.10077 0.15032 = 0.09808 0.06404 0.04670 0.07221 AFIX 137 H05J 2 0.704774 0.414497 0.864911 11.00000 -1.50000 H05K 2 0.684555 0.379511 0.832974 11.00000 -1.50000 H05L 2 0.699634 0.369986 0.879328 11.00000 -1.50000 AFIX 0 C2 1 0.815207 0.615173 0.856882 11.00000 0.06189 0.20718 = 0.05390 0.00527 0.01708 0.03421 C05J 1 0.378754 1.057009 0.575706 11.00000 0.07648 0.11743 = 0.10398 0.04745 0.03070 0.04447 AFIX 137 H05M 2 0.374511 1.049555 0.599069 11.00000 -1.50000 H05N 2 0.373815 1.033402 0.558163 11.00000 -1.50000 H05O 2 0.361334 1.079145 0.561471 11.00000 -1.50000 AFIX 0 C05K 1 0.719405 0.640818 0.958636 11.00000 0.08445 0.11602 = 0.04747 -0.01703 0.00695 -0.01689 AFIX 137 H05P 2 0.704474 0.666036 0.951356 11.00000 -1.50000 H05Q 2 0.738049 0.640718 0.947035 11.00000 -1.50000 H05R 2 0.732976 0.639011 0.987585 11.00000 -1.50000 AFIX 0 C05L 1 0.663097 0.605209 0.959765 11.00000 0.07507 0.21958 = 0.03682 -0.01828 0.01856 -0.03127 AFIX 137 H05S 2 0.676347 0.605449 0.988793 11.00000 -1.50000 H05T 2 0.646517 0.581217 0.951076 11.00000 -1.50000 H05U 2 0.647477 0.629828 0.950621 11.00000 -1.50000 AFIX 0 C05M 1 0.546429 0.307624 0.725185 11.00000 0.11974 0.06753 = 0.09603 0.03121 0.00249 0.00097 AFIX 137 H05V 2 0.542706 0.278677 0.728674 11.00000 -1.50000 H05W 2 0.537198 0.323766 0.741554 11.00000 -1.50000 H05X 2 0.573770 0.313027 0.733280 11.00000 -1.50000 AFIX 0 C05N 1 0.763434 0.940958 0.922224 11.00000 0.10048 0.07372 = 0.10040 0.00601 -0.03274 0.00354 AFIX 137 H05Y 2 0.753866 0.925455 0.938697 11.00000 -1.50000 H 2 0.789634 0.950214 0.938553 11.00000 -1.50000 HA 2 0.763401 0.923624 0.900772 11.00000 -1.50000 AFIX 0 C05O 1 0.737495 0.977804 0.904488 11.00000 0.10970 0.05440 = 0.09255 0.01161 -0.02972 -0.01365 C05P 1 0.755309 0.801436 0.560351 11.00000 0.08181 0.11400 = 0.09023 -0.03326 0.04145 -0.01656 AFIX 137 H05Z 2 0.768122 0.814671 0.586269 11.00000 -1.50000 HB 2 0.773369 0.798815 0.548155 11.00000 -1.50000 HC 2 0.746457 0.774402 0.563795 11.00000 -1.50000 AFIX 0 C05Q 1 0.426127 1.107705 0.616599 11.00000 0.10697 0.07786 = 0.11834 0.01777 0.04253 0.03141 AFIX 137 H05 2 0.407969 1.129279 0.602336 11.00000 -1.50000 HD 2 0.452409 1.117817 0.625358 11.00000 -1.50000 HE 2 0.421881 1.099372 0.639744 11.00000 -1.50000 AFIX 0 C05S 1 0.547491 0.646147 0.447578 11.00000 0.11073 0.10120 = 0.05656 -0.01469 0.01803 -0.01243 AFIX 137 H1 2 0.528336 0.663553 0.450838 11.00000 -1.50000 HF 2 0.545834 0.618633 0.456822 11.00000 -1.50000 HG 2 0.542613 0.645227 0.419500 11.00000 -1.50000 AFIX 0 C05T 1 0.402856 0.737141 0.485349 11.00000 0.12439 0.09861 = 0.10045 0.00960 -0.00026 0.04172 AFIX 137 H2 2 0.390423 0.737931 0.503564 11.00000 -1.50000 HH 2 0.385167 0.747635 0.459374 11.00000 -1.50000 HI 2 0.426055 0.753948 0.495955 11.00000 -1.50000 AFIX 0 C05U 1 0.483034 0.304504 0.666997 11.00000 0.10092 0.05828 = 0.11257 0.02242 -0.00193 -0.02082 AFIX 137 H3 2 0.482809 0.275638 0.673375 11.00000 -1.50000 HJ 2 0.469981 0.308243 0.638192 11.00000 -1.50000 HK 2 0.469737 0.320192 0.679817 11.00000 -1.50000 AFIX 0 C05W 1 0.545622 0.298789 0.659902 11.00000 0.18352 0.05101 = 0.14605 -0.00432 0.07933 0.01741 AFIX 137 H4 2 0.572732 0.306611 0.672508 11.00000 -1.50000 HL 2 0.534392 0.307614 0.632135 11.00000 -1.50000 HM 2 0.543445 0.269195 0.661074 11.00000 -1.50000 AFIX 0 C05X 1 0.532789 1.168640 0.711771 11.00000 0.12133 0.06992 = 0.08706 -0.00503 0.03391 0.02115 AFIX 137 H5 2 0.527311 1.162482 0.684106 11.00000 -1.50000 HN 2 0.528522 1.197644 0.714353 11.00000 -1.50000 HO 2 0.515776 1.152616 0.719822 11.00000 -1.50000 AFIX 0 C05Y 1 0.579921 1.174376 0.778784 11.00000 0.15190 0.06423 = 0.09212 -0.01204 0.01910 0.01826 AFIX 137 H6 2 0.565920 1.157179 0.789734 11.00000 -1.50000 HP 2 0.570139 1.202251 0.775899 11.00000 -1.50000 HQ 2 0.607288 1.174170 0.796732 11.00000 -1.50000 AFIX 0 C06A 1 0.731944 0.997428 0.939998 11.00000 0.18126 0.09452 = 0.06640 -0.00133 -0.03171 -0.01843 AFIX 137 H06A 2 0.715255 1.021276 0.930644 11.00000 -1.50000 H06B 2 0.756928 1.005723 0.960486 11.00000 -1.50000 H06C 2 0.720168 0.977591 0.951132 11.00000 -1.50000 AFIX 0 C06B 1 0.455205 0.883905 0.432226 11.00000 0.09792 0.12117 = 0.13631 0.05031 0.03902 0.00745 AFIX 137 H06D 2 0.440021 0.887583 0.447553 11.00000 -1.50000 H06E 2 0.439798 0.891673 0.404556 11.00000 -1.50000 H06F 2 0.478174 0.901020 0.443415 11.00000 -1.50000 AFIX 0 C06D 1 0.339165 0.836527 0.494089 11.00000 0.05561 0.18968 = 0.08741 -0.04890 0.00040 0.00015 AFIX 137 H06G 2 0.354373 0.812283 0.506285 11.00000 -1.50000 H06H 2 0.345467 0.846049 0.472566 11.00000 -1.50000 H06I 2 0.311809 0.829821 0.483398 11.00000 -1.50000 AFIX 0 C06E 1 0.756381 1.007371 0.887389 11.00000 0.10881 0.08229 = 0.14094 0.02549 -0.05082 -0.02450 AFIX 137 H06J 2 0.759712 0.994553 0.865250 11.00000 -1.50000 H06K 2 0.781492 1.015221 0.907934 11.00000 -1.50000 H06L 2 0.740232 1.031583 0.877853 11.00000 -1.50000 AFIX 0 C7 1 0.777028 0.751805 0.893731 11.00000 0.16265 0.16469 = 0.05997 -0.00898 -0.01809 0.10218 AFIX 137 H7A 2 0.788212 0.767710 0.878941 11.00000 -1.50000 H7B 2 0.764936 0.727305 0.878662 11.00000 -1.50000 H7C 2 0.797254 0.744014 0.919510 11.00000 -1.50000 AFIX 0 C3 1 0.844543 0.603292 0.841617 11.00000 0.06613 0.20228 = 0.07627 0.00743 0.01721 0.04158 AFIX 137 H3A 2 0.832203 0.586705 0.817650 11.00000 -1.50000 H3B 2 0.865133 0.587629 0.861990 11.00000 -1.50000 H3C 2 0.855305 0.627843 0.835319 11.00000 -1.50000 AFIX 0 C06H 1 0.428063 0.693073 0.448954 11.00000 0.10632 0.21246 = 0.06175 0.04005 0.01310 0.01864 AFIX 137 H06M 2 0.446586 0.670764 0.455244 11.00000 -1.50000 H06N 2 0.440606 0.718681 0.447886 11.00000 -1.50000 H06O 2 0.406590 0.687990 0.423184 11.00000 -1.50000 AFIX 0 C06J 1 0.599167 1.178738 0.723264 11.00000 0.15196 0.04776 = 0.18554 0.00712 0.06891 -0.01898 AFIX 137 H06P 2 0.625980 1.171752 0.739890 11.00000 -1.50000 H06Q 2 0.595717 1.208188 0.723973 11.00000 -1.50000 H06R 2 0.592470 1.170165 0.695890 11.00000 -1.50000 AFIX 0 C06K 1 0.378260 0.669061 0.464946 11.00000 0.11163 0.12622 = 0.09352 0.03579 -0.04439 -0.03662 AFIX 137 H06S 2 0.386127 0.640981 0.463616 11.00000 -1.50000 H06T 2 0.360988 0.678294 0.438289 11.00000 -1.50000 H06U 2 0.364947 0.670386 0.482332 11.00000 -1.50000 AFIX 0 C06N 1 0.486400 0.832752 0.406305 11.00000 0.12546 0.21201 = 0.05912 0.04053 0.02779 -0.01061 AFIX 137 H06V 2 0.507573 0.852056 0.412585 11.00000 -1.50000 H06W 2 0.467730 0.836636 0.378758 11.00000 -1.50000 H06X 2 0.496409 0.804942 0.409775 11.00000 -1.50000 AFIX 0 C06Q 1 0.499203 0.409697 0.490244 11.00000 0.14848 0.15465 = 0.12867 -0.04744 0.07558 0.01424 AFIX 137 H06Y 2 0.495921 0.425883 0.466898 11.00000 -1.50000 HR 2 0.474677 0.397171 0.486102 11.00000 -1.50000 HS 2 0.518331 0.388413 0.494316 11.00000 -1.50000 AFIX 0 C6 1 0.726161 0.752413 0.919919 11.00000 0.13851 0.14849 = 0.09588 0.06759 -0.00911 -0.00389 AFIX 137 H6A 2 0.718013 0.726077 0.906718 11.00000 -1.50000 H6B 2 0.703579 0.767913 0.917704 11.00000 -1.50000 H6C 2 0.743120 0.748085 0.947986 11.00000 -1.50000 AFIX 0 C06T 1 0.323389 0.865356 0.546666 11.00000 0.04864 0.31195 = 0.08944 -0.05337 0.01338 -0.04058 AFIX 137 H06Z 2 0.299667 0.850784 0.530522 11.00000 -1.50000 HT 2 0.317121 0.892650 0.552688 11.00000 -1.50000 HU 2 0.337431 0.850501 0.571461 11.00000 -1.50000 AFIX 0 C1 1 0.829213 0.646629 0.888620 11.00000 0.11918 0.26016 = 0.07964 -0.06025 -0.02522 0.05668 AFIX 137 H1A 2 0.839379 0.669845 0.879572 11.00000 -1.50000 H1B 2 0.849532 0.635080 0.912557 11.00000 -1.50000 H1C 2 0.807944 0.655663 0.894617 11.00000 -1.50000 AFIX 0 C06W 1 0.431231 0.811764 0.420422 11.00000 0.14719 0.19327 = 0.07196 0.03319 -0.01007 -0.08068 AFIX 137 H06 2 0.439500 0.783312 0.423345 11.00000 -1.50000 HV 2 0.414357 0.817278 0.392553 11.00000 -1.50000 HW 2 0.417321 0.816929 0.436806 11.00000 -1.50000 AFIX 0 C4 1 0.805678 0.577754 0.877059 11.00000 0.10435 0.21216 = 0.12539 0.08290 0.02516 0.06253 AFIX 137 H4A 2 0.788288 0.586160 0.888808 11.00000 -1.50000 H4B 2 0.829418 0.567036 0.897862 11.00000 -1.50000 H4C 2 0.793354 0.556614 0.857152 11.00000 -1.50000 AFIX 0 C016 1 0.500000 0.511766 0.750000 10.50000 0.02799 0.04047 = 0.03290 0.00000 0.00384 0.00000 C017 1 0.500000 0.557898 0.750000 10.50000 0.03241 0.04004 = 0.03505 0.00000 0.00400 0.00000 C018 1 0.637344 0.737162 0.652774 11.00000 0.03969 0.04137 = 0.03321 -0.00374 0.01393 -0.00474 C019 1 0.608681 0.736620 0.672448 11.00000 0.03884 0.04453 = 0.02745 -0.00679 0.01248 -0.00516 C020 1 0.686026 0.795330 0.787897 11.00000 0.04700 0.04032 = 0.04567 0.00084 0.01109 -0.00306 C021 1 0.539407 0.808729 0.556782 11.00000 0.05353 0.05015 = 0.03988 -0.00172 0.01159 -0.00898 C022 1 0.551869 0.695968 0.584049 11.00000 0.05218 0.04109 = 0.03756 -0.00038 0.01185 -0.00580 AFIX 23 H02M 2 0.550665 0.724385 0.574854 11.00000 -1.20000 H02N 2 0.563641 0.696399 0.613415 11.00000 -1.20000 AFIX 0 C023 1 0.628477 0.623667 0.580631 11.00000 0.05008 0.04233 = 0.04112 -0.00928 0.01776 -0.01150 C024 1 0.681203 0.778254 0.748577 11.00000 0.05001 0.04035 = 0.04988 -0.00457 0.01242 -0.00288 AFIX 23 H02O 2 0.653729 0.779613 0.729973 11.00000 -1.20000 H02P 2 0.688721 0.749246 0.752161 11.00000 -1.20000 AFIX 0 C025 1 0.710600 0.664776 0.764620 11.00000 0.04684 0.04775 = 0.03715 -0.00811 0.01323 -0.01359 C026 1 0.500000 0.965771 0.750000 10.50000 0.05027 0.04462 = 0.03941 0.00000 0.01722 0.00000 C027 1 0.649699 0.916086 0.834403 11.00000 0.06614 0.04431 = 0.03939 -0.00222 0.01649 0.00047 C028 1 0.661029 0.826147 0.788934 11.00000 0.05324 0.04359 = 0.04105 0.00146 0.01365 -0.00336 C029 1 0.517171 1.016610 0.644825 11.00000 0.05093 0.05544 = 0.03695 -0.00150 0.01356 0.00714 C030 1 0.744103 0.662192 0.758320 11.00000 0.05256 0.06691 = 0.04083 -0.01204 0.01972 -0.01995 C031 1 0.597023 1.045757 0.772261 11.00000 0.05565 0.04819 = 0.05133 -0.00349 0.01404 0.00169 C032 1 0.440961 0.899642 0.612583 11.00000 0.04453 0.06622 = 0.06271 -0.01079 0.01733 0.00294 C033 1 0.555321 0.808122 0.529516 11.00000 0.06135 0.07392 = 0.03922 -0.00297 0.01507 -0.01269 C034 1 0.459918 0.457145 0.638523 11.00000 0.04386 0.04549 = 0.04997 0.00263 0.01444 -0.00703 AFIX 23 H03R 2 0.438349 0.437662 0.627506 11.00000 -1.20000 H03S 2 0.458351 0.469934 0.661902 11.00000 -1.20000 AFIX 0 C035 1 0.574839 0.679056 0.532188 11.00000 0.06631 0.04802 = 0.03810 -0.00248 0.01292 -0.00768 AFIX 43 H035 2 0.557065 0.698773 0.516036 11.00000 -1.20000 AFIX 0 C036 1 0.436903 0.651007 0.543867 11.00000 0.04885 0.05102 = 0.04794 0.00261 0.01047 -0.00386 AFIX 43 H036 2 0.411364 0.641338 0.535210 11.00000 -1.20000 AFIX 0 C037 1 0.665450 0.629013 0.832410 11.00000 0.04847 0.05625 = 0.03696 -0.00218 0.01768 -0.00271 C038 1 0.394585 0.499925 0.494689 11.00000 0.06620 0.05641 = 0.04304 -0.00726 0.00767 0.00199 C040 1 0.709785 0.846842 0.681513 11.00000 0.05200 0.04640 = 0.05570 -0.01409 0.01744 -0.01446 C041 1 0.403127 0.897795 0.585124 11.00000 0.04515 0.07397 = 0.07227 -0.01012 0.01632 0.00132 AFIX 43 H041 2 0.385090 0.915983 0.587636 11.00000 -1.20000 AFIX 0 C042 1 0.686364 0.926204 0.861855 11.00000 0.07413 0.05405 = 0.04797 0.00489 -0.00033 0.01165 AFIX 43 H042 2 0.704105 0.904932 0.874245 11.00000 -1.20000 AFIX 0 C043 1 0.390532 0.869918 0.553675 11.00000 0.04906 0.07809 = 0.05162 -0.00432 0.01133 -0.00293 C044 1 0.488730 1.046014 0.623537 11.00000 0.05794 0.05769 = 0.04557 0.01161 0.01405 0.01408 AFIX 43 H044 2 0.496738 1.071690 0.618080 11.00000 -1.20000 AFIX 0 C045 1 0.717676 0.794237 0.860352 11.00000 0.06691 0.05344 = 0.04204 -0.00220 0.00504 -0.00485 C046 1 0.603820 1.022133 0.809445 11.00000 0.08750 0.05463 = 0.04302 -0.00639 0.01931 0.00313 AFIX 23 H04P 2 0.578957 1.009821 0.805443 11.00000 -1.20000 H04Q 2 0.610176 1.042217 0.831128 11.00000 -1.20000 AFIX 0 C047 1 0.526759 0.365686 0.676656 11.00000 0.06184 0.04970 = 0.05586 -0.00401 0.01415 -0.00209 C048 1 0.592981 1.088052 0.772463 11.00000 0.08224 0.04981 = 0.04624 -0.00725 0.00400 0.00892 AFIX 43 H048 2 0.599209 1.101327 0.797109 11.00000 -1.20000 AFIX 0 C049 1 0.594272 0.791742 0.538118 11.00000 0.06759 0.05554 = 0.04547 -0.00416 0.02090 -0.01231 AFIX 23 H04S 2 0.592446 0.778706 0.513380 11.00000 -1.20000 H04T 2 0.599211 0.769692 0.557787 11.00000 -1.20000 AFIX 0 C050 1 0.479742 0.831045 0.507382 11.00000 0.05219 0.07725 = 0.06623 0.01457 0.01559 -0.00580 AFIX 43 H050 2 0.454260 0.840284 0.500153 11.00000 -1.20000 AFIX 0 C051 1 0.524127 0.319101 0.681850 11.00000 0.08310 0.05495 = 0.07048 0.00065 0.01231 -0.00139 C052 1 0.720663 0.827272 0.533339 11.00000 0.07592 0.09741 = 0.06626 -0.01699 0.03497 -0.03490 C053 1 0.775316 0.622739 0.575431 11.00000 0.10222 0.09464 = 0.09788 -0.01346 0.07414 -0.00701 AFIX 137 H7 2 0.796027 0.624017 0.566672 11.00000 -1.50000 HX 2 0.752778 0.637151 0.556358 11.00000 -1.50000 HY 2 0.768646 0.594278 0.577115 11.00000 -1.50000 AFIX 0 C054 1 0.798767 0.686914 0.613331 11.00000 0.10329 0.06920 = 0.10985 0.00198 0.07559 -0.00570 AFIX 137 H8 2 0.803850 0.700513 0.638512 11.00000 -1.50000 HZ 2 0.777380 0.700452 0.591798 11.00000 -1.50000 H19 2 0.821707 0.688279 0.608145 11.00000 -1.50000 AFIX 0 C055 1 0.701511 0.806585 0.491576 11.00000 0.12039 0.11750 = 0.08675 -0.03945 0.07610 -0.05019 AFIX 137 H9 2 0.720954 0.801807 0.481489 11.00000 -1.50000 H20 2 0.681441 0.824393 0.473224 11.00000 -1.50000 H21 2 0.690151 0.780606 0.493878 11.00000 -1.50000 AFIX 0 C056 1 0.656487 0.418453 0.899042 11.00000 0.07678 0.11402 = 0.07151 0.04728 0.02400 0.02830 AFIX 137 H10 2 0.667503 0.396397 0.918235 11.00000 -1.50000 H22 2 0.632347 0.427420 0.899445 11.00000 -1.50000 H23 2 0.674524 0.441275 0.906076 11.00000 -1.50000 AFIX 0 C057 1 0.588932 0.663935 0.472700 11.00000 0.11959 0.07704 = 0.04796 0.00838 0.03998 0.00840 C058 1 0.613107 0.639425 0.459794 11.00000 0.19293 0.07867 = 0.06204 -0.00468 0.07494 0.00588 AFIX 137 H11 2 0.606084 0.644417 0.431589 11.00000 -1.50000 H24 2 0.609451 0.610589 0.463825 11.00000 -1.50000 H25 2 0.640054 0.646772 0.475281 11.00000 -1.50000 AFIX 0 C060 1 0.621949 0.367761 0.847520 11.00000 0.13882 0.08420 = 0.11872 0.04704 0.05791 0.02414 AFIX 137 H12 2 0.614048 0.359823 0.819769 11.00000 -1.50000 H26 2 0.599287 0.375398 0.851696 11.00000 -1.50000 H27 2 0.634934 0.344878 0.864858 11.00000 -1.50000 AFIX 0 C062 1 0.816610 0.778919 0.708912 11.00000 0.08300 0.12261 = 0.12680 -0.00137 0.06168 0.01296 AFIX 137 H13 2 0.810391 0.797971 0.686795 11.00000 -1.50000 H28 2 0.800392 0.754712 0.699726 11.00000 -1.50000 H29 2 0.843642 0.771001 0.718925 11.00000 -1.50000 AFIX 0 C064 1 0.424977 1.084526 0.551321 11.00000 0.10400 0.15360 = 0.07767 0.04940 0.02579 0.05012 AFIX 137 H14 2 0.419125 1.061739 0.532707 11.00000 -1.50000 H30 2 0.451486 1.093385 0.558958 11.00000 -1.50000 H31 2 0.407465 1.107106 0.538616 11.00000 -1.50000 AFIX 0 C065 1 0.733985 0.868840 0.527866 11.00000 0.13036 0.12124 = 0.08748 -0.03356 0.07700 -0.06483 AFIX 137 H15 2 0.744151 0.883355 0.553251 11.00000 -1.50000 H32 2 0.712341 0.884052 0.508349 11.00000 -1.50000 H33 2 0.754144 0.866193 0.518431 11.00000 -1.50000 AFIX 0 C067 1 0.337742 0.908060 0.500254 11.00000 0.08053 0.17345 = 0.12077 0.03514 -0.00219 0.00790 AFIX 137 H16 2 0.351577 0.909361 0.483365 11.00000 -1.50000 H34 2 0.345044 0.931281 0.518456 11.00000 -1.50000 H35 2 0.310064 0.908854 0.483634 11.00000 -1.50000 AFIX 0 C069 1 0.716834 0.565628 0.957060 11.00000 0.13556 0.13397 = 0.05619 0.00732 -0.00885 0.03842 AFIX 137 H17 2 0.733197 0.562922 0.942891 11.00000 -1.50000 H36 2 0.700242 0.541700 0.951872 11.00000 -1.50000 H37 2 0.732926 0.567808 0.985606 11.00000 -1.50000 AFIX 0 N05Z 3 0.697463 0.698783 0.527211 11.00000 0.14060 0.13805 = 0.11125 -0.00421 0.07696 -0.00850 C05I 1 0.684610 0.720652 0.589165 11.00000 0.11781 0.08550 = 0.09246 0.01532 0.05961 0.02554 AFIX 137 H18 2 0.657384 0.727373 0.580055 11.00000 -1.50000 H38 2 0.700220 0.744431 0.602100 11.00000 -1.50000 H39 2 0.691176 0.698095 0.608102 11.00000 -1.50000 AFIX 0 C068 1 0.692062 0.708929 0.555568 11.00000 0.10986 0.10468 = 0.09886 -0.01802 0.06444 -0.01639 PART 1 NA1 4 0.535485 0.499084 0.601604 10.50000 0.19440 0.13193 = 0.14109 -0.01083 0.08303 -0.03102 PART 2 NA1A 4 0.565175 0.499760 0.617500 10.50000 0.13789 0.05893 = 0.10311 0.02073 0.09222 0.01750 PART 0 O1 5 0.616438 0.475473 0.631971 11.00000 0.25273 0.22291 = 0.14022 -0.01632 0.10989 -0.03574 HKLF 4 REM 1_a.res in C2/c REM R1 = 0.0904 for 27929 Fo > 4sig(Fo) and 0.1047 for all 36156 data REM 2132 parameters refined using 60 restraints END WGHT 0.1453 161.7837 REM Highest difference peak 0.882, deepest hole -0.537, 1-sigma level 0.088 Q1 1 0.5000 0.4506 0.4654 11.00000 0.05 0.88 Q2 1 0.5132 0.4938 0.5607 11.00000 0.05 0.75 Q3 1 0.7419 0.7303 0.9008 11.00000 0.05 0.70 Q4 1 0.3337 0.8231 0.5307 11.00000 0.05 0.61 Q5 1 0.6374 0.6917 0.4815 11.00000 0.05 0.56 Q6 1 0.3796 0.7215 0.5007 11.00000 0.05 0.55 Q7 1 0.4745 0.8584 0.5224 11.00000 0.05 0.55 Q8 1 0.6059 0.5933 0.7380 11.00000 0.05 0.54 Q9 1 0.5275 0.8491 0.5012 11.00000 0.05 0.51 Q10 1 0.4268 0.7326 0.4638 11.00000 0.05 0.50 Q11 1 0.5933 0.8389 0.6473 11.00000 0.05 0.50 Q12 1 0.6119 0.6511 0.6826 11.00000 0.05 0.50 Q13 1 0.4815 0.9181 0.4509 11.00000 0.05 0.50 Q14 1 0.6509 0.6773 0.4888 11.00000 0.05 0.49 Q15 1 0.5624 0.6249 0.6503 11.00000 0.05 0.48 Q16 1 0.5956 0.4884 0.6204 11.00000 0.05 0.48 Q17 1 0.3279 0.9045 0.5385 11.00000 0.05 0.45 Q18 1 0.6498 0.9116 0.7088 11.00000 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0.7730 11.00000 0.05 0.37 Q41 1 0.5639 0.9398 0.6080 11.00000 0.05 0.37 Q42 1 0.6456 0.5875 0.7630 11.00000 0.05 0.37 Q43 1 0.6161 0.6757 0.4822 11.00000 0.05 0.37 Q44 1 0.5830 0.9346 0.6901 11.00000 0.05 0.36 Q45 1 0.5978 0.6761 0.5885 11.00000 0.05 0.36 Q46 1 0.5709 0.4403 0.6100 11.00000 0.05 0.36 Q47 1 0.6839 0.6432 0.9505 11.00000 0.05 0.36 Q48 1 0.5156 1.0065 0.7480 11.00000 0.05 0.36 Q49 1 0.5914 0.4417 0.6192 11.00000 0.05 0.36 Q50 1 0.7356 0.6029 0.9571 11.00000 0.05 0.35 Q51 1 0.4894 0.8637 0.4910 11.00000 0.05 0.35 Q52 1 0.5546 0.8682 0.5995 11.00000 0.05 0.35 Q53 1 0.6480 0.4191 0.8424 11.00000 0.05 0.35 Q54 1 0.5332 0.3687 0.6487 11.00000 0.05 0.34 Q55 1 0.5193 0.6684 0.6875 11.00000 0.05 0.34 Q56 1 0.4411 0.7258 0.6091 11.00000 0.05 0.34 Q57 1 0.5957 0.9181 0.6015 11.00000 0.05 0.34 Q58 1 0.6001 0.9589 0.6809 11.00000 0.05 0.33 Q59 1 0.7627 0.8345 0.7312 11.00000 0.05 0.33 Q60 1 0.5844 0.5561 0.6154 11.00000 0.05 0.33 Q61 1 0.5838 0.6861 0.5632 11.00000 0.05 0.33 Q62 1 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9 11 -2.6235 0.7118 33 9 12 -6.6319 -1.0929 33 11 0 -8.9618 0.4834 33 11 1 4.4116 -0.5562 33 11 2 9.6873 -0.5883 33 11 3 -2.9487 0.8516 33 11 4 -5.9312 0.2060 33 11 5 1.5281 0.0703 33 11 6 -2.4275 0.0407 33 11 7 5.5002 -0.3119 33 11 8 -6.5370 -0.5207 33 11 9 -7.5078 -0.0049 33 11 10 0.4601 2.4848 33 11 11 3.8962 -0.7539 33 13 0 7.2906 1.3631 33 13 1 -6.6036 0.2076 33 13 2 -4.2377 -1.2210 33 13 3 -2.4159 -0.2190 33 13 4 1.0605 -0.0895 33 13 5 2.3820 0.1195 33 13 6 -2.3560 0.8864 33 13 7 7.8492 0.1765 33 13 8 1.9566 -1.2486 33 13 9 -1.2298 1.7022 33 13 10 -0.7030 2.1534 33 15 0 2.6454 0.8606 33 15 1 5.9334 -0.5843 33 15 2 -3.8572 -0.3623 33 15 3 -1.7477 -0.0011 33 15 4 11.7665 0.2300 33 15 5 2.7860 0.7163 33 15 6 -1.0992 0.1153 33 15 7 -0.9233 0.1890 33 15 8 2.2371 0.5316 33 15 9 3.5239 0.5726 33 17 0 -0.4037 0.0497 33 17 1 2.1046 -0.2439 33 17 2 2.8668 -0.1042 33 17 3 -3.5725 -0.6103 33 17 4 6.4879 1.0013 33 17 5 1.9060 -0.0583 33 17 6 0.1027 1.0790 33 17 7 -4.2100 1.3667 33 19 0 -3.4941 0.8647 33 19 1 0.7128 -1.5358 33 19 2 -1.0932 -0.5803 33 19 3 4.0596 0.3421 33 19 4 1.5730 -0.0449 33 19 5 -6.5832 -0.3994 33 21 0 -1.3756 0.1906 33 21 1 -3.3836 0.7149 33 21 2 -6.1023 0.5815 33 21 3 5.1411 -1.0486 33 23 0 0.2934 -0.0086 34 0 0 -3.1565 -0.7311 34 0 2 -0.0666 1.5244 34 0 4 11.5031 -2.9550 34 0 6 -5.4871 0.4476 34 0 8 11.1771 2.2236 34 0 10 -6.6535 -1.6199 34 0 12 3.8039 -2.2214 34 2 0 7.7358 0.6303 34 2 1 -3.1886 -2.9074 34 2 2 -2.3965 -0.8956 34 2 3 1.7625 0.7382 34 2 4 0.2493 0.4318 34 2 5 2.2034 1.6707 34 2 6 5.1699 -1.4245 34 2 7 -6.3375 -1.7956 34 2 8 -4.8122 1.1734 34 2 9 1.2448 1.8860 34 2 10 1.8024 0.1165 34 2 11 3.6001 -2.4512 34 2 12 -5.8772 -0.5622 34 4 0 2.4036 1.5677 34 4 1 -6.7162 -0.7638 34 4 2 -0.4280 -1.4904 34 4 3 2.4166 -0.3954 34 4 4 0.3033 0.3671 34 4 5 -2.1527 0.4380 34 4 6 -2.9716 -0.1511 34 4 7 4.5797 0.1480 34 4 8 0.5821 0.6240 34 4 9 2.2660 0.1341 34 4 10 -0.0445 -0.4257 34 4 11 0.0874 -1.5270 34 4 12 -1.4190 0.7952 34 6 0 1.5469 0.1352 34 6 1 0.3088 -0.7322 34 6 2 -3.7843 0.0725 34 6 3 4.1766 0.2706 34 6 4 1.0044 0.0691 34 6 5 -5.1827 -0.0828 34 6 6 -0.6439 0.8619 34 6 7 4.8651 0.5577 34 6 8 -1.6506 -1.1063 34 6 9 -1.7892 -0.8439 34 6 10 -1.5456 1.0877 34 6 11 7.1843 1.1318 34 8 0 -1.6764 -0.7761 34 8 1 -4.2375 0.1824 34 8 2 1.4379 0.5770 34 8 3 -0.3823 0.0151 34 8 4 5.7359 -1.0356 34 8 5 -0.0707 -0.0576 34 8 6 -1.7440 0.7589 34 8 7 0.2287 -0.1601 34 8 8 -0.9167 -0.4305 34 8 9 5.3207 1.0170 34 8 10 5.9938 0.0652 34 8 11 -2.0963 -2.2232 34 10 0 0.3084 -0.4815 34 10 1 8.4994 -1.1789 34 10 2 8.4440 0.3688 34 10 3 -3.7761 0.6198 34 10 4 -8.0068 0.1500 34 10 5 1.4136 0.8052 34 10 6 7.8079 -0.8357 34 10 7 0.6157 -1.0507 34 10 8 -7.3375 -0.2409 34 10 9 5.2210 1.4462 34 10 10 12.3166 -1.0017 34 12 0 -6.8598 0.5090 34 12 1 -5.2519 -0.1821 34 12 2 2.6496 -0.4912 34 12 3 2.0493 0.1589 34 12 4 2.8062 0.0768 34 12 5 -3.1031 0.1543 34 12 6 5.3924 -0.7029 34 12 7 11.3896 -0.7554 34 12 8 -1.2557 0.1943 34 12 9 2.8006 1.4638 34 14 0 6.0024 -0.0423 34 14 1 -8.0169 -0.2341 34 14 2 -2.0267 0.1605 34 14 3 9.1224 0.0570 34 14 4 3.3669 0.1216 34 14 5 -2.2311 -0.4269 34 14 6 -1.2659 -0.2075 34 14 7 4.0083 -0.5660 34 14 8 3.3129 -1.5375 34 16 0 -5.6445 -0.1116 34 16 1 -3.0064 -0.0531 34 16 2 -0.5771 0.9448 34 16 3 4.8072 0.3041 34 16 4 2.9096 -1.3037 34 16 5 1.0781 -0.5883 34 16 6 -1.9829 0.2627 34 18 0 -1.9392 -1.3930 34 18 1 -2.9292 -1.2616 34 18 2 7.1813 0.2483 34 18 3 2.7740 -0.5629 34 18 4 -7.6476 0.1829 34 20 0 -1.9840 0.2247 34 20 1 -0.7136 0.8883 34 20 2 4.5505 -0.7180 35 1 0 0.2360 -2.4957 35 1 1 -1.1120 1.0691 35 1 2 5.5409 4.0863 35 1 3 -7.0933 0.2200 35 1 4 -4.8073 -2.4702 35 1 5 5.4572 -0.3547 35 1 6 5.3588 0.1560 35 1 7 -7.1123 -0.1296 35 1 8 -2.4050 2.1183 35 1 9 0.7455 0.9496 35 1 10 0.6616 -2.2482 35 3 0 -1.4600 0.3779 35 3 1 1.7013 -0.4559 35 3 2 3.2582 0.6555 35 3 3 -0.5043 0.4924 35 3 4 -11.8477 -0.2685 35 3 5 -5.5760 -0.2313 35 3 6 9.1495 0.2916 35 3 7 0.5390 -0.3949 35 3 8 -3.4015 -1.4523 35 3 9 -2.3246 0.8457 35 3 10 -1.9019 -0.5796 35 5 0 -0.9046 -0.6192 35 5 1 -5.0126 1.0131 35 5 2 -1.4563 0.6182 35 5 3 -4.6710 -0.5348 35 5 4 -1.6213 0.0086 35 5 5 1.3714 -0.0888 35 5 6 6.6171 0.0328 35 5 7 3.4361 0.5314 35 5 8 -5.5779 -1.6772 35 5 9 -9.9801 -0.3367 35 5 10 -1.0375 0.7954 35 7 0 0.1537 0.0965 35 7 1 7.0480 1.3046 35 7 2 -3.0531 -0.1096 35 7 3 5.2545 -0.5270 35 7 4 7.5744 -0.1744 35 7 5 -9.5809 0.1217 35 7 6 0.7867 -0.3433 35 7 7 -1.9642 -0.3582 35 7 8 0.5788 0.0224 35 7 9 -0.2395 1.1941 35 9 0 13.0324 -0.7473 35 9 1 5.7302 0.5003 35 9 2 -10.2372 0.3927 35 9 3 -10.3158 -0.3970 35 9 4 3.8951 0.3906 35 9 5 1.2163 0.2443 35 9 6 2.4203 -0.6161 35 9 7 -9.5469 -0.8468 35 9 8 -2.9348 0.4477 35 9 9 0.5311 0.0358 35 11 0 -1.9375 -0.3108 35 11 1 -1.5887 -0.7445 35 11 2 -4.8365 0.2291 35 11 3 1.0868 0.5566 35 11 4 -3.9533 -0.2445 35 11 5 -4.9047 -0.6080 35 11 6 3.5734 -0.7987 35 11 7 -7.4518 -1.1240 35 11 8 -5.2929 1.5571 35 13 0 -0.6791 -0.1667 35 13 1 -2.2584 -0.6628 35 13 2 -6.0042 -0.0415 35 13 3 -0.6687 -0.6599 35 13 4 3.0808 0.1749 35 13 5 -6.9999 -0.5996 35 13 6 -6.2266 -0.8441 35 13 7 -4.3529 -0.4805 35 15 0 5.1275 -0.1817 35 15 1 2.9903 0.1376 35 15 2 0.4063 0.4316 35 15 3 2.2249 -0.1462 35 15 4 2.4860 0.4366 35 15 5 -2.9362 -0.0287 35 17 0 -1.1280 -0.7943 35 17 1 4.0578 -0.3238 35 17 2 3.0197 -0.0969 35 17 3 -8.7908 0.0870 35 19 0 -6.5546 0.6625 35 19 1 -3.9336 0.0085 36 0 0 0.2319 -0.6724 36 0 2 -6.0582 -0.0450 36 0 4 7.4500 -2.3600 36 0 6 -2.7481 3.3296 36 0 8 6.8111 -0.3997 36 2 0 -0.9906 -1.1938 36 2 1 3.0857 -2.5530 36 2 2 4.1951 -0.1273 36 2 3 -2.3009 2.6513 36 2 4 -2.5571 -0.3907 36 2 5 6.9470 -1.2286 36 2 6 0.1307 -0.1742 36 2 7 -2.2474 0.1180 36 2 8 1.7040 1.5863 36 2 9 4.2815 -0.2841 36 4 0 -8.9887 0.6333 36 4 1 -1.6521 -0.5520 36 4 2 -3.1608 -1.2949 36 4 3 0.8301 0.0334 36 4 4 -3.8394 0.2296 36 4 5 5.0107 0.5669 36 4 6 6.7496 0.5316 36 4 7 -1.3772 0.1488 36 4 8 -5.8935 0.4343 36 4 9 3.2521 0.0304 36 6 0 0.9856 0.9041 36 6 1 1.9494 0.1616 36 6 2 4.1957 -0.7886 36 6 3 -1.3358 -0.9029 36 6 4 -9.0515 1.2324 36 6 5 -2.5569 0.5408 36 6 6 -1.4765 -0.8740 36 6 7 0.8329 -0.2791 36 6 8 3.0880 1.4126 36 8 0 6.2945 0.0031 36 8 1 0.3803 0.3877 36 8 2 -14.4942 -0.1878 36 8 3 -3.8954 -0.5779 36 8 4 4.2945 1.0215 36 8 5 4.5281 -0.2914 36 8 6 1.7301 -0.4173 36 8 7 0.5858 1.0196 36 8 8 4.2405 0.7100 36 10 0 5.2632 -0.0868 36 10 1 3.9144 -0.5019 36 10 2 0.4844 0.7630 36 10 3 -2.8872 0.6950 36 10 4 -2.6657 0.6085 36 10 5 6.9705 -0.9321 36 10 6 4.1315 0.4345 36 10 7 4.3819 1.2513 36 12 0 -2.9436 0.1483 36 12 1 -5.4051 0.6057 36 12 2 -0.3922 -0.3974 36 12 3 3.8938 0.3037 36 12 4 -2.1187 -0.4262 36 12 5 0.6810 0.0312 36 12 6 5.7677 1.3391 36 14 0 -1.7127 -0.0403 36 14 1 5.3930 1.0375 36 14 2 4.2925 1.0742 36 14 3 0.0648 -0.3049 36 14 4 1.4422 0.5352 36 16 0 1.8948 -0.1617 36 16 1 4.1869 0.4559 36 16 2 -3.0632 -0.6302 36 16 3 -3.0021 0.0748 36 18 0 0.6914 -0.4709 37 1 0 3.9691 -0.1646 37 1 1 2.4664 0.6277 37 1 2 -7.3527 2.0145 37 1 3 0.4171 -0.2346 37 1 4 6.3965 -2.3671 37 1 5 0.4948 -0.3172 37 1 6 -3.2517 1.5338 37 1 7 -2.0974 1.3067 37 3 0 1.5326 2.2613 37 3 1 -0.6046 -0.0754 37 3 2 0.0835 -1.1660 37 3 3 2.9224 -0.2507 37 3 4 5.9123 1.6164 37 3 5 3.2416 0.0676 37 3 6 -2.1323 -0.3458 37 3 7 0.9785 -0.2063 37 5 0 3.7053 1.6464 37 5 1 0.9114 0.2597 37 5 2 3.1096 -0.9724 37 5 3 2.2933 -0.4476 37 5 4 2.0004 0.9346 37 5 5 -2.2869 0.2507 37 5 6 -3.0671 -0.8708 37 5 7 3.5324 -0.1177 37 7 0 -2.2182 -0.1438 37 7 1 -7.8168 0.4150 37 7 2 5.4785 0.3419 37 7 3 7.5769 0.0739 37 7 4 2.2117 -0.0204 37 7 5 -1.6929 -0.8047 37 7 6 -4.7411 0.6651 37 9 0 -2.2920 -1.3991 37 9 1 -2.3255 0.3435 37 9 2 3.7813 1.3859 37 9 3 0.6721 0.0986 37 9 4 -2.0203 -0.0063 37 9 5 -0.4060 -0.3718 37 11 0 -7.2823 -0.0557 37 11 1 -6.4742 0.3553 37 11 2 6.8546 -0.4891 37 11 3 4.8017 0.2610 37 11 4 -2.3489 -0.1964 37 13 0 2.2101 0.1460 37 13 1 4.3288 1.4136 37 13 2 0.8009 -0.8200 37 13 3 3.2852 0.4952 37 15 0 -1.0989 -0.0460 37 15 1 0.3277 0.1871 38 0 0 -2.8328 -1.1582 38 0 2 -3.5081 -1.9053 38 0 4 -6.7709 1.8904 38 0 6 0.4277 0.9720 38 2 0 -4.5435 -1.6235 38 2 1 -1.7768 0.7733 38 2 2 -0.7620 0.7625 38 2 3 -0.9842 1.4854 38 2 4 -0.7301 -0.2694 38 2 5 -1.3017 -0.1831 38 2 6 -2.3895 0.0158 38 4 0 -0.7856 -0.1976 38 4 1 -5.4933 0.3542 38 4 2 -3.6531 -0.0218 38 4 3 -1.2871 0.1983 38 4 4 0.7723 -0.2103 38 4 5 -2.5615 -0.1689 38 6 0 0.3757 -0.5963 38 6 1 -1.9676 0.2231 38 6 2 1.8184 0.0908 38 6 3 2.6588 0.8155 38 6 4 2.6886 -1.6598 38 6 5 -5.4921 -0.0367 38 8 0 -2.2201 -0.4206 38 8 1 -4.4583 -0.1812 38 8 2 -5.2512 0.0074 38 8 3 -1.0921 1.1016 38 8 4 4.2824 -1.8317 38 10 0 -7.3033 -0.4243 38 10 1 0.8458 -0.9120 38 10 2 3.7589 0.4913 38 10 3 -1.9873 0.3381 38 12 0 3.0410 1.6057 38 12 1 -1.3075 0.2878 38 12 2 2.2776 -1.7115 38 14 0 -1.1783 1.0150 39 1 0 4.7814 -0.2124 39 1 1 -1.0134 0.2190 39 1 2 3.9291 1.0949 39 1 3 5.8035 -0.5189 39 1 4 2.0747 -1.8386 39 3 0 -2.5803 0.0361 39 3 1 2.0186 -1.0706 39 3 2 3.9548 0.1106 39 3 3 -6.2409 0.0101 39 3 4 -0.4064 0.5673 39 5 0 -1.2705 0.1653 39 5 1 7.7620 -0.7390 39 5 2 3.1398 0.0929 39 5 3 -0.6202 -0.3271 39 7 0 -3.3169 0.1908 39 7 1 2.8586 1.1064 39 7 2 -2.4392 0.3195 39 7 3 -0.2068 -1.0643 39 9 0 2.1338 0.7406 39 9 1 4.8381 -0.4760 39 9 2 0.8817 0.7082 39 11 0 2.0377 0.9992 40 0 0 -5.3334 -2.2117 40 0 2 8.1867 0.8569 40 2 0 3.4789 -0.2311 40 2 1 -0.1247 0.3476 40 2 2 -5.6572 0.3931 40 4 0 -0.7741 0.7984 40 4 1 0.3454 -1.0153 40 6 0 0.3581 1.3078 40 6 1 0.2019 0.6588 40 8 0 -1.3400 0.3380 41 1 0 -3.6234 1.1296 0 0 0 0.0 0.0 ; _shelx_fab_checksum 49585 _olex2_submission_special_instructions 'No special instructions were received' ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-2-HTfa _database_code_depnum_ccdc_archive 'CCDC 2287667' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2023-08-09 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; # start Validation Reply Form _vrf_THETM01_Ti16L4-2-HTfa ; PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5558 RESPONSE: A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data parameter ratio that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this. ; _vrf_PLAT420_Ti16L4-2-HTfa ; PROBLEM: D-H Bond Without Acceptor O5 --H5D . Please Check. RESPONSE: Free water molecules cannot find hydrogen receptors. ; # end Validation Reply Form _audit_creation_date 2023-04-21 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C374 H434 F12 O72 Ti16, 4(C2 H3 N), 12[H2O], 10[H2O]' _chemical_formula_sum 'C382 H450 F12 N4 O72 Ti16' _chemical_formula_weight 7243.83 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 54.372(7) _cell_length_b 20.162(2) _cell_length_c 50.494(7) _cell_angle_alpha 90 _cell_angle_beta 121.984(4) _cell_angle_gamma 90 _cell_volume 46950(10) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9673 _cell_measurement_temperature 100.00 _cell_measurement_theta_max 44.35 _cell_measurement_theta_min 2.88 _shelx_estimated_absorpt_T_max 0.611 _shelx_estimated_absorpt_T_min 0.463 _exptl_absorpt_coefficient_mu 1.823 _exptl_absorpt_correction_T_max 0.585 _exptl_absorpt_correction_T_min 0.284 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.025 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 15224 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0618 _diffrn_reflns_av_unetI/netI 0.0683 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_limit_h_max 54 _diffrn_reflns_limit_h_min -57 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 53 _diffrn_reflns_limit_l_min -52 _diffrn_reflns_number 106571 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_theta_full 45.104 _diffrn_reflns_theta_max 45.104 _diffrn_reflns_theta_min 2.443 _diffrn_ambient_temperature 100.00 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type 'Bruker PHOTON III' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34138 _diffrn_source ? _diffrn_source_current 3.57 _diffrn_source_power 0.24972149999999999 _diffrn_source_voltage 69.95 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 15908 _reflns_number_total 28404 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_collection 'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 0.978 _refine_diff_density_min -0.540 _refine_diff_density_rms 0.076 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2516 _refine_ls_number_reflns 28404 _refine_ls_number_restraints 2173 _refine_ls_R_factor_all 0.1304 _refine_ls_R_factor_gt 0.0902 _refine_ls_restrained_S_all 1.110 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2705 _refine_ls_wR_factor_ref 0.3036 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Restrained distances O2-C12 1.5 with sigma of 0.01 C04R-C065 1.35 with sigma of 0.01 C23-C20 1.5 with sigma of 0.01 C1-C61 2.2 with sigma of 0.01 C1-C2 2.2 with sigma of 0.01 C64-C61 1.5 with sigma of 0.01 C18-C20 1.5 with sigma of 0.01 C73-C74 2.2 with sigma of 0.01 C18-C21 2.3 with sigma of 0.01 C3-C65 2.2 with sigma of 0.01 C71-C45 1.5 with sigma of 0.01 C71-C73 1.5 with sigma of 0.01 C71-C24 1.5 with sigma of 0.01 C71-C74 1.5 with sigma of 0.01 C48-C12 1.5 with sigma of 0.01 C68-O1 1.5 with sigma of 0.01 C76-C90 1.5 with sigma of 0.01 C69-O1 2.5 with sigma of 0.01 C49-C12 1.5 with sigma of 0.01 C68-C69 1.5 with sigma of 0.01 C77-C68 1.5 with sigma of 0.01 C39-C25 2.2 with sigma of 0.01 C7-C4 \\sim C7-C3 with sigma of 0.02 C7-C6 \\sim C7-C5 with sigma of 0.02 C43-C41 \\sim C43-C25 with sigma of 0.02 C43-C38 \\sim C43-C42 with sigma of 0.02 C43-C40 \\sim C43-C39 with sigma of 0.02 C31-C30 \\sim C31-C26 with sigma of 0.02 C31-C29 \\sim C31-C28 with sigma of 0.02 C31-C27 \\sim C31-C19 with sigma of 0.02 C62-C83 \\sim C63-C83 with sigma of 0.02 C80-C83 \\sim C81-C83 with sigma of 0.02 C82-C83 \\sim C8-C83 with sigma of 0.02 C10-C13 \\sim C46-C13 with sigma of 0.02 C11-C13 \\sim C47-C13 with sigma of 0.02 C13-C14 \\sim C13-C44 with sigma of 0.02 C37-C34 \\sim C37-C9 with sigma of 0.02 C37-C35 \\sim C37-C36 with sigma of 0.02 C37-C33 \\sim C37-C32 with sigma of 0.02 C71-C24 \\sim C71-C74 with sigma of 0.02 C71-C54 \\sim C71-C55 with sigma of 0.02 C71-C50 \\sim C71-C73 with sigma of 0.02 C60-C64 \\sim C1-C64 with sigma of 0.02 C58-C64 \\sim C61-C64 with sigma of 0.02 C64-C66 \\sim C64-C67 with sigma of 0.02 F1-C05J \\sim F2-C05J with sigma of 0.02 F5-C05J \\sim F6-C05J with sigma of 0.02 F3-C05J \\sim F4-C05J with sigma of 0.02 C56-C76 \\sim C51-C76 with sigma of 0.02 C76-C52 \\sim C76-C53 with sigma of 0.02 C76-C75 \\sim C76-C15 with sigma of 0.02 C16-C20 \\sim C17-C20 with sigma of 0.02 C21-C20 \\sim C22-C20 with sigma of 0.02 C18-C20 \\sim C23-C20 with sigma of 0.02 3. Rigid bond restraints C65, C7 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 4. Uiso/Uaniso restraints and constraints C69 \\sim C68 \\sim C77 \\sim O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C22 \\sim C16 \\sim C17 \\sim C18 \\sim C23 \\sim C20 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C101: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C89: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C65 \\sim C86 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C71 \\sim C24 \\sim C50 \\sim C54 \\sim C73 \\sim C74 \\sim C55: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C64 \\sim C58 \\sim C60 \\sim C66 \\sim C61 \\sim C1 \\sim C67: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A F1 \\sim F3 \\sim F5 \\sim F2 \\sim F4 \\sim F6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C76 \\sim C75 \\sim C52 \\sim C56 \\sim C15 \\sim C51 \\sim C53: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C8 \\sim C62 \\sim C63 \\sim C80 \\sim C81 \\sim C82 \\sim C83: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C43 \\sim C38 \\sim C40 \\sim C41 \\sim C25 \\sim C39 \\sim C42: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C37 \\sim C33 \\sim C34 \\sim C35 \\sim C9 \\sim C32 \\sim C36: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C31 \\sim C27 \\sim C29 \\sim C30 \\sim C19 \\sim C26 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C13 \\sim C10 \\sim C11 \\sim C14 \\sim C44 \\sim C46 \\sim C47: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C16 \\sim C17 \\sim C18 \\sim C23 \\sim C21 \\sim C22 \\sim C20: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C71) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C01F) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C01O) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C01S) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C01Y) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(C02A) \\sim Ueq, Uanis(C02B) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C02G) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq, Uanis(C02J) \\sim Ueq, Uanis(C02K) \\sim Ueq, Uanis(C02L) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C02O) \\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02R) \\sim Ueq, Uanis(C02S) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02U) \\sim Ueq, Uanis(C02V) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(C02Y) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C03A) \\sim Ueq, Uanis(C03B) \\sim Ueq, Uanis(C03C) \\sim Ueq, Uanis(C03D) \\sim Ueq, Uanis(C03E) \\sim Ueq, Uanis(C03F) \\sim Ueq, Uanis(C03G) \\sim Ueq, Uanis(C03H) \\sim Ueq, Uanis(C03I) \\sim Ueq, Uanis(C03J) \\sim Ueq, Uanis(C03K) \\sim Ueq, Uanis(C03L) \\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C03N) \\sim Ueq, Uanis(C03P) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(C03S) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03U) \\sim Ueq, Uanis(C03V) \\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C03X) \\sim Ueq, Uanis(C03Y) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(C04A) \\sim Ueq, Uanis(C04E) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C04K) \\sim Ueq, Uanis(C04L) \\sim Ueq, Uanis(C04N) \\sim Ueq, Uanis(C04O) \\sim Ueq, Uanis(C04P) \\sim Ueq, Uanis(C04R) \\sim Ueq, Uanis(C04T) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C04V) \\sim Ueq, Uanis(C04W) \\sim Ueq, Uanis(C04Y) \\sim Ueq, Uanis(C05A) \\sim Ueq, Uanis(C05C) \\sim Ueq, Uanis(C05E) \\sim Ueq, Uanis(C05F) \\sim Ueq, Uanis(C05G) \\sim Ueq, Uanis(C05I) \\sim Ueq, Uanis(C05J) \\sim Ueq, Uanis(C05L) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C05T) \\sim Ueq, Uanis(C05U) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C021) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C024) \\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C026) \\sim Ueq, Uanis(C027) \\sim Ueq, Uanis(C028) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C031) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C035) \\sim Ueq, Uanis(C036) \\sim Ueq, Uanis(C037) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C040) \\sim Ueq, Uanis(C041) \\sim Ueq, Uanis(C042) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C043) \\sim Ueq, Uanis(C044) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C045) \\sim Ueq, Uanis(C046) \\sim Ueq, Uanis(C047) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C050) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C053) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C057) \\sim Ueq, Uanis(C058) \\sim Ueq, Uanis(C061) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C065) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C04I) \\sim Ueq, Uanis(C04X) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(N58) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 5. Rigid body (RIGU) restrains C6, C86, C4 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C38, C40, C41 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C25, C39, C42 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C27, C29, C30 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C19, C26, C28 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C62, C80, C82 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C81, C8, C63 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C10, C11, C14 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C44, C46, C47 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C33, C34, C35 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C9, C32, C36 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C24, C50, C54 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C73, C74, C55 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C58, C60, C66 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C61, C1, C67 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F1, F3, F5 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F2, F4, F6 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C75, C52, C56 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C15, C51, C53 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C16, C21, C18 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C17, C22, C23 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)= Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(1) Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)= Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1) Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)= Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(2) Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)= Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2) Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)= Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=1-FVAR(3) Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)= Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(3) Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)= Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=1-FVAR(4) Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)= Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=FVAR(4) Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)= Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=1-FVAR(5) Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)= Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(5) Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)= Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(6) Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)= Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(6) Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)= Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=1-FVAR(7) Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)= Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(7) Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)= Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=1-FVAR(8) Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)= Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(8) Sof(F2)=Sof(F4)=Sof(F6)=1-FVAR(9) Sof(F1)=Sof(F3)=Sof(F5)=FVAR(9) Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)= Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=1-FVAR(10) Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)= Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(10) Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)= Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=1-FVAR(11) Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)= Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(11) Fixed Sof: C69(0.5) H69A(0.5) H69B(0.5) H69C(0.5) C12(0.5) H12(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C68(0.5) H68(0.5) C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5) 7.a Riding coordinates: C04W(H04C,H04D,H04F), C05C(H05C,H05D,H05E), C05F(H05G,H05H,H05I), C05I(H05J, H05K,H05L), C05L(H05M,H05N,H05O), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C05T(H05P,H05Q,H05R), C05U(H05S,H05T,H05U), C18(H18A,H18B,H18C), C69(H69A,H69B, H69C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C050(H05V,H05W,H05X), C053(H05Y,H,HA), C057(H05Z,HB,HC), C058(H05,HD,HE), C061(H06A,H06B,H06C), C77(H77A,H77B,H77C), C24(H24A,H24B,H24C), C75(H75A,H75B,H75C), C62(H62A,H62B, H62C), C80(H80A,H80B,H80C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C14(H14A, H14B,H14C), C82(H82A,H82B,H82C), C6(H6A,H6B,H6C), C86(H86A,H86B,H86C), C4(H4A, H4B,H4C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B, H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C50(H50A,H50B,H50C), C52(H52A, H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C66(H66A,H66B,H66C), C81(H81A,H81B,H81C), C73(H73A,H73B, H73C), C74(H74A,H74B,H74C), C15(H15A,H15B,H15C), C9(H9A,H9B,H9C), C8(H8A,H8B, H8C), C65(H65A,H65B,H65C), C19(H19A,H19B,H19C), C5(H5A,H5B,H5C), C3(H3A,H3B, H3C), C63(H63A,H63B,H63C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A, H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B, H47C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C61(H61A, H61B,H61C), C1(H1A,H1B,H1C), C67(H67A,H67B,H67C), C04I(H04I,H04J,H04K), C59(H59A,H59B,H59C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C22(H22A,H22B, H22C), C84(H84A,H84B,H84C), C72(H72A,H72B,H72C), C70(H70A,H70B,H70C) 7.b Rotating group: O00I(H00A,H00B), O014(H01A,H01B) 7.c Ternary CH refined with riding coordinates: C12(H12), C68(H68) 7.d Secondary CH2 refined with riding coordinates: C01T(H01C,H01D), C01V(H01E,H01F), C02E(H02A,H02B), C02J(H02C,H02E), C02L(H02F, H02G), C02M(H02H,H02I), C02O(H02J,H02L), C02W(H02M,H02N), C02Z(H02O,H02P), C03D(H03B,H03C), C03Y(H03D,H03F), C04A(H04A,H04B), C05A(H05A,H05B), C024(H02Q, H02R), C029(H02T,H02U), C046(H04G,H04H) 7.e Aromatic/amide H refined with riding coordinates: C01U(H01U), C01W(H01W), C02D(H02D), C02K(H02K), C02S(H02S), C03A(H03A), C03E(H03E), C03G(H03G), C03I(H03I), C03K(H03K), C03P(H03P), C03R(H03R), C03T(H03T), C03U(H03U), C03V(H03V), C03W(H03W), C04E(H04E), C04N(H04N), C04T(H04T), C04V(H04V), C05E(H05F), C020(H020), C030(H030), C036(H036), C037(H037), C038(H038), C039(H039), C042(H042), C044(H044), C065(H065), C91(H91), C95(H95) 7.f Fitted hexagon refined as free rotating group: C90(C91,C92,C93,C94,C95) 7.g Idealised Me refined as rotating group: C85(H85A,H85B,H85C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti01 Ti 0.62111(2) 0.36189(5) 0.41021(3) 0.0714(3) Uani 1 1 d . . . . . Ti02 Ti 0.63486(2) 0.24964(5) 0.37694(3) 0.0734(4) Uani 1 1 d . . . . . Ti03 Ti 0.65829(2) 0.26277(5) 0.32154(3) 0.0753(4) Uani 1 1 d . . . . . Ti04 Ti 0.59805(2) 0.34012(6) 0.19756(3) 0.0836(4) Uani 1 1 d . . . . . Ti05 Ti 0.65261(2) 0.38115(5) 0.36104(3) 0.0779(4) Uani 1 1 d . . . . . Ti06 Ti 0.47550(2) 0.24892(7) 0.09858(3) 0.0904(4) Uani 1 1 d . . . . . Ti07 Ti 0.55347(2) 0.22513(6) 0.15459(3) 0.0888(4) Uani 1 1 d . . . . . Ti08 Ti 0.52194(3) 0.35809(7) 0.13744(3) 0.1000(5) Uani 1 1 d . . . . . F011 F 0.73104(8) 0.2109(2) 0.45307(11) 0.1222(15) Uani 1 1 d . . . . . F015 F 0.74049(9) 0.3126(3) 0.45670(13) 0.149(2) Uani 1 1 d . . . . . F016 F 0.74332(10) 0.2572(3) 0.42344(13) 0.157(2) Uani 1 1 d . . . . . O00A O 0.39444(8) 0.33097(18) 0.06147(9) 0.0757(11) Uani 1 1 d . . . . . O00B O 0.63253(7) 0.34836(16) 0.38135(9) 0.0653(10) Uani 1 1 d . . . . . O00C O 0.45950(8) 0.28131(19) 0.12576(9) 0.0746(11) Uani 1 1 d . . . . . O00D O 0.59094(8) 0.31381(17) 0.23350(10) 0.0740(11) Uani 1 1 d . . . . . O00E O 0.61595(8) 0.28909(18) 0.28506(11) 0.0707(11) Uani 1 1 d . . . . . O00F O 0.60555(7) 0.44460(18) 0.40256(10) 0.0796(12) Uani 1 1 d . . . . . O00G O 0.64553(7) 0.27962(17) 0.34889(9) 0.0687(10) Uani 1 1 d . . . . . O00H O 0.63502(7) 0.26193(17) 0.41614(9) 0.0688(11) Uani 1 1 d . . . . . O00I O 0.59200(8) 0.25558(18) 0.34254(10) 0.0745(11) Uani 1 1 d . . . . . H00A H 0.582513 0.217020 0.340676 0.112 Uiso 1 1 d R U . . . H00B H 0.589583 0.259573 0.323387 0.112 Uiso 1 1 d R U . . . O00J O 0.63947(8) 0.3148(2) 0.23419(11) 0.0816(12) Uani 1 1 d . . . . . O00K O 0.66940(8) 0.36333(18) 0.33527(10) 0.0812(12) Uani 1 1 d . . . . . O00L O 0.54882(7) 0.17811(18) 0.18286(9) 0.0739(11) Uani 1 1 d . . . . . O00M O 0.65363(8) 0.38800(18) 0.44470(11) 0.0780(12) Uani 1 1 d . . . . . O00N O 0.66439(9) 0.2875(2) 0.28537(11) 0.0840(12) Uani 1 1 d . . . . . O00O O 0.69251(8) 0.3365(2) 0.40016(11) 0.0887(13) Uani 1 1 d . . . . . O00P O 0.62035(8) 0.42594(17) 0.32990(10) 0.0819(12) Uani 1 1 d . . . . . O00Q O 0.64790(8) 0.17724(18) 0.31027(10) 0.0799(12) Uani 1 1 d . . . . . O00R O 0.62769(8) 0.16367(18) 0.37288(10) 0.0817(12) Uani 1 1 d . . . . . O00S O 0.43318(9) 0.2814(2) 0.06478(10) 0.0951(14) Uani 1 1 d . . . . . O00T O 0.69615(8) 0.24336(19) 0.34457(10) 0.0814(12) Uani 1 1 d . . . . . O00U O 0.51416(8) 0.2605(2) 0.13224(10) 0.0812(12) Uani 1 1 d . . . . . O00V O 0.55831(8) 0.32516(19) 0.16854(10) 0.0836(13) Uani 1 1 d . . . . . O00W O 0.67841(9) 0.2369(2) 0.40705(10) 0.0837(12) Uani 1 1 d . . . . . O00X O 0.46591(8) 0.1649(2) 0.10433(10) 0.0890(13) Uani 1 1 d . . . . . O00Y O 0.59846(8) 0.42681(19) 0.20867(11) 0.0921(14) Uani 1 1 d . . . . . O00Z O 0.59557(8) 0.24040(19) 0.18368(10) 0.0827(12) Uani 1 1 d . . . . . O1 O 0.55293(11) 0.1543(3) 0.13345(14) 0.1227(17) Uani 1 1 d D U . . . O01A O 0.55847(11) 0.2709(3) 0.11804(14) 0.1268(19) Uani 1 1 d . . . . . O01E O 0.48010(10) 0.2255(3) 0.06848(11) 0.1191(19) Uani 1 1 d . . . . . O01M O 0.54068(11) 0.3788(4) 0.11412(15) 0.151(3) Uani 1 1 d . . . . . O2 O 0.67076(9) 0.4535(2) 0.38016(12) 0.1032(15) Uani 1 1 d D . . . . O009 O 0.42115(8) 0.33004(18) 0.12204(9) 0.0681(10) Uani 1 1 d . . . . . O010 O 0.61428(8) 0.3583(2) 0.17563(11) 0.0971(15) Uani 1 1 d . . . . . O012 O 0.48603(9) 0.3483(3) 0.09582(12) 0.1099(17) Uani 1 1 d . . . . . O014 O 0.50797(9) 0.3500(2) 0.16798(12) 0.1057(16) Uani 1 1 d . . . . . H01A H 0.508992 0.307690 0.174216 0.159 Uiso 1 1 d R U . . . H01B H 0.488854 0.359018 0.158471 0.159 Uiso 1 1 d R U . . . O018 O 0.51848(9) 0.4411(2) 0.14316(14) 0.1217(19) Uani 1 1 d . . . . . C71 C 0.4377(4) 0.5541(7) 0.0020(4) 0.212(5) Uani 1 1 d D U . . . C01B C 0.43475(14) 0.3051(3) 0.11112(16) 0.0703(16) Uani 1 1 d . U . . . C01C C 0.64176(14) 0.3012(3) 0.2593(2) 0.0797(19) Uani 1 1 d . U . . . C01F C 0.61223(13) 0.1069(3) 0.36739(18) 0.0777(18) Uani 1 1 d . U . . . C01G C 0.41979(14) 0.3064(3) 0.07629(17) 0.0769(17) Uani 1 1 d . U . . . C01H C 0.64481(13) 0.0711(3) 0.32683(15) 0.0789(18) Uani 1 1 d . U . . . C01I C 0.61349(13) 0.3003(3) 0.2599(2) 0.0732(18) Uani 1 1 d . U . . . C01J C 0.65955(12) 0.1149(3) 0.31972(15) 0.0777(18) Uani 1 1 d . U . . . C01K C 0.55434(13) 0.1129(3) 0.19286(15) 0.0748(17) Uani 1 1 d . U . . . C01L C 0.71980(13) 0.2406(4) 0.34147(17) 0.0852(19) Uani 1 1 d . U . . . C01N C 0.60012(12) 0.0957(3) 0.38594(16) 0.0771(18) Uani 1 1 d . U . . . C01O C 0.66617(13) 0.3941(3) 0.4761(2) 0.0855(19) Uani 1 1 d . U . . . C01P C 0.58218(13) 0.0955(3) 0.21677(15) 0.0737(16) Uani 1 1 d . U . . . C01Q C 0.68506(13) 0.0963(3) 0.32070(17) 0.0869(19) Uani 1 1 d . U . . . C01R C 0.64513(13) 0.2177(3) 0.44139(17) 0.0763(17) Uani 1 1 d . U . . . C01S C 0.68600(14) 0.3441(4) 0.4940(2) 0.092(2) Uani 1 1 d . U . . . C01T C 0.59928(14) 0.1483(3) 0.40629(16) 0.0809(18) Uani 1 1 d . U . . . H01C H 0.584600 0.135707 0.411307 0.097 Uiso 1 1 calc R U . . . H01D H 0.592815 0.190267 0.394331 0.097 Uiso 1 1 calc R U . . . C01U C 0.65596(14) 0.0061(3) 0.33638(16) 0.0879(19) Uani 1 1 d . U . . . H01U H 0.645873 -0.024617 0.341508 0.105 Uiso 1 1 calc R U . . . C01V C 0.61520(12) 0.0873(3) 0.31989(16) 0.0760(17) Uani 1 1 d . U . . . H01E H 0.600907 0.067132 0.299529 0.091 Uiso 1 1 calc R U . . . H01F H 0.612640 0.135989 0.317461 0.091 Uiso 1 1 calc R U . . . C01W C 0.69518(14) 0.0338(3) 0.33018(17) 0.090(2) Uani 1 1 d . U . . . H01W H 0.712577 0.021781 0.331252 0.108 Uiso 1 1 calc R U . . . C01X C 0.53201(13) 0.0666(3) 0.17976(16) 0.0803(18) Uani 1 1 d . U . . . C01Y C 0.67043(14) 0.2282(3) 0.47006(18) 0.0847(19) Uani 1 1 d . U . . . C01Z C 0.61597(14) 0.5455(3) 0.38615(19) 0.0841(19) Uani 1 1 d . U . . . C02A C 0.68197(15) -0.0137(4) 0.33843(18) 0.099(2) Uani 1 1 d . U . . . C02B C 0.61775(14) 0.1940(4) 0.19206(18) 0.094(2) Uani 1 1 d . U . . . C02C C 0.60779(13) 0.0651(3) 0.34381(17) 0.0755(17) Uani 1 1 d . U . . . C02D C 0.58692(14) 0.0338(3) 0.38141(19) 0.093(2) Uani 1 1 d . U . . . H02D H 0.578917 0.023401 0.393674 0.112 Uiso 1 1 calc R U . . . C02E C 0.59671(14) 0.5213(3) 0.35370(18) 0.0868(19) Uani 1 1 d . U . . . H02A H 0.577097 0.539730 0.345556 0.104 Uiso 1 1 calc R U . . . H02B H 0.595195 0.472440 0.354423 0.104 Uiso 1 1 calc R U . . . C02G C 0.73873(15) 0.2919(4) 0.35317(19) 0.102(2) Uani 1 1 d . U . . . C02H C 0.58471(15) -0.0127(3) 0.36067(19) 0.093(2) Uani 1 1 d . U . . . C02I C 0.63294(14) 0.5281(3) 0.4412(2) 0.095(2) Uani 1 1 d . U . . . C02J C 0.50125(12) 0.0848(3) 0.15470(16) 0.0766(17) Uani 1 1 d . U . . . H02C H 0.499316 0.133659 0.154580 0.092 Uiso 1 1 calc R U . . . H02E H 0.487983 0.065630 0.160509 0.092 Uiso 1 1 calc R U . . . C02K C 0.53800(16) 0.0027(3) 0.19267(18) 0.102(2) Uani 1 1 d . U . . . H02K H 0.522571 -0.028254 0.185496 0.122 Uiso 1 1 calc R U . . . C02L C 0.63332(14) 0.4902(3) 0.46717(18) 0.097(2) Uani 1 1 d . U . . . H02F H 0.631778 0.523018 0.480805 0.117 Uiso 1 1 calc R U . . . H02G H 0.615508 0.462841 0.457585 0.117 Uiso 1 1 calc R U . . . C02M C 0.60648(13) 0.1466(3) 0.23101(16) 0.0784(18) Uani 1 1 d . U . . . H02H H 0.619879 0.136440 0.253423 0.094 Uiso 1 1 calc R U . . . H02I H 0.598095 0.191106 0.229486 0.094 Uiso 1 1 calc R U . . . C02N C 0.66879(16) 0.4551(4) 0.3045(2) 0.105(2) Uani 1 1 d . U . . . C02O C 0.63022(16) 0.2488(4) 0.15393(19) 0.105(2) Uani 1 1 d . U . . . H02J H 0.634822 0.227178 0.139462 0.126 Uiso 1 1 calc R U . . . H02L H 0.609415 0.260844 0.141654 0.126 Uiso 1 1 calc R U . . . C02P C 0.64772(16) 0.3121(4) 0.16578(19) 0.105(2) Uani 1 1 d . U . . . C02Q C 0.63464(14) 0.1983(4) 0.17831(18) 0.097(2) Uani 1 1 d . U . . . C02R C 0.64049(15) 0.3631(4) 0.17824(19) 0.094(2) Uani 1 1 d . U . . . C02S C 0.59407(14) 0.0040(3) 0.34076(19) 0.092(2) Uani 1 1 d . U . . . H02S H 0.591163 -0.026116 0.324894 0.111 Uiso 1 1 calc R U . . . C02T C 0.68486(14) 0.4079(3) 0.32789(19) 0.093(2) Uani 1 1 d . U . . . C02U C 0.56602(16) -0.0167(3) 0.21581(19) 0.105(2) Uani 1 1 d . U . . . C02V C 0.65843(15) 0.4454(3) 0.4879(2) 0.093(2) Uani 1 1 d . U . . . C02W C 0.63630(15) 0.4564(3) 0.28595(18) 0.098(2) Uani 1 1 d . U . . . H02M H 0.629058 0.411923 0.286872 0.118 Uiso 1 1 calc R U . . . H02N H 0.629514 0.465605 0.263851 0.118 Uiso 1 1 calc R U . . . C02X C 0.52481(18) 0.5383(4) 0.1721(2) 0.108(2) Uani 1 1 d . U . . . C02Y C 0.50769(16) 0.4979(4) 0.1472(2) 0.099(2) Uani 1 1 d . U . . . C02Z C 0.55459(14) 0.5172(3) 0.1974(2) 0.107(2) Uani 1 1 d . U . . . H02O H 0.554408 0.468473 0.199733 0.128 Uiso 1 1 calc R U . . . H02P H 0.558723 0.537365 0.217179 0.128 Uiso 1 1 calc R U . . . C03A C 0.67817(15) 0.1843(4) 0.4931(2) 0.107(2) Uani 1 1 d . U . . . H03A H 0.694893 0.193370 0.513030 0.128 Uiso 1 1 calc R U . . . C03B C 0.60147(14) 0.4884(3) 0.20002(18) 0.094(2) Uani 1 1 d . U . . . C03C C 0.7142(2) 0.5044(5) 0.3163(2) 0.131(3) Uani 1 1 d . U . . . C03D C 0.73350(15) 0.3524(4) 0.36723(19) 0.109(2) Uani 1 1 d . U . . . H03B H 0.752504 0.371445 0.383088 0.131 Uiso 1 1 calc R U . . . H03C H 0.723708 0.338148 0.378142 0.131 Uiso 1 1 calc R U . . . C03E C 0.72929(17) 0.4557(4) 0.3378(2) 0.108(2) Uani 1 1 d . U . . . H03E H 0.749875 0.455796 0.348792 0.129 Uiso 1 1 calc R U . . . C03F C 0.72762(17) 0.2629(4) 0.4365(2) 0.104(2) Uani 1 1 d . U . . . C03G C 0.61917(17) 0.5717(4) 0.2866(2) 0.114(3) Uani 1 1 d . U . . . H03G H 0.624039 0.583426 0.271732 0.137 Uiso 1 1 calc R U . . . C03H C 0.57972(16) 0.5344(4) 0.1930(2) 0.108(2) Uani 1 1 d . U . . . C03I C 0.69975(15) 0.3521(4) 0.5264(2) 0.104(2) Uani 1 1 d . U . . . H03I H 0.713893 0.320286 0.539537 0.125 Uiso 1 1 calc R U . . . C03J C 0.65753(16) 0.4162(4) 0.1926(2) 0.107(2) Uani 1 1 d . U . . . C03K C 0.67464(17) 0.3177(5) 0.1672(2) 0.120(3) Uani 1 1 d . U . . . H03K H 0.681024 0.282547 0.159770 0.144 Uiso 1 1 calc R U . . . C03L C 0.60814(19) 0.6206(4) 0.2973(2) 0.118(3) Uani 1 1 d . U . . . C03M C 0.69345(17) -0.0841(4) 0.3474(2) 0.105(2) Uani 1 1 d . U . . . C03N C 0.66190(15) 0.1021(4) 0.2095(2) 0.108(2) Uani 1 1 d . U . . . C03P C 0.68409(18) 0.5042(4) 0.2991(2) 0.113(3) Uani 1 1 d . U . . . H03P H 0.673779 0.537228 0.283626 0.136 Uiso 1 1 calc R U . . . C03Q C 0.71537(16) 0.4066(4) 0.3440(2) 0.105(2) Uani 1 1 d . U . . . C03R C 0.60082(16) 0.6029(3) 0.31821(19) 0.100(2) Uani 1 1 d . U . . . H03R H 0.592307 0.634919 0.324766 0.120 Uiso 1 1 calc R U . . . C03S C 0.69146(18) 0.3745(5) 0.1796(2) 0.125(3) Uani 1 1 d . U . . . C03T C 0.63791(16) 0.1157(4) 0.4609(2) 0.107(2) Uani 1 1 d . U . . . H03T H 0.627095 0.076329 0.457690 0.129 Uiso 1 1 calc R U . . . C03U C 0.68414(16) 0.4218(5) 0.1932(2) 0.117(3) Uani 1 1 d . U . . . H03U H 0.696616 0.458595 0.203221 0.140 Uiso 1 1 calc R U . . . C03V C 0.49770(17) 0.0006(4) 0.1149(2) 0.118(3) Uani 1 1 d . U . . . H03V H 0.510460 -0.028132 0.131478 0.142 Uiso 1 1 calc R U . . . C03W C 0.67381(18) 0.4482(4) 0.5209(2) 0.112(2) Uani 1 1 d . U . . . H03W H 0.669874 0.483969 0.530339 0.134 Uiso 1 1 calc R U . . . C03X C 0.45960(18) 0.0843(5) 0.0663(2) 0.126(3) Uani 1 1 d . U . . . C03Y C 0.65301(15) 0.4620(4) 0.2124(2) 0.108(2) Uani 1 1 d . U . . . H03D H 0.670223 0.491338 0.222765 0.129 Uiso 1 1 calc R U . . . H03F H 0.653678 0.434664 0.229021 0.129 Uiso 1 1 calc R U . . . C03Z C 0.47811(16) 0.5112(4) 0.1261(2) 0.109(2) Uani 1 1 d . U . . . C04A C 0.45774(15) 0.4606(4) 0.1022(2) 0.109(2) Uani 1 1 d . U . . . H04A H 0.461030 0.417488 0.112999 0.131 Uiso 1 1 calc R U . . . H04B H 0.437595 0.474295 0.094682 0.131 Uiso 1 1 calc R U . . . C04E C 0.62735(18) 0.5728(4) 0.1916(2) 0.119(3) Uani 1 1 d . U . . . H04E H 0.643854 0.586198 0.191138 0.143 Uiso 1 1 calc R U . . . C101 C 0.7295(2) 0.5656(5) 0.3093(3) 0.145(3) Uani 1 1 d . U . . . C2 C 0.4857(2) -0.0203(5) 0.0839(3) 0.138(3) Uani 1 1 d D U . . . C04K C 0.79413(19) 0.2338(5) 0.3322(3) 0.126(3) Uani 1 1 d . U . . . C04L C 0.5536(2) 0.3299(6) 0.1082(2) 0.138(3) Uani 1 1 d . U . . . C04N C 0.46753(19) 0.5742(4) 0.1291(2) 0.131(3) Uani 1 1 d . U . . . H04N H 0.447714 0.585461 0.115297 0.157 Uiso 1 1 calc R U . . . C04O C 0.68593(18) 0.0494(5) 0.2185(3) 0.130(3) Uani 1 1 d . U . . . C04P C 0.46005(16) 0.4503(4) 0.0756(2) 0.110(3) Uani 1 1 d . U . . . C04R C 0.47458(19) 0.3874(5) 0.0453(3) 0.146(3) Uani 1 1 d D U . . . C04T C 0.51314(18) 0.5984(4) 0.1728(2) 0.137(3) Uani 1 1 d . U . . . H04T H 0.525013 0.628614 0.189130 0.164 Uiso 1 1 calc R U . . . C89 C 0.7112(2) 0.4102(6) 0.5747(3) 0.144(3) Uani 1 1 d . U . . . C04V C 0.4673(2) 0.0218(5) 0.0605(2) 0.133(3) Uani 1 1 d . U . . . H04V H 0.459424 0.008347 0.039490 0.160 Uiso 1 1 calc R U . . . C04W C 0.71526(16) 0.0840(5) 0.2340(2) 0.145(3) Uani 1 1 d . U . . . H04C H 0.716205 0.117717 0.248443 0.218 Uiso 1 1 d R U . . . H04D H 0.717695 0.105227 0.218023 0.218 Uiso 1 1 d R U . . . H04F H 0.730695 0.051327 0.245473 0.218 Uiso 1 1 d R U . . . C04Y C 0.7206(2) 0.3807(6) 0.1803(3) 0.151(3) Uani 1 1 d . U . . . C05A C 0.4880(2) 0.3311(6) 0.0380(3) 0.161(4) Uani 1 1 d . U . . . H05A H 0.505014 0.315480 0.057903 0.193 Uiso 1 1 calc R U . . . H05B H 0.495296 0.348710 0.025131 0.193 Uiso 1 1 calc R U . . . C05C C 0.7343(2) 0.4500(6) 0.1903(3) 0.189(5) Uani 1 1 d . U . . . H05C H 0.719599 0.484378 0.178969 0.284 Uiso 1 1 d R U . . . H05D H 0.749909 0.455038 0.186158 0.284 Uiso 1 1 d R U . . . H05E H 0.742299 0.454608 0.212748 0.284 Uiso 1 1 d R U . . . C05E C 0.4483(2) 0.5005(6) 0.0520(3) 0.159(4) Uani 1 1 d . U . . . H05F H 0.439683 0.538735 0.054721 0.191 Uiso 1 1 calc R U . . . C05F C 0.6909(2) -0.1180(4) 0.3179(3) 0.158(4) Uani 1 1 d . U . . . H05G H 0.671195 -0.114802 0.299597 0.237 Uiso 1 1 d R U . . . H05H H 0.696365 -0.164732 0.322797 0.237 Uiso 1 1 d R U . . . H05I H 0.704425 -0.095822 0.313527 0.237 Uiso 1 1 d R U . . . C05G C 0.4851(2) 0.6169(4) 0.1511(3) 0.141(3) Uani 1 1 d . U . . . C05I C 0.7851(2) 0.2296(6) 0.2982(3) 0.167(4) Uani 1 1 d . U . . . H05J H 0.775383 0.270929 0.287722 0.250 Uiso 1 1 d R U . . . H05K H 0.771823 0.192219 0.288182 0.250 Uiso 1 1 d R U . . . H05L H 0.802273 0.223279 0.296802 0.250 Uiso 1 1 d R U . . . C05J C 0.5691(4) 0.3528(7) 0.0903(4) 0.183(5) Uani 1 1 d D U . . . C05L C 0.8130(2) 0.2933(6) 0.3457(3) 0.183(5) Uani 1 1 d . U . . . H05M H 0.827669 0.292542 0.340087 0.275 Uiso 1 1 d R U . . . H05N H 0.822519 0.293322 0.368507 0.275 Uiso 1 1 d R U . . . H05O H 0.801049 0.333242 0.337147 0.275 Uiso 1 1 d R U . . . C16 C 0.5877(6) 0.7406(11) 0.1765(8) 0.117(6) Uani 0.407(19) 1 d D U P A 1 H16A H 0.591694 0.786799 0.174006 0.175 Uiso 0.407(19) 1 d R U P A 1 H16B H 0.583134 0.737969 0.192856 0.175 Uiso 0.407(19) 1 d R U P A 1 H16C H 0.571204 0.724209 0.156806 0.175 Uiso 0.407(19) 1 d R U P A 1 C21 C 0.6093(7) 0.6797(14) 0.1477(5) 0.157(8) Uani 0.407(19) 1 d D U P A 1 H21A H 0.608572 0.723623 0.138974 0.235 Uiso 0.407(19) 1 d R U P A 1 H21B H 0.593722 0.651923 0.131564 0.235 Uiso 0.407(19) 1 d R U P A 1 H21C H 0.628072 0.658973 0.154794 0.235 Uiso 0.407(19) 1 d R U P A 1 C05T C 0.7401(2) 0.3267(7) 0.1987(3) 0.201(5) Uani 1 1 d . U . . . H05P H 0.737224 0.318622 0.216019 0.301 Uiso 1 1 d R U . . . H05Q H 0.760354 0.339212 0.207079 0.301 Uiso 1 1 d R U . . . H05R H 0.735564 0.286332 0.186159 0.301 Uiso 1 1 d R U . . . C05U C 0.8113(2) 0.1722(6) 0.3504(3) 0.188(5) Uani 1 1 d . U . . . H05S H 0.803472 0.132490 0.337337 0.282 Uiso 1 1 d R U . . . H05T H 0.810472 0.166570 0.369247 0.282 Uiso 1 1 d R U . . . H05U H 0.831432 0.178900 0.356397 0.282 Uiso 1 1 d R U . . . C18 C 0.6418(3) 0.7115(14) 0.1983(6) 0.157(7) Uani 0.407(19) 1 d D U P A 1 H18A H 0.646202 0.755516 0.193598 0.236 Uiso 0.407(19) 1 d R U P A 1 H18B H 0.657572 0.680846 0.202838 0.236 Uiso 0.407(19) 1 d R U P A 1 H18C H 0.639812 0.714356 0.216388 0.236 Uiso 0.407(19) 1 d R U P A 1 C76 C 0.4183(3) 0.2218(8) -0.0631(2) 0.197(4) Uani 1 1 d D U . . . C69 C 0.5394(6) 0.1169(13) 0.0805(3) 0.254(10) Uani 0.5 1 d D U P . . H69A H 0.535102 0.164223 0.075766 0.381 Uiso 0.5 1 d R U P . . H69B H 0.521492 0.092833 0.074136 0.381 Uiso 0.5 1 d R U P . . H69C H 0.548012 0.099563 0.069016 0.381 Uiso 0.5 1 d R U P . . C12 C 0.6983(3) 0.4918(10) 0.4023(4) 0.159(7) Uani 0.5 1 d D U P . . H12 H 0.714754 0.463424 0.405459 0.191 Uiso 0.5 1 calc R U P . . C13 C 0.6576(2) 0.7016(5) 0.4334(3) 0.147(3) Uani 1 1 d D U . . . C020 C 0.58750(15) 0.0328(3) 0.22792(18) 0.096(2) Uani 1 1 d . U . . . H020 H 0.606476 0.021795 0.244588 0.115 Uiso 1 1 calc R U . . . C021 C 0.69632(14) 0.2796(4) 0.41192(18) 0.089(2) Uani 1 1 d . U . . . C022 C 0.61650(14) 0.4914(3) 0.32000(17) 0.0813(18) Uani 1 1 d . U . . . C023 C 0.72202(14) 0.1880(4) 0.32547(18) 0.092(2) Uani 1 1 d . U . . . C7 C 0.4729(3) 0.6840(5) 0.1527(4) 0.172(4) Uani 1 1 d D U . . . C024 C 0.69100(13) 0.2875(3) 0.47822(17) 0.092(2) Uani 1 1 d . U . . . H02Q H 0.711182 0.271796 0.491964 0.110 Uiso 1 1 calc R U . . . H02R H 0.689041 0.304204 0.458749 0.110 Uiso 1 1 calc R U . . . C025 C 0.62788(14) 0.1607(3) 0.43665(17) 0.0844(19) Uani 1 1 d . U . . . C026 C 0.61839(14) 0.5073(3) 0.4098(2) 0.092(2) Uani 1 1 d . U . . . C027 C 0.62347(13) 0.1479(3) 0.21481(17) 0.0823(19) Uani 1 1 d . U . . . C028 C 0.60564(14) 0.5377(3) 0.33043(18) 0.092(2) Uani 1 1 d . U . . . C029 C 0.69812(15) 0.1410(3) 0.30602(17) 0.093(2) Uani 1 1 d . U . . . H02T H 0.705013 0.111183 0.295701 0.112 Uiso 1 1 calc R U . . . H02U H 0.681963 0.167303 0.289295 0.112 Uiso 1 1 calc R U . . . C030 C 0.74707(16) 0.1893(4) 0.32305(19) 0.107(2) Uani 1 1 d . U . . . H030 H 0.749789 0.154809 0.312029 0.129 Uiso 1 1 calc R U . . . C31 C 0.5711(2) -0.0818(4) 0.3578(2) 0.116(2) Uani 1 1 d D U . . . C031 C 0.49127(14) 0.0625(4) 0.12184(19) 0.095(2) Uani 1 1 d . U . . . C032 C 0.62318(15) 0.5075(3) 0.29704(18) 0.092(2) Uani 1 1 d . U . . . C033 C 0.47253(16) 0.1037(4) 0.0972(2) 0.104(2) Uani 1 1 d . U . . . C034 C 0.76731(16) 0.2392(5) 0.3363(2) 0.111(3) Uani 1 1 d . U . . . C035 C 0.62633(15) 0.5076(4) 0.19991(18) 0.101(2) Uani 1 1 d . U . . . C036 C 0.64568(14) 0.1017(4) 0.22362(18) 0.099(2) Uani 1 1 d . U . . . H036 H 0.649755 0.069794 0.239283 0.119 Uiso 1 1 calc R U . . . C037 C 0.62949(16) 0.6071(4) 0.3937(2) 0.111(2) Uani 1 1 d . U . . . H037 H 0.628752 0.633412 0.377693 0.133 Uiso 1 1 calc R U . . . C37 C 0.57293(19) -0.0869(4) 0.2286(2) 0.126(3) Uani 1 1 d D U . . . C038 C 0.65623(15) 0.1500(4) 0.1875(2) 0.108(2) Uani 1 1 d . U . . . H038 H 0.667470 0.150243 0.178194 0.129 Uiso 1 1 calc R U . . . C039 C 0.76334(16) 0.2900(5) 0.3498(2) 0.110(2) Uani 1 1 d . U . . . H039 H 0.776775 0.325706 0.357326 0.132 Uiso 1 1 calc R U . . . C040 C 0.66272(19) 0.1257(4) 0.4892(2) 0.124(3) Uani 1 1 d . U . . . C041 C 0.47338(17) 0.3982(5) 0.0722(2) 0.118(3) Uani 1 1 d . U . . . C042 C 0.64572(17) 0.5908(4) 0.4473(2) 0.114(2) Uani 1 1 d . U . . . H042 H 0.656007 0.606380 0.468199 0.137 Uiso 1 1 calc R U . . . C43 C 0.6058(2) 0.6929(4) 0.2859(3) 0.138(3) Uani 1 1 d D U . . . C043 C 0.69397(18) 0.4024(4) 0.5397(2) 0.108(2) Uani 1 1 d . U . . . C044 C 0.58222(17) 0.5987(4) 0.1847(2) 0.119(3) Uani 1 1 d . U . . . H044 H 0.566998 0.629396 0.179353 0.143 Uiso 1 1 calc R U . . . C45 C 0.4494(3) 0.4947(7) 0.0250(4) 0.198(5) Uani 1 1 d D U . . . C045 C 0.64422(18) 0.6314(4) 0.4245(2) 0.114(3) Uani 1 1 d . U . . . C046 C 0.43535(18) 0.1248(4) 0.0382(2) 0.131(3) Uani 1 1 d . U . . . H04G H 0.421281 0.093033 0.022571 0.157 Uiso 1 1 calc R U . . . H04H H 0.424916 0.151177 0.045805 0.157 Uiso 1 1 calc R U . . . C047 C 0.60609(18) 0.6195(4) 0.1841(2) 0.117(3) Uani 1 1 d . U . . . C48 C 0.6998(6) 0.5544(11) 0.3870(7) 0.234(12) Uani 0.5 1 d D U P . . H48A H 0.702461 0.542268 0.369861 0.351 Uiso 0.5 1 d R U P . . H48B H 0.717531 0.575108 0.403831 0.351 Uiso 0.5 1 d R U P . . H48C H 0.683601 0.585738 0.379291 0.351 Uiso 0.5 1 d R U P . . C49 C 0.6985(5) 0.4872(9) 0.4317(5) 0.166(8) Uani 0.5 1 d D U P . . H49A H 0.717791 0.499704 0.449198 0.249 Uiso 0.5 1 d R U P . . H49B H 0.693921 0.442154 0.435008 0.249 Uiso 0.5 1 d R U P . . H49C H 0.684051 0.518224 0.430438 0.249 Uiso 0.5 1 d R U P . . C050 C 0.68621(18) -0.0044(5) 0.2396(3) 0.156(4) Uani 1 1 d . U . . . H05V H 0.700804 -0.038042 0.243578 0.234 Uiso 1 1 d R U . . . H05W H 0.667165 -0.025452 0.230368 0.234 Uiso 1 1 d R U . . . H05X H 0.691314 0.017068 0.259298 0.234 Uiso 1 1 d R U . . . C83 C 0.6736(3) 0.0717(6) 0.5157(3) 0.170(4) Uani 1 1 d D U . . . C053 C 0.6755(2) -0.1275(4) 0.3547(3) 0.167(4) Uani 1 1 d . U . . . H05Y H 0.677139 -0.114334 0.374259 0.250 Uiso 1 1 d R U . . . H H 0.682139 -0.173424 0.356439 0.250 Uiso 1 1 d R U . . . HA H 0.655259 -0.124044 0.337469 0.250 Uiso 1 1 d R U . . . C20 C 0.6104(2) 0.6952(5) 0.1787(3) 0.148(3) Uani 1 1 d D U . . . C057 C 0.72430(19) -0.0827(4) 0.3721(2) 0.156(4) Uani 1 1 d . U . . . H05Z H 0.734789 -0.055010 0.365281 0.233 Uiso 1 1 d R U . . . HB H 0.731999 -0.127950 0.375901 0.233 Uiso 1 1 d R U . . . HC H 0.726789 -0.064420 0.391342 0.233 Uiso 1 1 d R U . . . C058 C 0.6783(2) 0.0135(6) 0.1866(3) 0.186(5) Uani 1 1 d . U . . . H05 H 0.679395 0.046346 0.173023 0.278 Uiso 1 1 d R U . . . HD H 0.658715 -0.005414 0.176063 0.278 Uiso 1 1 d R U . . . HE H 0.692375 -0.021934 0.191383 0.278 Uiso 1 1 d R U . . . C061 C 0.7104(2) 0.3731(6) 0.1447(3) 0.189(5) Uani 1 1 d . U . . . H06A H 0.711022 0.325876 0.140401 0.284 Uiso 1 1 d R U . . . H06B H 0.723532 0.397776 0.140431 0.284 Uiso 1 1 d R U . . . H06C H 0.690642 0.389786 0.131241 0.284 Uiso 1 1 d R U . . . C68 C 0.5602(4) 0.1103(9) 0.1141(4) 0.165(5) Uani 0.5 1 d D U P . . H68 H 0.575744 0.138869 0.115247 0.199 Uiso 0.5 1 calc R U P . . C77 C 0.5785(4) 0.0485(9) 0.1285(5) 0.182(7) Uani 0.5 1 d D U P . . H77A H 0.576551 0.021591 0.111375 0.273 Uiso 0.5 1 d R U P . . H77B H 0.570991 0.023731 0.139495 0.273 Uiso 0.5 1 d R U P . . H77C H 0.599031 0.059021 0.143185 0.273 Uiso 0.5 1 d R U P . . C64 C 0.4913(3) -0.0917(6) 0.0755(3) 0.162(3) Uani 1 1 d D U . . . C065 C 0.4621(3) 0.4375(6) 0.0225(3) 0.181(4) Uani 1 1 d D U . . . H065 H 0.462388 0.431592 0.003975 0.218 Uiso 1 1 calc R U . . . C90 C 0.43423(16) 0.2195(5) -0.02707(13) 0.149(4) Uani 1 1 d DG U . . . C91 C 0.45387(18) 0.2704(4) -0.0110(2) 0.186(5) Uani 1 1 d G U . . . H91 H 0.456826 0.303982 -0.022259 0.223 Uiso 1 1 calc R U . . . C92 C 0.46917(14) 0.2721(4) 0.0214(2) 0.142(3) Uani 1 1 d G U . . . C93 C 0.46484(14) 0.2229(4) 0.03780(13) 0.132(3) Uani 1 1 d G U . . . C94 C 0.44521(16) 0.1720(3) 0.02178(19) 0.128(3) Uani 1 1 d G U . . . C95 C 0.42990(14) 0.1703(4) -0.01066(19) 0.173(4) Uani 1 1 d G U . . . H95 H 0.416484 0.135504 -0.021609 0.208 Uiso 1 1 calc R U . . . F1 F 0.5524(3) 0.4085(8) 0.0714(4) 0.178(5) Uani 0.646(16) 1 d D U P B 1 F3 F 0.5936(2) 0.3728(11) 0.1068(3) 0.205(6) Uani 0.646(16) 1 d D U P B 1 F5 F 0.5628(4) 0.3004(8) 0.0696(4) 0.203(5) Uani 0.646(16) 1 d D U P B 1 C24 C 0.4230(6) 0.5149(11) -0.0278(4) 0.231(8) Uani 0.639(11) 1 d D U P C 1 H24A H 0.427796 0.468019 -0.022504 0.346 Uiso 0.639(11) 1 d R U P C 1 H24B H 0.422426 0.524869 -0.047124 0.346 Uiso 0.639(11) 1 d R U P C 1 H24C H 0.403956 0.524209 -0.030854 0.346 Uiso 0.639(11) 1 d R U P C 1 C75 C 0.3992(4) 0.1643(8) -0.0758(4) 0.171(5) Uani 0.715(10) 1 d D U P D 1 H75A H 0.411358 0.127507 -0.075049 0.257 Uiso 0.715(10) 1 d R U P D 1 H75B H 0.383458 0.171807 -0.097419 0.257 Uiso 0.715(10) 1 d R U P D 1 H75C H 0.391088 0.153327 -0.063059 0.257 Uiso 0.715(10) 1 d R U P D 1 C62 C 0.7014(3) 0.0882(7) 0.5439(3) 0.159(5) Uani 0.769(10) 1 d D U P E 1 H62A H 0.714618 0.102056 0.537238 0.239 Uiso 0.769(10) 1 d R U P E 1 H62B H 0.709448 0.049316 0.557508 0.239 Uiso 0.769(10) 1 d R U P E 1 H62C H 0.699118 0.124506 0.555288 0.239 Uiso 0.769(10) 1 d R U P E 1 C80 C 0.6478(3) 0.0479(8) 0.5178(3) 0.168(5) Uani 0.769(10) 1 d D U P E 1 H80A H 0.641559 0.084663 0.525672 0.252 Uiso 0.769(10) 1 d R U P E 1 H80B H 0.653099 0.009823 0.531912 0.252 Uiso 0.769(10) 1 d R U P E 1 H80C H 0.631849 0.035403 0.496922 0.252 Uiso 0.769(10) 1 d R U P E 1 C10 C 0.6895(3) 0.6959(6) 0.4587(4) 0.164(5) Uani 0.801(10) 1 d D U P F 1 H10A H 0.692297 0.679005 0.478365 0.246 Uiso 0.801(10) 1 d R U P F 1 H10B H 0.697567 0.740785 0.462045 0.246 Uiso 0.801(10) 1 d R U P F 1 H10C H 0.699447 0.666795 0.451785 0.246 Uiso 0.801(10) 1 d R U P F 1 C11 C 0.6508(4) 0.7383(6) 0.4046(3) 0.163(5) Uani 0.801(10) 1 d D U P F 1 H11A H 0.661645 0.713222 0.397439 0.245 Uiso 0.801(10) 1 d R U P F 1 H11B H 0.658525 0.783492 0.410109 0.245 Uiso 0.801(10) 1 d R U P F 1 H11C H 0.630275 0.739952 0.387909 0.245 Uiso 0.801(10) 1 d R U P F 1 C14 C 0.6424(3) 0.7414(6) 0.4454(4) 0.162(5) Uani 0.801(10) 1 d D U P F 1 H14A H 0.622557 0.748285 0.427802 0.243 Uiso 0.801(10) 1 d R U P F 1 H14B H 0.651997 0.784445 0.453112 0.243 Uiso 0.801(10) 1 d R U P F 1 H14C H 0.642097 0.717845 0.462151 0.243 Uiso 0.801(10) 1 d R U P F 1 C82 C 0.6821(4) 0.0062(7) 0.5014(3) 0.184(6) Uani 0.769(10) 1 d D U P E 1 H82A H 0.668009 0.002688 0.478884 0.276 Uiso 0.769(10) 1 d R U P E 1 H82B H 0.681579 -0.034372 0.511754 0.276 Uiso 0.769(10) 1 d R U P E 1 H82C H 0.701579 0.012238 0.505144 0.276 Uiso 0.769(10) 1 d R U P E 1 C6 C 0.4429(4) 0.6963(10) 0.1282(6) 0.173(7) Uani 0.526(10) 1 d D U P G 1 H6A H 0.447846 0.703545 0.112465 0.259 Uiso 0.526(10) 1 d R U P G 1 H6B H 0.433956 0.736455 0.130435 0.259 Uiso 0.526(10) 1 d R U P G 1 H6C H 0.429196 0.659215 0.121845 0.259 Uiso 0.526(10) 1 d R U P G 1 C86 C 0.4968(5) 0.7349(10) 0.1476(7) 0.185(7) Uani 0.526(10) 1 d . U P G 1 H86A H 0.512658 0.728386 0.169262 0.278 Uiso 0.526(10) 1 d R U P G 1 H86B H 0.489318 0.780175 0.144922 0.278 Uiso 0.526(10) 1 d R U P G 1 H86C H 0.504048 0.727755 0.133682 0.278 Uiso 0.526(10) 1 d R U P G 1 C4 C 0.4761(4) 0.6853(8) 0.1845(5) 0.149(6) Uani 0.526(10) 1 d D U P G 1 H4A H 0.478157 0.639160 0.191562 0.224 Uiso 0.526(10) 1 d R U P G 1 H4B H 0.458777 0.704760 0.182682 0.224 Uiso 0.526(10) 1 d R U P G 1 H4C H 0.493257 0.710610 0.199752 0.224 Uiso 0.526(10) 1 d R U P G 1 C27 C 0.5868(4) -0.1094(8) 0.3928(4) 0.133(5) Uani 0.490(10) 1 d D U P H 1 H27A H 0.607565 -0.112320 0.400581 0.200 Uiso 0.490(10) 1 d R U P H 1 H27B H 0.579465 -0.153470 0.393331 0.200 Uiso 0.490(10) 1 d R U P H 1 H27C H 0.583805 -0.078890 0.405891 0.200 Uiso 0.490(10) 1 d R U P H 1 C29 C 0.5404(4) -0.0783(8) 0.3490(6) 0.127(5) Uani 0.490(10) 1 d D U P H 1 H29A H 0.539359 -0.044223 0.362231 0.191 Uiso 0.490(10) 1 d R U P H 1 H29B H 0.534229 -0.121013 0.352811 0.191 Uiso 0.490(10) 1 d R U P H 1 H29C H 0.527569 -0.065993 0.326991 0.191 Uiso 0.490(10) 1 d R U P H 1 C30 C 0.5761(5) -0.1301(8) 0.3379(5) 0.125(5) Uani 0.490(10) 1 d D U P H 1 H30A H 0.566483 -0.114285 0.316244 0.187 Uiso 0.490(10) 1 d R U P H 1 H30B H 0.569053 -0.174515 0.338214 0.187 Uiso 0.490(10) 1 d R U P H 1 H30C H 0.597153 -0.131775 0.346864 0.187 Uiso 0.490(10) 1 d R U P H 1 C33 C 0.5547(4) -0.0978(8) 0.2437(5) 0.153(6) Uani 0.548(10) 1 d D U P I 1 H33A H 0.563273 -0.071195 0.262839 0.229 Uiso 0.548(10) 1 d R U P I 1 H33B H 0.554883 -0.144705 0.248899 0.229 Uiso 0.548(10) 1 d R U P I 1 H33C H 0.534633 -0.083475 0.229279 0.229 Uiso 0.548(10) 1 d R U P I 1 C34 C 0.6032(3) -0.1022(8) 0.2522(5) 0.132(5) Uani 0.548(10) 1 d D U P I 1 H34A H 0.615743 -0.083169 0.245680 0.198 Uiso 0.548(10) 1 d R U P I 1 H34B H 0.605863 -0.150349 0.254310 0.198 Uiso 0.548(10) 1 d R U P I 1 H34C H 0.608153 -0.083059 0.272290 0.198 Uiso 0.548(10) 1 d R U P I 1 C35 C 0.5588(4) -0.1362(7) 0.2009(4) 0.128(5) Uani 0.548(10) 1 d D U P I 1 H35A H 0.538417 -0.123950 0.187054 0.192 Uiso 0.548(10) 1 d R U P I 1 H35B H 0.560127 -0.180930 0.209114 0.192 Uiso 0.548(10) 1 d R U P I 1 H35C H 0.568517 -0.135330 0.189104 0.192 Uiso 0.548(10) 1 d R U P I 1 C38 C 0.6345(3) 0.7155(5) 0.2912(4) 0.150(5) Uani 0.718(10) 1 d D U P J 1 H38A H 0.633357 0.762526 0.285628 0.224 Uiso 0.718(10) 1 d R U P J 1 H38B H 0.639356 0.689176 0.278248 0.224 Uiso 0.718(10) 1 d R U P J 1 H38C H 0.649507 0.709496 0.313228 0.224 Uiso 0.718(10) 1 d R U P J 1 C40 C 0.5975(4) 0.7409(7) 0.3031(4) 0.159(5) Uani 0.718(10) 1 d D U P J 1 H40A H 0.609035 0.731711 0.325599 0.238 Uiso 0.718(10) 1 d R U P J 1 H40B H 0.576865 0.734731 0.295449 0.238 Uiso 0.718(10) 1 d R U P J 1 H40C H 0.600795 0.786721 0.299339 0.238 Uiso 0.718(10) 1 d R U P J 1 C41 C 0.5825(3) 0.6899(6) 0.2523(3) 0.143(5) Uani 0.718(10) 1 d D U P J 1 H41A H 0.579597 0.734788 0.243718 0.214 Uiso 0.718(10) 1 d R U P J 1 H41B H 0.564267 0.673098 0.249158 0.214 Uiso 0.718(10) 1 d R U P J 1 H41C H 0.589077 0.660728 0.241698 0.214 Uiso 0.718(10) 1 d R U P J 1 C50 C 0.4612(5) 0.5818(13) -0.0021(6) 0.228(7) Uani 0.639(11) 1 d D U P C 1 H50A H 0.476746 0.596576 0.018631 0.342 Uiso 0.639(11) 1 d R U P C 1 H50B H 0.453826 0.619876 -0.016349 0.342 Uiso 0.639(11) 1 d R U P C 1 H50C H 0.468786 0.548446 -0.010049 0.342 Uiso 0.639(11) 1 d R U P C 1 C52 C 0.4383(3) 0.2264(10) -0.0744(3) 0.158(5) Uani 0.715(10) 1 d D U P D 1 H52A H 0.442927 0.272772 -0.075819 0.236 Uiso 0.715(10) 1 d R U P D 1 H52B H 0.429287 0.205692 -0.095079 0.236 Uiso 0.715(10) 1 d R U P D 1 H52C H 0.456198 0.202582 -0.059749 0.236 Uiso 0.715(10) 1 d R U P D 1 C54 C 0.4230(5) 0.6090(10) 0.0108(5) 0.206(7) Uani 0.639(11) 1 d D U P C 1 H54A H 0.403056 0.592666 0.000450 0.309 Uiso 0.639(11) 1 d R U P C 1 H54B H 0.423056 0.654116 0.003620 0.309 Uiso 0.639(11) 1 d R U P C 1 H54C H 0.431586 0.609376 0.033490 0.309 Uiso 0.639(11) 1 d R U P C 1 C56 C 0.3955(4) 0.2866(10) -0.0763(4) 0.172(5) Uani 0.715(10) 1 d D U P D 1 H56A H 0.383845 0.284215 -0.066701 0.258 Uiso 0.715(10) 1 d R U P D 1 H56B H 0.382845 0.281785 -0.098941 0.258 Uiso 0.715(10) 1 d R U P D 1 H56C H 0.405425 0.329615 -0.071391 0.258 Uiso 0.715(10) 1 d R U P D 1 C58 C 0.4631(3) -0.1283(6) 0.0610(3) 0.178(5) Uani 0.837(11) 1 d D U P K 1 H58A H 0.454755 -0.117631 0.073590 0.267 Uiso 0.837(11) 1 d R U P K 1 H58B H 0.466805 -0.176111 0.062080 0.267 Uiso 0.837(11) 1 d R U P K 1 H58C H 0.449485 -0.115421 0.039280 0.267 Uiso 0.837(11) 1 d R U P K 1 C60 C 0.5014(3) -0.0838(6) 0.0523(3) 0.169(5) Uani 0.837(11) 1 d D U P K 1 H60A H 0.487959 -0.054415 0.035276 0.254 Uiso 0.837(11) 1 d R U P K 1 H60B H 0.501979 -0.126995 0.043776 0.254 Uiso 0.837(11) 1 d R U P K 1 H60C H 0.520839 -0.064145 0.063386 0.254 Uiso 0.837(11) 1 d R U P K 1 C66 C 0.5145(3) -0.1312(8) 0.1044(4) 0.169(5) Uani 0.837(11) 1 d D U P K 1 H66A H 0.532449 -0.105308 0.115258 0.254 Uiso 0.837(11) 1 d R U P K 1 H66B H 0.518130 -0.173818 0.097888 0.254 Uiso 0.837(11) 1 d R U P K 1 H66C H 0.507540 -0.138878 0.118588 0.254 Uiso 0.837(11) 1 d R U P K 1 F2 F 0.5838(6) 0.4160(13) 0.1069(6) 0.231(9) Uani 0.354(16) 1 d D U P B 2 F4 F 0.5804(6) 0.3112(14) 0.0824(7) 0.184(6) Uani 0.354(16) 1 d D U P B 2 F6 F 0.5463(5) 0.3637(19) 0.0591(5) 0.195(7) Uani 0.354(16) 1 d D U P B 2 C81 C 0.6575(12) 0.0057(16) 0.5025(11) 0.167(8) Uani 0.231(10) 1 d D U P E 2 H81A H 0.637965 0.018477 0.496955 0.250 Uiso 0.231(10) 1 d R U P E 2 H81B H 0.665655 -0.025893 0.519885 0.250 Uiso 0.231(10) 1 d R U P E 2 H81C H 0.656626 -0.014933 0.484465 0.250 Uiso 0.231(10) 1 d R U P E 2 C73 C 0.4449(8) 0.535(2) -0.0220(8) 0.225(9) Uani 0.361(11) 1 d D U P C 2 H73A H 0.464536 0.530812 -0.018021 0.337 Uiso 0.361(11) 1 d R U P C 2 H73B H 0.433096 0.562042 -0.040881 0.337 Uiso 0.361(11) 1 d R U P C 2 H73C H 0.436176 0.491352 -0.024981 0.337 Uiso 0.361(11) 1 d R U P C 2 C74 C 0.4065(4) 0.5331(19) -0.0181(8) 0.203(8) Uani 0.361(11) 1 d D U P C 2 H74A H 0.399976 0.568260 -0.009811 0.305 Uiso 0.361(11) 1 d R U P C 2 H74B H 0.402086 0.489710 -0.012761 0.305 Uiso 0.361(11) 1 d R U P C 2 H74C H 0.396366 0.537280 -0.040871 0.305 Uiso 0.361(11) 1 d R U P C 2 C15 C 0.3872(6) 0.232(3) -0.0807(10) 0.179(8) Uani 0.285(10) 1 d D U P D 2 H15A H 0.382688 0.184418 -0.083500 0.269 Uiso 0.285(10) 1 d R U P D 2 H15B H 0.378688 0.253158 -0.101220 0.269 Uiso 0.285(10) 1 d R U P D 2 H15C H 0.379128 0.252048 -0.069250 0.269 Uiso 0.285(10) 1 d R U P D 2 C9 C 0.5865(5) -0.0813(9) 0.2634(4) 0.142(6) Uani 0.452(10) 1 d D U P I 2 H9A H 0.601223 -0.046353 0.271284 0.213 Uiso 0.452(10) 1 d R U P I 2 H9B H 0.595684 -0.123823 0.272794 0.213 Uiso 0.452(10) 1 d R U P I 2 H9C H 0.572043 -0.070703 0.268744 0.213 Uiso 0.452(10) 1 d R U P I 2 C8 C 0.7084(6) 0.054(3) 0.5301(13) 0.168(9) Uani 0.231(10) 1 d D U P E 2 H8A H 0.708960 0.024029 0.515241 0.252 Uiso 0.231(10) 1 d R U P E 2 H8B H 0.715030 0.031019 0.549781 0.252 Uiso 0.231(10) 1 d R U P E 2 H8C H 0.721160 0.092279 0.533921 0.252 Uiso 0.231(10) 1 d R U P E 2 C65 C 0.4664(6) 0.7135(11) 0.1200(5) 0.193(7) Uani 0.474(10) 1 d D U P G 2 H65A H 0.487505 0.713171 0.130121 0.290 Uiso 0.474(10) 1 d R U P G 2 H65B H 0.457435 0.693341 0.099281 0.290 Uiso 0.474(10) 1 d R U P G 2 H65C H 0.459585 0.759281 0.118021 0.290 Uiso 0.474(10) 1 d R U P G 2 C19 C 0.5603(5) -0.0901(9) 0.3805(5) 0.139(5) Uani 0.510(10) 1 d D U P H 2 H19A H 0.577807 -0.088955 0.401499 0.208 Uiso 0.510(10) 1 d R U P H 2 H19B H 0.550507 -0.132775 0.377159 0.208 Uiso 0.510(10) 1 d R U P H 2 H19C H 0.547287 -0.054105 0.378309 0.208 Uiso 0.510(10) 1 d R U P H 2 C5 C 0.4468(4) 0.6839(10) 0.1532(6) 0.133(5) Uani 0.474(10) 1 d D U P G 2 H5A H 0.433461 0.656511 0.135196 0.199 Uiso 0.474(10) 1 d R U P G 2 H5B H 0.439121 0.729111 0.150156 0.199 Uiso 0.474(10) 1 d R U P G 2 H5C H 0.448841 0.665101 0.172166 0.199 Uiso 0.474(10) 1 d R U P G 2 C3 C 0.4951(4) 0.7374(9) 0.1703(5) 0.148(6) Uani 0.474(10) 1 d D U P G 2 H3A H 0.498707 0.713480 0.188872 0.222 Uiso 0.474(10) 1 d R U P G 2 H3B H 0.513528 0.743970 0.171392 0.222 Uiso 0.474(10) 1 d R U P G 2 H3C H 0.486447 0.780649 0.169252 0.222 Uiso 0.474(10) 1 d R U P G 2 C63 C 0.6722(10) 0.1233(16) 0.5363(9) 0.163(8) Uani 0.231(10) 1 d D U P E 2 H63A H 0.691715 0.134271 0.553833 0.245 Uiso 0.231(10) 1 d R U P E 2 H63B H 0.660655 0.105661 0.544443 0.245 Uiso 0.231(10) 1 d R U P E 2 H63C H 0.662925 0.163411 0.524073 0.245 Uiso 0.231(10) 1 d R U P E 2 C25 C 0.5744(4) 0.7055(15) 0.2728(9) 0.146(8) Uani 0.282(10) 1 d D U P J 2 H25A H 0.568978 0.692578 0.287761 0.220 Uiso 0.282(10) 1 d R U P J 2 H25B H 0.562428 0.681258 0.253241 0.220 Uiso 0.282(10) 1 d R U P J 2 H25C H 0.571378 0.753308 0.268841 0.220 Uiso 0.282(10) 1 d R U P J 2 C26 C 0.5925(4) -0.1319(7) 0.3590(6) 0.127(5) Uani 0.510(10) 1 d D U P H 2 H26A H 0.598681 -0.120997 0.344439 0.191 Uiso 0.510(10) 1 d R U P H 2 H26B H 0.583731 -0.176177 0.354189 0.191 Uiso 0.510(10) 1 d R U P H 2 H26C H 0.609321 -0.131137 0.380419 0.191 Uiso 0.510(10) 1 d R U P H 2 C28 C 0.5431(4) -0.0832(8) 0.3247(4) 0.142(6) Uani 0.510(10) 1 d D U P H 2 H28A H 0.533047 -0.040958 0.321337 0.213 Uiso 0.510(10) 1 d R U P H 2 H28B H 0.530557 -0.119678 0.323247 0.213 Uiso 0.510(10) 1 d R U P H 2 H28C H 0.548027 -0.088988 0.308707 0.213 Uiso 0.510(10) 1 d R U P H 2 C32 C 0.5470(5) -0.1304(10) 0.2137(7) 0.156(7) Uani 0.452(10) 1 d D U P I 2 H32A H 0.531908 -0.109656 0.215909 0.234 Uiso 0.452(10) 1 d R U P I 2 H32B H 0.551958 -0.173856 0.223959 0.234 Uiso 0.452(10) 1 d R U P I 2 H32C H 0.539858 -0.136046 0.191459 0.234 Uiso 0.452(10) 1 d R U P I 2 C36 C 0.5996(4) -0.1095(8) 0.2272(6) 0.127(6) Uani 0.452(10) 1 d D U P I 2 H36A H 0.593957 -0.117529 0.205574 0.191 Uiso 0.452(10) 1 d R U P I 2 H36B H 0.607617 -0.150249 0.239404 0.191 Uiso 0.452(10) 1 d R U P I 2 H36C H 0.614257 -0.074329 0.236214 0.191 Uiso 0.452(10) 1 d R U P I 2 C39 C 0.6157(8) 0.7405(17) 0.3134(7) 0.153(8) Uani 0.282(10) 1 d D U P J 2 H39A H 0.636808 0.744581 0.324554 0.230 Uiso 0.282(10) 1 d R U P J 2 H39B H 0.610078 0.722701 0.327544 0.230 Uiso 0.282(10) 1 d R U P J 2 H39C H 0.606778 0.784161 0.305834 0.230 Uiso 0.282(10) 1 d R U P J 2 C42 C 0.6106(10) 0.7027(15) 0.2602(8) 0.140(7) Uani 0.282(10) 1 d D U P J 2 H42A H 0.619544 0.746444 0.262987 0.209 Uiso 0.282(10) 1 d R U P J 2 H42B H 0.592754 0.700334 0.239557 0.209 Uiso 0.282(10) 1 d R U P J 2 H42C H 0.624104 0.668304 0.261927 0.209 Uiso 0.282(10) 1 d R U P J 2 C44 C 0.6762(11) 0.725(2) 0.4655(7) 0.139(8) Uani 0.199(10) 1 d D U P F 2 H44A H 0.665275 0.716566 0.475574 0.208 Uiso 0.199(10) 1 d R U P F 2 H44B H 0.680825 0.772356 0.466984 0.208 Uiso 0.199(10) 1 d R U P F 2 H44C H 0.694235 0.699247 0.476094 0.208 Uiso 0.199(10) 1 d R U P F 2 C46 C 0.6812(10) 0.697(2) 0.4260(15) 0.155(8) Uani 0.199(10) 1 d D U P F 2 H46A H 0.694591 0.661388 0.438383 0.232 Uiso 0.199(10) 1 d R U P F 2 H46B H 0.691451 0.739698 0.432333 0.232 Uiso 0.199(10) 1 d R U P F 2 H46C H 0.673681 0.689418 0.403803 0.232 Uiso 0.199(10) 1 d R U P F 2 C47 C 0.6346(9) 0.7522(19) 0.4170(15) 0.155(9) Uani 0.199(10) 1 d D U P F 2 H47A H 0.618290 0.764188 0.419122 0.233 Uiso 0.199(10) 1 d R U P F 2 H47B H 0.627320 0.732988 0.396312 0.233 Uiso 0.199(10) 1 d R U P F 2 H47C H 0.646070 0.791968 0.419532 0.233 Uiso 0.199(10) 1 d R U P F 2 C51 C 0.4226(11) 0.3030(13) -0.0663(10) 0.196(8) Uani 0.285(10) 1 d D U P D 2 H51A H 0.408926 0.319391 -0.060696 0.293 Uiso 0.285(10) 1 d R U P D 2 H51B H 0.414606 0.310671 -0.088526 0.293 Uiso 0.285(10) 1 d R U P D 2 H51C H 0.441086 0.326381 -0.053926 0.293 Uiso 0.285(10) 1 d R U P D 2 C53 C 0.4284(9) 0.1694(18) -0.0762(9) 0.165(8) Uani 0.285(10) 1 d D U P D 2 H53A H 0.449610 0.171192 -0.064468 0.247 Uiso 0.285(10) 1 d R U P D 2 H53B H 0.420740 0.177752 -0.098358 0.247 Uiso 0.285(10) 1 d R U P D 2 H53C H 0.422150 0.125432 -0.073768 0.247 Uiso 0.285(10) 1 d R U P D 2 C55 C 0.4543(9) 0.6197(15) 0.0184(9) 0.227(9) Uani 0.361(11) 1 d D U P C 2 H55A H 0.450993 0.613031 0.035487 0.341 Uiso 0.361(11) 1 d R U P C 2 H55B H 0.439053 0.648501 0.002497 0.341 Uiso 0.361(11) 1 d R U P C 2 H55C H 0.473233 0.640601 0.026457 0.341 Uiso 0.361(11) 1 d R U P C 2 C61 C 0.4795(12) -0.088(3) 0.0412(4) 0.168(9) Uani 0.163(11) 1 d D U P K 2 H61A H 0.462070 -0.084781 0.042292 0.252 Uiso 0.163(11) 1 d R U P K 2 H61B H 0.481080 -0.133321 0.035062 0.252 Uiso 0.163(11) 1 d R U P K 2 H61C H 0.478040 -0.056641 0.025612 0.252 Uiso 0.163(11) 1 d R U P K 2 C1 C 0.5218(6) -0.0679(19) 0.0835(14) 0.174(9) Uani 0.163(11) 1 d D U P K 2 H1A H 0.526784 -0.025965 0.095022 0.260 Uiso 0.163(11) 1 d R U P K 2 H1B H 0.524624 -0.063545 0.065922 0.260 Uiso 0.163(11) 1 d R U P K 2 H1C H 0.534384 -0.103245 0.097462 0.260 Uiso 0.163(11) 1 d R U P K 2 C67 C 0.5017(18) -0.138(4) 0.1041(15) 0.165(11) Uani 0.163(11) 1 d D U P K 2 H67A H 0.500982 -0.110270 0.119625 0.247 Uiso 0.163(11) 1 d R U P K 2 H67B H 0.520082 -0.162280 0.114125 0.247 Uiso 0.163(11) 1 d R U P K 2 H67C H 0.485552 -0.169720 0.095255 0.247 Uiso 0.163(11) 1 d R U P K 2 N04Z N 0.7528(2) 0.4152(5) 0.2748(3) 0.210(5) Uani 1 1 d . . . . . C04I C 0.71089(15) 0.3405(4) 0.2695(2) 0.122(3) Uani 1 1 d . U . . . H04I H 0.706065 0.307154 0.253374 0.184 Uiso 1 1 d R U . . . H04J H 0.693885 0.368304 0.263314 0.184 Uiso 1 1 d R U . . . H04K H 0.716745 0.318144 0.289284 0.184 Uiso 1 1 d R U . . . C04X C 0.7341(2) 0.3817(5) 0.2726(2) 0.138(3) Uani 1 1 d . U . . . N58 N 0.6631(4) -0.0482(9) 0.4173(5) 0.315(8) Uani 1 1 d . U . . . C57 C 0.6738(5) 0.0050(12) 0.4209(5) 0.264(8) Uani 1 1 d . U . . . C59 C 0.6857(2) 0.0722(6) 0.4256(3) 0.199(5) Uani 1 1 d . U . . . H59A H 0.683215 0.087626 0.405966 0.298 Uiso 1 1 d R U . . . H59B H 0.706435 0.071406 0.441836 0.298 Uiso 1 1 d R U . . . H59C H 0.675605 0.102306 0.431966 0.298 Uiso 1 1 d R U . . . C17 C 0.6328(5) 0.7266(9) 0.2110(5) 0.169(7) Uani 0.593(19) 1 d D U P A 2 H17A H 0.629506 0.773624 0.205172 0.253 Uiso 0.593(19) 1 d R U P A 2 H17B H 0.653526 0.719294 0.226122 0.253 Uiso 0.593(19) 1 d R U P A 2 H17C H 0.621716 0.714074 0.220432 0.253 Uiso 0.593(19) 1 d R U P A 2 C23 C 0.6240(4) 0.6995(8) 0.1601(5) 0.131(5) Uani 0.593(19) 1 d D U P A 2 H23A H 0.621984 0.743810 0.151154 0.196 Uiso 0.593(19) 1 d R U P A 2 H23B H 0.618814 0.665950 0.143894 0.196 Uiso 0.593(19) 1 d R U P A 2 H23C H 0.644184 0.692780 0.177164 0.196 Uiso 0.593(19) 1 d R U P A 2 C22 C 0.5801(3) 0.7249(10) 0.1557(6) 0.134(6) Uani 0.593(19) 1 d D U P A 2 H22A H 0.566317 0.722581 0.162576 0.201 Uiso 0.593(19) 1 d R U P A 2 H22B H 0.573847 0.694941 0.137966 0.201 Uiso 0.593(19) 1 d R U P A 2 H22C H 0.580827 0.770441 0.149336 0.201 Uiso 0.593(19) 1 d R U P A 2 C84 C 0.7089(2) 0.3454(6) 0.5893(3) 0.169(4) Uani 1 1 d . U . . . H84A H 0.688627 0.334477 0.581626 0.254 Uiso 1 1 d R U . . . H84B H 0.717597 0.309667 0.583776 0.254 Uiso 1 1 d R U . . . H84C H 0.719617 0.350627 0.612006 0.254 Uiso 1 1 d R U . . . C72 C 0.7034(2) 0.4655(6) 0.5870(3) 0.178(4) Uani 1 1 d . U . . . H72A H 0.708740 0.505399 0.580123 0.268 Uiso 1 1 d R U . . . H72B H 0.682620 0.466939 0.579353 0.268 Uiso 1 1 d R U . . . H72C H 0.714590 0.463499 0.609833 0.268 Uiso 1 1 d R U . . . C70 C 0.74526(19) 0.4153(6) 0.5878(3) 0.180(4) Uani 1 1 d . U . . . H70A H 0.751424 0.377039 0.580676 0.270 Uiso 1 1 d R U . . . H70B H 0.747884 0.456009 0.578956 0.270 Uiso 1 1 d R U . . . H70C H 0.756984 0.417619 0.610616 0.270 Uiso 1 1 d R U . . . C85 C 0.7619(2) 0.5579(5) 0.3298(3) 0.163(4) Uani 1 1 d . U . . . H85A H 0.767170 0.547289 0.351149 0.245 Uiso 1 1 calc R U . . . H85B H 0.771307 0.599367 0.329891 0.245 Uiso 1 1 calc R U . . . H85C H 0.768255 0.521942 0.321750 0.245 Uiso 1 1 calc R U . . . C78 C 0.7181(2) 0.5733(5) 0.2763(3) 0.160(4) Uani 1 1 d . U . . . H78A H 0.720753 0.531897 0.267957 0.240 Uiso 1 1 calc R U . . . H78B H 0.728381 0.609302 0.273148 0.240 Uiso 1 1 calc R U . . . H78C H 0.697373 0.583912 0.265446 0.240 Uiso 1 1 calc R U . . . C79 C 0.7213(3) 0.6283(6) 0.3208(3) 0.205(5) Uani 1 1 d . U . . . H79A H 0.700253 0.634349 0.308503 0.307 Uiso 1 1 calc R U . . . H79B H 0.730735 0.667289 0.318378 0.307 Uiso 1 1 calc R U . . . H79C H 0.727857 0.623025 0.342913 0.307 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti01 0.0449(6) 0.0751(7) 0.0832(9) 0.0024(6) 0.0264(6) -0.0051(5) Ti02 0.0596(7) 0.0701(6) 0.0928(10) 0.0135(6) 0.0420(7) -0.0003(5) Ti03 0.0497(6) 0.0851(7) 0.0926(10) 0.0228(6) 0.0388(6) 0.0105(5) Ti04 0.0540(7) 0.1016(8) 0.1016(10) 0.0412(7) 0.0454(7) 0.0149(6) Ti05 0.0566(6) 0.0726(7) 0.1013(10) 0.0180(6) 0.0397(7) -0.0005(5) Ti06 0.0599(7) 0.1366(11) 0.0781(10) 0.0289(7) 0.0389(7) 0.0360(7) Ti07 0.0546(7) 0.1155(9) 0.0951(10) 0.0382(8) 0.0389(7) 0.0239(6) Ti08 0.0642(8) 0.1170(10) 0.1128(12) 0.0469(8) 0.0427(8) 0.0338(7) F011 0.066(2) 0.157(4) 0.128(4) 0.043(3) 0.040(3) 0.027(2) F015 0.065(3) 0.169(4) 0.154(5) 0.024(4) 0.017(3) -0.017(3) F016 0.081(3) 0.234(6) 0.172(5) 0.078(4) 0.079(3) 0.056(3) O00A 0.052(2) 0.088(3) 0.075(3) 0.007(2) 0.025(2) 0.011(2) O00B 0.045(2) 0.069(2) 0.075(3) 0.0119(19) 0.027(2) 0.0005(16) O00C 0.049(2) 0.100(3) 0.070(3) 0.018(2) 0.028(2) 0.020(2) O00D 0.047(2) 0.080(2) 0.098(4) 0.030(2) 0.040(3) 0.0080(18) O00E 0.055(2) 0.084(3) 0.081(3) 0.022(2) 0.042(2) 0.0111(18) O00F 0.052(2) 0.075(2) 0.101(3) 0.002(2) 0.033(2) 0.0040(19) O00G 0.051(2) 0.077(2) 0.083(3) 0.021(2) 0.038(2) 0.0049(17) O00H 0.049(2) 0.078(2) 0.080(3) 0.011(2) 0.035(2) -0.0012(18) O00I 0.064(2) 0.082(2) 0.079(3) 0.003(2) 0.038(2) -0.0053(19) O00J 0.055(2) 0.108(3) 0.088(4) 0.034(3) 0.041(3) 0.010(2) O00K 0.059(2) 0.087(3) 0.106(4) 0.026(2) 0.049(2) 0.0011(19) O00L 0.055(2) 0.081(3) 0.083(3) 0.021(2) 0.035(2) 0.0143(19) O00M 0.045(2) 0.083(3) 0.083(4) 0.000(2) 0.018(2) -0.0083(18) O00N 0.051(2) 0.106(3) 0.098(4) 0.028(3) 0.041(3) 0.010(2) O00O 0.051(2) 0.100(3) 0.111(4) 0.008(3) 0.041(3) -0.005(2) O00P 0.066(2) 0.066(2) 0.111(4) 0.025(2) 0.045(2) 0.0043(19) O00Q 0.059(2) 0.077(3) 0.100(3) 0.022(2) 0.040(2) 0.0197(19) O00R 0.074(3) 0.072(2) 0.103(4) 0.010(2) 0.049(3) -0.006(2) O00S 0.074(3) 0.140(4) 0.074(3) 0.021(3) 0.040(3) 0.038(3) O00T 0.045(2) 0.105(3) 0.095(3) 0.025(2) 0.038(2) 0.0117(19) O00U 0.052(2) 0.120(3) 0.074(3) 0.036(2) 0.035(2) 0.022(2) O00V 0.052(2) 0.099(3) 0.106(4) 0.041(2) 0.046(2) 0.021(2) O00W 0.056(2) 0.100(3) 0.090(3) 0.023(2) 0.035(2) 0.017(2) O00X 0.060(2) 0.119(3) 0.081(3) 0.001(3) 0.032(2) 0.023(2) O00Y 0.068(3) 0.085(3) 0.129(4) 0.052(3) 0.056(3) 0.012(2) O00Z 0.054(2) 0.105(3) 0.095(3) 0.033(2) 0.043(2) 0.023(2) O1 0.110(4) 0.127(4) 0.140(5) -0.001(3) 0.072(4) 0.031(3) O01A 0.083(3) 0.184(5) 0.130(5) 0.053(4) 0.068(4) 0.027(3) O01E 0.087(3) 0.217(6) 0.053(3) 0.020(3) 0.037(3) 0.058(3) O01M 0.084(4) 0.241(7) 0.137(5) 0.098(5) 0.064(4) 0.056(4) O2 0.075(3) 0.092(3) 0.132(4) -0.001(3) 0.048(3) -0.018(2) O009 0.050(2) 0.077(2) 0.070(3) 0.002(2) 0.027(2) 0.0042(18) O010 0.059(3) 0.130(3) 0.119(4) 0.049(3) 0.057(3) 0.016(2) O012 0.072(3) 0.153(4) 0.109(4) 0.075(3) 0.051(3) 0.050(3) O014 0.061(3) 0.106(3) 0.145(5) 0.036(3) 0.051(3) 0.013(2) O018 0.071(3) 0.106(4) 0.179(6) 0.050(3) 0.060(3) 0.036(3) C71 0.216(8) 0.216(7) 0.206(8) 0.036(6) 0.113(6) 0.012(6) C01B 0.057(4) 0.081(4) 0.072(5) 0.006(3) 0.033(4) 0.006(3) C01C 0.054(4) 0.080(4) 0.107(6) 0.022(4) 0.044(4) 0.007(3) C01F 0.066(4) 0.067(4) 0.104(5) 0.015(4) 0.048(4) 0.004(3) C01G 0.058(4) 0.089(4) 0.079(5) 0.007(3) 0.033(4) 0.012(3) C01H 0.068(4) 0.085(4) 0.089(5) 0.025(3) 0.045(3) 0.025(3) C01I 0.050(4) 0.071(3) 0.101(6) 0.015(4) 0.041(4) 0.012(3) C01J 0.059(3) 0.074(4) 0.091(5) 0.019(3) 0.034(3) 0.015(3) C01K 0.066(4) 0.069(4) 0.081(5) 0.007(3) 0.034(3) 0.013(3) C01L 0.052(4) 0.109(5) 0.086(5) 0.011(4) 0.031(3) -0.002(3) C01N 0.064(3) 0.058(3) 0.102(5) 0.010(3) 0.039(4) -0.004(3) C01O 0.052(3) 0.094(4) 0.086(5) -0.006(4) 0.020(4) -0.008(3) C01P 0.068(4) 0.070(4) 0.080(4) 0.007(3) 0.037(3) 0.012(3) C01Q 0.069(4) 0.091(4) 0.099(5) 0.018(4) 0.043(4) 0.022(3) C01R 0.062(4) 0.078(4) 0.091(5) 0.007(4) 0.042(4) -0.001(3) C01S 0.061(4) 0.108(5) 0.089(6) 0.001(4) 0.028(4) -0.009(4) C01T 0.079(4) 0.080(4) 0.085(5) 0.005(3) 0.045(4) -0.016(3) C01U 0.081(4) 0.088(4) 0.106(5) 0.015(4) 0.058(4) 0.016(3) C01V 0.065(4) 0.071(3) 0.091(5) 0.010(3) 0.040(3) 0.008(3) C01W 0.071(4) 0.096(4) 0.101(5) 0.009(4) 0.044(4) 0.018(4) C01X 0.071(4) 0.073(4) 0.085(5) 0.004(3) 0.033(3) 0.014(3) C01Y 0.065(4) 0.085(4) 0.099(5) 0.024(4) 0.040(4) 0.012(3) C01Z 0.073(4) 0.068(4) 0.096(5) 0.007(4) 0.034(4) -0.003(3) C02A 0.083(4) 0.100(5) 0.106(5) 0.012(4) 0.046(4) 0.035(4) C02B 0.058(4) 0.124(5) 0.098(5) 0.020(4) 0.040(4) 0.020(3) C02C 0.071(4) 0.062(3) 0.090(5) 0.009(3) 0.040(4) 0.005(3) C02D 0.088(4) 0.082(4) 0.116(6) 0.011(4) 0.058(4) -0.003(3) C02E 0.080(4) 0.067(3) 0.101(5) 0.005(4) 0.039(4) 0.006(3) C02G 0.073(4) 0.119(5) 0.119(6) 0.006(4) 0.055(4) 0.011(4) C02H 0.101(5) 0.076(4) 0.107(5) 0.004(4) 0.057(4) -0.005(3) C02I 0.072(4) 0.085(4) 0.108(6) -0.013(4) 0.034(4) -0.004(3) C02J 0.067(4) 0.077(3) 0.082(5) 0.001(3) 0.037(3) 0.003(3) C02K 0.096(5) 0.077(4) 0.111(6) 0.005(4) 0.041(4) 0.003(4) C02L 0.079(4) 0.100(4) 0.096(5) -0.012(4) 0.035(4) -0.002(4) C02M 0.067(4) 0.082(4) 0.082(5) 0.030(3) 0.036(3) 0.020(3) C02N 0.090(5) 0.107(5) 0.129(6) 0.012(4) 0.066(4) -0.023(4) C02O 0.080(4) 0.136(5) 0.104(6) 0.017(5) 0.052(4) 0.018(4) C02P 0.075(4) 0.133(5) 0.109(6) 0.014(5) 0.049(4) -0.013(4) C02Q 0.068(4) 0.126(5) 0.097(5) 0.017(4) 0.045(4) 0.022(4) C02R 0.069(4) 0.119(5) 0.100(5) 0.031(4) 0.050(4) 0.006(4) C02S 0.086(4) 0.080(4) 0.114(6) 0.002(4) 0.055(4) 0.003(3) C02T 0.071(4) 0.096(4) 0.120(6) 0.014(4) 0.055(4) -0.008(3) C02U 0.096(5) 0.071(4) 0.118(6) 0.027(4) 0.037(4) 0.019(4) C02V 0.074(4) 0.097(4) 0.098(6) -0.016(4) 0.039(4) -0.005(4) C02W 0.103(5) 0.086(4) 0.110(5) 0.030(4) 0.060(4) -0.009(4) C02X 0.094(5) 0.081(4) 0.162(7) 0.043(5) 0.076(5) 0.015(4) C02Y 0.079(4) 0.090(4) 0.133(6) 0.045(4) 0.058(4) 0.018(4) C02Z 0.080(4) 0.096(4) 0.158(6) 0.039(4) 0.073(4) 0.002(3) C03A 0.073(4) 0.119(5) 0.107(6) 0.028(4) 0.034(4) -0.016(4) C03B 0.067(4) 0.094(4) 0.119(6) 0.028(4) 0.048(4) 0.004(3) C03C 0.117(6) 0.139(6) 0.160(7) 0.007(5) 0.089(5) -0.039(5) C03D 0.069(4) 0.141(6) 0.118(6) 0.009(5) 0.051(4) -0.024(4) C03E 0.092(5) 0.112(5) 0.124(6) 0.013(4) 0.061(4) -0.020(4) C03F 0.076(5) 0.109(5) 0.121(6) 0.021(5) 0.048(5) 0.000(4) C03G 0.118(5) 0.099(5) 0.136(6) 0.018(5) 0.075(5) -0.010(4) C03H 0.095(5) 0.095(4) 0.131(6) 0.035(4) 0.058(4) -0.001(4) C03I 0.072(4) 0.114(5) 0.098(6) 0.005(4) 0.026(4) 0.008(4) C03J 0.085(5) 0.127(5) 0.119(6) 0.033(5) 0.061(4) -0.002(4) C03K 0.094(5) 0.160(6) 0.128(6) 0.017(5) 0.074(5) 0.000(5) C03L 0.137(6) 0.081(4) 0.139(7) 0.029(4) 0.074(5) 0.009(4) C03M 0.093(5) 0.089(4) 0.142(6) 0.015(4) 0.068(5) 0.020(4) C03N 0.071(4) 0.113(5) 0.127(6) 0.009(5) 0.044(4) 0.022(4) C03P 0.110(5) 0.114(5) 0.137(6) 0.016(4) 0.080(5) -0.023(4) C03Q 0.087(5) 0.118(5) 0.124(6) 0.000(4) 0.065(4) -0.019(4) C03R 0.109(5) 0.079(4) 0.110(6) 0.011(4) 0.056(4) 0.009(4) C03S 0.090(5) 0.169(7) 0.132(7) 0.011(5) 0.070(5) -0.008(5) C03T 0.083(4) 0.109(5) 0.114(6) 0.027(4) 0.042(4) -0.021(4) C03U 0.086(5) 0.144(6) 0.136(6) 0.019(5) 0.071(5) -0.009(4) C03V 0.103(5) 0.119(5) 0.117(6) -0.024(5) 0.048(5) 0.027(4) C03W 0.101(5) 0.119(5) 0.105(6) -0.021(5) 0.047(5) -0.003(4) C03X 0.100(5) 0.154(6) 0.122(7) -0.017(5) 0.058(5) 0.035(5) C03Y 0.079(4) 0.132(5) 0.123(6) 0.036(5) 0.061(4) 0.003(4) C03Z 0.085(5) 0.092(4) 0.155(7) 0.050(4) 0.068(5) 0.016(4) C04A 0.072(4) 0.114(5) 0.141(7) 0.054(5) 0.057(5) 0.033(4) C04E 0.100(5) 0.119(5) 0.141(6) 0.044(5) 0.066(5) -0.015(4) C101 0.131(6) 0.128(6) 0.188(8) 0.016(6) 0.094(6) -0.043(5) C2 0.130(6) 0.152(6) 0.137(7) -0.015(6) 0.073(5) 0.045(5) C04K 0.084(5) 0.171(7) 0.146(7) 0.008(6) 0.076(5) 0.003(5) C04L 0.126(6) 0.184(7) 0.135(7) 0.051(6) 0.090(6) 0.023(6) C04N 0.094(5) 0.096(5) 0.179(7) 0.033(5) 0.057(5) 0.014(4) C04O 0.095(5) 0.152(6) 0.139(7) 0.010(6) 0.060(5) 0.047(5) C04P 0.086(5) 0.122(5) 0.122(6) 0.061(5) 0.054(5) 0.035(4) C04R 0.109(6) 0.192(7) 0.148(7) 0.063(6) 0.076(6) 0.046(5) C04T 0.103(5) 0.090(5) 0.189(8) 0.020(5) 0.058(5) 0.003(4) C89 0.137(7) 0.149(6) 0.139(7) -0.011(6) 0.070(6) 0.013(5) C04V 0.127(6) 0.156(6) 0.113(6) -0.034(5) 0.060(5) 0.034(5) C04W 0.078(5) 0.197(8) 0.161(8) 0.000(7) 0.063(6) 0.033(5) C04Y 0.121(6) 0.186(7) 0.176(8) 0.013(6) 0.099(6) -0.003(6) C05A 0.149(7) 0.223(8) 0.149(7) 0.048(6) 0.104(6) 0.033(6) C05C 0.134(7) 0.234(11) 0.239(12) -0.009(9) 0.125(8) -0.057(7) C05E 0.136(6) 0.181(7) 0.167(8) 0.056(6) 0.085(6) 0.031(5) C05F 0.179(9) 0.117(6) 0.177(10) 0.006(6) 0.094(8) 0.022(6) C05G 0.099(5) 0.088(5) 0.200(8) 0.015(5) 0.055(5) 0.021(4) C05I 0.129(7) 0.243(10) 0.162(10) -0.009(8) 0.100(7) 0.000(7) C05J 0.175(9) 0.205(9) 0.171(9) 0.055(7) 0.091(8) -0.007(7) C05L 0.103(6) 0.268(12) 0.222(11) -0.020(9) 0.115(7) -0.026(7) C16 0.131(10) 0.095(10) 0.147(12) 0.024(10) 0.088(9) 0.003(8) C21 0.133(12) 0.121(11) 0.186(12) 0.046(10) 0.063(10) 0.003(10) C05T 0.108(7) 0.267(12) 0.269(13) 0.061(10) 0.128(8) 0.048(7) C05U 0.103(6) 0.256(11) 0.233(11) 0.069(9) 0.108(7) 0.042(7) C18 0.147(10) 0.127(10) 0.200(11) 0.042(10) 0.094(9) -0.025(9) C76 0.191(7) 0.236(7) 0.161(6) 0.007(6) 0.093(5) 0.033(6) C69 0.218(14) 0.213(14) 0.271(15) 0.006(13) 0.089(12) -0.015(12) C12 0.175(11) 0.147(11) 0.173(11) 0.007(8) 0.104(9) -0.013(8) C13 0.152(6) 0.108(5) 0.147(6) -0.018(5) 0.056(5) -0.018(5) C020 0.078(4) 0.079(4) 0.109(5) 0.012(4) 0.035(4) 0.020(3) C021 0.052(4) 0.095(4) 0.109(6) 0.011(4) 0.034(4) -0.003(3) C022 0.081(4) 0.064(4) 0.096(5) 0.016(3) 0.044(4) 0.002(3) C023 0.058(4) 0.116(5) 0.102(5) 0.015(4) 0.043(4) 0.013(4) C7 0.147(6) 0.117(5) 0.206(7) 0.016(5) 0.062(5) 0.010(5) C024 0.057(4) 0.100(4) 0.105(5) 0.008(4) 0.033(4) -0.003(3) C025 0.072(4) 0.082(4) 0.098(5) 0.018(4) 0.044(4) 0.000(3) C026 0.059(4) 0.083(4) 0.111(6) -0.015(4) 0.031(4) -0.005(3) C027 0.061(4) 0.089(4) 0.098(5) 0.018(4) 0.043(4) 0.020(3) C028 0.082(4) 0.068(4) 0.101(5) 0.017(4) 0.033(4) 0.009(3) C029 0.079(4) 0.110(4) 0.096(5) 0.015(4) 0.050(4) 0.016(4) C030 0.080(4) 0.144(6) 0.109(6) 0.017(5) 0.057(4) 0.024(4) C31 0.133(5) 0.088(4) 0.145(6) 0.002(4) 0.087(4) -0.017(4) C031 0.068(4) 0.103(4) 0.100(6) 0.005(4) 0.035(4) 0.024(3) C032 0.095(4) 0.071(4) 0.106(5) 0.022(4) 0.051(4) -0.002(3) C033 0.087(5) 0.116(5) 0.109(6) -0.021(5) 0.052(4) 0.014(4) C034 0.070(4) 0.147(6) 0.125(6) 0.003(5) 0.057(4) 0.000(4) C035 0.075(4) 0.119(5) 0.117(6) 0.034(4) 0.057(4) 0.000(4) C036 0.069(4) 0.113(5) 0.107(5) 0.020(4) 0.042(4) 0.025(4) C037 0.094(5) 0.095(5) 0.120(6) 0.001(4) 0.041(4) -0.001(4) C37 0.123(5) 0.082(4) 0.151(6) 0.024(4) 0.057(4) 0.006(4) C038 0.075(4) 0.135(5) 0.121(6) 0.009(5) 0.057(4) 0.022(4) C039 0.078(5) 0.137(6) 0.117(6) 0.014(5) 0.053(4) 0.003(4) C040 0.108(5) 0.129(5) 0.108(6) 0.045(5) 0.039(5) -0.002(5) C041 0.092(5) 0.161(6) 0.111(6) 0.053(5) 0.060(5) 0.022(5) C042 0.104(5) 0.097(5) 0.114(6) -0.014(5) 0.039(4) -0.011(4) C43 0.160(6) 0.094(4) 0.152(6) 0.027(5) 0.077(5) 0.010(4) C043 0.098(5) 0.124(5) 0.087(6) 0.002(5) 0.038(4) 0.015(4) C044 0.105(5) 0.108(5) 0.148(6) 0.051(5) 0.070(5) 0.000(4) C45 0.198(9) 0.220(9) 0.187(9) 0.069(7) 0.109(7) 0.042(7) C045 0.097(5) 0.089(4) 0.125(7) 0.004(5) 0.037(5) -0.006(4) C046 0.108(5) 0.155(6) 0.108(6) -0.013(5) 0.043(5) 0.043(5) C047 0.092(5) 0.113(5) 0.144(6) 0.041(5) 0.060(5) -0.014(4) C48 0.241(19) 0.231(19) 0.25(2) -0.009(15) 0.141(16) 0.000(15) C49 0.177(15) 0.132(12) 0.201(17) -0.012(12) 0.109(13) 0.009(11) C050 0.101(6) 0.154(7) 0.192(10) 0.016(7) 0.064(6) 0.058(5) C83 0.164(6) 0.164(6) 0.152(6) 0.050(5) 0.064(5) -0.022(5) C053 0.153(8) 0.092(5) 0.265(12) 0.040(6) 0.118(8) 0.051(5) C20 0.144(6) 0.120(5) 0.167(7) 0.046(5) 0.073(5) -0.012(4) C057 0.116(7) 0.116(6) 0.174(9) 0.036(6) 0.036(6) 0.051(5) C058 0.157(8) 0.203(9) 0.178(10) 0.003(8) 0.077(8) 0.088(7) C061 0.168(9) 0.259(11) 0.194(11) -0.025(9) 0.133(9) -0.060(8) C68 0.166(7) 0.156(7) 0.160(7) -0.010(6) 0.077(6) 0.000(6) C77 0.156(11) 0.217(13) 0.188(12) -0.078(10) 0.102(9) 0.050(10) C64 0.161(6) 0.159(6) 0.155(6) -0.036(5) 0.076(5) 0.030(5) C065 0.201(8) 0.212(8) 0.164(8) 0.081(7) 0.119(7) 0.036(7) C90 0.155(7) 0.201(8) 0.110(7) 0.011(6) 0.084(6) 0.047(6) C91 0.165(8) 0.260(9) 0.182(9) 0.007(7) 0.125(7) 0.025(7) C92 0.127(6) 0.213(8) 0.110(6) 0.026(6) 0.080(6) 0.054(6) C93 0.109(6) 0.172(7) 0.149(8) 0.005(6) 0.092(6) 0.044(5) C94 0.130(6) 0.188(7) 0.064(5) 0.007(5) 0.048(5) 0.062(5) C95 0.138(7) 0.211(8) 0.188(9) -0.008(7) 0.098(6) 0.047(6) F1 0.127(7) 0.246(11) 0.182(10) 0.120(9) 0.097(7) 0.043(8) F3 0.100(6) 0.355(15) 0.191(9) 0.124(10) 0.098(7) 0.022(8) F5 0.150(10) 0.300(12) 0.188(11) 0.072(9) 0.110(9) 0.036(10) C24 0.215(12) 0.212(11) 0.206(11) 0.062(9) 0.072(9) -0.007(10) C75 0.184(9) 0.222(10) 0.127(8) -0.003(8) 0.096(7) 0.051(8) C62 0.147(8) 0.160(9) 0.129(9) 0.065(7) 0.044(7) -0.005(7) C80 0.155(8) 0.180(9) 0.152(9) 0.076(7) 0.070(7) -0.027(7) C10 0.154(8) 0.125(7) 0.164(9) -0.027(7) 0.052(7) -0.048(7) C11 0.189(9) 0.100(6) 0.166(9) -0.009(6) 0.070(7) -0.042(6) C14 0.183(9) 0.110(7) 0.150(9) -0.042(7) 0.059(7) -0.022(7) C82 0.175(9) 0.153(8) 0.163(9) 0.057(7) 0.048(7) 0.004(8) C6 0.130(9) 0.140(9) 0.219(11) -0.003(10) 0.073(9) 0.027(8) C86 0.171(10) 0.125(9) 0.209(11) 0.008(10) 0.067(9) 0.003(8) C4 0.124(8) 0.108(8) 0.195(11) -0.004(9) 0.070(8) 0.025(7) C27 0.145(9) 0.085(8) 0.157(10) 0.018(7) 0.072(8) -0.025(7) C29 0.124(8) 0.102(8) 0.165(10) 0.008(8) 0.082(8) -0.041(7) C30 0.144(9) 0.074(7) 0.153(10) -0.002(8) 0.077(8) -0.025(7) C33 0.166(10) 0.094(8) 0.155(10) 0.041(8) 0.056(8) 0.005(8) C34 0.128(8) 0.091(7) 0.140(10) 0.053(8) 0.046(8) 0.023(7) C35 0.135(9) 0.077(7) 0.151(10) 0.021(7) 0.062(7) 0.014(7) C38 0.171(9) 0.087(6) 0.170(9) 0.030(6) 0.076(7) -0.025(6) C40 0.183(10) 0.101(7) 0.172(9) 0.029(7) 0.081(8) 0.013(8) C41 0.179(9) 0.087(6) 0.144(9) 0.039(6) 0.073(7) 0.009(6) C50 0.242(11) 0.211(11) 0.206(11) 0.056(9) 0.103(9) -0.001(10) C52 0.162(9) 0.230(10) 0.117(8) 0.018(8) 0.099(7) 0.052(8) C54 0.226(11) 0.189(10) 0.184(10) 0.064(9) 0.095(9) 0.022(9) C56 0.162(9) 0.223(10) 0.153(9) 0.005(8) 0.099(7) 0.041(8) C58 0.174(9) 0.155(8) 0.180(10) -0.034(7) 0.076(8) 0.026(7) C60 0.168(9) 0.179(8) 0.158(9) -0.046(7) 0.085(7) 0.049(7) C66 0.162(9) 0.146(8) 0.181(9) -0.001(7) 0.078(7) 0.044(8) F2 0.163(13) 0.335(17) 0.184(12) 0.135(14) 0.083(11) 0.042(13) F4 0.137(11) 0.309(13) 0.172(12) 0.060(11) 0.127(10) 0.048(11) F6 0.155(10) 0.269(13) 0.186(11) 0.063(10) 0.107(8) 0.024(10) C81 0.164(11) 0.156(11) 0.154(11) 0.050(10) 0.067(9) -0.010(10) C73 0.231(12) 0.219(12) 0.205(12) 0.057(11) 0.102(10) -0.013(11) C74 0.220(12) 0.197(11) 0.173(11) 0.066(10) 0.090(9) 0.012(11) C15 0.168(11) 0.214(12) 0.156(11) 0.010(11) 0.086(9) 0.033(11) C9 0.152(10) 0.088(8) 0.149(10) 0.044(8) 0.054(8) 0.002(8) C8 0.167(11) 0.159(11) 0.147(11) 0.043(10) 0.062(9) 0.005(10) C65 0.183(10) 0.147(10) 0.212(10) 0.009(9) 0.079(9) 0.012(9) C19 0.141(9) 0.108(8) 0.168(10) 0.004(8) 0.082(8) -0.033(8) C5 0.116(8) 0.122(9) 0.179(11) 0.006(9) 0.091(8) 0.014(7) C3 0.125(9) 0.087(8) 0.204(11) 0.000(9) 0.068(8) 0.009(7) C63 0.154(11) 0.169(11) 0.147(11) 0.062(10) 0.066(9) -0.013(10) C25 0.171(11) 0.107(10) 0.151(11) 0.040(10) 0.078(9) 0.006(10) C26 0.142(9) 0.064(7) 0.156(10) 0.001(8) 0.065(8) -0.005(7) C28 0.144(9) 0.100(8) 0.172(10) 0.009(8) 0.076(8) -0.046(7) C32 0.156(10) 0.087(8) 0.164(11) 0.028(9) 0.043(8) -0.011(8) C36 0.127(9) 0.069(7) 0.153(10) 0.019(9) 0.051(8) 0.023(7) C39 0.163(12) 0.105(10) 0.169(11) 0.021(9) 0.073(9) 0.000(10) C42 0.166(11) 0.101(10) 0.148(11) 0.029(10) 0.080(9) 0.002(10) C44 0.152(11) 0.119(11) 0.137(11) -0.034(10) 0.071(9) -0.021(10) C46 0.163(11) 0.111(11) 0.158(11) -0.013(10) 0.063(9) -0.042(10) C47 0.171(11) 0.110(11) 0.152(12) -0.014(11) 0.064(10) -0.025(10) C51 0.187(11) 0.231(12) 0.163(11) 0.003(10) 0.089(9) 0.028(11) C53 0.170(11) 0.210(12) 0.133(10) 0.010(10) 0.093(9) 0.027(10) C55 0.237(12) 0.219(12) 0.208(12) 0.054(10) 0.106(10) 0.011(11) C61 0.171(12) 0.163(11) 0.164(12) -0.034(11) 0.085(10) 0.027(11) C1 0.172(12) 0.165(11) 0.168(12) -0.021(11) 0.079(10) 0.026(11) C67 0.163(14) 0.148(13) 0.171(13) -0.015(12) 0.080(11) 0.021(12) N04Z 0.163(8) 0.237(10) 0.280(13) -0.021(9) 0.151(9) -0.088(7) C04I 0.080(5) 0.145(6) 0.154(8) 0.030(5) 0.070(5) -0.009(4) C04X 0.117(6) 0.156(6) 0.156(7) 0.003(5) 0.083(5) -0.018(5) N58 0.297(15) 0.278(14) 0.341(16) 0.051(12) 0.149(12) -0.002(12) C57 0.256(11) 0.254(12) 0.277(12) 0.008(9) 0.139(9) -0.001(9) C59 0.155(9) 0.140(8) 0.289(13) 0.036(8) 0.110(9) 0.002(7) C17 0.170(11) 0.119(9) 0.198(12) 0.025(9) 0.083(9) -0.031(8) C23 0.126(9) 0.124(8) 0.175(10) 0.042(8) 0.102(7) -0.023(7) C22 0.138(9) 0.113(9) 0.172(12) 0.053(9) 0.096(9) -0.006(7) C84 0.166(9) 0.222(11) 0.127(8) -0.016(8) 0.082(7) 0.010(8) C72 0.165(9) 0.218(10) 0.130(8) -0.021(7) 0.063(7) 0.046(8) C70 0.103(7) 0.230(10) 0.163(9) -0.039(8) 0.040(6) 0.013(7) C85 0.143(8) 0.178(8) 0.195(10) 0.011(7) 0.107(7) -0.068(6) C78 0.157(8) 0.171(8) 0.176(10) 0.024(7) 0.105(8) -0.057(6) C79 0.228(11) 0.183(10) 0.232(12) -0.012(8) 0.141(10) -0.097(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti01 Ti02 3.1359(16) . ? Ti01 O00A 2.105(4) 2_655 ? Ti01 O00B 1.882(4) . ? Ti01 O00F 1.816(4) . ? Ti01 O00H 2.117(4) . ? Ti01 O00M 1.782(4) . ? Ti01 O009 2.093(4) 2_655 ? Ti02 Ti05 3.0704(14) . ? Ti02 O00B 2.014(3) . ? Ti02 O00G 1.891(4) . ? Ti02 O00H 1.991(4) . ? Ti02 O00I 2.043(4) . ? Ti02 O00R 1.765(4) . ? Ti02 O00W 2.042(4) . ? Ti03 Ti05 3.2283(17) . ? Ti03 O00E 2.117(4) . ? Ti03 O00G 1.876(4) . ? Ti03 O00K 2.124(4) . ? Ti03 O00N 2.082(4) . ? Ti03 O00Q 1.810(4) . ? Ti03 O00T 1.791(4) . ? Ti04 Ti07 3.2228(19) . ? Ti04 O00D 2.114(4) . ? Ti04 O00J 2.083(4) . ? Ti04 O00V 1.885(4) . ? Ti04 O00Y 1.832(4) . ? Ti04 O00Z 2.110(4) . ? Ti04 O010 1.782(4) . ? Ti05 O00B 1.967(4) . ? Ti05 O00G 2.113(4) . ? Ti05 O00K 1.979(4) . ? Ti05 O00O 2.209(4) . ? Ti05 O00P 1.856(4) . ? Ti05 O2 1.739(4) . ? Ti06 Ti08 3.134(2) . ? Ti06 O00C 2.081(4) . ? Ti06 O00S 2.116(4) . ? Ti06 O00U 1.891(4) . ? Ti06 O00X 1.841(5) . ? Ti06 O01E 1.732(5) . ? Ti06 O012 2.108(5) . ? Ti07 Ti08 3.0500(17) . ? Ti07 O00L 1.839(4) . ? Ti07 O00U 1.948(4) . ? Ti07 O00V 2.106(4) . ? Ti07 O00Z 1.982(4) . ? Ti07 O1 1.774(5) . ? Ti07 O01A 2.205(6) . ? Ti08 O00U 2.000(4) . ? Ti08 O00V 1.878(4) . ? Ti08 O01M 1.967(6) . ? Ti08 O012 1.980(5) . ? Ti08 O014 2.055(5) . ? Ti08 O018 1.726(5) . ? F011 C03F 1.292(8) . ? F015 C03F 1.333(9) . ? F016 C03F 1.331(9) . ? O00A C01G 1.270(7) . ? O00C C01B 1.238(7) . ? O00D C01I 1.272(8) . ? O00E C01I 1.228(7) . ? O00F C026 1.395(7) . ? O00H C01R 1.407(7) . ? O00I H00A 0.9098 . ? O00I H00B 0.9082 . ? O00J C01C 1.235(8) . ? O00K C02T 1.408(7) . ? O00L C01K 1.384(6) . ? O00M C01O 1.360(8) . ? O00N C01C 1.269(8) . ? O00O C021 1.257(8) . ? O00P C022 1.387(7) . ? O00Q C01J 1.375(6) . ? O00R C01F 1.359(7) . ? O00S C01G 1.252(7) . ? O00T C01L 1.376(7) . ? O00W C021 1.224(7) . ? O00X C033 1.384(8) . ? O00Y C03B 1.355(7) . ? O00Z C02B 1.403(7) . ? O1 C68 1.519(9) . ? O01A C04L 1.263(11) . ? O01E C93 1.315(7) . ? O01M C04L 1.334(12) . ? O2 C12 1.523(10) . ? O009 C01B 1.239(7) . ? O010 C02R 1.363(7) . ? O012 C041 1.426(9) . ? O014 H01A 0.9000 . ? O014 H01B 0.9032 . ? O018 C02Y 1.352(8) . ? C71 C45 1.552(9) . ? C71 C24 1.502(9) . ? C71 C50 1.504(17) . ? C71 C54 1.562(19) . ? C71 C73 1.505(10) . ? C71 C74 1.507(9) . ? C71 C55 1.57(2) . ? C01B C01G 1.497(9) . ? C01C C01I 1.554(8) . ? C01F C01N 1.419(9) . ? C01F C02C 1.372(9) . ? C01H C01J 1.362(8) . ? C01H C01U 1.416(8) . ? C01H C01V 1.491(7) . ? C01J C01Q 1.412(8) . ? C01K C01P 1.391(8) . ? C01K C01X 1.390(8) . ? C01L C02G 1.353(9) . ? C01L C023 1.377(9) . ? C01N C01T 1.493(9) . ? C01N C02D 1.397(8) . ? C01O C01S 1.402(9) . ? C01O C02V 1.366(9) . ? C01P C02M 1.523(8) . ? C01P C020 1.350(8) . ? C01Q C01W 1.355(8) . ? C01Q C029 1.558(9) . ? C01R C01Y 1.387(9) . ? C01R C025 1.421(8) . ? C01S C03I 1.398(10) . ? C01S C024 1.498(10) . ? C01T H01C 0.9900 . ? C01T H01D 0.9900 . ? C01T C025 1.519(9) . ? C01U H01U 0.9500 . ? C01U C02A 1.420(8) . ? C01V H01E 0.9900 . ? C01V H01F 0.9900 . ? C01V C02C 1.529(8) . ? C01W H01W 0.9500 . ? C01W C02A 1.388(9) . ? C01X C02J 1.514(8) . ? C01X C02K 1.402(8) . ? C01Y C03A 1.340(9) . ? C01Y C024 1.537(9) . ? C01Z C02E 1.484(9) . ? C01Z C026 1.369(10) . ? C01Z C037 1.390(9) . ? C02A C03M 1.518(9) . ? C02B C02Q 1.418(9) . ? C02B C027 1.379(9) . ? C02C C02S 1.405(8) . ? C02D H02D 0.9500 . ? C02D C02H 1.363(9) . ? C02E H02A 0.9900 . ? C02E H02B 0.9900 . ? C02E C028 1.527(9) . ? C02G C03D 1.513(10) . ? C02G C039 1.437(10) . ? C02H C02S 1.387(9) . ? C02H C31 1.548(10) . ? C02I C02L 1.508(10) . ? C02I C026 1.410(10) . ? C02I C042 1.396(10) . ? C02J H02C 0.9900 . ? C02J H02E 0.9900 . ? C02J C031 1.516(9) . ? C02K H02K 0.9500 . ? C02K C02U 1.398(9) . ? C02L H02F 0.9900 . ? C02L H02G 0.9900 . ? C02L C02V 1.504(9) . ? C02M H02H 0.9900 . ? C02M H02I 0.9900 . ? C02M C027 1.525(9) . ? C02N C02T 1.403(9) . ? C02N C02W 1.499(9) . ? C02N C03P 1.412(9) . ? C02O H02J 0.9900 . ? C02O H02L 0.9900 . ? C02O C02P 1.513(10) . ? C02O C02Q 1.514(10) . ? C02P C02R 1.368(10) . ? C02P C03K 1.431(10) . ? C02Q C038 1.402(9) . ? C02R C03J 1.349(10) . ? C02S H02S 0.9500 . ? C02T C03Q 1.409(9) . ? C02U C020 1.407(9) . ? C02U C37 1.519(10) . ? C02V C03W 1.414(10) . ? C02W H02M 0.9900 . ? C02W H02N 0.9900 . ? C02W C032 1.518(9) . ? C02X C02Y 1.365(11) . ? C02X C02Z 1.498(10) . ? C02X C04T 1.379(10) . ? C02Y C03Z 1.407(10) . ? C02Z H02O 0.9900 . ? C02Z H02P 0.9900 . ? C02Z C03H 1.533(9) . ? C03A H03A 0.9500 . ? C03A C040 1.402(10) . ? C03B C03H 1.393(9) . ? C03B C035 1.409(8) . ? C03C C03E 1.368(11) . ? C03C C03P 1.389(11) . ? C03C C101 1.628(11) . ? C03D H03B 0.9900 . ? C03D H03C 0.9900 . ? C03D C03Q 1.522(10) . ? C03E H03E 0.9500 . ? C03E C03Q 1.380(9) . ? C03F C021 1.520(10) . ? C03G H03G 0.9500 . ? C03G C03L 1.400(11) . ? C03G C032 1.371(9) . ? C03H C044 1.392(9) . ? C03I H03I 0.9500 . ? C03I C043 1.347(10) . ? C03J C03U 1.434(10) . ? C03J C03Y 1.475(11) . ? C03K H03K 0.9500 . ? C03K C03S 1.390(11) . ? C03L C03R 1.360(10) . ? C03L C43 1.548(11) . ? C03M C05F 1.575(12) . ? C03M C053 1.496(11) . ? C03M C057 1.468(11) . ? C03N C04O 1.553(10) . ? C03N C036 1.396(10) . ? C03N C038 1.377(10) . ? C03P H03P 0.9500 . ? C03R H03R 0.9500 . ? C03R C028 1.417(9) . ? C03S C03U 1.355(11) . ? C03S C04Y 1.572(12) . ? C03T H03T 0.9500 . ? C03T C025 1.382(9) . ? C03T C040 1.364(10) . ? C03U H03U 0.9500 . ? C03V H03V 0.9500 . ? C03V C2 1.403(11) . ? C03V C031 1.389(9) . ? C03W H03W 0.9500 . ? C03W C043 1.362(10) . ? C03X C04V 1.408(11) . ? C03X C033 1.385(11) . ? C03X C046 1.560(11) . ? C03Y H03D 0.9900 . ? C03Y H03F 0.9900 . ? C03Y C035 1.541(9) . ? C03Z C04A 1.519(11) . ? C03Z C04N 1.436(10) . ? C04A H04A 0.9900 . ? C04A H04B 0.9900 . ? C04A C04P 1.428(11) . ? C04E H04E 0.9500 . ? C04E C035 1.391(9) . ? C04E C047 1.378(10) . ? C101 C85 1.504(13) . ? C101 C78 1.447(13) . ? C101 C79 1.552(14) . ? C2 C04V 1.366(12) . ? C2 C64 1.575(13) . ? C04K C05I 1.518(12) . ? C04K C05L 1.486(13) . ? C04K C05U 1.532(12) . ? C04K C034 1.579(10) . ? C04L C05J 1.596(17) . ? C04N H04N 0.9500 . ? C04N C05G 1.326(12) . ? C04O C04W 1.523(11) . ? C04O C050 1.515(12) . ? C04O C058 1.606(13) . ? C04P C05E 1.432(12) . ? C04P C041 1.338(11) . ? C04R C05A 1.496(13) . ? C04R C041 1.413(12) . ? C04R C065 1.407(8) . ? C04T H04T 0.9500 . ? C04T C05G 1.376(11) . ? C89 C043 1.507(12) . ? C89 C84 1.534(13) . ? C89 C72 1.442(12) . ? C89 C70 1.610(12) . ? C04V H04V 0.9500 . ? C04W H04C 0.9799 . ? C04W H04D 0.9802 . ? C04W H04F 0.9796 . ? C04Y C05C 1.539(14) . ? C04Y C05T 1.458(13) . ? C04Y C061 1.584(14) . ? C05A H05A 0.9900 . ? C05A H05B 0.9900 . ? C05A C92 1.503(12) . ? C05C H05C 0.9811 . ? C05C H05D 0.9790 . ? C05C H05E 0.9807 . ? C05E H05F 0.9500 . ? C05E C45 1.398(15) . ? C05F H05G 0.9794 . ? C05F H05H 0.9801 . ? C05F H05I 0.9795 . ? C05G C7 1.529(13) . ? C05I H05J 0.9798 . ? C05I H05K 0.9798 . ? C05I H05L 0.9798 . ? C05J F1 1.442(16) . ? C05J F3 1.206(16) . ? C05J F5 1.396(19) . ? C05J F2 1.50(2) . ? C05J F4 1.223(19) . ? C05J F6 1.41(2) . ? C05L H05M 0.9799 . ? C05L H05N 0.9811 . ? C05L H05O 0.9794 . ? C16 H16A 0.9804 . ? C16 H16B 0.9801 . ? C16 H16C 0.9795 . ? C16 C20 1.493(18) . ? C21 H21A 0.9799 . ? C21 H21B 0.9803 . ? C21 H21C 0.9800 . ? C21 C20 1.568(18) . ? C05T H05P 0.9801 . ? C05T H05Q 0.9795 . ? C05T H05R 0.9801 . ? C05U H05S 0.9803 . ? C05U H05T 0.9804 . ? C05U H05U 0.9806 . ? C18 H18A 0.9797 . ? C18 H18B 0.9795 . ? C18 H18C 0.9791 . ? C18 C20 1.487(9) . ? C76 C90 1.546(9) . ? C76 C75 1.458(17) . ? C76 C52 1.479(15) . ? C76 C56 1.676(18) . ? C76 C15 1.45(2) . ? C76 C51 1.67(2) . ? C76 C53 1.50(2) . ? C69 H69A 0.9807 . ? C69 H69B 0.9791 . ? C69 H69C 0.9799 . ? C69 C68 1.464(10) . ? C12 H12 1.0000 . ? C12 C48 1.506(10) . ? C12 C49 1.481(10) . ? C13 C045 1.547(12) . ? C13 C10 1.519(15) . ? C13 C11 1.490(14) . ? C13 C14 1.491(15) . ? C13 C44 1.46(2) . ? C13 C46 1.51(2) . ? C13 C47 1.48(2) . ? C020 H020 0.9500 . ? C022 C028 1.351(9) . ? C022 C032 1.424(9) . ? C023 C029 1.482(9) . ? C023 C030 1.431(9) . ? C7 C6 1.453(16) . ? C7 C86 1.78(3) . ? C7 C4 1.523(17) . ? C7 C65 1.60(2) . ? C7 C5 1.431(16) . ? C7 C3 1.508(17) . ? C024 H02Q 0.9900 . ? C024 H02R 0.9900 . ? C027 C036 1.398(8) . ? C029 H02T 0.9900 . ? C029 H02U 0.9900 . ? C030 H030 0.9500 . ? C030 C034 1.374(10) . ? C31 C27 1.601(15) . ? C31 C29 1.484(15) . ? C31 C30 1.525(15) . ? C31 C19 1.546(16) . ? C31 C26 1.517(14) . ? C31 C28 1.553(15) . ? C031 C033 1.391(10) . ? C034 C039 1.311(10) . ? C036 H036 0.9500 . ? C037 H037 0.9500 . ? C037 C045 1.406(11) . ? C37 C33 1.552(16) . ? C37 C34 1.463(14) . ? C37 C35 1.549(16) . ? C37 C9 1.503(16) . ? C37 C32 1.482(17) . ? C37 C36 1.557(17) . ? C038 H038 0.9500 . ? C039 H039 0.9500 . ? C040 C83 1.577(12) . ? C042 H042 0.9500 . ? C042 C045 1.378(11) . ? C43 C38 1.510(14) . ? C43 C40 1.520(15) . ? C43 C41 1.485(14) . ? C43 C25 1.49(2) . ? C43 C39 1.53(2) . ? C43 C42 1.47(2) . ? C044 H044 0.9500 . ? C044 C047 1.380(9) . ? C45 C065 1.385(16) . ? C046 H04G 0.9900 . ? C046 H04H 0.9900 . ? C046 C94 1.535(10) . ? C047 C20 1.589(11) . ? C48 H48A 0.9801 . ? C48 H48B 0.9803 . ? C48 H48C 0.9806 . ? C49 H49A 0.9792 . ? C49 H49B 0.9801 . ? C49 H49C 0.9803 . ? C050 H05V 0.9807 . ? C050 H05W 0.9794 . ? C050 H05X 0.9799 . ? C83 C62 1.466(14) . ? C83 C80 1.540(14) . ? C83 C82 1.685(18) . ? C83 C81 1.54(2) . ? C83 C8 1.67(2) . ? C83 C63 1.50(2) . ? C053 H05Y 0.9798 . ? C053 H 0.9806 . ? C053 HA 0.9804 . ? C20 C17 1.562(17) . ? C20 C23 1.478(8) . ? C20 C22 1.549(15) . ? C057 H05Z 0.9802 . ? C057 HB 0.9801 . ? C057 HC 0.9802 . ? C058 H05 0.9799 . ? C058 HD 0.9796 . ? C058 HE 0.9800 . ? C061 H06A 0.9799 . ? C061 H06B 0.9809 . ? C061 H06C 0.9788 . ? C68 H68 1.0000 . ? C68 C77 1.519(10) . ? C77 H77A 0.9798 . ? C77 H77B 0.9804 . ? C77 H77C 0.9814 . ? C64 C58 1.498(13) . ? C64 C60 1.543(15) . ? C64 C66 1.551(15) . ? C64 C61 1.498(10) . ? C64 C1 1.56(2) . ? C64 C67 1.55(2) . ? C065 H065 0.9500 . ? C90 C91 1.3900 . ? C90 C95 1.3900 . ? C91 H91 0.9500 . ? C91 C92 1.3900 . ? C92 C93 1.3900 . ? C93 C94 1.3900 . ? C94 C95 1.3900 . ? C95 H95 0.9500 . ? C24 H24A 0.9806 . ? C24 H24B 0.9790 . ? C24 H24C 0.9798 . ? C75 H75A 0.9792 . ? C75 H75B 0.9796 . ? C75 H75C 0.9803 . ? C62 H62A 0.9802 . ? C62 H62B 0.9797 . ? C62 H62C 0.9791 . ? C80 H80A 0.9799 . ? C80 H80B 0.9799 . ? C80 H80C 0.9797 . ? C10 H10A 0.9819 . ? C10 H10B 0.9796 . ? C10 H10C 0.9798 . ? C11 H11A 0.9795 . ? C11 H11B 0.9801 . ? C11 H11C 0.9809 . ? C14 H14A 0.9790 . ? C14 H14B 0.9802 . ? C14 H14C 0.9805 . ? C82 H82A 0.9802 . ? C82 H82B 0.9800 . ? C82 H82C 0.9791 . ? C6 H6A 0.9785 . ? C6 H6B 0.9801 . ? C6 H6C 0.9805 . ? C86 H86A 0.9787 . ? C86 H86B 0.9800 . ? C86 H86C 0.9803 . ? C4 H4A 0.9801 . ? C4 H4B 0.9789 . ? C4 H4C 0.9804 . ? C27 H27A 0.9800 . ? C27 H27B 0.9804 . ? C27 H27C 0.9795 . ? C29 H29A 0.9801 . ? C29 H29B 0.9797 . ? C29 H29C 0.9802 . ? C30 H30A 0.9814 . ? C30 H30B 0.9790 . ? C30 H30C 0.9813 . ? C33 H33A 0.9789 . ? C33 H33B 0.9803 . ? C33 H33C 0.9817 . ? C34 H34A 0.9811 . ? C34 H34B 0.9798 . ? C34 H34C 0.9794 . ? C35 H35A 0.9797 . ? C35 H35B 0.9802 . ? C35 H35C 0.9808 . ? C38 H38A 0.9802 . ? C38 H38B 0.9801 . ? C38 H38C 0.9796 . ? C40 H40A 0.9809 . ? C40 H40B 0.9795 . ? C40 H40C 0.9796 . ? C41 H41A 0.9800 . ? C41 H41B 0.9797 . ? C41 H41C 0.9802 . ? C50 H50A 0.9804 . ? C50 H50B 0.9802 . ? C50 H50C 0.9800 . ? C52 H52A 0.9801 . ? C52 H52B 0.9802 . ? C52 H52C 0.9802 . ? C54 H54A 0.9800 . ? C54 H54B 0.9797 . ? C54 H54C 0.9807 . ? C56 H56A 0.9811 . ? C56 H56B 0.9798 . ? C56 H56C 0.9803 . ? C58 H58A 0.9797 . ? C58 H58B 0.9801 . ? C58 H58C 0.9792 . ? C60 H60A 0.9799 . ? C60 H60B 0.9797 . ? C60 H60C 0.9793 . ? C66 H66A 0.9798 . ? C66 H66B 0.9792 . ? C66 H66C 0.9803 . ? C81 H81A 0.9791 . ? C81 H81B 0.9802 . ? C81 H81C 0.9788 . ? C73 H73A 0.9795 . ? C73 H73B 0.9804 . ? C73 H73C 0.9802 . ? C74 H74A 0.9800 . ? C74 H74B 0.9807 . ? C74 H74C 0.9803 . ? C15 H15A 0.9796 . ? C15 H15B 0.9812 . ? C15 H15C 0.9801 . ? C9 H9A 0.9798 . ? C9 H9B 0.9803 . ? C9 H9C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9801 . ? C8 H8C 0.9797 . ? C65 H65A 0.9805 . ? C65 H65B 0.9798 . ? C65 H65C 0.9796 . ? C19 H19A 0.9807 . ? C19 H19B 0.9800 . ? C19 H19C 0.9793 . ? C5 H5A 0.9805 . ? C5 H5B 0.9802 . ? C5 H5C 0.9802 . ? C3 H3A 0.9799 . ? C3 H3B 0.9795 . ? C3 H3C 0.9798 . ? C63 H63A 0.9808 . ? C63 H63B 0.9797 . ? C63 H63C 0.9797 . ? C25 H25A 0.9803 . ? C25 H25B 0.9798 . ? C25 H25C 0.9799 . ? C26 H26A 0.9822 . ? C26 H26B 0.9796 . ? C26 H26C 0.9804 . ? C28 H28A 0.9791 . ? C28 H28B 0.9806 . ? C28 H28C 0.9797 . ? C32 H32A 0.9804 . ? C32 H32B 0.9805 . ? C32 H32C 0.9792 . ? C36 H36A 0.9800 . ? C36 H36B 0.9798 . ? C36 H36C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9805 . ? C39 H39C 0.9797 . ? C42 H42A 0.9799 . ? C42 H42B 0.9797 . ? C42 H42C 0.9796 . ? C44 H44A 0.9790 . ? C44 H44B 0.9799 . ? C44 H44C 0.9801 . ? C46 H46A 0.9798 . ? C46 H46B 0.9805 . ? C46 H46C 0.9794 . ? C47 H47A 0.9798 . ? C47 H47B 0.9802 . ? C47 H47C 0.9799 . ? C51 H51A 0.9798 . ? C51 H51B 0.9796 . ? C51 H51C 0.9802 . ? C53 H53A 0.9804 . ? C53 H53B 0.9802 . ? C53 H53C 0.9794 . ? C55 H55A 0.9803 . ? C55 H55B 0.9797 . ? C55 H55C 0.9804 . ? C61 H61A 0.9796 . ? C61 H61B 0.9800 . ? C61 H61C 0.9804 . ? C1 H1A 0.9799 . ? C1 H1B 0.9805 . ? C1 H1C 0.9800 . ? C67 H67A 0.9804 . ? C67 H67B 0.9798 . ? C67 H67C 0.9802 . ? N04Z C04X 1.175(10) . ? C04I H04I 0.9787 . ? C04I H04J 0.9807 . ? C04I H04K 0.9812 . ? C04I C04X 1.451(11) . ? N58 C57 1.19(2) . ? C57 C59 1.47(2) . ? C59 H59A 0.9780 . ? C59 H59B 0.9799 . ? C59 H59C 0.9808 . ? C17 H17A 0.9803 . ? C17 H17B 0.9795 . ? C17 H17C 0.9802 . ? C23 H23A 0.9799 . ? C23 H23B 0.9798 . ? C23 H23C 0.9807 . ? C22 H22A 0.9798 . ? C22 H22B 0.9798 . ? C22 H22C 0.9800 . ? C84 H84A 0.9802 . ? C84 H84B 0.9798 . ? C84 H84C 0.9799 . ? C72 H72A 0.9801 . ? C72 H72B 0.9803 . ? C72 H72C 0.9799 . ? C70 H70A 0.9804 . ? C70 H70B 0.9800 . ? C70 H70C 0.9801 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O00A Ti01 Ti02 116.47(11) 2_655 . ? O00A Ti01 O00H 82.17(15) 2_655 . ? O00B Ti01 Ti02 37.87(10) . . ? O00B Ti01 O00A 154.05(15) . 2_655 ? O00B Ti01 O00H 74.46(15) . . ? O00B Ti01 O009 91.69(16) . 2_655 ? O00F Ti01 Ti02 139.91(15) . . ? O00F Ti01 O00A 96.13(17) . 2_655 ? O00F Ti01 O00B 106.03(17) . . ? O00F Ti01 O00H 174.31(16) . . ? O00F Ti01 O009 85.44(16) . 2_655 ? O00H Ti01 Ti02 38.77(11) . . ? O00M Ti01 Ti02 110.01(14) . . ? O00M Ti01 O00A 88.35(18) . 2_655 ? O00M Ti01 O00B 103.66(18) . . ? O00M Ti01 O00F 92.64(18) . . ? O00M Ti01 O00H 92.74(16) . . ? O00M Ti01 O009 164.44(19) . 2_655 ? O009 Ti01 Ti02 80.60(11) 2_655 . ? O009 Ti01 O00A 76.53(16) 2_655 2_655 ? O009 Ti01 O00H 88.88(14) 2_655 . ? Ti05 Ti02 Ti01 73.38(4) . . ? O00B Ti02 Ti01 34.99(11) . . ? O00B Ti02 Ti05 38.97(10) . . ? O00B Ti02 O00I 85.75(14) . . ? O00B Ti02 O00W 99.07(16) . . ? O00G Ti02 Ti01 115.16(12) . . ? O00G Ti02 Ti05 42.67(12) . . ? O00G Ti02 O00B 80.17(15) . . ? O00G Ti02 O00H 149.69(16) . . ? O00G Ti02 O00I 90.52(16) . . ? O00G Ti02 O00W 84.45(16) . . ? O00H Ti02 Ti01 41.76(11) . . ? O00H Ti02 Ti05 108.43(11) . . ? O00H Ti02 O00B 74.60(15) . . ? O00H Ti02 O00I 103.89(15) . . ? O00H Ti02 O00W 83.25(16) . . ? O00I Ti02 Ti01 85.68(11) . . ? O00I Ti02 Ti05 95.87(11) . . ? O00R Ti02 Ti01 132.10(14) . . ? O00R Ti02 Ti05 153.98(15) . . ? O00R Ti02 O00B 163.84(16) . . ? O00R Ti02 O00G 111.32(19) . . ? O00R Ti02 O00H 97.01(18) . . ? O00R Ti02 O00I 82.90(17) . . ? O00R Ti02 O00W 93.50(18) . . ? O00W Ti02 Ti01 101.71(13) . . ? O00W Ti02 Ti05 84.37(13) . . ? O00W Ti02 O00I 172.31(18) . . ? O00E Ti03 Ti05 86.35(12) . . ? O00E Ti03 O00K 92.00(15) . . ? O00G Ti03 Ti05 38.52(11) . . ? O00G Ti03 O00E 86.51(16) . . ? O00G Ti03 O00K 74.88(15) . . ? O00G Ti03 O00N 153.53(16) . . ? O00K Ti03 Ti05 36.54(11) . . ? O00N Ti03 Ti05 118.47(12) . . ? O00N Ti03 O00E 77.39(16) . . ? O00N Ti03 O00K 84.71(17) . . ? O00Q Ti03 Ti05 141.49(13) . . ? O00Q Ti03 O00E 87.18(16) . . ? O00Q Ti03 O00G 103.20(17) . . ? O00Q Ti03 O00K 177.96(16) . . ? O00Q Ti03 O00N 96.92(18) . . ? O00T Ti03 Ti05 102.34(15) . . ? O00T Ti03 O00E 165.00(19) . . ? O00T Ti03 O00G 107.93(19) . . ? O00T Ti03 O00K 88.07(17) . . ? O00T Ti03 O00N 87.68(18) . . ? O00T Ti03 O00Q 93.21(17) . . ? O00D Ti04 Ti07 89.03(11) . . ? O00J Ti04 Ti07 119.67(13) . . ? O00J Ti04 O00D 77.25(16) . . ? O00J Ti04 O00Z 84.84(17) . . ? O00V Ti04 Ti07 38.54(12) . . ? O00V Ti04 O00D 88.37(16) . . ? O00V Ti04 O00J 154.93(17) . . ? O00V Ti04 O00Z 75.17(16) . . ? O00Y Ti04 Ti07 140.82(13) . . ? O00Y Ti04 O00D 87.38(17) . . ? O00Y Ti04 O00J 97.47(19) . . ? O00Y Ti04 O00V 102.33(18) . . ? O00Y Ti04 O00Z 177.47(16) . . ? O00Z Ti04 Ti07 36.67(10) . . ? O00Z Ti04 O00D 92.15(15) . . ? O010 Ti04 Ti07 99.98(17) . . ? O010 Ti04 O00D 164.01(18) . . ? O010 Ti04 O00J 86.80(18) . . ? O010 Ti04 O00V 106.9(2) . . ? O010 Ti04 O00Y 93.7(2) . . ? O010 Ti04 O00Z 87.45(19) . . ? Ti02 Ti05 Ti03 70.69(4) . . ? O00B Ti05 Ti02 40.10(10) . . ? O00B Ti05 Ti03 109.57(11) . . ? O00B Ti05 O00G 76.09(14) . . ? O00B Ti05 O00K 149.22(16) . . ? O00B Ti05 O00O 87.15(15) . . ? O00G Ti05 Ti02 37.35(10) . . ? O00G Ti05 Ti03 33.57(10) . . ? O00G Ti05 O00O 78.86(16) . . ? O00K Ti05 Ti02 109.49(11) . . ? O00K Ti05 Ti03 39.73(11) . . ? O00K Ti05 O00G 73.13(14) . . ? O00K Ti05 O00O 86.42(16) . . ? O00O Ti05 Ti02 73.16(12) . . ? O00O Ti05 Ti03 83.19(13) . . ? O00P Ti05 Ti02 110.78(11) . . ? O00P Ti05 Ti03 101.14(14) . . ? O00P Ti05 O00B 93.94(16) . . ? O00P Ti05 O00G 106.28(16) . . ? O00P Ti05 O00K 95.13(18) . . ? O00P Ti05 O00O 174.86(19) . . ? O2 Ti05 Ti02 138.04(18) . . ? O2 Ti05 Ti03 138.71(15) . . ? O2 Ti05 O00B 107.5(2) . . ? O2 Ti05 O00G 159.45(18) . . ? O2 Ti05 O00K 101.2(2) . . ? O2 Ti05 O00O 81.1(2) . . ? O2 Ti05 O00P 93.8(2) . . ? O00C Ti06 Ti08 81.17(12) . . ? O00C Ti06 O00S 77.22(16) . . ? O00C Ti06 O012 88.19(18) . . ? O00S Ti06 Ti08 117.31(15) . . ? O00U Ti06 Ti08 37.55(12) . . ? O00U Ti06 O00C 91.30(17) . . ? O00U Ti06 O00S 154.5(2) . . ? O00U Ti06 O012 74.37(17) . . ? O00X Ti06 Ti08 138.55(14) . . ? O00X Ti06 O00C 86.13(17) . . ? O00X Ti06 O00S 97.72(18) . . ? O00X Ti06 O00U 104.18(17) . . ? O00X Ti06 O012 174.1(2) . . ? O01E Ti06 Ti08 107.3(2) . . ? O01E Ti06 O00C 165.81(19) . . ? O01E Ti06 O00S 88.7(2) . . ? O01E Ti06 O00U 102.4(2) . . ? O01E Ti06 O00X 94.1(3) . . ? O01E Ti06 O012 91.8(3) . . ? O012 Ti06 Ti08 38.47(13) . . ? O012 Ti06 O00S 82.52(18) . . ? Ti08 Ti07 Ti04 70.61(4) . . ? O00L Ti07 Ti04 102.24(14) . . ? O00L Ti07 Ti08 112.69(12) . . ? O00L Ti07 O00U 94.51(16) . . ? O00L Ti07 O00V 106.15(17) . . ? O00L Ti07 O00Z 94.85(16) . . ? O00L Ti07 O01A 173.6(2) . . ? O00U Ti07 Ti04 109.25(14) . . ? O00U Ti07 Ti08 40.05(13) . . ? O00U Ti07 O00V 75.37(17) . . ? O00U Ti07 O00Z 148.68(19) . . ? O00U Ti07 O01A 86.88(17) . . ? O00V Ti07 Ti04 33.90(10) . . ? O00V Ti07 Ti08 37.36(11) . . ? O00V Ti07 O01A 80.2(2) . . ? O00Z Ti07 Ti04 39.46(12) . . ? O00Z Ti07 Ti08 109.19(13) . . ? O00Z Ti07 O00V 73.32(16) . . ? O00Z Ti07 O01A 87.10(18) . . ? O1 Ti07 Ti04 138.68(17) . . ? O1 Ti07 Ti08 135.16(19) . . ? O1 Ti07 O00L 95.0(2) . . ? O1 Ti07 O00U 106.4(2) . . ? O1 Ti07 O00V 158.7(2) . . ? O1 Ti07 O00Z 102.4(2) . . ? O1 Ti07 O01A 78.6(3) . . ? O01A Ti07 Ti04 83.13(18) . . ? O01A Ti07 Ti08 72.21(17) . . ? Ti07 Ti08 Ti06 72.89(4) . . ? O00U Ti08 Ti06 35.19(11) . . ? O00U Ti08 Ti07 38.81(10) . . ? O00U Ti08 O014 83.31(17) . . ? O00V Ti08 Ti06 114.67(14) . . ? O00V Ti08 Ti07 42.89(14) . . ? O00V Ti08 O00U 79.51(17) . . ? O00V Ti08 O01M 85.76(19) . . ? O00V Ti08 O012 149.5(2) . . ? O00V Ti08 O014 89.33(17) . . ? O01M Ti08 Ti06 106.0(2) . . ? O01M Ti08 Ti07 88.0(2) . . ? O01M Ti08 O00U 105.7(3) . . ? O01M Ti08 O012 85.3(2) . . ? O01M Ti08 O014 168.7(3) . . ? O012 Ti08 Ti06 41.48(14) . . ? O012 Ti08 Ti07 107.67(16) . . ? O012 Ti08 O00U 75.01(19) . . ? O012 Ti08 O014 103.87(18) . . ? O014 Ti08 Ti06 85.31(14) . . ? O014 Ti08 Ti07 95.30(13) . . ? O018 Ti08 Ti06 131.51(16) . . ? O018 Ti08 Ti07 154.12(19) . . ? O018 Ti08 O00U 160.33(19) . . ? O018 Ti08 O00V 111.3(2) . . ? O018 Ti08 O01M 91.8(3) . . ? O018 Ti08 O012 98.1(2) . . ? O018 Ti08 O014 80.5(2) . . ? C01G O00A Ti01 114.6(4) . 2_655 ? Ti01 O00B Ti02 107.14(16) . . ? Ti01 O00B Ti05 149.0(2) . . ? Ti05 O00B Ti02 100.93(16) . . ? C01B O00C Ti06 115.4(4) . . ? C01I O00D Ti04 116.0(4) . . ? C01I O00E Ti03 114.8(4) . . ? C026 O00F Ti01 131.6(3) . . ? Ti02 O00G Ti05 99.98(18) . . ? Ti03 O00G Ti02 150.8(2) . . ? Ti03 O00G Ti05 107.91(15) . . ? Ti02 O00H Ti01 99.47(17) . . ? C01R O00H Ti01 132.1(4) . . ? C01R O00H Ti02 128.0(3) . . ? Ti02 O00I H00A 111.5 . . ? Ti02 O00I H00B 111.5 . . ? H00A O00I H00B 102.2 . . ? C01C O00J Ti04 116.1(4) . . ? Ti05 O00K Ti03 103.73(15) . . ? C02T O00K Ti03 129.0(4) . . ? C02T O00K Ti05 127.3(4) . . ? C01K O00L Ti07 132.9(4) . . ? C01O O00M Ti01 142.3(4) . . ? C01C O00N Ti03 116.5(4) . . ? C021 O00O Ti05 129.2(4) . . ? C022 O00P Ti05 131.5(4) . . ? C01J O00Q Ti03 138.8(4) . . ? C01F O00R Ti02 157.8(4) . . ? C01G O00S Ti06 113.7(4) . . ? C01L O00T Ti03 139.2(4) . . ? Ti06 O00U Ti07 146.2(3) . . ? Ti06 O00U Ti08 107.26(18) . . ? Ti07 O00U Ti08 101.14(18) . . ? Ti04 O00V Ti07 107.56(16) . . ? Ti08 O00V Ti04 149.2(2) . . ? Ti08 O00V Ti07 99.7(2) . . ? C021 O00W Ti02 123.2(4) . . ? C033 O00X Ti06 130.1(4) . . ? C03B O00Y Ti04 139.4(5) . . ? Ti07 O00Z Ti04 103.87(16) . . ? C02B O00Z Ti04 129.9(4) . . ? C02B O00Z Ti07 126.2(4) . . ? C68 O1 Ti07 158.5(10) . . ? C04L O01A Ti07 129.1(6) . . ? C93 O01E Ti06 138.6(4) . . ? C04L O01M Ti08 118.6(6) . . ? C12 O2 Ti05 151.8(9) . . ? C01B O009 Ti01 116.5(4) . 2_655 ? C02R O010 Ti04 142.3(5) . . ? Ti08 O012 Ti06 100.04(18) . . ? C041 O012 Ti06 134.2(5) . . ? C041 O012 Ti08 125.7(5) . . ? Ti08 O014 H01A 111.1 . . ? Ti08 O014 H01B 111.3 . . ? H01A O014 H01B 102.6 . . ? C02Y O018 Ti08 160.4(4) . . ? C45 C71 C54 113.6(14) . . ? C45 C71 C55 111.4(18) . . ? C24 C71 C45 97.7(14) . . ? C24 C71 C50 95.7(17) . . ? C24 C71 C54 125.2(18) . . ? C50 C71 C45 110.5(14) . . ? C50 C71 C54 112.0(16) . . ? C73 C71 C45 103(2) . . ? C73 C71 C74 93.9(8) . . ? C73 C71 C55 108(3) . . ? C74 C71 C45 98.9(17) . . ? C74 C71 C55 136(2) . . ? O00C C01B C01G 116.8(6) . . ? O009 C01B O00C 127.4(6) . . ? O009 C01B C01G 115.8(6) . . ? O00J C01C O00N 129.0(6) . . ? O00J C01C C01I 117.3(7) . . ? O00N C01C C01I 113.7(7) . . ? O00R C01F C01N 116.9(6) . . ? O00R C01F C02C 120.0(6) . . ? C02C C01F C01N 123.1(6) . . ? O00A C01G C01B 116.3(6) . . ? O00S C01G O00A 126.8(7) . . ? O00S C01G C01B 116.8(6) . . ? C01J C01H C01U 118.9(5) . . ? C01J C01H C01V 120.6(5) . . ? C01U C01H C01V 119.8(5) . . ? O00D C01I C01C 113.1(7) . . ? O00E C01I O00D 129.7(5) . . ? O00E C01I C01C 117.1(6) . . ? O00Q C01J C01Q 121.2(5) . . ? C01H C01J O00Q 117.2(5) . . ? C01H C01J C01Q 121.5(5) . . ? O00L C01K C01P 118.8(5) . . ? O00L C01K C01X 119.9(5) . . ? C01X C01K C01P 121.2(5) . . ? C02G C01L O00T 117.4(7) . . ? C02G C01L C023 124.2(7) . . ? C023 C01L O00T 118.4(6) . . ? C01F C01N C01T 122.4(5) . . ? C02D C01N C01F 114.3(6) . . ? C02D C01N C01T 123.1(6) . . ? O00M C01O C01S 115.3(7) . . ? O00M C01O C02V 119.8(7) . . ? C02V C01O C01S 124.9(8) . . ? C01K C01P C02M 120.8(5) . . ? C020 C01P C01K 119.5(6) . . ? C020 C01P C02M 119.7(6) . . ? C01J C01Q C029 121.1(5) . . ? C01W C01Q C01J 117.8(6) . . ? C01W C01Q C029 120.2(6) . . ? O00H C01R C025 117.0(6) . . ? C01Y C01R O00H 123.0(5) . . ? C01Y C01R C025 120.0(6) . . ? C01O C01S C024 119.8(7) . . ? C03I C01S C01O 115.1(7) . . ? C03I C01S C024 125.0(7) . . ? C01N C01T H01C 108.5 . . ? C01N C01T H01D 108.5 . . ? C01N C01T C025 115.1(5) . . ? H01C C01T H01D 107.5 . . ? C025 C01T H01C 108.5 . . ? C025 C01T H01D 108.5 . . ? C01H C01U H01U 119.5 . . ? C01H C01U C02A 121.1(6) . . ? C02A C01U H01U 119.5 . . ? C01H C01V H01E 108.1 . . ? C01H C01V H01F 108.1 . . ? C01H C01V C02C 117.0(5) . . ? H01E C01V H01F 107.3 . . ? C02C C01V H01E 108.1 . . ? C02C C01V H01F 108.1 . . ? C01Q C01W H01W 117.6 . . ? C01Q C01W C02A 124.8(6) . . ? C02A C01W H01W 117.6 . . ? C01K C01X C02J 122.3(5) . . ? C01K C01X C02K 117.8(6) . . ? C02K C01X C02J 119.6(6) . . ? C01R C01Y C024 125.3(6) . . ? C03A C01Y C01R 119.2(6) . . ? C03A C01Y C024 115.6(7) . . ? C026 C01Z C02E 117.7(6) . . ? C026 C01Z C037 118.1(8) . . ? C037 C01Z C02E 123.9(7) . . ? C01U C02A C03M 121.5(7) . . ? C01W C02A C01U 115.9(6) . . ? C01W C02A C03M 122.5(6) . . ? O00Z C02B C02Q 119.2(6) . . ? C027 C02B O00Z 118.7(6) . . ? C027 C02B C02Q 122.1(6) . . ? C01F C02C C01V 120.4(5) . . ? C01F C02C C02S 118.2(6) . . ? C02S C02C C01V 121.1(6) . . ? C01N C02D H02D 117.6 . . ? C02H C02D C01N 124.7(7) . . ? C02H C02D H02D 117.6 . . ? C01Z C02E H02A 108.1 . . ? C01Z C02E H02B 108.1 . . ? C01Z C02E C028 116.9(6) . . ? H02A C02E H02B 107.3 . . ? C028 C02E H02A 108.1 . . ? C028 C02E H02B 108.1 . . ? C01L C02G C03D 122.2(6) . . ? C01L C02G C039 117.9(8) . . ? C039 C02G C03D 119.7(7) . . ? C02D C02H C02S 118.2(6) . . ? C02D C02H C31 122.3(7) . . ? C02S C02H C31 119.5(7) . . ? C026 C02I C02L 124.5(7) . . ? C042 C02I C02L 119.6(8) . . ? C042 C02I C026 115.7(8) . . ? C01X C02J H02C 108.3 . . ? C01X C02J H02E 108.3 . . ? C01X C02J C031 116.1(5) . . ? H02C C02J H02E 107.4 . . ? C031 C02J H02C 108.3 . . ? C031 C02J H02E 108.3 . . ? C01X C02K H02K 119.1 . . ? C02U C02K C01X 121.9(6) . . ? C02U C02K H02K 119.1 . . ? C02I C02L H02F 107.3 . . ? C02I C02L H02G 107.3 . . ? H02F C02L H02G 106.9 . . ? C02V C02L C02I 119.9(6) . . ? C02V C02L H02F 107.3 . . ? C02V C02L H02G 107.3 . . ? C01P C02M H02H 109.2 . . ? C01P C02M H02I 109.2 . . ? C01P C02M C027 112.2(5) . . ? H02H C02M H02I 107.9 . . ? C027 C02M H02H 109.2 . . ? C027 C02M H02I 109.2 . . ? C02T C02N C02W 122.7(6) . . ? C02T C02N C03P 118.1(7) . . ? C03P C02N C02W 119.1(7) . . ? H02J C02O H02L 107.3 . . ? C02P C02O H02J 108.1 . . ? C02P C02O H02L 108.1 . . ? C02P C02O C02Q 116.7(7) . . ? C02Q C02O H02J 108.1 . . ? C02Q C02O H02L 108.1 . . ? C02R C02P C02O 122.8(7) . . ? C02R C02P C03K 116.9(8) . . ? C03K C02P C02O 119.9(8) . . ? C02B C02Q C02O 125.1(6) . . ? C038 C02Q C02B 116.1(7) . . ? C038 C02Q C02O 118.8(7) . . ? O010 C02R C02P 116.3(7) . . ? C03J C02R O010 119.6(8) . . ? C03J C02R C02P 124.1(7) . . ? C02C C02S H02S 119.6 . . ? C02H C02S C02C 120.7(7) . . ? C02H C02S H02S 119.6 . . ? O00K C02T C02N 117.5(5) . . ? C03Q C02T O00K 121.4(6) . . ? C03Q C02T C02N 121.1(6) . . ? C02K C02U C020 116.8(6) . . ? C02K C02U C37 122.1(7) . . ? C020 C02U C37 121.0(7) . . ? C01O C02V C02L 121.8(7) . . ? C01O C02V C03W 114.7(7) . . ? C03W C02V C02L 123.2(7) . . ? C02N C02W H02M 108.7 . . ? C02N C02W H02N 108.7 . . ? C02N C02W C032 114.2(6) . . ? H02M C02W H02N 107.6 . . ? C032 C02W H02M 108.7 . . ? C032 C02W H02N 108.7 . . ? C02Y C02X C02Z 121.2(7) . . ? C02Y C02X C04T 116.7(8) . . ? C04T C02X C02Z 122.1(9) . . ? O018 C02Y C02X 120.3(7) . . ? O018 C02Y C03Z 117.4(8) . . ? C02X C02Y C03Z 122.2(8) . . ? C02X C02Z H02O 108.0 . . ? C02X C02Z H02P 108.0 . . ? C02X C02Z C03H 117.2(6) . . ? H02O C02Z H02P 107.2 . . ? C03H C02Z H02O 108.0 . . ? C03H C02Z H02P 108.0 . . ? C01Y C03A H03A 118.5 . . ? C01Y C03A C040 123.0(8) . . ? C040 C03A H03A 118.5 . . ? O00Y C03B C03H 117.4(5) . . ? O00Y C03B C035 122.2(6) . . ? C03H C03B C035 120.3(6) . . ? C03E C03C C03P 120.5(7) . . ? C03E C03C C101 123.7(8) . . ? C03P C03C C101 115.8(9) . . ? C02G C03D H03B 108.5 . . ? C02G C03D H03C 108.5 . . ? C02G C03D C03Q 115.0(7) . . ? H03B C03D H03C 107.5 . . ? C03Q C03D H03B 108.5 . . ? C03Q C03D H03C 108.5 . . ? C03C C03E H03E 119.2 . . ? C03C C03E C03Q 121.7(7) . . ? C03Q C03E H03E 119.2 . . ? F011 C03F F015 106.1(8) . . ? F011 C03F F016 109.9(7) . . ? F011 C03F C021 115.0(7) . . ? F015 C03F C021 111.4(7) . . ? F016 C03F F015 103.3(7) . . ? F016 C03F C021 110.4(7) . . ? C03L C03G H03G 119.0 . . ? C032 C03G H03G 119.0 . . ? C032 C03G C03L 122.1(8) . . ? C03B C03H C02Z 121.0(6) . . ? C044 C03H C02Z 119.4(7) . . ? C044 C03H C03B 119.4(7) . . ? C01S C03I H03I 118.3 . . ? C043 C03I C01S 123.4(8) . . ? C043 C03I H03I 118.3 . . ? C02R C03J C03U 118.2(9) . . ? C02R C03J C03Y 123.1(7) . . ? C03U C03J C03Y 117.6(8) . . ? C02P C03K H03K 120.0 . . ? C03S C03K C02P 120.0(9) . . ? C03S C03K H03K 120.0 . . ? C03G C03L C43 119.4(9) . . ? C03R C03L C03G 118.4(7) . . ? C03R C03L C43 122.2(9) . . ? C02A C03M C05F 107.9(7) . . ? C053 C03M C02A 113.6(6) . . ? C053 C03M C05F 103.8(8) . . ? C057 C03M C02A 109.9(7) . . ? C057 C03M C05F 107.4(7) . . ? C057 C03M C053 113.7(8) . . ? C036 C03N C04O 120.5(8) . . ? C038 C03N C04O 120.6(8) . . ? C038 C03N C036 118.9(7) . . ? C02N C03P H03P 120.0 . . ? C03C C03P C02N 120.0(8) . . ? C03C C03P H03P 120.0 . . ? C02T C03Q C03D 122.8(6) . . ? C03E C03Q C02T 118.4(8) . . ? C03E C03Q C03D 118.7(7) . . ? C03L C03R H03R 119.4 . . ? C03L C03R C028 121.2(7) . . ? C028 C03R H03R 119.4 . . ? C03K C03S C04Y 119.5(9) . . ? C03U C03S C03K 120.5(8) . . ? C03U C03S C04Y 119.8(9) . . ? C025 C03T H03T 118.7 . . ? C040 C03T H03T 118.7 . . ? C040 C03T C025 122.6(7) . . ? C03J C03U H03U 120.1 . . ? C03S C03U C03J 119.9(9) . . ? C03S C03U H03U 120.1 . . ? C2 C03V H03V 119.3 . . ? C031 C03V H03V 119.3 . . ? C031 C03V C2 121.4(8) . . ? C02V C03W H03W 118.3 . . ? C043 C03W C02V 123.5(8) . . ? C043 C03W H03W 118.3 . . ? C04V C03X C046 118.7(9) . . ? C033 C03X C04V 117.2(9) . . ? C033 C03X C046 123.8(7) . . ? C03J C03Y H03D 106.4 . . ? C03J C03Y H03F 106.4 . . ? C03J C03Y C035 123.7(7) . . ? H03D C03Y H03F 106.5 . . ? C035 C03Y H03D 106.4 . . ? C035 C03Y H03F 106.4 . . ? C02Y C03Z C04A 122.3(7) . . ? C02Y C03Z C04N 116.7(8) . . ? C04N C03Z C04A 121.0(7) . . ? C03Z C04A H04A 108.1 . . ? C03Z C04A H04B 108.1 . . ? H04A C04A H04B 107.3 . . ? C04P C04A C03Z 117.0(7) . . ? C04P C04A H04A 108.1 . . ? C04P C04A H04B 108.1 . . ? C035 C04E H04E 117.7 . . ? C047 C04E H04E 117.7 . . ? C047 C04E C035 124.6(7) . . ? C85 C101 C03C 108.6(8) . . ? C85 C101 C79 106.9(10) . . ? C78 C101 C03C 111.9(9) . . ? C78 C101 C85 115.8(9) . . ? C78 C101 C79 108.1(10) . . ? C79 C101 C03C 104.9(8) . . ? C03V C2 C64 122.2(9) . . ? C04V C2 C03V 118.2(8) . . ? C04V C2 C64 119.4(10) . . ? C05I C04K C05U 111.2(9) . . ? C05I C04K C034 112.5(8) . . ? C05L C04K C05I 107.1(9) . . ? C05L C04K C05U 109.1(9) . . ? C05L C04K C034 110.2(8) . . ? C05U C04K C034 106.7(7) . . ? O01A C04L O01M 129.3(8) . . ? O01A C04L C05J 115.6(10) . . ? O01M C04L C05J 114.4(10) . . ? C03Z C04N H04N 119.6 . . ? C05G C04N C03Z 120.7(8) . . ? C05G C04N H04N 119.6 . . ? C03N C04O C058 106.6(8) . . ? C04W C04O C03N 109.1(8) . . ? C04W C04O C058 111.4(8) . . ? C050 C04O C03N 112.9(8) . . ? C050 C04O C04W 110.5(8) . . ? C050 C04O C058 106.4(9) . . ? C04A C04P C05E 117.3(9) . . ? C041 C04P C04A 123.8(7) . . ? C041 C04P C05E 118.8(10) . . ? C041 C04R C05A 129.1(9) . . ? C065 C04R C05A 115.4(11) . . ? C065 C04R C041 115.5(10) . . ? C02X C04T H04T 118.4 . . ? C02X C04T C05G 123.2(9) . . ? C05G C04T H04T 118.4 . . ? C043 C89 C84 108.4(9) . . ? C043 C89 C70 110.5(9) . . ? C84 C89 C70 103.0(9) . . ? C72 C89 C043 116.2(9) . . ? C72 C89 C84 109.7(10) . . ? C72 C89 C70 108.2(9) . . ? C03X C04V H04V 118.7 . . ? C2 C04V C03X 122.6(9) . . ? C2 C04V H04V 118.7 . . ? C04O C04W H04C 109.1 . . ? C04O C04W H04D 109.9 . . ? C04O C04W H04F 109.4 . . ? H04C C04W H04D 109.5 . . ? H04C C04W H04F 109.5 . . ? H04D C04W H04F 109.6 . . ? C03S C04Y C061 102.9(9) . . ? C05C C04Y C03S 112.7(9) . . ? C05C C04Y C061 106.1(9) . . ? C05T C04Y C03S 109.8(9) . . ? C05T C04Y C05C 114.0(11) . . ? C05T C04Y C061 110.6(11) . . ? C04R C05A H05A 107.9 . . ? C04R C05A H05B 107.9 . . ? C04R C05A C92 117.5(8) . . ? H05A C05A H05B 107.2 . . ? C92 C05A H05A 107.9 . . ? C92 C05A H05B 107.9 . . ? C04Y C05C H05C 110.3 . . ? C04Y C05C H05D 110.3 . . ? C04Y C05C H05E 107.8 . . ? H05C C05C H05D 109.6 . . ? H05C C05C H05E 109.4 . . ? H05D C05C H05E 109.5 . . ? C04P C05E H05F 119.3 . . ? C45 C05E C04P 121.5(11) . . ? C45 C05E H05F 119.3 . . ? C03M C05F H05G 111.6 . . ? C03M C05F H05H 108.5 . . ? C03M C05F H05I 108.4 . . ? H05G C05F H05H 109.5 . . ? H05G C05F H05I 109.5 . . ? H05H C05F H05I 109.4 . . ? C04N C05G C04T 119.7(8) . . ? C04N C05G C7 118.5(9) . . ? C04T C05G C7 121.7(10) . . ? C04K C05I H05J 108.8 . . ? C04K C05I H05K 109.6 . . ? C04K C05I H05L 110.0 . . ? H05J C05I H05K 109.5 . . ? H05J C05I H05L 109.5 . . ? H05K C05I H05L 109.4 . . ? F1 C05J C04L 105.2(13) . . ? F3 C05J C04L 115.4(13) . . ? F3 C05J F1 105.9(13) . . ? F3 C05J F5 120.9(19) . . ? F5 C05J C04L 102.1(12) . . ? F5 C05J F1 106.0(13) . . ? F2 C05J C04L 102.4(17) . . ? F4 C05J C04L 119.5(16) . . ? F4 C05J F2 124(2) . . ? F4 C05J F6 92(2) . . ? F6 C05J C04L 105.0(16) . . ? F6 C05J F2 112.5(19) . . ? C04K C05L H05M 109.0 . . ? C04K C05L H05N 110.3 . . ? C04K C05L H05O 109.1 . . ? H05M C05L H05N 109.5 . . ? H05M C05L H05O 109.6 . . ? H05N C05L H05O 109.4 . . ? H16A C16 H16B 109.4 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C20 C16 H16A 111.2 . . ? C20 C16 H16B 118.2 . . ? C20 C16 H16C 98.3 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.6 . . ? H21B C21 H21C 109.5 . . ? C20 C21 H21A 103.9 . . ? C20 C21 H21B 120.2 . . ? C20 C21 H21C 103.7 . . ? C04Y C05T H05P 106.7 . . ? C04Y C05T H05Q 110.7 . . ? C04Y C05T H05R 110.9 . . ? H05P C05T H05Q 109.4 . . ? H05P C05T H05R 109.5 . . ? H05Q C05T H05R 109.5 . . ? C04K C05U H05S 110.5 . . ? C04K C05U H05T 110.5 . . ? C04K C05U H05U 107.4 . . ? H05S C05U H05T 109.5 . . ? H05S C05U H05U 109.5 . . ? H05T C05U H05U 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.4 . . ? H18B C18 H18C 109.5 . . ? C20 C18 H18A 112.4 . . ? C20 C18 H18B 124.8 . . ? C20 C18 H18C 88.6 . . ? C90 C76 C56 109.1(10) . . ? C90 C76 C51 97.1(18) . . ? C75 C76 C90 108.6(12) . . ? C75 C76 C52 112.1(13) . . ? C75 C76 C56 104.1(13) . . ? C52 C76 C90 112.8(11) . . ? C52 C76 C56 109.8(13) . . ? C15 C76 C90 118(2) . . ? C15 C76 C51 89(3) . . ? C15 C76 C53 114(3) . . ? C53 C76 C90 112.9(18) . . ? C53 C76 C51 123(3) . . ? H69A C69 H69B 109.5 . . ? H69A C69 H69C 109.4 . . ? H69B C69 H69C 109.5 . . ? C68 C69 H69A 107.9 . . ? C68 C69 H69B 110.8 . . ? C68 C69 H69C 109.6 . . ? O2 C12 H12 105.9 . . ? C48 C12 O2 110.2(16) . . ? C48 C12 H12 105.9 . . ? C49 C12 O2 100.8(14) . . ? C49 C12 H12 105.9 . . ? C49 C12 C48 126.5(19) . . ? C10 C13 C045 109.1(9) . . ? C11 C13 C045 109.6(9) . . ? C11 C13 C10 116.3(12) . . ? C14 C13 C045 109.4(10) . . ? C14 C13 C10 109.2(11) . . ? C14 C13 C11 102.9(11) . . ? C44 C13 C045 124(2) . . ? C44 C13 C46 97(3) . . ? C44 C13 C47 106(3) . . ? C46 C13 C045 101.8(18) . . ? C47 C13 C045 110(2) . . ? C47 C13 C46 119(4) . . ? C01P C020 C02U 122.5(6) . . ? C01P C020 H020 118.7 . . ? C02U C020 H020 118.7 . . ? O00O C021 C03F 114.9(6) . . ? O00W C021 O00O 129.2(6) . . ? O00W C021 C03F 115.8(7) . . ? O00P C022 C032 117.1(6) . . ? C028 C022 O00P 122.0(6) . . ? C028 C022 C032 120.9(6) . . ? C01L C023 C029 124.2(6) . . ? C01L C023 C030 114.8(7) . . ? C030 C023 C029 119.7(7) . . ? C05G C7 C86 97.4(11) . . ? C05G C7 C65 97.9(14) . . ? C6 C7 C05G 115.4(12) . . ? C6 C7 C86 111.0(16) . . ? C6 C7 C4 110.1(16) . . ? C4 C7 C05G 105.1(11) . . ? C4 C7 C86 117.3(15) . . ? C5 C7 C05G 117.6(11) . . ? C5 C7 C65 109.7(17) . . ? C5 C7 C3 118.9(16) . . ? C3 C7 C05G 115.3(11) . . ? C3 C7 C65 90.7(10) . . ? C01S C024 C01Y 115.1(6) . . ? C01S C024 H02Q 108.5 . . ? C01S C024 H02R 108.5 . . ? C01Y C024 H02Q 108.5 . . ? C01Y C024 H02R 108.5 . . ? H02Q C024 H02R 107.5 . . ? C01R C025 C01T 122.4(6) . . ? C03T C025 C01R 117.8(7) . . ? C03T C025 C01T 119.9(6) . . ? O00F C026 C02I 118.1(7) . . ? C01Z C026 O00F 118.5(7) . . ? C01Z C026 C02I 123.4(7) . . ? C02B C027 C02M 121.6(5) . . ? C02B C027 C036 119.3(6) . . ? C036 C027 C02M 119.0(6) . . ? C03R C028 C02E 118.4(7) . . ? C022 C028 C02E 122.2(6) . . ? C022 C028 C03R 119.3(7) . . ? C01Q C029 H02T 107.1 . . ? C01Q C029 H02U 107.1 . . ? C023 C029 C01Q 121.0(6) . . ? C023 C029 H02T 107.1 . . ? C023 C029 H02U 107.1 . . ? H02T C029 H02U 106.8 . . ? C023 C030 H030 119.1 . . ? C034 C030 C023 121.7(8) . . ? C034 C030 H030 119.1 . . ? C02H C31 C27 105.1(8) . . ? C02H C31 C28 105.3(8) . . ? C29 C31 C02H 113.1(8) . . ? C29 C31 C27 101.9(12) . . ? C29 C31 C30 113.6(13) . . ? C30 C31 C02H 113.0(9) . . ? C30 C31 C27 109.1(12) . . ? C19 C31 C02H 112.2(9) . . ? C19 C31 C28 105.0(12) . . ? C26 C31 C02H 106.0(9) . . ? C26 C31 C19 118.8(13) . . ? C26 C31 C28 108.8(13) . . ? C03V C031 C02J 123.4(7) . . ? C033 C031 C02J 118.0(6) . . ? C033 C031 C03V 118.3(8) . . ? C03G C032 C02W 120.6(7) . . ? C03G C032 C022 118.0(7) . . ? C022 C032 C02W 121.2(5) . . ? O00X C033 C031 117.9(7) . . ? C03X C033 O00X 119.8(8) . . ? C03X C033 C031 122.2(7) . . ? C030 C034 C04K 116.4(8) . . ? C039 C034 C04K 122.5(8) . . ? C039 C034 C030 120.9(7) . . ? C03B C035 C03Y 122.2(6) . . ? C04E C035 C03B 116.8(7) . . ? C04E C035 C03Y 120.5(6) . . ? C03N C036 C027 120.4(7) . . ? C03N C036 H036 119.8 . . ? C027 C036 H036 119.8 . . ? C01Z C037 H037 119.2 . . ? C01Z C037 C045 121.6(8) . . ? C045 C037 H037 119.2 . . ? C02U C37 C33 105.2(8) . . ? C02U C37 C35 108.6(9) . . ? C02U C37 C36 106.2(9) . . ? C33 C37 C35 102.5(12) . . ? C34 C37 C02U 117.4(9) . . ? C34 C37 C33 107.8(13) . . ? C34 C37 C35 113.9(12) . . ? C9 C37 C02U 106.5(10) . . ? C9 C37 C36 100.5(14) . . ? C32 C37 C02U 112.3(11) . . ? C32 C37 C9 112.7(17) . . ? C32 C37 C36 117.4(16) . . ? C02Q C038 H038 118.5 . . ? C03N C038 C02Q 123.1(7) . . ? C03N C038 H038 118.5 . . ? C02G C039 H039 119.9 . . ? C034 C039 C02G 120.2(8) . . ? C034 C039 H039 119.9 . . ? C03A C040 C83 122.3(8) . . ? C03T C040 C03A 117.3(7) . . ? C03T C040 C83 120.4(8) . . ? C04P C041 O012 120.1(8) . . ? C04P C041 C04R 123.2(8) . . ? C04R C041 O012 116.6(8) . . ? C02I C042 H042 118.2 . . ? C045 C042 C02I 123.5(8) . . ? C045 C042 H042 118.2 . . ? C38 C43 C03L 110.1(8) . . ? C40 C43 C03L 112.3(10) . . ? C40 C43 C38 107.5(11) . . ? C41 C43 C03L 103.7(9) . . ? C41 C43 C38 112.8(11) . . ? C41 C43 C40 110.4(11) . . ? C25 C43 C03L 100.2(14) . . ? C25 C43 C39 93.8(12) . . ? C39 C43 C03L 109.5(18) . . ? C42 C43 C03L 115.8(15) . . ? C42 C43 C25 107(2) . . ? C42 C43 C39 125(2) . . ? C03I C043 C03W 118.4(8) . . ? C03I C043 C89 120.2(8) . . ? C03W C043 C89 121.3(9) . . ? C03H C044 H044 118.9 . . ? C047 C044 C03H 122.2(7) . . ? C047 C044 H044 118.9 . . ? C05E C45 C71 117.0(14) . . ? C05E C45 C065 116.1(11) . . ? C065 C45 C71 126.8(14) . . ? C037 C045 C13 123.0(9) . . ? C042 C045 C13 119.4(9) . . ? C042 C045 C037 117.6(8) . . ? C03X C046 H04G 108.2 . . ? C03X C046 H04H 108.2 . . ? H04G C046 H04H 107.3 . . ? C94 C046 C03X 116.5(7) . . ? C94 C046 H04G 108.2 . . ? C94 C046 H04H 108.2 . . ? C04E C047 C044 116.6(7) . . ? C04E C047 C20 121.6(7) . . ? C044 C047 C20 121.4(8) . . ? C12 C48 H48A 108.5 . . ? C12 C48 H48B 101.8 . . ? C12 C48 H48C 117.6 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C12 C49 H49A 108.9 . . ? C12 C49 H49B 111.1 . . ? C12 C49 H49C 108.3 . . ? H49A C49 H49B 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C04O C050 H05V 110.2 . . ? C04O C050 H05W 111.2 . . ? C04O C050 H05X 106.8 . . ? H05V C050 H05W 109.5 . . ? H05V C050 H05X 109.5 . . ? H05W C050 H05X 109.5 . . ? C040 C83 C82 104.0(10) . . ? C040 C83 C8 110.0(18) . . ? C62 C83 C040 113.4(9) . . ? C62 C83 C80 120.9(12) . . ? C62 C83 C82 102.5(12) . . ? C80 C83 C040 109.2(9) . . ? C80 C83 C82 104.7(11) . . ? C81 C83 C040 111.0(19) . . ? C81 C83 C8 105(3) . . ? C63 C83 C040 88.7(18) . . ? C63 C83 C81 132(3) . . ? C63 C83 C8 108(3) . . ? C03M C053 H05Y 111.7 . . ? C03M C053 H 108.6 . . ? C03M C053 HA 108.2 . . ? H05Y C053 H 109.5 . . ? H05Y C053 HA 109.5 . . ? H C053 HA 109.4 . . ? C16 C20 C21 117.0(16) . . ? C16 C20 C047 114.2(11) . . ? C21 C20 C047 92.8(13) . . ? C18 C20 C16 121.8(17) . . ? C18 C20 C21 97.5(9) . . ? C18 C20 C047 108.7(12) . . ? C17 C20 C047 108.4(10) . . ? C17 C20 C22 124.0(13) . . ? C23 C20 C047 109.6(9) . . ? C23 C20 C17 105.3(12) . . ? C23 C20 C22 101.0(11) . . ? C22 C20 C047 107.8(9) . . ? C03M C057 H05Z 109.2 . . ? C03M C057 HB 109.0 . . ? C03M C057 HC 110.2 . . ? H05Z C057 HB 109.4 . . ? H05Z C057 HC 109.5 . . ? HB C057 HC 109.5 . . ? C04O C058 H05 108.6 . . ? C04O C058 HD 110.6 . . ? C04O C058 HE 109.3 . . ? H05 C058 HD 109.5 . . ? H05 C058 HE 109.4 . . ? HD C058 HE 109.4 . . ? C04Y C061 H06A 108.1 . . ? C04Y C061 H06B 109.9 . . ? C04Y C061 H06C 110.4 . . ? H06A C061 H06B 109.5 . . ? H06A C061 H06C 109.5 . . ? H06B C061 H06C 109.5 . . ? O1 C68 H68 97.2 . . ? O1 C68 C77 119.8(11) . . ? C69 C68 O1 113.0(10) . . ? C69 C68 H68 97.2 . . ? C69 C68 C77 122.7(15) . . ? C77 C68 H68 97.2 . . ? C68 C77 H77A 107.0 . . ? C68 C77 H77B 109.0 . . ? C68 C77 H77C 112.4 . . ? H77A C77 H77B 109.5 . . ? H77A C77 H77C 109.4 . . ? H77B C77 H77C 109.4 . . ? C58 C64 C2 106.8(9) . . ? C58 C64 C60 111.4(11) . . ? C58 C64 C66 108.5(12) . . ? C60 C64 C2 107.9(10) . . ? C60 C64 C66 109.2(10) . . ? C66 C64 C2 113.0(11) . . ? C61 C64 C2 104(3) . . ? C61 C64 C1 91.7(11) . . ? C61 C64 C67 146(5) . . ? C1 C64 C2 88.8(10) . . ? C67 C64 C2 109(4) . . ? C67 C64 C1 98(4) . . ? C04R C065 H065 117.7 . . ? C45 C065 C04R 124.7(12) . . ? C45 C065 H065 117.7 . . ? C91 C90 C76 116.2(9) . . ? C91 C90 C95 120.0 . . ? C95 C90 C76 123.8(9) . . ? C90 C91 H91 120.0 . . ? C92 C91 C90 120.0 . . ? C92 C91 H91 120.0 . . ? C91 C92 C05A 118.9(8) . . ? C93 C92 C05A 120.8(8) . . ? C93 C92 C91 120.0 . . ? O01E C93 C92 118.3(8) . . ? O01E C93 C94 121.7(8) . . ? C92 C93 C94 120.0 . . ? C93 C94 C046 121.5(7) . . ? C93 C94 C95 120.0 . . ? C95 C94 C046 117.4(7) . . ? C90 C95 H95 120.0 . . ? C94 C95 C90 120.0 . . ? C94 C95 H95 120.0 . . ? C71 C24 H24A 108.0 . . ? C71 C24 H24B 127.5 . . ? C71 C24 H24C 90.8 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C76 C75 H75A 106.3 . . ? C76 C75 H75B 111.5 . . ? C76 C75 H75C 110.7 . . ? H75A C75 H75B 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.4 . . ? C83 C62 H62A 107.4 . . ? C83 C62 H62B 110.3 . . ? C83 C62 H62C 110.6 . . ? H62A C62 H62B 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C83 C80 H80A 108.3 . . ? C83 C80 H80B 111.4 . . ? C83 C80 H80C 108.7 . . ? H80A C80 H80B 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C13 C10 H10A 112.0 . . ? C13 C10 H10B 106.3 . . ? C13 C10 H10C 110.0 . . ? H10A C10 H10B 109.4 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C13 C11 H11A 102.5 . . ? C13 C11 H11B 109.7 . . ? C13 C11 H11C 116.0 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.4 . . ? C13 C14 H14A 107.0 . . ? C13 C14 H14B 110.3 . . ? C13 C14 H14C 111.1 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.4 . . ? C83 C82 H82A 109.3 . . ? C83 C82 H82B 109.4 . . ? C83 C82 H82C 109.6 . . ? H82A C82 H82B 109.4 . . ? H82A C82 H82C 109.6 . . ? H82B C82 H82C 109.6 . . ? C7 C6 H6A 92.7 . . ? C7 C6 H6B 116.4 . . ? C7 C6 H6C 117.7 . . ? H6A C6 H6B 109.6 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.4 . . ? C7 C86 H86A 92.3 . . ? C7 C86 H86B 105.9 . . ? C7 C86 H86C 128.4 . . ? H86A C86 H86B 109.5 . . ? H86A C86 H86C 109.4 . . ? H86B C86 H86C 109.5 . . ? C7 C4 H4A 107.1 . . ? C7 C4 H4B 109.8 . . ? C7 C4 H4C 111.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.4 . . ? H4B C4 H4C 109.5 . . ? C31 C27 H27A 107.1 . . ? C31 C27 H27B 111.0 . . ? C31 C27 H27C 110.2 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C31 C29 H29A 106.9 . . ? C31 C29 H29B 110.2 . . ? C31 C29 H29C 111.3 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C30 H30A 110.5 . . ? C31 C30 H30B 111.3 . . ? C31 C30 H30C 106.9 . . ? H30A C30 H30B 109.4 . . ? H30A C30 H30C 109.3 . . ? H30B C30 H30C 109.4 . . ? C37 C33 H33A 108.2 . . ? C37 C33 H33B 110.3 . . ? C37 C33 H33C 109.9 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.3 . . ? C37 C34 H34A 109.2 . . ? C37 C34 H34B 109.6 . . ? C37 C34 H34C 109.6 . . ? H34A C34 H34B 109.4 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C37 C35 H35A 108.3 . . ? C37 C35 H35B 108.4 . . ? C37 C35 H35C 111.7 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.4 . . ? C43 C38 H38A 109.8 . . ? C43 C38 H38B 109.8 . . ? C43 C38 H38C 108.9 . . ? H38A C38 H38B 109.4 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.4 . . ? C43 C40 H40A 109.8 . . ? C43 C40 H40B 108.5 . . ? C43 C40 H40C 110.3 . . ? H40A C40 H40B 109.4 . . ? H40A C40 H40C 109.4 . . ? H40B C40 H40C 109.5 . . ? C43 C41 H41A 108.0 . . ? C43 C41 H41B 112.1 . . ? C43 C41 H41C 108.3 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C71 C50 H50A 106.3 . . ? C71 C50 H50B 110.2 . . ? C71 C50 H50C 111.9 . . ? H50A C50 H50B 109.4 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C76 C52 H52A 110.8 . . ? C76 C52 H52B 109.2 . . ? C76 C52 H52C 108.4 . . ? H52A C52 H52B 109.4 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C71 C54 H54A 101.5 . . ? C71 C54 H54B 116.8 . . ? C71 C54 H54C 109.9 . . ? H54A C54 H54B 109.4 . . ? H54A C54 H54C 109.4 . . ? H54B C54 H54C 109.5 . . ? C76 C56 H56A 107.4 . . ? C76 C56 H56B 107.5 . . ? C76 C56 H56C 113.4 . . ? H56A C56 H56B 109.4 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C64 C58 H58A 106.3 . . ? C64 C58 H58B 109.2 . . ? C64 C58 H58C 112.7 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C64 C60 H60A 109.2 . . ? C64 C60 H60B 110.4 . . ? C64 C60 H60C 108.6 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.6 . . ? C64 C66 H66A 109.0 . . ? C64 C66 H66B 109.9 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66B 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.4 . . ? C83 C81 H81A 100.2 . . ? C83 C81 H81B 106.9 . . ? C83 C81 H81C 120.5 . . ? H81A C81 H81B 109.5 . . ? H81A C81 H81C 109.6 . . ? H81B C81 H81C 109.5 . . ? C71 C73 H73A 125.2 . . ? C71 C73 H73B 109.2 . . ? C71 C73 H73C 92.2 . . ? H73A C73 H73B 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.4 . . ? C71 C74 H74A 92.4 . . ? C71 C74 H74B 114.7 . . ? C71 C74 H74C 119.8 . . ? H74A C74 H74B 109.4 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C76 C15 H15A 94.2 . . ? C76 C15 H15B 117.0 . . ? C76 C15 H15C 115.9 . . ? H15A C15 H15B 109.4 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C37 C9 H9A 108.7 . . ? C37 C9 H9B 108.0 . . ? C37 C9 H9C 111.8 . . ? H9A C9 H9B 109.4 . . ? H9A C9 H9C 109.4 . . ? H9B C9 H9C 109.5 . . ? C83 C8 H8A 106.6 . . ? C83 C8 H8B 105.3 . . ? C83 C8 H8C 116.3 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C65 H65A 84.5 . . ? C7 C65 H65B 131.3 . . ? C7 C65 H65C 108.8 . . ? H65A C65 H65B 109.4 . . ? H65A C65 H65C 109.4 . . ? H65B C65 H65C 109.5 . . ? C31 C19 H19A 105.7 . . ? C31 C19 H19B 110.7 . . ? C31 C19 H19C 111.9 . . ? H19A C19 H19B 109.4 . . ? H19A C19 H19C 109.4 . . ? H19B C19 H19C 109.5 . . ? C7 C5 H5A 103.8 . . ? C7 C5 H5B 109.9 . . ? C7 C5 H5C 114.8 . . ? H5A C5 H5B 109.4 . . ? H5A C5 H5C 109.4 . . ? H5B C5 H5C 109.3 . . ? C7 C3 H3A 84.4 . . ? C7 C3 H3B 127.3 . . ? C7 C3 H3C 112.9 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.4 . . ? C83 C63 H63A 110.6 . . ? C83 C63 H63B 108.4 . . ? C83 C63 H63C 109.3 . . ? H63A C63 H63B 109.4 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.6 . . ? C43 C25 H25A 110.8 . . ? C43 C25 H25B 110.9 . . ? C43 C25 H25C 106.8 . . ? H25A C25 H25B 109.4 . . ? H25A C25 H25C 109.4 . . ? H25B C25 H25C 109.5 . . ? C31 C26 H26A 112.4 . . ? C31 C26 H26B 109.6 . . ? C31 C26 H26C 106.4 . . ? H26A C26 H26B 109.4 . . ? H26A C26 H26C 109.3 . . ? H26B C26 H26C 109.5 . . ? C31 C28 H28A 108.0 . . ? C31 C28 H28B 109.8 . . ? C31 C28 H28C 110.6 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C37 C32 H32A 108.4 . . ? C37 C32 H32B 109.7 . . ? C37 C32 H32C 110.3 . . ? H32A C32 H32B 109.4 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.6 . . ? C37 C36 H36A 110.5 . . ? C37 C36 H36B 109.4 . . ? C37 C36 H36C 108.4 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C43 C39 H39A 108.5 . . ? C43 C39 H39B 109.7 . . ? C43 C39 H39C 110.3 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C43 C42 H42A 107.6 . . ? C43 C42 H42B 113.2 . . ? C43 C42 H42C 107.6 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C13 C44 H44A 105.5 . . ? C13 C44 H44B 113.3 . . ? C13 C44 H44C 109.6 . . ? H44A C44 H44B 109.4 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C13 C46 H46A 109.0 . . ? C13 C46 H46B 106.0 . . ? C13 C46 H46C 113.4 . . ? H46A C46 H46B 109.4 . . ? H46A C46 H46C 109.4 . . ? H46B C46 H46C 109.5 . . ? C13 C47 H47A 131.0 . . ? C13 C47 H47B 93.9 . . ? C13 C47 H47C 101.6 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C76 C51 H51A 97.9 . . ? C76 C51 H51B 105.5 . . ? C76 C51 H51C 124.0 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C76 C53 H53A 107.3 . . ? C76 C53 H53B 110.6 . . ? C76 C53 H53C 110.6 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.4 . . ? H53B C53 H53C 109.5 . . ? C71 C55 H55A 91.6 . . ? C71 C55 H55B 93.9 . . ? C71 C55 H55C 139.9 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C64 C61 H61A 76.8 . . ? C64 C61 H61B 105.3 . . ? C64 C61 H61C 139.5 . . ? H61A C61 H61B 109.4 . . ? H61A C61 H61C 109.4 . . ? H61B C61 H61C 109.5 . . ? C64 C1 H1A 109.8 . . ? C64 C1 H1B 116.5 . . ? C64 C1 H1C 101.7 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.4 . . ? H1B C1 H1C 109.5 . . ? C64 C67 H67A 104.5 . . ? C64 C67 H67B 123.3 . . ? C64 C67 H67C 99.9 . . ? H67A C67 H67B 109.4 . . ? H67A C67 H67C 109.4 . . ? H67B C67 H67C 109.4 . . ? H04I C04I H04J 109.6 . . ? H04I C04I H04K 109.4 . . ? H04J C04I H04K 109.3 . . ? C04X C04I H04I 108.4 . . ? C04X C04I H04J 109.1 . . ? C04X C04I H04K 111.1 . . ? N04Z C04X C04I 179.5(15) . . ? N58 C57 C59 177(2) . . ? C57 C59 H59A 108.5 . . ? C57 C59 H59B 109.5 . . ? C57 C59 H59C 110.3 . . ? H59A C59 H59B 109.6 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.4 . . ? C20 C17 H17A 99.2 . . ? C20 C17 H17B 133.7 . . ? C20 C17 H17C 93.4 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.4 . . ? H17B C17 H17C 109.4 . . ? C20 C23 H23A 111.9 . . ? C20 C23 H23B 118.0 . . ? C20 C23 H23C 97.7 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.4 . . ? H23B C23 H23C 109.5 . . ? C20 C22 H22A 115.1 . . ? C20 C22 H22B 99.4 . . ? C20 C22 H22C 113.4 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.4 . . ? H22B C22 H22C 109.4 . . ? C89 C84 H84A 111.2 . . ? C89 C84 H84B 108.5 . . ? C89 C84 H84C 108.7 . . ? H84A C84 H84B 109.5 . . ? H84A C84 H84C 109.4 . . ? H84B C84 H84C 109.5 . . ? C89 C72 H72A 105.9 . . ? C89 C72 H72B 113.1 . . ? C89 C72 H72C 109.4 . . ? H72A C72 H72B 109.5 . . ? H72A C72 H72C 109.4 . . ? H72B C72 H72C 109.5 . . ? C89 C70 H70A 110.1 . . ? C89 C70 H70B 106.3 . . ? C89 C70 H70C 112.0 . . ? H70A C70 H70B 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C101 C85 H85A 109.5 . . ? C101 C85 H85B 109.5 . . ? C101 C85 H85C 109.5 . . ? H85A C85 H85B 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C101 C78 H78A 109.5 . . ? C101 C78 H78B 109.5 . . ? C101 C78 H78C 109.5 . . ? H78A C78 H78B 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C101 C79 H79A 109.5 . . ? C101 C79 H79B 109.5 . . ? C101 C79 H79C 109.5 . . ? H79A C79 H79B 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti01 Ti02 O00G Ti03 175.4(4) . . . . ? Ti01 Ti02 O00G Ti05 12.63(17) . . . . ? Ti01 Ti02 O00R C01F 44.3(13) . . . . ? Ti01 O00A C01G O00S 176.1(5) 2_655 . . . ? Ti01 O00A C01G C01B -1.7(6) 2_655 . . . ? Ti01 O00F C026 C01Z 108.1(7) . . . . ? Ti01 O00F C026 C02I -72.5(8) . . . . ? Ti01 O00H C01R C01Y -63.3(7) . . . . ? Ti01 O00H C01R C025 115.8(5) . . . . ? Ti01 O00M C01O C01S 101.1(7) . . . . ? Ti01 O00M C01O C02V -77.1(9) . . . . ? Ti01 O009 C01B O00C -177.7(5) 2_655 . . . ? Ti01 O009 C01B C01G 4.8(6) 2_655 . . . ? Ti02 Ti01 O00B Ti05 -154.0(5) . . . . ? Ti02 Ti01 O00F C026 -97.0(6) . . . . ? Ti02 Ti01 O00M C01O -122.0(6) . . . . ? Ti02 Ti05 O00P C022 163.8(5) . . . . ? Ti02 Ti05 O2 C12 74.1(18) . . . . ? Ti02 O00H C01R C01Y 107.7(6) . . . . ? Ti02 O00H C01R C025 -73.3(6) . . . . ? Ti02 O00R C01F C01N -56.1(14) . . . . ? Ti02 O00R C01F C02C 120.8(11) . . . . ? Ti02 O00W C021 O00O -1.0(11) . . . . ? Ti02 O00W C021 C03F 176.6(5) . . . . ? Ti03 Ti05 O00P C022 -122.8(5) . . . . ? Ti03 Ti05 O2 C12 -47.1(18) . . . . ? Ti03 O00E C01I O00D 176.0(5) . . . . ? Ti03 O00E C01I C01C -6.4(7) . . . . ? Ti03 O00K C02T C02N 101.7(7) . . . . ? Ti03 O00K C02T C03Q -80.2(8) . . . . ? Ti03 O00N C01C O00J -177.1(5) . . . . ? Ti03 O00N C01C C01I 3.1(7) . . . . ? Ti03 O00Q C01J C01H 123.1(6) . . . . ? Ti03 O00Q C01J C01Q -59.5(9) . . . . ? Ti03 O00T C01L C02G 101.5(8) . . . . ? Ti03 O00T C01L C023 -75.5(9) . . . . ? Ti04 Ti07 O00L C01K -119.6(5) . . . . ? Ti04 Ti07 O1 C68 -32(2) . . . . ? Ti04 O00D C01I O00E 173.4(5) . . . . ? Ti04 O00D C01I C01C -4.3(6) . . . . ? Ti04 O00J C01C O00N -176.2(5) . . . . ? Ti04 O00J C01C C01I 3.6(7) . . . . ? Ti04 O00Y C03B C03H 125.7(7) . . . . ? Ti04 O00Y C03B C035 -58.4(10) . . . . ? Ti04 O00Z C02B C02Q -76.8(8) . . . . ? Ti04 O00Z C02B C027 99.5(7) . . . . ? Ti04 O010 C02R C02P 104.6(9) . . . . ? Ti04 O010 C02R C03J -75.3(10) . . . . ? Ti05 Ti02 O00G Ti03 162.8(5) . . . . ? Ti05 Ti02 O00R C01F -122.1(11) . . . . ? Ti05 Ti03 O00G Ti02 -162.1(5) . . . . ? Ti05 Ti03 O00Q C01J -97.0(6) . . . . ? Ti05 Ti03 O00T C01L -122.1(6) . . . . ? Ti05 O00K C02T C02N -77.8(8) . . . . ? Ti05 O00K C02T C03Q 100.2(7) . . . . ? Ti05 O00O C021 O00W -8.8(12) . . . . ? Ti05 O00O C021 C03F 173.7(5) . . . . ? Ti05 O00P C022 C028 -96.0(7) . . . . ? Ti05 O00P C022 C032 87.0(7) . . . . ? Ti05 O2 C12 C48 129.4(18) . . . . ? Ti05 O2 C12 C49 -95(2) . . . . ? Ti06 Ti08 O00V Ti04 166.5(4) . . . . ? Ti06 Ti08 O00V Ti07 14.00(19) . . . . ? Ti06 Ti08 O018 C02Y 35.3(18) . . . . ? Ti06 O00C C01B O009 -176.7(5) . . . . ? Ti06 O00C C01B C01G 0.8(6) . . . . ? Ti06 O00S C01G O00A 178.4(5) . . . . ? Ti06 O00S C01G C01B -3.8(7) . . . . ? Ti06 O00X C033 C03X -70.6(9) . . . . ? Ti06 O00X C033 C031 112.2(7) . . . . ? Ti06 O01E C93 C92 102.1(8) . . . . ? Ti06 O01E C93 C94 -79.2(9) . . . . ? Ti06 O012 C041 C04P 109.2(9) . . . . ? Ti06 O012 C041 C04R -67.9(9) . . . . ? Ti07 Ti04 O00V Ti08 -151.4(6) . . . . ? Ti07 Ti04 O00Y C03B -94.2(6) . . . . ? Ti07 Ti04 O010 C02R -126.0(8) . . . . ? Ti07 Ti08 O00V Ti04 152.5(6) . . . . ? Ti07 Ti08 O018 C02Y -122.2(16) . . . . ? Ti07 O00L C01K C01P 84.8(7) . . . . ? Ti07 O00L C01K C01X -97.4(6) . . . . ? Ti07 O00Z C02B C02Q 102.5(7) . . . . ? Ti07 O00Z C02B C027 -81.2(8) . . . . ? Ti07 O1 C68 C69 -93(3) . . . . ? Ti07 O1 C68 C77 110(2) . . . . ? Ti07 O01A C04L O01M -9.6(17) . . . . ? Ti07 O01A C04L C05J 160.2(8) . . . . ? Ti08 Ti06 O00U Ti07 -146.0(5) . . . . ? Ti08 Ti06 O00X C033 -98.1(6) . . . . ? Ti08 Ti06 O01E C93 -122.4(9) . . . . ? Ti08 Ti07 O00L C01K 166.5(4) . . . . ? Ti08 Ti07 O1 C68 83.1(19) . . . . ? Ti08 O01M C04L O01A -7.9(16) . . . . ? Ti08 O01M C04L C05J -177.7(8) . . . . ? Ti08 O012 C041 C04P -72.6(9) . . . . ? Ti08 O012 C041 C04R 110.4(8) . . . . ? Ti08 O018 C02Y C02X 127.0(15) . . . . ? Ti08 O018 C02Y C03Z -50(2) . . . . ? F011 C03F C021 O00O 166.5(7) . . . . ? F011 C03F C021 O00W -11.4(11) . . . . ? F015 C03F C021 O00O 45.7(10) . . . . ? F015 C03F C021 O00W -132.2(7) . . . . ? F016 C03F C021 O00O -68.4(9) . . . . ? F016 C03F C021 O00W 113.7(8) . . . . ? O00A Ti01 O00B Ti02 -10.4(4) 2_655 . . . ? O00A Ti01 O00B Ti05 -164.4(3) 2_655 . . . ? O00A Ti01 O00F C026 117.5(6) 2_655 . . . ? O00A Ti01 O00M C01O -4.4(7) 2_655 . . . ? O00B Ti01 O00F C026 -76.1(6) . . . . ? O00B Ti01 O00M C01O -161.1(6) . . . . ? O00B Ti02 O00G Ti03 175.3(4) . . . . ? O00B Ti02 O00G Ti05 12.51(14) . . . . ? O00B Ti02 O00R C01F 12.4(17) . . . . ? O00B Ti05 O00P C022 126.3(6) . . . . ? O00B Ti05 O2 C12 106.0(18) . . . . ? O00C Ti06 O00U Ti07 140.3(4) . . . . ? O00C Ti06 O00U Ti08 -73.66(19) . . . . ? O00C Ti06 O00X C033 -170.1(6) . . . . ? O00C Ti06 O01E C93 3.0(17) . . . . ? O00C C01B C01G O00A -179.8(5) . . . . ? O00C C01B C01G O00S 2.2(8) . . . . ? O00D Ti04 O00V Ti07 -90.49(19) . . . . ? O00D Ti04 O00V Ti08 118.1(5) . . . . ? O00D Ti04 O00Y C03B -179.3(8) . . . . ? O00D Ti04 O010 C02R -2.5(13) . . . . ? O00E Ti03 O00G Ti02 109.3(4) . . . . ? O00E Ti03 O00G Ti05 -88.52(17) . . . . ? O00E Ti03 O00Q C01J -177.6(6) . . . . ? O00E Ti03 O00T C01L 2.3(11) . . . . ? O00F Ti01 O00B Ti02 -158.02(17) . . . . ? O00F Ti01 O00B Ti05 48.0(4) . . . . ? O00F Ti01 O00M C01O 91.7(7) . . . . ? O00G Ti02 O00R C01F -121.1(12) . . . . ? O00G Ti03 O00Q C01J -91.8(6) . . . . ? O00G Ti03 O00T C01L -161.6(6) . . . . ? O00G Ti05 O00P C022 -157.0(5) . . . . ? O00G Ti05 O2 C12 9(2) . . . . ? O00H Ti01 O00B Ti02 16.09(15) . . . . ? O00H Ti01 O00B Ti05 -137.9(4) . . . . ? O00H Ti01 O00M C01O -86.5(7) . . . . ? O00H Ti02 O00G Ti03 141.5(4) . . . . ? O00H Ti02 O00G Ti05 -21.3(4) . . . . ? O00H Ti02 O00R C01F 69.9(12) . . . . ? O00H C01R C01Y C03A 178.5(6) . . . . ? O00H C01R C01Y C024 -1.0(10) . . . . ? O00H C01R C025 C01T -2.0(9) . . . . ? O00H C01R C025 C03T 178.1(6) . . . . ? O00I Ti02 O00G Ti03 -99.1(4) . . . . ? O00I Ti02 O00G Ti05 98.11(16) . . . . ? O00I Ti02 O00R C01F -33.3(12) . . . . ? O00J Ti04 O00V Ti07 -36.1(5) . . . . ? O00J Ti04 O00V Ti08 172.5(4) . . . . ? O00J Ti04 O00Y C03B 103.8(6) . . . . ? O00J Ti04 O010 C02R -6.4(8) . . . . ? O00J C01C C01I O00D 0.5(8) . . . . ? O00J C01C C01I O00E -177.5(5) . . . . ? O00K Ti03 O00G Ti02 -157.7(5) . . . . ? O00K Ti03 O00G Ti05 4.49(15) . . . . ? O00K Ti03 O00T C01L -88.2(7) . . . . ? O00K Ti05 O00P C022 -83.1(6) . . . . ? O00K Ti05 O2 C12 -62.7(18) . . . . ? O00K C02T C03Q C03D 8.0(12) . . . . ? O00K C02T C03Q C03E -173.5(7) . . . . ? O00L Ti07 O1 C68 -147.4(19) . . . . ? O00L C01K C01P C02M -2.1(9) . . . . ? O00L C01K C01P C020 176.4(6) . . . . ? O00L C01K C01X C02J -0.4(9) . . . . ? O00L C01K C01X C02K -174.0(6) . . . . ? O00M Ti01 O00B Ti02 105.14(18) . . . . ? O00M Ti01 O00B Ti05 -48.8(4) . . . . ? O00M Ti01 O00F C026 28.9(7) . . . . ? O00M C01O C01S C03I 177.4(6) . . . . ? O00M C01O C01S C024 -2.7(9) . . . . ? O00M C01O C02V C02L 9.0(10) . . . . ? O00M C01O C02V C03W -177.4(6) . . . . ? O00N Ti03 O00G Ti02 161.5(4) . . . . ? O00N Ti03 O00G Ti05 -36.3(4) . . . . ? O00N Ti03 O00Q C01J 105.5(6) . . . . ? O00N Ti03 O00T C01L -3.4(7) . . . . ? O00N C01C C01I O00D -179.7(5) . . . . ? O00N C01C C01I O00E 2.3(8) . . . . ? O00O Ti05 O2 C12 21.8(18) . . . . ? O00P Ti05 O2 C12 -158.7(18) . . . . ? O00P C022 C028 C02E -0.3(10) . . . . ? O00P C022 C028 C03R -176.7(6) . . . . ? O00P C022 C032 C02W -4.9(9) . . . . ? O00P C022 C032 C03G 179.2(6) . . . . ? O00Q Ti03 O00G Ti02 23.1(5) . . . . ? O00Q Ti03 O00G Ti05 -174.80(17) . . . . ? O00Q Ti03 O00T C01L 93.4(7) . . . . ? O00Q C01J C01Q C01W -179.8(6) . . . . ? O00Q C01J C01Q C029 -10.3(10) . . . . ? O00R Ti02 O00G Ti03 -16.5(5) . . . . ? O00R Ti02 O00G Ti05 -179.31(16) . . . . ? O00R C01F C01N C01T 11.2(9) . . . . ? O00R C01F C01N C02D -174.1(5) . . . . ? O00R C01F C02C C01V -11.1(9) . . . . ? O00R C01F C02C C02S 174.1(5) . . . . ? O00S Ti06 O00U Ti07 -157.5(3) . . . . ? O00S Ti06 O00U Ti08 -11.5(5) . . . . ? O00S Ti06 O00X C033 113.4(6) . . . . ? O00S Ti06 O01E C93 -4.1(9) . . . . ? O00T Ti03 O00G Ti02 -74.8(4) . . . . ? O00T Ti03 O00G Ti05 87.4(2) . . . . ? O00T Ti03 O00Q C01J 17.4(6) . . . . ? O00T C01L C02G C03D -4.1(11) . . . . ? O00T C01L C02G C039 -179.3(6) . . . . ? O00T C01L C023 C029 12.6(11) . . . . ? O00T C01L C023 C030 179.4(6) . . . . ? O00U Ti06 O00X C033 -79.7(6) . . . . ? O00U Ti06 O01E C93 -161.0(9) . . . . ? O00U Ti07 O00L C01K 129.6(5) . . . . ? O00U Ti07 O1 C68 116.4(19) . . . . ? O00U Ti08 O00V Ti04 167.7(5) . . . . ? O00U Ti08 O00V Ti07 15.21(16) . . . . ? O00U Ti08 O018 C02Y -5(2) . . . . ? O00V Ti04 O00Y C03B -91.7(6) . . . . ? O00V Ti04 O010 C02R -165.0(8) . . . . ? O00V Ti07 O00L C01K -154.4(5) . . . . ? O00V Ti07 O1 C68 25(2) . . . . ? O00V Ti08 O018 C02Y -125.2(17) . . . . ? O00W Ti02 O00G Ti03 75.1(4) . . . . ? O00W Ti02 O00G Ti05 -87.71(17) . . . . ? O00W Ti02 O00R C01F 153.5(12) . . . . ? O00X Ti06 O00U Ti07 54.0(4) . . . . ? O00X Ti06 O00U Ti08 -160.00(19) . . . . ? O00X Ti06 O01E C93 93.5(9) . . . . ? O00Y Ti04 O00V Ti07 -177.45(19) . . . . ? O00Y Ti04 O00V Ti08 31.1(5) . . . . ? O00Y Ti04 O010 C02R 90.9(8) . . . . ? O00Y C03B C03H C02Z 4.4(12) . . . . ? O00Y C03B C03H C044 178.5(7) . . . . ? O00Y C03B C035 C03Y -5.6(12) . . . . ? O00Y C03B C035 C04E -177.8(7) . . . . ? O00Z Ti04 O00V Ti07 2.16(16) . . . . ? O00Z Ti04 O00V Ti08 -149.3(5) . . . . ? O00Z Ti04 O010 C02R -91.4(8) . . . . ? O00Z Ti07 O00L C01K -80.3(5) . . . . ? O00Z Ti07 O1 C68 -51.3(19) . . . . ? O00Z C02B C02Q C02O -2.0(12) . . . . ? O00Z C02B C02Q C038 -179.4(7) . . . . ? O00Z C02B C027 C02M -0.4(10) . . . . ? O00Z C02B C027 C036 -179.4(6) . . . . ? O1 Ti07 O00L C01K 22.6(5) . . . . ? O01A Ti07 O1 C68 33.2(19) . . . . ? O01A C04L C05J F1 158.3(13) . . . . ? O01A C04L C05J F3 -85.3(19) . . . . ? O01A C04L C05J F5 47.8(16) . . . . ? O01A C04L C05J F2 -128.7(16) . . . . ? O01A C04L C05J F4 12(3) . . . . ? O01A C04L C05J F6 114(2) . . . . ? O01E Ti06 O00U Ti07 -43.5(4) . . . . ? O01E Ti06 O00U Ti08 102.5(3) . . . . ? O01E Ti06 O00X C033 24.1(6) . . . . ? O01E C93 C94 C046 13.4(6) . . . . ? O01E C93 C94 C95 -178.7(5) . . . . ? O01M Ti08 O00V Ti04 60.8(5) . . . . ? O01M Ti08 O00V Ti07 -91.7(3) . . . . ? O01M Ti08 O018 C02Y 148.6(17) . . . . ? O01M C04L C05J F1 -30.4(17) . . . . ? O01M C04L C05J F3 85.9(19) . . . . ? O01M C04L C05J F5 -140.9(12) . . . . ? O01M C04L C05J F2 42.6(18) . . . . ? O01M C04L C05J F4 -176(2) . . . . ? O01M C04L C05J F6 -75(2) . . . . ? O2 Ti05 O00P C022 18.5(6) . . . . ? O009 Ti01 O00B Ti02 -72.28(17) 2_655 . . . ? O009 Ti01 O00B Ti05 133.8(4) 2_655 . . . ? O009 Ti01 O00F C026 -166.6(6) 2_655 . . . ? O009 Ti01 O00M C01O 9.2(11) 2_655 . . . ? O009 C01B C01G O00A -2.0(8) . . . . ? O009 C01B C01G O00S 180.0(5) . . . . ? O010 Ti04 O00V Ti07 84.8(2) . . . . ? O010 Ti04 O00V Ti08 -66.7(5) . . . . ? O010 Ti04 O00Y C03B 16.6(6) . . . . ? O010 C02R C03J C03U -176.2(6) . . . . ? O010 C02R C03J C03Y 15.3(11) . . . . ? O012 Ti06 O00U Ti07 -131.9(4) . . . . ? O012 Ti06 O00U Ti08 14.10(19) . . . . ? O012 Ti06 O01E C93 -86.6(9) . . . . ? O012 Ti08 O00V Ti04 134.1(5) . . . . ? O012 Ti08 O00V Ti07 -18.4(4) . . . . ? O012 Ti08 O018 C02Y 63.1(17) . . . . ? O014 Ti08 O00V Ti04 -109.0(5) . . . . ? O014 Ti08 O00V Ti07 98.53(18) . . . . ? O014 Ti08 O018 C02Y -39.7(17) . . . . ? O018 Ti08 O00V Ti04 -29.5(6) . . . . ? O018 Ti08 O00V Ti07 178.1(2) . . . . ? O018 C02Y C03Z C04A 8.2(10) . . . . ? O018 C02Y C03Z C04N -175.0(7) . . . . ? C71 C45 C065 C04R 174.2(13) . . . . ? C01F C01N C01T C025 -77.0(8) . . . . ? C01F C01N C02D C02H -1.6(10) . . . . ? C01F C02C C02S C02H 1.4(9) . . . . ? C01H C01J C01Q C01W -2.5(11) . . . . ? C01H C01J C01Q C029 167.0(7) . . . . ? C01H C01U C02A C01W -0.8(11) . . . . ? C01H C01U C02A C03M -177.5(7) . . . . ? C01H C01V C02C C01F 92.2(7) . . . . ? C01H C01V C02C C02S -93.3(7) . . . . ? C01J C01H C01U C02A -0.4(11) . . . . ? C01J C01H C01V C02C -142.1(6) . . . . ? C01J C01Q C01W C02A 1.3(11) . . . . ? C01J C01Q C029 C023 96.9(8) . . . . ? C01K C01P C02M C027 -91.9(7) . . . . ? C01K C01P C020 C02U 1.5(11) . . . . ? C01K C01X C02J C031 105.4(7) . . . . ? C01K C01X C02K C02U -6.4(11) . . . . ? C01L C02G C03D C03Q -86.5(9) . . . . ? C01L C02G C039 C034 -1.4(12) . . . . ? C01L C023 C029 C01Q -62.6(10) . . . . ? C01L C023 C030 C034 1.0(11) . . . . ? C01N C01F C02C C01V 165.6(5) . . . . ? C01N C01F C02C C02S -9.1(9) . . . . ? C01N C01T C025 C01R 105.5(7) . . . . ? C01N C01T C025 C03T -74.6(8) . . . . ? C01N C02D C02H C02S -5.4(11) . . . . ? C01N C02D C02H C31 177.1(7) . . . . ? C01O C01S C03I C043 2.2(11) . . . . ? C01O C01S C024 C01Y -88.1(8) . . . . ? C01O C02V C03W C043 -2.5(11) . . . . ? C01P C01K C01X C02J 177.3(6) . . . . ? C01P C01K C01X C02K 3.7(10) . . . . ? C01P C02M C027 C02B 97.9(7) . . . . ? C01P C02M C027 C036 -83.1(7) . . . . ? C01Q C01W C02A C01U 0.2(11) . . . . ? C01Q C01W C02A C03M 176.9(8) . . . . ? C01R C01Y C03A C040 3.8(12) . . . . ? C01R C01Y C024 C01S 95.3(9) . . . . ? C01S C01O C02V C02L -169.0(6) . . . . ? C01S C01O C02V C03W 4.6(10) . . . . ? C01S C03I C043 C03W -0.4(12) . . . . ? C01S C03I C043 C89 -175.8(8) . . . . ? C01T C01N C02D C02H 173.1(7) . . . . ? C01U C01H C01J O00Q 179.4(6) . . . . ? C01U C01H C01J C01Q 2.0(10) . . . . ? C01U C01H C01V C02C 47.7(9) . . . . ? C01U C02A C03M C05F 112.3(8) . . . . ? C01U C02A C03M C053 -2.2(12) . . . . ? C01U C02A C03M C057 -130.8(8) . . . . ? C01V C01H C01J O00Q 9.1(10) . . . . ? C01V C01H C01J C01Q -168.3(6) . . . . ? C01V C01H C01U C02A 170.0(7) . . . . ? C01V C02C C02S C02H -173.3(6) . . . . ? C01W C01Q C029 C023 -93.9(8) . . . . ? C01W C02A C03M C05F -64.2(10) . . . . ? C01W C02A C03M C053 -178.7(8) . . . . ? C01W C02A C03M C057 52.7(11) . . . . ? C01X C01K C01P C02M -179.8(6) . . . . ? C01X C01K C01P C020 -1.4(10) . . . . ? C01X C02J C031 C03V 41.3(9) . . . . ? C01X C02J C031 C033 -144.8(6) . . . . ? C01X C02K C02U C020 6.4(12) . . . . ? C01X C02K C02U C37 -176.6(8) . . . . ? C01Y C01R C025 C01T 177.1(6) . . . . ? C01Y C01R C025 C03T -2.8(10) . . . . ? C01Y C03A C040 C03T -3.6(13) . . . . ? C01Y C03A C040 C83 174.7(9) . . . . ? C01Z C02E C028 C03R -76.8(8) . . . . ? C01Z C02E C028 C022 106.8(7) . . . . ? C01Z C037 C045 C13 -175.6(8) . . . . ? C01Z C037 C045 C042 2.3(12) . . . . ? C02B C02Q C038 C03N -2.5(12) . . . . ? C02B C027 C036 C03N -0.1(11) . . . . ? C02C C01F C01N C01T -165.6(6) . . . . ? C02C C01F C01N C02D 9.1(9) . . . . ? C02D C01N C01T C025 108.8(7) . . . . ? C02D C02H C02S C02C 5.5(10) . . . . ? C02D C02H C31 C27 -49.9(12) . . . . ? C02D C02H C31 C29 60.3(16) . . . . ? C02D C02H C31 C30 -168.8(12) . . . . ? C02D C02H C31 C19 0.8(15) . . . . ? C02D C02H C31 C26 -130.4(12) . . . . ? C02D C02H C31 C28 114.4(12) . . . . ? C02E C01Z C026 O00F 7.6(9) . . . . ? C02E C01Z C026 C02I -171.8(6) . . . . ? C02E C01Z C037 C045 171.0(7) . . . . ? C02G C01L C023 C029 -164.1(7) . . . . ? C02G C01L C023 C030 2.7(11) . . . . ? C02G C03D C03Q C02T 87.9(9) . . . . ? C02G C03D C03Q C03E -90.6(9) . . . . ? C02I C02L C02V C01O -57.9(9) . . . . ? C02I C02L C02V C03W 129.1(8) . . . . ? C02I C042 C045 C13 176.5(8) . . . . ? C02I C042 C045 C037 -1.4(12) . . . . ? C02J C01X C02K C02U 179.8(7) . . . . ? C02J C031 C033 O00X 4.8(10) . . . . ? C02J C031 C033 C03X -172.4(7) . . . . ? C02K C01X C02J C031 -81.1(8) . . . . ? C02K C02U C020 C01P -3.9(12) . . . . ? C02K C02U C37 C33 -61.8(14) . . . . ? C02K C02U C37 C34 178.4(14) . . . . ? C02K C02U C37 C35 47.3(14) . . . . ? C02K C02U C37 C9 -123.3(13) . . . . ? C02K C02U C37 C32 1(2) . . . . ? C02K C02U C37 C36 130.2(13) . . . . ? C02L C02I C026 O00F -5.9(9) . . . . ? C02L C02I C026 C01Z 173.4(6) . . . . ? C02L C02I C042 C045 -174.2(7) . . . . ? C02L C02V C03W C043 171.0(7) . . . . ? C02M C01P C020 C02U 180.0(7) . . . . ? C02M C027 C036 C03N -179.1(7) . . . . ? C02N C02T C03Q C03D -174.0(8) . . . . ? C02N C02T C03Q C03E 4.5(12) . . . . ? C02N C02W C032 C03G 85.9(9) . . . . ? C02N C02W C032 C022 -89.9(8) . . . . ? C02O C02P C02R O010 -8.8(11) . . . . ? C02O C02P C02R C03J 171.2(7) . . . . ? C02O C02P C03K C03S -176.8(8) . . . . ? C02O C02Q C038 C03N 179.9(8) . . . . ? C02P C02O C02Q C02B 92.8(9) . . . . ? C02P C02O C02Q C038 -89.9(9) . . . . ? C02P C02R C03J C03U 3.9(12) . . . . ? C02P C02R C03J C03Y -164.6(8) . . . . ? C02P C03K C03S C03U 6.9(14) . . . . ? C02P C03K C03S C04Y -178.6(8) . . . . ? C02Q C02B C027 C02M 175.8(7) . . . . ? C02Q C02B C027 C036 -3.2(11) . . . . ? C02Q C02O C02P C02R -78.3(10) . . . . ? C02Q C02O C02P C03K 95.1(9) . . . . ? C02R C02P C03K C03S -3.0(12) . . . . ? C02R C03J C03U C03S 0.3(12) . . . . ? C02R C03J C03Y C035 -66.3(10) . . . . ? C02S C02H C31 C27 132.6(11) . . . . ? C02S C02H C31 C29 -117.1(14) . . . . ? C02S C02H C31 C30 13.8(14) . . . . ? C02S C02H C31 C19 -176.7(12) . . . . ? C02S C02H C31 C26 52.2(13) . . . . ? C02S C02H C31 C28 -63.0(12) . . . . ? C02T C02N C02W C032 100.0(8) . . . . ? C02T C02N C03P C03C 1.0(12) . . . . ? C02V C01O C01S C03I -4.5(10) . . . . ? C02V C01O C01S C024 175.3(6) . . . . ? C02V C03W C043 C03I 0.5(13) . . . . ? C02V C03W C043 C89 175.9(8) . . . . ? C02W C02N C02T O00K -4.5(11) . . . . ? C02W C02N C02T C03Q 177.4(7) . . . . ? C02W C02N C03P C03C 179.3(8) . . . . ? C02X C02Y C03Z C04A -168.3(7) . . . . ? C02X C02Y C03Z C04N 8.5(11) . . . . ? C02X C02Z C03H C03B -137.2(8) . . . . ? C02X C02Z C03H C044 48.8(11) . . . . ? C02X C04T C05G C04N 4.1(16) . . . . ? C02X C04T C05G C7 179.8(10) . . . . ? C02Y C02X C02Z C03H 89.5(9) . . . . ? C02Y C02X C04T C05G 3.8(13) . . . . ? C02Y C03Z C04A C04P -75.4(9) . . . . ? C02Y C03Z C04N C05G -0.2(13) . . . . ? C02Z C02X C02Y O018 -7.4(11) . . . . ? C02Z C02X C02Y C03Z 169.0(6) . . . . ? C02Z C02X C04T C05G -175.2(8) . . . . ? C02Z C03H C044 C047 172.1(9) . . . . ? C03A C01Y C024 C01S -84.3(8) . . . . ? C03A C040 C83 C62 -1.8(18) . . . . ? C03A C040 C83 C80 136.3(12) . . . . ? C03A C040 C83 C82 -112.4(12) . . . . ? C03A C040 C83 C81 -164(3) . . . . ? C03A C040 C83 C8 -49(3) . . . . ? C03A C040 C83 C63 60(2) . . . . ? C03B C03H C044 C047 -2.0(14) . . . . ? C03C C03E C03Q C02T -1.1(13) . . . . ? C03C C03E C03Q C03D 177.4(8) . . . . ? C03D C02G C039 C034 -176.7(8) . . . . ? C03E C03C C03P C02N 2.3(14) . . . . ? C03E C03C C101 C85 0.9(15) . . . . ? C03E C03C C101 C78 130.0(11) . . . . ? C03E C03C C101 C79 -113.0(11) . . . . ? C03G C03L C03R C028 3.4(12) . . . . ? C03G C03L C43 C38 -52.1(14) . . . . ? C03G C03L C43 C40 -171.9(11) . . . . ? C03G C03L C43 C41 68.8(13) . . . . ? C03G C03L C43 C25 124.5(18) . . . . ? C03G C03L C43 C39 -137.8(18) . . . . ? C03G C03L C43 C42 10(2) . . . . ? C03H C03B C035 C03Y 170.2(8) . . . . ? C03H C03B C035 C04E -2.0(12) . . . . ? C03H C044 C047 C04E 1.0(14) . . . . ? C03H C044 C047 C20 -172.3(9) . . . . ? C03I C01S C024 C01Y 91.7(8) . . . . ? C03J C03Y C035 C03B 93.3(10) . . . . ? C03J C03Y C035 C04E -94.8(10) . . . . ? C03K C02P C02R O010 177.6(6) . . . . ? C03K C02P C02R C03J -2.5(12) . . . . ? C03K C03S C03U C03J -5.6(14) . . . . ? C03K C03S C04Y C05C 171.9(9) . . . . ? C03K C03S C04Y C05T -59.8(14) . . . . ? C03K C03S C04Y C061 58.0(12) . . . . ? C03L C03G C032 C02W -177.6(7) . . . . ? C03L C03G C032 C022 -1.7(12) . . . . ? C03L C03R C028 C02E -179.6(7) . . . . ? C03L C03R C028 C022 -3.1(11) . . . . ? C03P C02N C02T O00K 173.7(6) . . . . ? C03P C02N C02T C03Q -4.4(12) . . . . ? C03P C02N C02W C032 -78.2(9) . . . . ? C03P C03C C03E C03Q -2.3(14) . . . . ? C03P C03C C101 C85 -179.9(9) . . . . ? C03P C03C C101 C78 -50.8(13) . . . . ? C03P C03C C101 C79 66.1(12) . . . . ? C03R C03L C43 C38 125.5(11) . . . . ? C03R C03L C43 C40 5.7(16) . . . . ? C03R C03L C43 C41 -113.6(12) . . . . ? C03R C03L C43 C25 -58(2) . . . . ? C03R C03L C43 C39 40(2) . . . . ? C03R C03L C43 C42 -172(2) . . . . ? C03T C040 C83 C62 176.4(12) . . . . ? C03T C040 C83 C80 -45.5(16) . . . . ? C03T C040 C83 C82 65.9(13) . . . . ? C03T C040 C83 C81 14(3) . . . . ? C03T C040 C83 C8 130(3) . . . . ? C03T C040 C83 C63 -122(2) . . . . ? C03U C03J C03Y C035 125.2(7) . . . . ? C03U C03S C04Y C05C -13.6(15) . . . . ? C03U C03S C04Y C05T 114.7(12) . . . . ? C03U C03S C04Y C061 -127.5(10) . . . . ? C03V C2 C04V C03X -1.2(15) . . . . ? C03V C2 C64 C58 110.9(12) . . . . ? C03V C2 C64 C60 -129.3(11) . . . . ? C03V C2 C64 C66 -8.4(16) . . . . ? C03V C2 C64 C61 -170(3) . . . . ? C03V C2 C64 C1 -78(3) . . . . ? C03V C2 C64 C67 19(4) . . . . ? C03V C031 C033 O00X 179.0(6) . . . . ? C03V C031 C033 C03X 1.9(12) . . . . ? C03X C046 C94 C93 -58.7(8) . . . . ? C03X C046 C94 C95 133.1(6) . . . . ? C03Y C03J C03U C03S 169.3(8) . . . . ? C03Z C04A C04P C05E -74.8(9) . . . . ? C03Z C04A C04P C041 102.5(9) . . . . ? C03Z C04N C05G C04T -5.7(15) . . . . ? C03Z C04N C05G C7 178.4(9) . . . . ? C04A C03Z C04N C05G 176.6(9) . . . . ? C04A C04P C05E C45 -179.5(11) . . . . ? C04A C04P C041 O012 0.8(13) . . . . ? C04A C04P C041 C04R 177.7(9) . . . . ? C04E C047 C20 C16 -169.4(17) . . . . ? C04E C047 C20 C21 69.2(15) . . . . ? C04E C047 C20 C18 -29.7(18) . . . . ? C04E C047 C20 C17 -71.7(15) . . . . ? C04E C047 C20 C23 42.7(15) . . . . ? C04E C047 C20 C22 151.8(14) . . . . ? C101 C03C C03E C03Q 176.8(9) . . . . ? C101 C03C C03P C02N -176.8(8) . . . . ? C2 C03V C031 C02J 173.9(8) . . . . ? C2 C03V C031 C033 0.0(12) . . . . ? C04K C034 C039 C02G -179.2(8) . . . . ? C04N C03Z C04A C04P 108.0(8) . . . . ? C04N C05G C7 C6 -4(2) . . . . ? C04N C05G C7 C86 -121.2(14) . . . . ? C04N C05G C7 C4 117.9(13) . . . . ? C04N C05G C7 C65 -66.1(15) . . . . ? C04N C05G C7 C5 51(2) . . . . ? C04N C05G C7 C3 -160.7(14) . . . . ? C04O C03N C036 C027 -178.0(7) . . . . ? C04O C03N C038 C02Q 179.4(8) . . . . ? C04P C05E C45 C71 -176.3(11) . . . . ? C04P C05E C45 C065 0.5(19) . . . . ? C04R C05A C92 C91 91.5(9) . . . . ? C04R C05A C92 C93 -82.4(10) . . . . ? C04T C02X C02Y O018 173.5(7) . . . . ? C04T C02X C02Y C03Z -10.1(11) . . . . ? C04T C02X C02Z C03H -91.5(10) . . . . ? C04T C05G C7 C6 -179.5(17) . . . . ? C04T C05G C7 C86 63.0(16) . . . . ? C04T C05G C7 C4 -57.9(15) . . . . ? C04T C05G C7 C65 118.1(14) . . . . ? C04T C05G C7 C5 -124.7(17) . . . . ? C04T C05G C7 C3 23.5(19) . . . . ? C04V C03X C033 O00X 179.6(7) . . . . ? C04V C03X C033 C031 -3.3(13) . . . . ? C04V C03X C046 C94 -90.0(11) . . . . ? C04V C2 C64 C58 -65.2(14) . . . . ? C04V C2 C64 C60 54.7(14) . . . . ? C04V C2 C64 C66 175.5(11) . . . . ? C04V C2 C64 C61 14(3) . . . . ? C04V C2 C64 C1 106(3) . . . . ? C04V C2 C64 C67 -157(4) . . . . ? C04Y C03S C03U C03J 180.0(8) . . . . ? C05A C04R C041 O012 -1.5(15) . . . . ? C05A C04R C041 C04P -178.5(10) . . . . ? C05A C04R C065 C45 -177.9(12) . . . . ? C05A C92 C93 O01E -7.4(7) . . . . ? C05A C92 C93 C94 173.8(7) . . . . ? C05E C04P C041 O012 178.1(8) . . . . ? C05E C04P C041 C04R -5.1(14) . . . . ? C05E C45 C065 C04R -2(2) . . . . ? C05I C04K C034 C030 56.6(12) . . . . ? C05I C04K C034 C039 -119.5(10) . . . . ? C05L C04K C034 C030 176.0(9) . . . . ? C05L C04K C034 C039 0.0(14) . . . . ? C05U C04K C034 C030 -65.6(11) . . . . ? C05U C04K C034 C039 118.3(10) . . . . ? C76 C90 C91 C92 180.0(8) . . . . ? C76 C90 C95 C94 180.0(8) . . . . ? C020 C01P C02M C027 89.6(7) . . . . ? C020 C02U C37 C33 115.0(12) . . . . ? C020 C02U C37 C34 -4.8(18) . . . . ? C020 C02U C37 C35 -135.8(11) . . . . ? C020 C02U C37 C9 53.5(15) . . . . ? C020 C02U C37 C32 177.4(17) . . . . ? C020 C02U C37 C36 -53.0(15) . . . . ? C023 C01L C02G C03D 172.7(7) . . . . ? C023 C01L C02G C039 -2.5(12) . . . . ? C023 C030 C034 C04K 179.1(7) . . . . ? C023 C030 C034 C039 -4.8(13) . . . . ? C024 C01S C03I C043 -177.7(7) . . . . ? C024 C01Y C03A C040 -176.6(7) . . . . ? C025 C01R C01Y C03A -0.5(10) . . . . ? C025 C01R C01Y C024 179.9(6) . . . . ? C025 C03T C040 C03A 0.0(13) . . . . ? C025 C03T C040 C83 -178.4(9) . . . . ? C026 C01Z C02E C028 -146.9(6) . . . . ? C026 C01Z C037 C045 -2.7(11) . . . . ? C026 C02I C02L C02V 96.6(8) . . . . ? C026 C02I C042 C045 1.0(11) . . . . ? C027 C02B C02Q C02O -178.2(7) . . . . ? C027 C02B C02Q C038 4.4(11) . . . . ? C028 C022 C032 C02W 178.0(6) . . . . ? C028 C022 C032 C03G 2.1(10) . . . . ? C029 C01Q C01W C02A -168.3(7) . . . . ? C029 C023 C030 C034 168.4(7) . . . . ? C030 C023 C029 C01Q 131.3(7) . . . . ? C030 C034 C039 C02G 4.9(13) . . . . ? C31 C02H C02S C02C -176.9(7) . . . . ? C031 C03V C2 C04V -0.3(14) . . . . ? C031 C03V C2 C64 -176.4(9) . . . . ? C032 C03G C03L C03R -1.0(13) . . . . ? C032 C03G C03L C43 176.6(8) . . . . ? C032 C022 C028 C02E 176.6(6) . . . . ? C032 C022 C028 C03R 0.2(10) . . . . ? C033 C03X C04V C2 2.9(14) . . . . ? C033 C03X C046 C94 95.5(10) . . . . ? C035 C03B C03H C02Z -171.6(8) . . . . ? C035 C03B C03H C044 2.5(13) . . . . ? C035 C04E C047 C044 -0.5(14) . . . . ? C035 C04E C047 C20 172.7(9) . . . . ? C036 C03N C04O C04W -115.4(9) . . . . ? C036 C03N C04O C050 7.8(13) . . . . ? C036 C03N C04O C058 124.2(9) . . . . ? C036 C03N C038 C02Q -0.6(13) . . . . ? C037 C01Z C02E C028 39.3(9) . . . . ? C037 C01Z C026 O00F -178.3(5) . . . . ? C037 C01Z C026 C02I 2.4(10) . . . . ? C37 C02U C020 C01P 179.1(8) . . . . ? C038 C03N C04O C04W 64.7(11) . . . . ? C038 C03N C04O C050 -172.1(8) . . . . ? C038 C03N C04O C058 -55.7(11) . . . . ? C038 C03N C036 C027 1.9(12) . . . . ? C039 C02G C03D C03Q 88.6(8) . . . . ? C040 C03T C025 C01R 3.1(12) . . . . ? C040 C03T C025 C01T -176.9(8) . . . . ? C041 C04P C05E C45 3.0(15) . . . . ? C041 C04R C05A C92 90.3(14) . . . . ? C041 C04R C065 C45 0.5(18) . . . . ? C042 C02I C02L C02V -88.7(9) . . . . ? C042 C02I C026 O00F 179.2(6) . . . . ? C042 C02I C026 C01Z -1.5(10) . . . . ? C43 C03L C03R C028 -174.2(8) . . . . ? C044 C047 C20 C16 4(2) . . . . ? C044 C047 C20 C21 -117.9(14) . . . . ? C044 C047 C20 C18 143.3(16) . . . . ? C044 C047 C20 C17 101.3(14) . . . . ? C044 C047 C20 C23 -144.4(13) . . . . ? C044 C047 C20 C22 -35.3(16) . . . . ? C046 C03X C04V C2 -172.0(9) . . . . ? C046 C03X C033 O00X -5.8(13) . . . . ? C046 C03X C033 C031 171.3(8) . . . . ? C046 C94 C95 C90 168.4(5) . . . . ? C047 C04E C035 C03B 1.0(14) . . . . ? C047 C04E C035 C03Y -171.3(9) . . . . ? C64 C2 C04V C03X 175.0(9) . . . . ? C065 C04R C05A C92 -91.6(12) . . . . ? C065 C04R C041 O012 -179.7(9) . . . . ? C065 C04R C041 C04P 3.4(14) . . . . ? C90 C91 C92 C05A -173.9(7) . . . . ? C90 C91 C92 C93 0.0 . . . . ? C91 C90 C95 C94 0.0 . . . . ? C91 C92 C93 O01E 178.8(5) . . . . ? C91 C92 C93 C94 0.0 . . . . ? C92 C93 C94 C046 -167.9(6) . . . . ? C92 C93 C94 C95 0.0 . . . . ? C93 C94 C95 C90 0.0 . . . . ? C95 C90 C91 C92 0.0 . . . . ? C24 C71 C45 C05E -140.9(17) . . . . ? C24 C71 C45 C065 43(2) . . . . ? C75 C76 C90 C91 178.7(9) . . . . ? C75 C76 C90 C95 -1.3(14) . . . . ? C10 C13 C045 C037 -125.0(12) . . . . ? C10 C13 C045 C042 57.2(14) . . . . ? C11 C13 C045 C037 3.4(15) . . . . ? C11 C13 C045 C042 -174.4(11) . . . . ? C14 C13 C045 C037 115.6(12) . . . . ? C14 C13 C045 C042 -62.2(13) . . . . ? C50 C71 C45 C05E 120.1(18) . . . . ? C50 C71 C45 C065 -56(2) . . . . ? C52 C76 C90 C91 53.9(15) . . . . ? C52 C76 C90 C95 -126.1(12) . . . . ? C54 C71 C45 C05E -7(2) . . . . ? C54 C71 C45 C065 176.6(16) . . . . ? C56 C76 C90 C91 -68.5(14) . . . . ? C56 C76 C90 C95 111.5(12) . . . . ? C73 C71 C45 C05E 174(2) . . . . ? C73 C71 C45 C065 -3(3) . . . . ? C74 C71 C45 C05E -90(2) . . . . ? C74 C71 C45 C065 94(2) . . . . ? C15 C76 C90 C91 -115(3) . . . . ? C15 C76 C90 C95 65(3) . . . . ? C44 C13 C045 C037 -172(3) . . . . ? C44 C13 C045 C042 10(3) . . . . ? C46 C13 C045 C037 -65(3) . . . . ? C46 C13 C045 C042 117(3) . . . . ? C47 C13 C045 C037 61(4) . . . . ? C47 C13 C045 C042 -117(3) . . . . ? C51 C76 C90 C91 -22(2) . . . . ? C51 C76 C90 C95 157.7(18) . . . . ? C53 C76 C90 C91 108(2) . . . . ? C53 C76 C90 C95 -72(2) . . . . ? C55 C71 C45 C05E 58(3) . . . . ? C55 C71 C45 C065 -119(3) . . . . ? C84 C89 C043 C03I -55.8(12) . . . . ? C84 C89 C043 C03W 128.9(9) . . . . ? C72 C89 C043 C03I -179.8(9) . . . . ? C72 C89 C043 C03W 4.9(15) . . . . ? C70 C89 C043 C03I 56.4(12) . . . . ? C70 C89 C043 C03W -118.9(10) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.279 -0.427 -0.061 11208.9 490.4 '48 H2O' 2 0.000 -0.633 0.250 670.4 108.2 '10 H2O' 3 0.000 -0.641 0.750 670.4 108.2 '10 H2O' 4 0.500 -0.522 0.250 670.4 108.2 '10 H2O' 5 0.500 -0.227 0.750 670.4 108.2 '10 H2O' _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 230420j_0m_a.res in C2/c 230420j_0m.res created by SHELXL-2018/3 at 22:33:47 on 21-Apr-2023 REM Old TITL 230420J_0m in C2/c #15 REM SHELXT solution in C2/c REM R1 0.298, Rweak 0.022, Alpha 0.076, Orientation as input REM Formula found by SHELXT: C164 O8 N27 Ti8 F37 CELL 1.34138 54.372 20.1616 50.494 90 121.984 90 ZERR 4 0.0066 0.0024 0.0066 0 0.004 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H F N O Ti DISP C 0.0137 0.0067 57.1 DISP F 0.0583 0.04 317.7 DISP H -0 0 0.6481 DISP N 0.0241 0.0134 109.9 DISP O 0.0389 0.0241 193.4 DISP Ti 0.3343 1.4243 10857.6 UNIT 1528 1800 48 16 288 64 ISOR 0.01 0.02 $C N58 F6 DFIX 1.5 0.01 O2 C12 DFIX 1.35 0.01 C04R C065 DFIX 1.5 0.01 C23 C20 DFIX 2.2 0.01 C1 C61 DFIX 2.2 0.01 C1 C2 DFIX 1.5 0.01 C64 C61 DFIX 1.5 0.01 C18 C20 DFIX 2.2 0.01 C73 C74 DFIX 2.3 0.01 C18 C21 DFIX 2.2 0.01 C3 C65 DELU 0.01 0.02 C65 C7 SIMU 0.01 0.02 2 C69 C68 C77 O1 SIMU 0.01 0.02 2 C22 C16 C17 C18 C23 C20 C21 SIMU 0.01 0.02 2 C101 SIMU 0.01 0.02 2 C89 SIMU 0.01 0.02 2 C65 C86 C3 C4 C5 C6 C7 DFIX 1.5 0.01 C71 C45 DFIX 1.5 0.01 C71 C73 DFIX 1.5 0.01 C71 C24 DFIX 1.5 0.01 C71 C74 DFIX 1.5 0.01 C48 C12 DFIX 1.5 0.01 C68 O1 DFIX 1.5 0.01 C76 C90 DFIX 2.5 0.01 C69 O1 DFIX 1.5 0.01 C49 C12 DFIX 1.5 0.01 C68 C69 DFIX 1.5 0.01 C77 C68 DFIX 2.2 0.01 C39 C25 SIMU 0.01 0.02 2 C71 C24 C50 C54 C73 C74 C55 SIMU 0.01 0.02 2 C64 C58 C60 C66 C61 > C67 SIMU 0.01 0.02 2 F1 F3 F5 F2 > F6 SIMU 0.01 0.02 2 C76 C75 C52 C56 C15 C51 C53 SIMU 0.01 0.02 2 C8 C62 C63 C80 C81 C82 C83 SADI C7 C4 C7 C3 SADI C7 C6 C7 C5 RIGU C6 C86 C4 SIMU 0.01 0.02 2 C43 C38 C40 C41 C25 C39 C42 SIMU 0.01 0.02 2 C37 C33 C34 C35 C9 C32 C36 SIMU 0.01 0.02 2 C31 C27 C29 C30 C19 C26 C28 SIMU 0.01 0.02 2 C13 C10 C11 C14 C44 > C47 SIMU 0.01 0.02 2 C16 C17 C18 C23 C21 C22 C20 SADI C43 C41 C43 C25 SADI C43 C38 C43 C42 SADI C43 C40 C43 C39 RIGU C38 C40 C41 RIGU C25 C39 C42 SADI C31 C30 C31 C26 SADI C31 C29 C31 C28 SADI C31 C27 C31 C19 RIGU C27 C29 C30 RIGU C19 C26 C28 SADI C62 C83 C63 C83 SADI C80 C83 C81 C83 SADI C82 C83 C8 C83 RIGU C62 C80 C82 RIGU C81 C8 C63 SADI C10 C13 C46 C13 SADI C11 C13 C47 C13 SADI C13 C14 C13 C44 RIGU C10 C11 C14 RIGU C44 C46 C47 SADI C37 C34 C37 C9 SADI C37 C35 C37 C36 SADI C37 C33 C37 C32 RIGU C33 C34 C35 RIGU C9 C32 C36 SADI C71 C24 C71 C74 SADI C71 C54 C71 C55 SADI C71 C50 C71 C73 RIGU C24 C50 C54 RIGU C73 C74 C55 SADI C60 C64 C1 C64 SADI C58 C64 C61 C64 SADI C64 C66 C64 C67 RIGU C58 C60 C66 RIGU C61 C1 C67 SADI F1 C05J F2 C05J SADI F5 C05J F6 C05J SADI F3 C05J F4 C05J RIGU F1 F3 F5 RIGU F2 F4 F6 SADI C56 C76 C51 C76 SADI C76 C52 C76 C53 SADI C76 C75 C76 C15 RIGU C75 C52 C56 RIGU C15 C51 C53 SADI C16 C20 C17 C20 SADI C21 C20 C22 C20 SADI C18 C20 C23 C20 RIGU C16 C21 C18 RIGU C17 C22 C23 L.S. 30 PLAN 99 SIZE 0.5 0.4 0.3 TEMP -173.15 CONF BOND $H list 4 MORE -1 ABIN fmap 2 acta OMIT 1 1 15 OMIT 4 0 2 OMIT -12 2 4 OMIT 6 2 4 OMIT -6 0 6 OMIT -9 3 18 OMIT -5 1 6 OMIT 3 3 2 OMIT 2 2 1 OMIT 14 4 5 OMIT 5 5 3 OMIT -9 3 7 OMIT 1 1 1 OMIT -15 5 8 REM REM REM WGHT 0.200000 FVAR 0.06741 0.52645 0.71776 0.49022 0.76852 0.80147 0.54763 FVAR 0.63949 0.83716 0.64585 0.71543 0.40742 TI01 6 0.621113 0.361894 0.410208 11.00000 0.04487 0.07510 = 0.08323 0.00235 0.02638 -0.00510 TI02 6 0.634860 0.249638 0.376936 11.00000 0.05964 0.07006 = 0.09284 0.01352 0.04195 -0.00029 TI03 6 0.658294 0.262767 0.321543 11.00000 0.04972 0.08510 = 0.09261 0.02276 0.03877 0.01051 TI04 6 0.598054 0.340120 0.197556 11.00000 0.05395 0.10156 = 0.10161 0.04124 0.04539 0.01486 TI05 6 0.652615 0.381148 0.361040 11.00000 0.05656 0.07262 = 0.10131 0.01803 0.03972 -0.00046 TI06 6 0.475504 0.248918 0.098585 11.00000 0.05989 0.13664 = 0.07812 0.02891 0.03888 0.03598 TI07 6 0.553474 0.225127 0.154593 11.00000 0.05457 0.11546 = 0.09514 0.03820 0.03886 0.02391 TI08 6 0.521945 0.358088 0.137438 11.00000 0.06417 0.11702 = 0.11282 0.04692 0.04275 0.03384 F011 3 0.731039 0.210929 0.453070 11.00000 0.06552 0.15671 = 0.12761 0.04310 0.03968 0.02739 F015 3 0.740494 0.312634 0.456697 11.00000 0.06471 0.16897 = 0.15352 0.02372 0.01692 -0.01742 F016 3 0.743316 0.257210 0.423443 11.00000 0.08146 0.23445 = 0.17192 0.07794 0.07889 0.05590 O00A 5 0.394437 0.330969 0.061470 11.00000 0.05225 0.08757 = 0.07475 0.00675 0.02511 0.01117 O00B 5 0.632532 0.348365 0.381351 11.00000 0.04477 0.06933 = 0.07532 0.01194 0.02746 0.00051 O00C 5 0.459503 0.281308 0.125759 11.00000 0.04881 0.09961 = 0.06984 0.01757 0.02767 0.01963 O00D 5 0.590944 0.313809 0.233504 11.00000 0.04715 0.07991 = 0.09770 0.03026 0.04017 0.00800 O00E 5 0.615953 0.289090 0.285065 11.00000 0.05490 0.08405 = 0.08139 0.02230 0.04165 0.01113 O00F 5 0.605547 0.444595 0.402560 11.00000 0.05180 0.07486 = 0.10067 0.00204 0.03263 0.00402 O00G 5 0.645528 0.279624 0.348889 11.00000 0.05075 0.07668 = 0.08310 0.02126 0.03840 0.00492 O00H 5 0.635020 0.261928 0.416144 11.00000 0.04896 0.07824 = 0.08004 0.01061 0.03465 -0.00121 O00I 5 0.591995 0.255581 0.342543 11.00000 0.06353 0.08155 = 0.07937 0.00314 0.03846 -0.00527 AFIX 7 H00A 2 0.582513 0.217020 0.340676 11.00000 -1.50000 H00B 2 0.589583 0.259573 0.323387 11.00000 -1.50000 AFIX 0 O00J 5 0.639465 0.314779 0.234187 11.00000 0.05469 0.10756 = 0.08797 0.03420 0.04146 0.01010 O00K 5 0.669403 0.363331 0.335266 11.00000 0.05918 0.08661 = 0.10584 0.02604 0.04919 0.00114 O00L 5 0.548821 0.178114 0.182859 11.00000 0.05539 0.08082 = 0.08288 0.02145 0.03487 0.01426 O00M 5 0.653628 0.387998 0.444698 11.00000 0.04456 0.08287 = 0.08294 0.00046 0.01764 -0.00828 O00N 5 0.664386 0.287485 0.285367 11.00000 0.05093 0.10623 = 0.09770 0.02833 0.04133 0.01039 O00O 5 0.692510 0.336525 0.400163 11.00000 0.05145 0.10038 = 0.11109 0.00828 0.04097 -0.00452 O00P 5 0.620351 0.425942 0.329897 11.00000 0.06556 0.06649 = 0.11084 0.02530 0.04476 0.00429 O00Q 5 0.647902 0.177245 0.310274 11.00000 0.05927 0.07693 = 0.10000 0.02207 0.03977 0.01968 O00R 5 0.627688 0.163666 0.372880 11.00000 0.07383 0.07160 = 0.10289 0.01044 0.04890 -0.00631 O00S 5 0.433180 0.281417 0.064785 11.00000 0.07363 0.13960 = 0.07396 0.02125 0.04039 0.03792 O00T 5 0.696150 0.243359 0.344567 11.00000 0.04515 0.10532 = 0.09536 0.02475 0.03826 0.01173 O00U 5 0.514161 0.260510 0.132238 11.00000 0.05174 0.11979 = 0.07450 0.03643 0.03516 0.02193 O00V 5 0.558308 0.325157 0.168536 11.00000 0.05202 0.09887 = 0.10611 0.04145 0.04602 0.02091 O00W 5 0.678406 0.236933 0.407051 11.00000 0.05555 0.09961 = 0.09042 0.02338 0.03483 0.01657 O00X 5 0.465912 0.164864 0.104334 11.00000 0.05979 0.11929 = 0.08088 0.00065 0.03244 0.02282 O00Y 5 0.598456 0.426814 0.208673 11.00000 0.06783 0.08494 = 0.12863 0.05152 0.05558 0.01216 O00Z 5 0.595570 0.240395 0.183676 11.00000 0.05400 0.10478 = 0.09491 0.03335 0.04332 0.02251 O1 5 0.552932 0.154285 0.133451 11.00000 0.11022 0.12683 = 0.13996 -0.00087 0.07223 0.03130 O01A 5 0.558465 0.270876 0.118036 11.00000 0.08334 0.18400 = 0.13012 0.05341 0.06814 0.02683 O01E 5 0.480101 0.225471 0.068476 11.00000 0.08714 0.21746 = 0.05303 0.01995 0.03726 0.05838 O01M 5 0.540676 0.378844 0.114122 11.00000 0.08420 0.24104 = 0.13723 0.09753 0.06446 0.05613 O2 5 0.670762 0.453507 0.380164 11.00000 0.07512 0.09229 = 0.13216 -0.00120 0.04801 -0.01799 O009 5 0.421147 0.330036 0.122039 11.00000 0.04996 0.07740 = 0.07047 0.00206 0.02746 0.00416 O010 5 0.614281 0.358327 0.175628 11.00000 0.05853 0.12953 = 0.11866 0.04907 0.05740 0.01619 O012 5 0.486031 0.348276 0.095822 11.00000 0.07222 0.15257 = 0.10875 0.07469 0.05061 0.04958 O014 5 0.507973 0.349957 0.167980 11.00000 0.06121 0.10628 = 0.14492 0.03640 0.05139 0.01335 AFIX 7 H01A 2 0.508992 0.307690 0.174216 11.00000 -1.50000 H01B 2 0.488854 0.359018 0.158471 11.00000 -1.50000 AFIX 0 O018 5 0.518478 0.441103 0.143162 11.00000 0.07126 0.10601 = 0.17855 0.04955 0.05993 0.03617 C71 1 0.437730 0.554112 0.001993 11.00000 0.21552 0.21619 = 0.20595 0.03588 0.11261 0.01231 C01B 1 0.434747 0.305077 0.111118 11.00000 0.05676 0.08083 = 0.07193 0.00585 0.03308 0.00636 C01C 1 0.641756 0.301158 0.259254 11.00000 0.05409 0.08000 = 0.10676 0.02209 0.04374 0.00687 C01F 1 0.612231 0.106892 0.367390 11.00000 0.06558 0.06695 = 0.10446 0.01538 0.04774 0.00402 C01G 1 0.419791 0.306361 0.076290 11.00000 0.05821 0.08859 = 0.07877 0.00682 0.03269 0.01227 C01H 1 0.644811 0.071085 0.326834 11.00000 0.06808 0.08451 = 0.08907 0.02511 0.04504 0.02529 C01I 1 0.613485 0.300343 0.259861 11.00000 0.04988 0.07131 = 0.10067 0.01475 0.04139 0.01163 C01J 1 0.659548 0.114855 0.319716 11.00000 0.05947 0.07382 = 0.09120 0.01861 0.03416 0.01530 C01K 1 0.554342 0.112870 0.192856 11.00000 0.06644 0.06934 = 0.08101 0.00704 0.03389 0.01311 C01L 1 0.719800 0.240619 0.341468 11.00000 0.05159 0.10919 = 0.08618 0.01144 0.03063 -0.00195 C01N 1 0.600121 0.095749 0.385939 11.00000 0.06442 0.05799 = 0.10167 0.01020 0.03903 -0.00448 C01O 1 0.666166 0.394102 0.476096 11.00000 0.05161 0.09439 = 0.08642 -0.00570 0.02016 -0.00834 C01P 1 0.582181 0.095472 0.216771 11.00000 0.06775 0.07028 = 0.07978 0.00651 0.03681 0.01211 C01Q 1 0.685061 0.096265 0.320702 11.00000 0.06898 0.09059 = 0.09908 0.01798 0.04318 0.02174 C01R 1 0.645131 0.217740 0.441392 11.00000 0.06237 0.07786 = 0.09082 0.00712 0.04198 -0.00122 C01S 1 0.686000 0.344099 0.494049 11.00000 0.06148 0.10841 = 0.08861 0.00118 0.02819 -0.00855 C01T 1 0.599284 0.148276 0.406290 11.00000 0.07932 0.07955 = 0.08529 0.00472 0.04453 -0.01593 AFIX 23 H01C 2 0.584600 0.135707 0.411307 11.00000 -1.20000 H01D 2 0.592815 0.190267 0.394331 11.00000 -1.20000 AFIX 0 C01U 1 0.655956 0.006147 0.336383 11.00000 0.08135 0.08766 = 0.10637 0.01460 0.05772 0.01609 AFIX 43 H01U 2 0.645873 -0.024617 0.341508 11.00000 -1.20000 AFIX 0 C01V 1 0.615200 0.087297 0.319894 11.00000 0.06481 0.07055 = 0.09059 0.00978 0.03971 0.00842 AFIX 23 H01E 2 0.600907 0.067132 0.299529 11.00000 -1.20000 H01F 2 0.612640 0.135989 0.317461 11.00000 -1.20000 AFIX 0 C01W 1 0.695179 0.033845 0.330177 11.00000 0.07085 0.09633 = 0.10098 0.00948 0.04371 0.01849 AFIX 43 H01W 2 0.712577 0.021781 0.331252 11.00000 -1.20000 AFIX 0 C01X 1 0.532014 0.066592 0.179764 11.00000 0.07060 0.07318 = 0.08471 0.00419 0.03279 0.01388 C01Y 1 0.670434 0.228233 0.470056 11.00000 0.06529 0.08524 = 0.09888 0.02438 0.04023 0.01159 C01Z 1 0.615971 0.545460 0.386146 11.00000 0.07299 0.06771 = 0.09594 0.00680 0.03403 -0.00285 C02A 1 0.681968 -0.013749 0.338426 11.00000 0.08310 0.10029 = 0.10603 0.01227 0.04572 0.03528 C02B 1 0.617746 0.193985 0.192059 11.00000 0.05821 0.12438 = 0.09759 0.01998 0.03991 0.02044 C02C 1 0.607786 0.065087 0.343812 11.00000 0.07051 0.06237 = 0.09006 0.00868 0.04004 0.00487 C02D 1 0.586923 0.033826 0.381412 11.00000 0.08752 0.08190 = 0.11587 0.01140 0.05807 -0.00284 AFIX 43 H02D 2 0.578917 0.023401 0.393674 11.00000 -1.20000 AFIX 0 C02E 1 0.596707 0.521261 0.353704 11.00000 0.07962 0.06662 = 0.10149 0.00481 0.03938 0.00555 AFIX 23 H02A 2 0.577097 0.539730 0.345556 11.00000 -1.20000 H02B 2 0.595195 0.472440 0.354423 11.00000 -1.20000 AFIX 0 C02G 1 0.738732 0.291860 0.353174 11.00000 0.07270 0.11946 = 0.11912 0.00580 0.05477 0.01098 C02H 1 0.584707 -0.012718 0.360665 11.00000 0.10052 0.07581 = 0.10700 0.00446 0.05726 -0.00494 C02I 1 0.632938 0.528138 0.441217 11.00000 0.07218 0.08470 = 0.10827 -0.01348 0.03386 -0.00448 C02J 1 0.501252 0.084818 0.154704 11.00000 0.06722 0.07676 = 0.08170 0.00052 0.03674 0.00309 AFIX 23 H02C 2 0.499316 0.133659 0.154580 11.00000 -1.20000 H02E 2 0.487983 0.065630 0.160509 11.00000 -1.20000 AFIX 0 C02K 1 0.537997 0.002711 0.192674 11.00000 0.09646 0.07733 = 0.11098 0.00485 0.04091 0.00341 AFIX 43 H02K 2 0.522571 -0.028254 0.185496 11.00000 -1.20000 AFIX 0 C02L 1 0.633323 0.490200 0.467171 11.00000 0.07875 0.09974 = 0.09589 -0.01183 0.03451 -0.00162 AFIX 23 H02F 2 0.631778 0.523018 0.480805 11.00000 -1.20000 H02G 2 0.615508 0.462841 0.457585 11.00000 -1.20000 AFIX 0 C02M 1 0.606476 0.146639 0.231015 11.00000 0.06663 0.08169 = 0.08200 0.02968 0.03611 0.01970 AFIX 23 H02H 2 0.619879 0.136440 0.253423 11.00000 -1.20000 H02I 2 0.598095 0.191106 0.229486 11.00000 -1.20000 AFIX 0 C02N 1 0.668790 0.455067 0.304533 11.00000 0.09014 0.10684 = 0.12880 0.01162 0.06585 -0.02255 C02O 1 0.630219 0.248781 0.153934 11.00000 0.07957 0.13568 = 0.10402 0.01658 0.05164 0.01841 AFIX 23 H02J 2 0.634822 0.227178 0.139462 11.00000 -1.20000 H02L 2 0.609415 0.260844 0.141654 11.00000 -1.20000 AFIX 0 C02P 1 0.647721 0.312104 0.165778 11.00000 0.07453 0.13253 = 0.10887 0.01443 0.04879 -0.01261 C02Q 1 0.634643 0.198333 0.178308 11.00000 0.06828 0.12641 = 0.09744 0.01717 0.04515 0.02175 C02R 1 0.640487 0.363113 0.178237 11.00000 0.06946 0.11908 = 0.10015 0.03075 0.04989 0.00563 C02S 1 0.594065 0.004034 0.340763 11.00000 0.08586 0.08039 = 0.11364 0.00187 0.05450 0.00344 AFIX 43 H02S 2 0.591163 -0.026116 0.324894 11.00000 -1.20000 AFIX 0 C02T 1 0.684856 0.407871 0.327890 11.00000 0.07092 0.09583 = 0.11962 0.01382 0.05541 -0.00846 C02U 1 0.566019 -0.016719 0.215810 11.00000 0.09592 0.07089 = 0.11815 0.02750 0.03697 0.01864 C02V 1 0.658433 0.445400 0.487878 11.00000 0.07440 0.09682 = 0.09823 -0.01570 0.03935 -0.00502 C02W 1 0.636299 0.456385 0.285954 11.00000 0.10310 0.08556 = 0.11041 0.03003 0.06009 -0.00949 AFIX 23 H02M 2 0.629058 0.411923 0.286872 11.00000 -1.20000 H02N 2 0.629514 0.465605 0.263851 11.00000 -1.20000 AFIX 0 C02X 1 0.524813 0.538260 0.172068 11.00000 0.09379 0.08056 = 0.16221 0.04332 0.07622 0.01469 C02Y 1 0.507687 0.497913 0.147244 11.00000 0.07865 0.08967 = 0.13257 0.04489 0.05841 0.01794 C02Z 1 0.554594 0.517178 0.197354 11.00000 0.07994 0.09622 = 0.15819 0.03937 0.07284 0.00176 AFIX 23 H02O 2 0.554408 0.468473 0.199733 11.00000 -1.20000 H02P 2 0.558723 0.537365 0.217179 11.00000 -1.20000 AFIX 0 C03A 1 0.678171 0.184338 0.493113 11.00000 0.07340 0.11889 = 0.10699 0.02818 0.03376 -0.01572 AFIX 43 H03A 2 0.694893 0.193370 0.513030 11.00000 -1.20000 AFIX 0 C03B 1 0.601468 0.488423 0.200019 11.00000 0.06731 0.09428 = 0.11893 0.02840 0.04812 0.00363 C03C 1 0.714209 0.504365 0.316287 11.00000 0.11651 0.13907 = 0.16020 0.00706 0.08888 -0.03899 C03D 1 0.733499 0.352386 0.367230 11.00000 0.06863 0.14131 = 0.11811 0.00927 0.05054 -0.02370 AFIX 23 H03B 2 0.752504 0.371445 0.383088 11.00000 -1.20000 H03C 2 0.723708 0.338148 0.378142 11.00000 -1.20000 AFIX 0 C03E 1 0.729293 0.455717 0.337818 11.00000 0.09190 0.11214 = 0.12425 0.01275 0.06117 -0.02039 AFIX 43 H03E 2 0.749875 0.455796 0.348792 11.00000 -1.20000 AFIX 0 C03F 1 0.727618 0.262937 0.436495 11.00000 0.07632 0.10916 = 0.12084 0.02109 0.04828 0.00029 C03G 1 0.619174 0.571705 0.286629 11.00000 0.11809 0.09930 = 0.13642 0.01783 0.07510 -0.00988 AFIX 43 H03G 2 0.624039 0.583426 0.271732 11.00000 -1.20000 AFIX 0 C03H 1 0.579716 0.534394 0.193030 11.00000 0.09498 0.09549 = 0.13101 0.03550 0.05835 -0.00055 C03I 1 0.699748 0.352054 0.526354 11.00000 0.07206 0.11356 = 0.09755 0.00487 0.02569 0.00787 AFIX 43 H03I 2 0.713893 0.320286 0.539537 11.00000 -1.20000 AFIX 0 C03J 1 0.657533 0.416229 0.192559 11.00000 0.08494 0.12697 = 0.11937 0.03269 0.06149 -0.00167 C03K 1 0.674640 0.317677 0.167229 11.00000 0.09408 0.15958 = 0.12830 0.01680 0.07388 0.00038 AFIX 43 H03K 2 0.681024 0.282547 0.159770 11.00000 -1.20000 AFIX 0 C03L 1 0.608141 0.620566 0.297258 11.00000 0.13681 0.08078 = 0.13877 0.02850 0.07448 0.00942 C03M 1 0.693450 -0.084050 0.347362 11.00000 0.09307 0.08922 = 0.14244 0.01550 0.06824 0.02050 C03N 1 0.661901 0.102118 0.209538 11.00000 0.07134 0.11287 = 0.12672 0.00862 0.04412 0.02222 C03P 1 0.684090 0.504222 0.299078 11.00000 0.11049 0.11373 = 0.13740 0.01611 0.08030 -0.02272 AFIX 43 H03P 2 0.673779 0.537228 0.283626 11.00000 -1.20000 AFIX 0 C03Q 1 0.715365 0.406554 0.343991 11.00000 0.08660 0.11796 = 0.12387 0.00016 0.06539 -0.01948 C03R 1 0.600817 0.602915 0.318207 11.00000 0.10892 0.07929 = 0.11046 0.01080 0.05643 0.00863 AFIX 43 H03R 2 0.592307 0.634919 0.324766 11.00000 -1.20000 AFIX 0 C03S 1 0.691462 0.374499 0.179555 11.00000 0.08950 0.16861 = 0.13242 0.01144 0.06987 -0.00807 C03T 1 0.637908 0.115737 0.460879 11.00000 0.08320 0.10948 = 0.11408 0.02742 0.04236 -0.02110 AFIX 43 H03T 2 0.627095 0.076329 0.457690 11.00000 -1.20000 AFIX 0 C03U 1 0.684143 0.421799 0.193219 11.00000 0.08623 0.14437 = 0.13605 0.01926 0.07051 -0.00867 AFIX 43 H03U 2 0.696616 0.458595 0.203221 11.00000 -1.20000 AFIX 0 C03V 1 0.497699 0.000615 0.114906 11.00000 0.10291 0.11882 = 0.11741 -0.02390 0.04816 0.02723 AFIX 43 H03V 2 0.510460 -0.028132 0.131478 11.00000 -1.20000 AFIX 0 C03W 1 0.673810 0.448239 0.520858 11.00000 0.10125 0.11859 = 0.10472 -0.02108 0.04716 -0.00317 AFIX 43 H03W 2 0.669874 0.483969 0.530339 11.00000 -1.20000 AFIX 0 C03X 1 0.459598 0.084346 0.066318 11.00000 0.10007 0.15379 = 0.12208 -0.01654 0.05841 0.03509 C03Y 1 0.653006 0.462045 0.212374 11.00000 0.07911 0.13153 = 0.12270 0.03635 0.06061 0.00255 AFIX 23 H03D 2 0.670223 0.491338 0.222765 11.00000 -1.20000 H03F 2 0.653678 0.434664 0.229021 11.00000 -1.20000 AFIX 0 C03Z 1 0.478109 0.511225 0.126075 11.00000 0.08486 0.09192 = 0.15503 0.04958 0.06781 0.01555 C04A 1 0.457743 0.460568 0.102207 11.00000 0.07181 0.11387 = 0.14103 0.05387 0.05655 0.03283 AFIX 23 H04A 2 0.461030 0.417488 0.112999 11.00000 -1.20000 H04B 2 0.437595 0.474295 0.094682 11.00000 -1.20000 AFIX 0 C04E 1 0.627348 0.572830 0.191634 11.00000 0.10048 0.11948 = 0.14085 0.04442 0.06629 -0.01517 AFIX 43 H04E 2 0.643854 0.586198 0.191138 11.00000 -1.20000 AFIX 0 C101 1 0.729523 0.565595 0.309346 11.00000 0.13142 0.12838 = 0.18827 0.01589 0.09411 -0.04281 C2 1 0.485736 -0.020284 0.083933 11.00000 0.12959 0.15227 = 0.13721 -0.01489 0.07341 0.04482 C04K 1 0.794134 0.233831 0.332237 11.00000 0.08399 0.17111 = 0.14592 0.00828 0.07610 0.00250 C04L 1 0.553599 0.329917 0.108188 11.00000 0.12628 0.18423 = 0.13482 0.05125 0.08965 0.02322 C04N 1 0.467527 0.574233 0.129128 11.00000 0.09433 0.09625 = 0.17941 0.03250 0.05666 0.01352 AFIX 43 H04N 2 0.447714 0.585461 0.115297 11.00000 -1.20000 AFIX 0 C04O 1 0.685927 0.049435 0.218507 11.00000 0.09531 0.15232 = 0.13926 0.01020 0.05973 0.04731 C04P 1 0.460046 0.450284 0.075612 11.00000 0.08570 0.12219 = 0.12164 0.06138 0.05422 0.03465 C04R 1 0.474583 0.387413 0.045307 11.00000 0.10854 0.19209 = 0.14791 0.06270 0.07551 0.04593 C04T 1 0.513136 0.598443 0.172807 11.00000 0.10252 0.09035 = 0.18915 0.02014 0.05831 0.00267 AFIX 43 H04T 2 0.525013 0.628614 0.189130 11.00000 -1.20000 AFIX 0 C89 1 0.711151 0.410195 0.574739 11.00000 0.13722 0.14942 = 0.13915 -0.01120 0.06952 0.01285 C04V 1 0.467326 0.021807 0.060520 11.00000 0.12718 0.15593 = 0.11261 -0.03448 0.06046 0.03430 AFIX 43 H04V 2 0.459424 0.008347 0.039490 11.00000 -1.20000 AFIX 0 C04W 1 0.715255 0.083997 0.233953 11.00000 0.07826 0.19715 = 0.16070 -0.00045 0.06331 0.03258 AFIX 3 H04C 2 0.716205 0.117717 0.248443 11.00000 -1.50000 H04D 2 0.717695 0.105227 0.218023 11.00000 -1.50000 H04F 2 0.730695 0.051327 0.245473 11.00000 -1.50000 AFIX 0 C04Y 1 0.720636 0.380659 0.180282 11.00000 0.12051 0.18567 = 0.17558 0.01332 0.09857 -0.00258 C05A 1 0.487993 0.331142 0.038015 11.00000 0.14878 0.22276 = 0.14895 0.04846 0.10441 0.03293 AFIX 23 H05A 2 0.505014 0.315480 0.057903 11.00000 -1.20000 H05B 2 0.495296 0.348710 0.025131 11.00000 -1.20000 AFIX 0 C05C 1 0.734329 0.450038 0.190288 11.00000 0.13384 0.23376 = 0.23888 -0.00888 0.12452 -0.05652 AFIX 3 H05C 2 0.719599 0.484378 0.178969 11.00000 -1.50000 H05D 2 0.749909 0.455038 0.186158 11.00000 -1.50000 H05E 2 0.742299 0.454608 0.212748 11.00000 -1.50000 AFIX 0 C05E 1 0.448344 0.500536 0.051995 11.00000 0.13583 0.18071 = 0.16708 0.05591 0.08483 0.03089 AFIX 43 H05F 2 0.439683 0.538735 0.054721 11.00000 -1.20000 AFIX 0 C05F 1 0.690925 -0.117952 0.317917 11.00000 0.17887 0.11745 = 0.17733 0.00562 0.09448 0.02231 AFIX 3 H05G 2 0.671195 -0.114802 0.299597 11.00000 -1.50000 H05H 2 0.696365 -0.164732 0.322797 11.00000 -1.50000 H05I 2 0.704425 -0.095822 0.313527 11.00000 -1.50000 AFIX 0 C05G 1 0.485118 0.616913 0.151051 11.00000 0.09922 0.08839 = 0.19979 0.01526 0.05509 0.02089 C05I 1 0.785143 0.229579 0.298232 11.00000 0.12879 0.24274 = 0.16161 -0.00867 0.09975 -0.00011 AFIX 3 H05J 2 0.775383 0.270929 0.287722 11.00000 -1.50000 H05K 2 0.771823 0.192219 0.288182 11.00000 -1.50000 H05L 2 0.802273 0.223279 0.296802 11.00000 -1.50000 AFIX 0 C05J 1 0.569131 0.352782 0.090326 11.00000 0.17451 0.20475 = 0.17060 0.05510 0.09110 -0.00677 C05L 1 0.812959 0.293262 0.345697 11.00000 0.10259 0.26805 = 0.22194 -0.02026 0.11480 -0.02608 AFIX 3 H05M 2 0.827669 0.292542 0.340087 11.00000 -1.50000 H05N 2 0.822519 0.293322 0.368507 11.00000 -1.50000 H05O 2 0.801049 0.333242 0.337147 11.00000 -1.50000 AFIX 0 PART 1 C16 1 0.587704 0.740579 0.176536 121.00000 0.13073 0.09453 = 0.14707 0.02429 0.08807 0.00305 AFIX 3 H16A 2 0.591694 0.786799 0.174006 121.00000 -1.50000 H16B 2 0.583134 0.737969 0.192856 121.00000 -1.50000 H16C 2 0.571204 0.724209 0.156806 121.00000 -1.50000 AFIX 0 C21 1 0.609262 0.679713 0.147664 121.00000 0.13274 0.12080 = 0.18598 0.04598 0.06324 0.00331 AFIX 3 H21A 2 0.608572 0.723623 0.138974 121.00000 -1.50000 H21B 2 0.593722 0.651923 0.131564 121.00000 -1.50000 H21C 2 0.628072 0.658973 0.154794 121.00000 -1.50000 AFIX 0 PART 0 C05T 1 0.740124 0.326732 0.198719 11.00000 0.10781 0.26670 = 0.26855 0.06138 0.12777 0.04808 AFIX 3 H05P 2 0.737224 0.318622 0.216019 11.00000 -1.50000 H05Q 2 0.760354 0.339212 0.207079 11.00000 -1.50000 H05R 2 0.735564 0.286332 0.186159 11.00000 -1.50000 AFIX 0 C05U 1 0.811262 0.172210 0.350427 11.00000 0.10276 0.25579 = 0.23307 0.06943 0.10832 0.04230 AFIX 3 H05S 2 0.803472 0.132490 0.337337 11.00000 -1.50000 H05T 2 0.810472 0.166570 0.369247 11.00000 -1.50000 H05U 2 0.831432 0.178900 0.356397 11.00000 -1.50000 AFIX 0 PART 1 C18 1 0.641812 0.711486 0.198258 121.00000 0.14705 0.12677 = 0.20017 0.04203 0.09389 -0.02468 AFIX 3 H18A 2 0.646202 0.755516 0.193598 121.00000 -1.50000 H18B 2 0.657572 0.680846 0.202838 121.00000 -1.50000 H18C 2 0.639812 0.714356 0.216388 121.00000 -1.50000 AFIX 0 PART 0 C76 1 0.418270 0.221847 -0.063077 11.00000 0.19118 0.23584 = 0.16134 0.00687 0.09254 0.03323 C69 1 0.539422 0.116923 0.080456 10.50000 0.21769 0.21344 = 0.27085 0.00640 0.08859 -0.01490 AFIX 3 H69A 2 0.535102 0.164223 0.075766 10.50000 -1.50000 H69B 2 0.521492 0.092833 0.074136 10.50000 -1.50000 H69C 2 0.548012 0.099563 0.069016 10.50000 -1.50000 AFIX 0 C12 1 0.698338 0.491794 0.402347 10.50000 0.17514 0.14689 = 0.17280 0.00686 0.10358 -0.01287 AFIX 13 H12 2 0.714754 0.463424 0.405459 10.50000 -1.20000 AFIX 0 C13 1 0.657639 0.701634 0.433361 11.00000 0.15232 0.10775 = 0.14737 -0.01754 0.05565 -0.01770 C020 1 0.587499 0.032833 0.227922 11.00000 0.07826 0.07936 = 0.10896 0.01235 0.03459 0.01956 AFIX 43 H020 2 0.606476 0.021795 0.244588 11.00000 -1.20000 AFIX 0 C021 1 0.696323 0.279638 0.411916 11.00000 0.05174 0.09457 = 0.10851 0.01076 0.03369 -0.00264 C022 1 0.616497 0.491407 0.319995 11.00000 0.08090 0.06350 = 0.09555 0.01596 0.04401 0.00167 C023 1 0.722020 0.187982 0.325470 11.00000 0.05818 0.11646 = 0.10249 0.01504 0.04281 0.01341 C7 1 0.472872 0.684031 0.152670 11.00000 0.14709 0.11654 = 0.20591 0.01563 0.06177 0.00978 C024 1 0.690997 0.287547 0.478222 11.00000 0.05733 0.09953 = 0.10463 0.00768 0.03302 -0.00263 AFIX 23 H02Q 2 0.711182 0.271796 0.491964 11.00000 -1.20000 H02R 2 0.689041 0.304204 0.458749 11.00000 -1.20000 AFIX 0 C025 1 0.627883 0.160741 0.436654 11.00000 0.07243 0.08186 = 0.09765 0.01822 0.04424 0.00011 C026 1 0.618388 0.507254 0.409830 11.00000 0.05950 0.08346 = 0.11140 -0.01534 0.03078 -0.00517 C027 1 0.623469 0.147861 0.214808 11.00000 0.06106 0.08861 = 0.09787 0.01820 0.04254 0.01954 C028 1 0.605644 0.537689 0.330425 11.00000 0.08245 0.06778 = 0.10131 0.01665 0.03289 0.00948 C029 1 0.698124 0.141014 0.306018 11.00000 0.07897 0.11000 = 0.09555 0.01527 0.05004 0.01606 AFIX 23 H02T 2 0.705013 0.111183 0.295701 11.00000 -1.20000 H02U 2 0.681963 0.167303 0.289295 11.00000 -1.20000 AFIX 0 C030 1 0.747074 0.189306 0.323054 11.00000 0.07990 0.14369 = 0.10870 0.01744 0.05661 0.02443 AFIX 43 H030 2 0.749789 0.154809 0.312029 11.00000 -1.20000 AFIX 0 C31 1 0.571073 -0.081803 0.357783 11.00000 0.13323 0.08830 = 0.14524 0.00244 0.08713 -0.01720 C031 1 0.491266 0.062476 0.121836 11.00000 0.06789 0.10299 = 0.10011 0.00467 0.03473 0.02433 C032 1 0.623181 0.507470 0.297037 11.00000 0.09504 0.07087 = 0.10565 0.02223 0.05094 -0.00156 C033 1 0.472534 0.103729 0.097197 11.00000 0.08685 0.11626 = 0.10907 -0.02078 0.05195 0.01378 C034 1 0.767314 0.239154 0.336259 11.00000 0.06988 0.14699 = 0.12505 0.00261 0.05693 0.00002 C035 1 0.626331 0.507560 0.199907 11.00000 0.07498 0.11906 = 0.11730 0.03440 0.05660 -0.00049 C036 1 0.645679 0.101679 0.223615 11.00000 0.06940 0.11324 = 0.10709 0.01953 0.04151 0.02505 AFIX 43 H036 2 0.649755 0.069794 0.239283 11.00000 -1.20000 AFIX 0 C037 1 0.629485 0.607083 0.393700 11.00000 0.09449 0.09463 = 0.11992 0.00141 0.04069 -0.00110 AFIX 43 H037 2 0.628752 0.633412 0.377693 11.00000 -1.20000 AFIX 0 C37 1 0.572926 -0.086937 0.228641 11.00000 0.12338 0.08172 = 0.15079 0.02448 0.05690 0.00574 C038 1 0.656227 0.149980 0.187545 11.00000 0.07532 0.13490 = 0.12108 0.00918 0.05727 0.02230 AFIX 43 H038 2 0.667470 0.150243 0.178194 11.00000 -1.20000 AFIX 0 C039 1 0.763342 0.289985 0.349765 11.00000 0.07840 0.13736 = 0.11671 0.01431 0.05337 0.00287 AFIX 43 H039 2 0.776775 0.325706 0.357326 11.00000 -1.20000 AFIX 0 C040 1 0.662719 0.125692 0.489189 11.00000 0.10834 0.12889 = 0.10796 0.04534 0.03946 -0.00206 C041 1 0.473380 0.398153 0.072246 11.00000 0.09163 0.16058 = 0.11101 0.05349 0.05984 0.02229 C042 1 0.645722 0.590837 0.447259 11.00000 0.10434 0.09683 = 0.11369 -0.01419 0.03944 -0.01125 AFIX 43 H042 2 0.656007 0.606380 0.468199 11.00000 -1.20000 AFIX 0 C43 1 0.605759 0.692933 0.285907 11.00000 0.16017 0.09377 = 0.15164 0.02746 0.07652 0.00979 C043 1 0.693970 0.402442 0.539748 11.00000 0.09790 0.12376 = 0.08718 0.00214 0.03824 0.01466 C044 1 0.582222 0.598743 0.184745 11.00000 0.10458 0.10774 = 0.14820 0.05092 0.06953 0.00043 AFIX 43 H044 2 0.566998 0.629396 0.179353 11.00000 -1.20000 AFIX 0 C45 1 0.449374 0.494663 0.025017 11.00000 0.19755 0.21960 = 0.18680 0.06899 0.10931 0.04242 C045 1 0.644216 0.631378 0.424471 11.00000 0.09711 0.08864 = 0.12486 0.00389 0.03733 -0.00614 C046 1 0.435350 0.124791 0.038244 11.00000 0.10789 0.15515 = 0.10767 -0.01258 0.04266 0.04326 AFIX 23 H04G 2 0.421281 0.093033 0.022571 11.00000 -1.20000 H04H 2 0.424916 0.151177 0.045805 11.00000 -1.20000 AFIX 0 C047 1 0.606090 0.619498 0.184102 11.00000 0.09162 0.11276 = 0.14375 0.04090 0.05962 -0.01352 C48 1 0.699771 0.554398 0.386961 10.50000 0.24104 0.23138 = 0.24628 -0.00943 0.14057 0.00028 AFIX 3 H48A 2 0.702461 0.542268 0.369861 10.50000 -1.50000 H48B 2 0.717531 0.575108 0.403831 10.50000 -1.50000 H48C 2 0.683601 0.585738 0.379291 10.50000 -1.50000 AFIX 0 C49 1 0.698541 0.487234 0.431728 10.50000 0.17696 0.13161 = 0.20137 -0.01191 0.10867 0.00889 AFIX 3 H49A 2 0.717791 0.499704 0.449198 10.50000 -1.50000 H49B 2 0.693921 0.442154 0.435008 10.50000 -1.50000 H49C 2 0.684051 0.518224 0.430438 10.50000 -1.50000 AFIX 0 C050 1 0.686214 -0.004372 0.239608 11.00000 0.10122 0.15418 = 0.19231 0.01603 0.06426 0.05750 AFIX 3 H05V 2 0.700804 -0.038042 0.243578 11.00000 -1.50000 H05W 2 0.667165 -0.025452 0.230368 11.00000 -1.50000 H05X 2 0.691314 0.017068 0.259298 11.00000 -1.50000 AFIX 0 C83 1 0.673568 0.071722 0.515693 11.00000 0.16447 0.16374 = 0.15164 0.04999 0.06420 -0.02165 C053 1 0.675529 -0.127484 0.354719 11.00000 0.15280 0.09230 = 0.26533 0.04037 0.11770 0.05056 AFIX 3 H05Y 2 0.677139 -0.114334 0.374259 11.00000 -1.50000 H 2 0.682139 -0.173424 0.356439 11.00000 -1.50000 HA 2 0.655259 -0.124044 0.337469 11.00000 -1.50000 AFIX 0 C20 1 0.610411 0.695171 0.178741 11.00000 0.14354 0.11959 = 0.16734 0.04555 0.07340 -0.01243 C057 1 0.724299 -0.082660 0.372072 11.00000 0.11627 0.11574 = 0.17429 0.03586 0.03588 0.05070 AFIX 3 H05Z 2 0.734789 -0.055010 0.365281 11.00000 -1.50000 HB 2 0.731999 -0.127950 0.375901 11.00000 -1.50000 HC 2 0.726789 -0.064420 0.391342 11.00000 -1.50000 AFIX 0 C058 1 0.678275 0.013476 0.186643 11.00000 0.15714 0.20318 = 0.17838 0.00308 0.07666 0.08784 AFIX 3 H05 2 0.679395 0.046346 0.173023 11.00000 -1.50000 HD 2 0.658715 -0.005414 0.176063 11.00000 -1.50000 HE 2 0.692375 -0.021934 0.191383 11.00000 -1.50000 AFIX 0 C061 1 0.710432 0.373076 0.144661 11.00000 0.16799 0.25913 = 0.19418 -0.02542 0.13267 -0.05957 AFIX 3 H06A 2 0.711022 0.325876 0.140401 11.00000 -1.50000 H06B 2 0.723532 0.397776 0.140431 11.00000 -1.50000 H06C 2 0.690642 0.389786 0.131241 11.00000 -1.50000 AFIX 0 C68 1 0.560164 0.110266 0.114060 10.50000 0.16646 0.15551 = 0.16003 -0.01035 0.07669 -0.00048 AFIX 13 H68 2 0.575744 0.138869 0.115247 10.50000 -1.20000 AFIX 0 C77 1 0.578501 0.048511 0.128545 10.50000 0.15629 0.21690 = 0.18801 -0.07808 0.10185 0.04967 AFIX 3 H77A 2 0.576551 0.021591 0.111375 10.50000 -1.50000 H77B 2 0.570991 0.023731 0.139495 10.50000 -1.50000 H77C 2 0.599031 0.059021 0.143185 10.50000 -1.50000 AFIX 0 C64 1 0.491292 -0.091695 0.075503 11.00000 0.16109 0.15863 = 0.15481 -0.03567 0.07641 0.02988 C065 1 0.462086 0.437455 0.022468 11.00000 0.20121 0.21162 = 0.16373 0.08083 0.11863 0.03569 AFIX 43 H065 2 0.462388 0.431592 0.003975 11.00000 -1.20000 AFIX 66 C90 1 0.434233 0.219474 -0.027068 11.00000 0.15492 0.20126 = 0.10993 0.01096 0.08351 0.04664 C91 1 0.453867 0.270365 -0.011044 11.00000 0.16486 0.25990 = 0.18196 0.00708 0.12475 0.02470 AFIX 43 H91 2 0.456826 0.303982 -0.022259 11.00000 -1.20000 AFIX 65 C92 1 0.469173 0.272070 0.021390 11.00000 0.12694 0.21267 = 0.11014 0.02629 0.07984 0.05369 C93 1 0.464844 0.222883 0.037801 11.00000 0.10918 0.17208 = 0.14912 0.00492 0.09232 0.04368 C94 1 0.445209 0.171992 0.021777 11.00000 0.12969 0.18771 = 0.06369 0.00720 0.04848 0.06180 C95 1 0.429903 0.170287 -0.010657 11.00000 0.13800 0.21108 = 0.18798 -0.00752 0.09815 0.04650 AFIX 43 H95 2 0.416484 0.135504 -0.021609 11.00000 -1.20000 AFIX 0 PART 1 F1 3 0.552407 0.408482 0.071441 101.00000 0.12664 0.24614 = 0.18246 0.11965 0.09717 0.04304 F3 3 0.593628 0.372777 0.106781 101.00000 0.10028 0.35482 = 0.19142 0.12429 0.09790 0.02181 F5 3 0.562778 0.300359 0.069602 101.00000 0.14981 0.30002 = 0.18804 0.07160 0.11001 0.03625 C24 1 0.422966 0.514939 -0.027844 81.00000 0.21484 0.21241 = 0.20637 0.06211 0.07151 -0.00652 AFIX 3 H24A 2 0.427796 0.468019 -0.022504 81.00000 -1.50000 H24B 2 0.422426 0.524869 -0.047124 81.00000 -1.50000 H24C 2 0.403956 0.524209 -0.030854 81.00000 -1.50000 AFIX 0 C75 1 0.399248 0.164287 -0.075789 111.00000 0.18407 0.22192 = 0.12665 -0.00306 0.09561 0.05051 AFIX 3 H75A 2 0.411358 0.127507 -0.075049 111.00000 -1.50000 H75B 2 0.383458 0.171807 -0.097419 111.00000 -1.50000 H75C 2 0.391088 0.153327 -0.063059 111.00000 -1.50000 AFIX 0 C62 1 0.701428 0.088206 0.543898 51.00000 0.14685 0.15984 = 0.12866 0.06526 0.04384 -0.00466 AFIX 3 H62A 2 0.714618 0.102056 0.537238 51.00000 -1.50000 H62B 2 0.709448 0.049316 0.557508 51.00000 -1.50000 H62C 2 0.699118 0.124506 0.555288 51.00000 -1.50000 AFIX 0 C80 1 0.647759 0.047913 0.517842 51.00000 0.15525 0.17998 = 0.15237 0.07553 0.07045 -0.02704 AFIX 3 H80A 2 0.641559 0.084663 0.525672 51.00000 -1.50000 H80B 2 0.653099 0.009823 0.531912 51.00000 -1.50000 H80C 2 0.631849 0.035403 0.496922 51.00000 -1.50000 AFIX 0 C10 1 0.689517 0.695935 0.458725 61.00000 0.15391 0.12522 = 0.16439 -0.02679 0.05202 -0.04814 AFIX 3 H10A 2 0.692297 0.679005 0.478365 61.00000 -1.50000 H10B 2 0.697567 0.740785 0.462045 61.00000 -1.50000 H10C 2 0.699447 0.666795 0.451785 61.00000 -1.50000 AFIX 0 C11 1 0.650815 0.738272 0.404619 61.00000 0.18852 0.09979 = 0.16616 -0.00887 0.06982 -0.04164 AFIX 3 H11A 2 0.661645 0.713222 0.397439 61.00000 -1.50000 H11B 2 0.658525 0.783492 0.410109 61.00000 -1.50000 H11C 2 0.630275 0.739952 0.387909 61.00000 -1.50000 AFIX 0 C14 1 0.642437 0.741405 0.445361 61.00000 0.18335 0.10964 = 0.14983 -0.04212 0.05891 -0.02216 AFIX 3 H14A 2 0.622557 0.748285 0.427802 61.00000 -1.50000 H14B 2 0.651997 0.784445 0.453112 61.00000 -1.50000 H14C 2 0.642097 0.717845 0.462151 61.00000 -1.50000 AFIX 0 C82 1 0.682109 0.006208 0.501384 51.00000 0.17451 0.15266 = 0.16324 0.05724 0.04766 0.00380 AFIX 3 H82A 2 0.668009 0.002688 0.478884 51.00000 -1.50000 H82B 2 0.681579 -0.034372 0.511754 51.00000 -1.50000 H82C 2 0.701579 0.012238 0.505144 51.00000 -1.50000 AFIX 0 C6 1 0.442876 0.696275 0.128245 21.00000 0.13008 0.13986 = 0.21862 -0.00282 0.07251 0.02673 AFIX 3 H6A 2 0.447846 0.703545 0.112465 21.00000 -1.50000 H6B 2 0.433956 0.736455 0.130435 21.00000 -1.50000 H6C 2 0.429196 0.659215 0.121845 21.00000 -1.50000 AFIX 0 C86 1 0.496818 0.734876 0.147592 21.00000 0.17103 0.12501 = 0.20947 0.00755 0.06687 0.00274 AFIX 3 H86A 2 0.512658 0.728386 0.169262 21.00000 -1.50000 H86B 2 0.489318 0.780175 0.144922 21.00000 -1.50000 H86C 2 0.504048 0.727755 0.133682 21.00000 -1.50000 AFIX 0 C4 1 0.476117 0.685270 0.184542 21.00000 0.12386 0.10809 = 0.19472 -0.00355 0.07037 0.02502 AFIX 3 H4A 2 0.478157 0.639160 0.191562 21.00000 -1.50000 H4B 2 0.458777 0.704760 0.182682 21.00000 -1.50000 H4C 2 0.493257 0.710610 0.199752 21.00000 -1.50000 AFIX 0 C27 1 0.586815 -0.109420 0.392771 41.00000 0.14546 0.08537 = 0.15662 0.01815 0.07174 -0.02461 AFIX 3 H27A 2 0.607565 -0.112320 0.400581 41.00000 -1.50000 H27B 2 0.579465 -0.153470 0.393331 41.00000 -1.50000 H27C 2 0.583805 -0.078890 0.405891 41.00000 -1.50000 AFIX 0 C29 1 0.540379 -0.078273 0.348991 41.00000 0.12351 0.10189 = 0.16513 0.00828 0.08226 -0.04125 AFIX 3 H29A 2 0.539359 -0.044223 0.362231 41.00000 -1.50000 H29B 2 0.534229 -0.121013 0.352811 41.00000 -1.50000 H29C 2 0.527569 -0.065993 0.326991 41.00000 -1.50000 AFIX 0 C30 1 0.576143 -0.130075 0.337884 41.00000 0.14432 0.07389 = 0.15274 -0.00228 0.07673 -0.02484 AFIX 3 H30A 2 0.566483 -0.114285 0.316244 41.00000 -1.50000 H30B 2 0.569053 -0.174515 0.338214 41.00000 -1.50000 H30C 2 0.597153 -0.131775 0.346864 41.00000 -1.50000 AFIX 0 C33 1 0.554713 -0.097765 0.243739 71.00000 0.16606 0.09380 = 0.15538 0.04129 0.05599 0.00464 AFIX 3 H33A 2 0.563273 -0.071195 0.262839 71.00000 -1.50000 H33B 2 0.554883 -0.144705 0.248899 71.00000 -1.50000 H33C 2 0.534633 -0.083475 0.229279 71.00000 -1.50000 AFIX 0 C34 1 0.603153 -0.102169 0.252200 71.00000 0.12755 0.09136 = 0.13993 0.05304 0.04569 0.02305 AFIX 3 H34A 2 0.615743 -0.083169 0.245680 71.00000 -1.50000 H34B 2 0.605863 -0.150349 0.254310 71.00000 -1.50000 H34C 2 0.608153 -0.083059 0.272290 71.00000 -1.50000 AFIX 0 C35 1 0.558837 -0.136190 0.200874 71.00000 0.13506 0.07653 = 0.15135 0.02128 0.06164 0.01355 AFIX 3 H35A 2 0.538417 -0.123950 0.187054 71.00000 -1.50000 H35B 2 0.560127 -0.180930 0.209114 71.00000 -1.50000 H35C 2 0.568517 -0.135330 0.189104 71.00000 -1.50000 AFIX 0 C38 1 0.634486 0.715546 0.291158 31.00000 0.17114 0.08693 = 0.16992 0.02979 0.07623 -0.02520 AFIX 3 H38A 2 0.633357 0.762526 0.285628 31.00000 -1.50000 H38B 2 0.639356 0.689176 0.278248 31.00000 -1.50000 H38C 2 0.649507 0.709496 0.313228 31.00000 -1.50000 AFIX 0 C40 1 0.597455 0.740901 0.303119 31.00000 0.18342 0.10062 = 0.17230 0.02913 0.08103 0.01303 AFIX 3 H40A 2 0.609035 0.731711 0.325599 31.00000 -1.50000 H40B 2 0.576865 0.734731 0.295449 31.00000 -1.50000 H40C 2 0.600795 0.786721 0.299339 31.00000 -1.50000 AFIX 0 C41 1 0.582547 0.689878 0.252318 31.00000 0.17905 0.08669 = 0.14416 0.03887 0.07317 0.00899 AFIX 3 H41A 2 0.579597 0.734788 0.243718 31.00000 -1.50000 H41B 2 0.564267 0.673098 0.249158 31.00000 -1.50000 H41C 2 0.589077 0.660728 0.241698 31.00000 -1.50000 AFIX 0 C50 1 0.461196 0.581846 -0.002099 81.00000 0.24176 0.21106 = 0.20650 0.05566 0.10259 -0.00093 AFIX 3 H50A 2 0.476746 0.596576 0.018631 81.00000 -1.50000 H50B 2 0.453826 0.619876 -0.016349 81.00000 -1.50000 H50C 2 0.468786 0.548446 -0.010049 81.00000 -1.50000 AFIX 0 C52 1 0.438327 0.226392 -0.074419 111.00000 0.16247 0.22952 = 0.11743 0.01754 0.09893 0.05213 AFIX 3 H52A 2 0.442927 0.272772 -0.075819 111.00000 -1.50000 H52B 2 0.429287 0.205692 -0.095079 111.00000 -1.50000 H52C 2 0.456198 0.202582 -0.059749 111.00000 -1.50000 AFIX 0 C54 1 0.423036 0.609016 0.010830 81.00000 0.22550 0.18858 = 0.18428 0.06435 0.09485 0.02245 AFIX 3 H54A 2 0.403056 0.592666 0.000450 81.00000 -1.50000 H54B 2 0.423056 0.654116 0.003620 81.00000 -1.50000 H54C 2 0.431586 0.609376 0.033490 81.00000 -1.50000 AFIX 0 C56 1 0.395515 0.286645 -0.076261 111.00000 0.16173 0.22334 = 0.15326 0.00455 0.09895 0.04146 AFIX 3 H56A 2 0.383845 0.284215 -0.066701 111.00000 -1.50000 H56B 2 0.382845 0.281785 -0.098941 111.00000 -1.50000 H56C 2 0.405425 0.329615 -0.071391 111.00000 -1.50000 AFIX 0 C58 1 0.463085 -0.128321 0.061010 91.00000 0.17382 0.15547 = 0.17995 -0.03436 0.07638 0.02569 AFIX 3 H58A 2 0.454755 -0.117631 0.073590 91.00000 -1.50000 H58B 2 0.466805 -0.176111 0.062080 91.00000 -1.50000 H58C 2 0.449485 -0.115421 0.039280 91.00000 -1.50000 AFIX 0 C60 1 0.501419 -0.083795 0.052326 91.00000 0.16838 0.17857 = 0.15839 -0.04608 0.08532 0.04864 AFIX 3 H60A 2 0.487959 -0.054415 0.035276 91.00000 -1.50000 H60B 2 0.501979 -0.126995 0.043776 91.00000 -1.50000 H60C 2 0.520839 -0.064145 0.063386 91.00000 -1.50000 AFIX 0 C66 1 0.514470 -0.131158 0.104448 91.00000 0.16221 0.14631 = 0.18085 -0.00114 0.07846 0.04370 AFIX 3 H66A 2 0.532449 -0.105308 0.115258 91.00000 -1.50000 H66B 2 0.518130 -0.173818 0.097888 91.00000 -1.50000 H66C 2 0.507540 -0.138878 0.118588 91.00000 -1.50000 AFIX 0 PART 2 F2 3 0.583761 0.415988 0.106868 -101.00000 0.16254 0.33474 = 0.18402 0.13523 0.08324 0.04221 F4 3 0.580387 0.311197 0.082409 -101.00000 0.13665 0.30933 = 0.17245 0.05965 0.12678 0.04785 F6 3 0.546288 0.363689 0.059140 -101.00000 0.15455 0.26890 = 0.18625 0.06311 0.10747 0.02448 C81 1 0.657506 0.005697 0.502495 -51.00000 0.16355 0.15644 = 0.15440 0.05042 0.06662 -0.00991 AFIX 3 H81A 2 0.637965 0.018477 0.496955 -51.00000 -1.50000 H81B 2 0.665655 -0.025893 0.519885 -51.00000 -1.50000 H81C 2 0.656626 -0.014933 0.484465 -51.00000 -1.50000 AFIX 0 C73 1 0.444916 0.535382 -0.022011 -81.00000 0.23128 0.21936 = 0.20454 0.05691 0.10210 -0.01304 AFIX 3 H73A 2 0.464536 0.530812 -0.018021 -81.00000 -1.50000 H73B 2 0.433096 0.562042 -0.040881 -81.00000 -1.50000 H73C 2 0.436176 0.491352 -0.024981 -81.00000 -1.50000 AFIX 0 C74 1 0.406466 0.533060 -0.018111 -81.00000 0.21952 0.19679 = 0.17310 0.06600 0.09030 0.01154 AFIX 3 H74A 2 0.399976 0.568260 -0.009811 -81.00000 -1.50000 H74B 2 0.402086 0.489710 -0.012761 -81.00000 -1.50000 H74C 2 0.396366 0.537280 -0.040871 -81.00000 -1.50000 AFIX 0 C15 1 0.387188 0.231898 -0.080710 -111.00000 0.16832 0.21444 = 0.15551 0.01012 0.08602 0.03330 AFIX 3 H15A 2 0.382688 0.184418 -0.083500 -111.00000 -1.50000 H15B 2 0.378688 0.253158 -0.101220 -111.00000 -1.50000 H15C 2 0.379128 0.252048 -0.069250 -111.00000 -1.50000 AFIX 0 C9 1 0.586463 -0.081283 0.263354 -71.00000 0.15161 0.08784 = 0.14909 0.04431 0.05354 0.00211 AFIX 3 H9A 2 0.601223 -0.046353 0.271284 -71.00000 -1.50000 H9B 2 0.595684 -0.123823 0.272794 -71.00000 -1.50000 H9C 2 0.572043 -0.070703 0.268744 -71.00000 -1.50000 AFIX 0 C8 1 0.708420 0.054359 0.530091 -51.00000 0.16736 0.15893 = 0.14702 0.04321 0.06223 0.00473 AFIX 3 H8A 2 0.708960 0.024029 0.515241 -51.00000 -1.50000 H8B 2 0.715030 0.031019 0.549781 -51.00000 -1.50000 H8C 2 0.721160 0.092279 0.533921 -51.00000 -1.50000 AFIX 0 C65 1 0.466355 0.713461 0.120041 -21.00000 0.18281 0.14703 = 0.21154 0.00878 0.07857 0.01160 AFIX 3 H65A 2 0.487505 0.713171 0.130121 -21.00000 -1.50000 H65B 2 0.457435 0.693341 0.099281 -21.00000 -1.50000 H65C 2 0.459585 0.759281 0.118021 -21.00000 -1.50000 AFIX 0 C19 1 0.560337 -0.090065 0.380469 -41.00000 0.14088 0.10779 = 0.16809 0.00398 0.08226 -0.03276 AFIX 3 H19A 2 0.577807 -0.088955 0.401499 -41.00000 -1.50000 H19B 2 0.550507 -0.132775 0.377159 -41.00000 -1.50000 H19C 2 0.547287 -0.054105 0.378309 -41.00000 -1.50000 AFIX 0 C5 1 0.446831 0.683931 0.153216 -21.00000 0.11559 0.12232 = 0.17919 0.00635 0.09119 0.01367 AFIX 3 H5A 2 0.433461 0.656511 0.135196 -21.00000 -1.50000 H5B 2 0.439121 0.729111 0.150156 -21.00000 -1.50000 H5C 2 0.448841 0.665101 0.172166 -21.00000 -1.50000 AFIX 0 C3 1 0.495147 0.737430 0.170272 -21.00000 0.12536 0.08732 = 0.20411 -0.00009 0.06845 0.00884 AFIX 3 H3A 2 0.498707 0.713480 0.188872 -21.00000 -1.50000 H3B 2 0.513528 0.743970 0.171392 -21.00000 -1.50000 H3C 2 0.486447 0.780649 0.169252 -21.00000 -1.50000 AFIX 0 C63 1 0.672195 0.123341 0.536343 -51.00000 0.15423 0.16869 = 0.14650 0.06154 0.06555 -0.01345 AFIX 3 H63A 2 0.691715 0.134271 0.553833 -51.00000 -1.50000 H63B 2 0.660655 0.105661 0.544443 -51.00000 -1.50000 H63C 2 0.662925 0.163411 0.524073 -51.00000 -1.50000 AFIX 0 C25 1 0.574428 0.705538 0.272831 -31.00000 0.17123 0.10653 = 0.15089 0.03983 0.07814 0.00551 AFIX 3 H25A 2 0.568978 0.692578 0.287761 -31.00000 -1.50000 H25B 2 0.562428 0.681258 0.253241 -31.00000 -1.50000 H25C 2 0.571378 0.753308 0.268841 -31.00000 -1.50000 AFIX 0 C26 1 0.592461 -0.131887 0.358979 -41.00000 0.14173 0.06372 = 0.15552 0.00088 0.06478 -0.00524 AFIX 3 H26A 2 0.598681 -0.120997 0.344439 -41.00000 -1.50000 H26B 2 0.583731 -0.176177 0.354189 -41.00000 -1.50000 H26C 2 0.609321 -0.131137 0.380419 -41.00000 -1.50000 AFIX 0 C28 1 0.543147 -0.083238 0.324667 -41.00000 0.14391 0.10049 = 0.17194 0.00881 0.07649 -0.04551 AFIX 3 H28A 2 0.533047 -0.040958 0.321337 -41.00000 -1.50000 H28B 2 0.530557 -0.119678 0.323247 -41.00000 -1.50000 H28C 2 0.548027 -0.088988 0.308707 -41.00000 -1.50000 AFIX 0 C32 1 0.547008 -0.130426 0.213659 -71.00000 0.15559 0.08714 = 0.16426 0.02752 0.04266 -0.01064 AFIX 3 H32A 2 0.531908 -0.109656 0.215909 -71.00000 -1.50000 H32B 2 0.551958 -0.173856 0.223959 -71.00000 -1.50000 H32C 2 0.539858 -0.136046 0.191459 -71.00000 -1.50000 AFIX 0 C36 1 0.599597 -0.109479 0.227224 -71.00000 0.12661 0.06860 = 0.15346 0.01898 0.05146 0.02289 AFIX 3 H36A 2 0.593957 -0.117529 0.205574 -71.00000 -1.50000 H36B 2 0.607617 -0.150249 0.239404 -71.00000 -1.50000 H36C 2 0.614257 -0.074329 0.236214 -71.00000 -1.50000 AFIX 0 C39 1 0.615658 0.740461 0.313384 -31.00000 0.16308 0.10524 = 0.16933 0.02110 0.07329 0.00034 AFIX 3 H39A 2 0.636808 0.744581 0.324554 -31.00000 -1.50000 H39B 2 0.610078 0.722701 0.327544 -31.00000 -1.50000 H39C 2 0.606778 0.784161 0.305834 -31.00000 -1.50000 AFIX 0 C42 1 0.610614 0.702724 0.260207 -31.00000 0.16551 0.10107 = 0.14827 0.02908 0.08042 0.00246 AFIX 3 H42A 2 0.619544 0.746444 0.262987 -31.00000 -1.50000 H42B 2 0.592754 0.700334 0.239557 -31.00000 -1.50000 H42C 2 0.624104 0.668304 0.261927 -31.00000 -1.50000 AFIX 0 C44 1 0.676215 0.725006 0.465544 -61.00000 0.15200 0.11910 = 0.13710 -0.03419 0.07102 -0.02103 AFIX 3 H44A 2 0.665275 0.716566 0.475574 -61.00000 -1.50000 H44B 2 0.680825 0.772356 0.466984 -61.00000 -1.50000 H44C 2 0.694235 0.699247 0.476094 -61.00000 -1.50000 AFIX 0 C46 1 0.681181 0.697138 0.425963 -61.00000 0.16281 0.11121 = 0.15815 -0.01296 0.06279 -0.04181 AFIX 3 H46A 2 0.694591 0.661388 0.438383 -61.00000 -1.50000 H46B 2 0.691451 0.739698 0.432333 -61.00000 -1.50000 H46C 2 0.673681 0.689418 0.403803 -61.00000 -1.50000 AFIX 0 C47 1 0.634640 0.752238 0.417012 -61.00000 0.17094 0.11029 = 0.15209 -0.01353 0.06352 -0.02506 AFIX 3 H47A 2 0.618290 0.764188 0.419122 -61.00000 -1.50000 H47B 2 0.627320 0.732988 0.396312 -61.00000 -1.50000 H47C 2 0.646070 0.791968 0.419532 -61.00000 -1.50000 AFIX 0 C51 1 0.422566 0.302951 -0.066266 -111.00000 0.18711 0.23125 = 0.16323 0.00322 0.08931 0.02768 AFIX 3 H51A 2 0.408926 0.319391 -0.060696 -111.00000 -1.50000 H51B 2 0.414606 0.310671 -0.088526 -111.00000 -1.50000 H51C 2 0.441086 0.326381 -0.053926 -111.00000 -1.50000 AFIX 0 C53 1 0.428370 0.169402 -0.076198 -111.00000 0.16969 0.20986 = 0.13332 0.00962 0.09327 0.02652 AFIX 3 H53A 2 0.449610 0.171192 -0.064468 -111.00000 -1.50000 H53B 2 0.420740 0.177752 -0.098358 -111.00000 -1.50000 H53C 2 0.422150 0.125432 -0.073768 -111.00000 -1.50000 AFIX 0 C55 1 0.454263 0.619741 0.018357 -81.00000 0.23716 0.21950 = 0.20785 0.05364 0.10621 0.01111 AFIX 3 H55A 2 0.450993 0.613031 0.035487 -81.00000 -1.50000 H55B 2 0.439053 0.648501 0.002497 -81.00000 -1.50000 H55C 2 0.473233 0.640601 0.026457 -81.00000 -1.50000 AFIX 0 C61 1 0.479460 -0.088151 0.041152 -91.00000 0.17128 0.16325 = 0.16359 -0.03409 0.08478 0.02684 AFIX 3 H61A 2 0.462070 -0.084781 0.042292 -91.00000 -1.50000 H61B 2 0.481080 -0.133321 0.035062 -91.00000 -1.50000 H61C 2 0.478040 -0.056641 0.025612 -91.00000 -1.50000 AFIX 0 C1 1 0.521834 -0.067915 0.083502 -91.00000 0.17184 0.16488 = 0.16828 -0.02123 0.07943 0.02579 AFIX 3 H1A 2 0.526784 -0.025965 0.095022 -91.00000 -1.50000 H1B 2 0.524624 -0.063545 0.065922 -91.00000 -1.50000 H1C 2 0.534384 -0.103245 0.097462 -91.00000 -1.50000 AFIX 0 C67 1 0.501672 -0.138050 0.104095 -91.00000 0.16251 0.14786 = 0.17107 -0.01526 0.07981 0.02138 AFIX 3 H67A 2 0.500982 -0.110270 0.119625 -91.00000 -1.50000 H67B 2 0.520082 -0.162280 0.114125 -91.00000 -1.50000 H67C 2 0.485552 -0.169720 0.095255 -91.00000 -1.50000 AFIX 0 PART 0 N04Z 4 0.752819 0.415218 0.274782 11.00000 0.16290 0.23702 = 0.28039 -0.02097 0.15093 -0.08828 C04I 1 0.710895 0.340454 0.269524 11.00000 0.08030 0.14512 = 0.15359 0.03023 0.07008 -0.00901 AFIX 3 H04I 2 0.706065 0.307154 0.253374 11.00000 -1.50000 H04J 2 0.693885 0.368304 0.263314 11.00000 -1.50000 H04K 2 0.716745 0.318144 0.289284 11.00000 -1.50000 AFIX 0 C04X 1 0.734134 0.381672 0.272553 11.00000 0.11679 0.15631 = 0.15621 0.00335 0.08263 -0.01776 N58 4 0.663141 -0.048158 0.417250 11.00000 0.29747 0.27802 = 0.34051 0.05059 0.14874 -0.00226 C57 1 0.673798 0.005025 0.420901 11.00000 0.25627 0.25450 = 0.27726 0.00830 0.13879 -0.00098 C59 1 0.685745 0.072196 0.425626 11.00000 0.15546 0.13964 = 0.28900 0.03644 0.10983 0.00227 AFIX 3 H59A 2 0.683215 0.087626 0.405966 11.00000 -1.50000 H59B 2 0.706435 0.071406 0.441836 11.00000 -1.50000 H59C 2 0.675605 0.102306 0.431966 11.00000 -1.50000 AFIX 0 PART 2 C17 1 0.632846 0.726634 0.211022 -121.00000 0.16973 0.11867 = 0.19783 0.02525 0.08340 -0.03132 AFIX 3 H17A 2 0.629506 0.773624 0.205172 -121.00000 -1.50000 H17B 2 0.653526 0.719294 0.226122 -121.00000 -1.50000 H17C 2 0.621716 0.714074 0.220432 -121.00000 -1.50000 AFIX 0 C23 1 0.624034 0.699500 0.160074 -121.00000 0.12630 0.12445 = 0.17485 0.04194 0.10219 -0.02307 AFIX 3 H23A 2 0.621984 0.743810 0.151154 -121.00000 -1.50000 H23B 2 0.618814 0.665950 0.143894 -121.00000 -1.50000 H23C 2 0.644184 0.692780 0.177164 -121.00000 -1.50000 AFIX 0 C22 1 0.580097 0.724921 0.155696 -121.00000 0.13809 0.11298 = 0.17181 0.05349 0.09565 -0.00632 AFIX 3 H22A 2 0.566317 0.722581 0.162576 -121.00000 -1.50000 H22B 2 0.573847 0.694941 0.137966 -121.00000 -1.50000 H22C 2 0.580827 0.770441 0.149336 -121.00000 -1.50000 AFIX 0 PART 0 C84 1 0.708887 0.345426 0.589266 11.00000 0.16620 0.22175 = 0.12682 -0.01586 0.08240 0.01044 AFIX 3 H84A 2 0.688627 0.334477 0.581626 11.00000 -1.50000 H84B 2 0.717597 0.309667 0.583776 11.00000 -1.50000 H84C 2 0.719617 0.350627 0.612006 11.00000 -1.50000 AFIX 0 C72 1 0.703360 0.465469 0.586973 11.00000 0.16521 0.21814 = 0.12960 -0.02111 0.06298 0.04587 AFIX 3 H72A 2 0.708740 0.505399 0.580123 11.00000 -1.50000 H72B 2 0.682620 0.466939 0.579353 11.00000 -1.50000 H72C 2 0.714590 0.463499 0.609833 11.00000 -1.50000 AFIX 0 C70 1 0.745264 0.415259 0.587766 11.00000 0.10260 0.22955 = 0.16328 -0.03885 0.03953 0.01292 AFIX 3 H70A 2 0.751424 0.377039 0.580676 11.00000 -1.50000 H70B 2 0.747884 0.456009 0.578956 11.00000 -1.50000 H70C 2 0.756984 0.417619 0.610616 11.00000 -1.50000 AFIX 0 C85 1 0.761882 0.557876 0.329817 11.00000 0.14288 0.17799 = 0.19544 0.01117 0.10719 -0.06784 AFIX 137 H85A 2 0.767170 0.547289 0.351149 11.00000 -1.50000 H85B 2 0.771307 0.599367 0.329891 11.00000 -1.50000 H85C 2 0.768255 0.521942 0.321750 11.00000 -1.50000 AFIX 0 C78 1 0.718084 0.573299 0.276307 11.00000 0.15695 0.17103 = 0.17570 0.02440 0.10453 -0.05710 AFIX 137 H78A 2 0.720753 0.531897 0.267957 11.00000 -1.50000 H78B 2 0.728381 0.609302 0.273148 11.00000 -1.50000 H78C 2 0.697373 0.583912 0.265446 11.00000 -1.50000 AFIX 0 C79 1 0.721338 0.628348 0.320845 11.00000 0.22754 0.18294 = 0.23246 -0.01178 0.14100 -0.09680 AFIX 137 H79A 2 0.700253 0.634349 0.308503 11.00000 -1.50000 H79B 2 0.730735 0.667289 0.318378 11.00000 -1.50000 H79C 2 0.727857 0.623025 0.342913 11.00000 -1.50000 AFIX 0 HKLF 4 REM 230420j_0m_a.res in C2/c REM wR2 = 0.3036, GooF = S = 1.051, Restrained GooF = 1.110 for all data REM R1 = 0.0902 for 15908 Fo > 4sig(Fo) and 0.1304 for all 28404 data REM 2516 parameters refined using 2173 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.978, deepest hole -0.540, 1-sigma level 0.076 Q1 1 0.7158 0.4998 0.4210 11.00000 0.05 0.98 Q2 1 0.5434 0.1279 0.1018 11.00000 0.05 0.90 Q3 1 0.5679 0.1051 0.1004 11.00000 0.05 0.86 Q4 1 0.5641 0.0785 0.0792 11.00000 0.05 0.63 Q5 1 0.6866 0.4888 0.4115 11.00000 0.05 0.62 Q6 1 0.7283 0.5202 0.4616 11.00000 0.05 0.61 Q7 1 0.6592 0.1705 0.5499 11.00000 0.05 0.52 Q8 1 0.7120 0.5434 0.3918 11.00000 0.05 0.50 Q9 1 0.6922 0.6150 0.3807 11.00000 0.05 0.49 Q10 1 0.7008 -0.0858 0.3903 11.00000 0.05 0.48 Q11 1 0.6112 0.6533 0.1290 11.00000 0.05 0.43 Q12 1 0.7293 0.5702 0.4174 11.00000 0.05 0.43 Q13 1 0.5302 0.3832 0.1311 11.00000 0.05 0.42 Q14 1 0.4324 0.4821 -0.0427 11.00000 0.05 0.41 Q15 1 0.5873 0.0558 0.1400 11.00000 0.05 0.40 Q16 1 0.7137 0.4695 0.4497 11.00000 0.05 0.39 Q17 1 0.4672 0.3622 0.0608 11.00000 0.05 0.39 Q18 1 0.6747 0.4330 0.5816 11.00000 0.05 0.38 Q19 1 0.6040 0.6642 0.1591 11.00000 0.05 0.37 Q20 1 0.4643 0.2135 0.0892 11.00000 0.05 0.37 Q21 1 0.4494 0.3872 0.0025 11.00000 0.05 0.37 Q22 1 0.4367 0.4523 0.0111 11.00000 0.05 0.37 Q23 1 0.5015 0.4786 0.1282 11.00000 0.05 0.36 Q24 1 0.3930 0.4915 -0.0312 11.00000 0.05 0.36 Q25 1 0.5997 0.5930 0.1591 11.00000 0.05 0.36 Q26 1 0.6866 0.5153 0.3831 11.00000 0.05 0.35 Q27 1 0.4372 0.4632 0.0305 11.00000 0.05 0.35 Q28 1 0.4591 0.5601 0.1043 11.00000 0.05 0.34 Q29 1 0.4811 0.2996 0.0280 11.00000 0.05 0.33 Q30 1 0.7908 0.1621 0.3121 11.00000 0.05 0.32 Q31 1 0.7294 0.1919 0.4181 11.00000 0.05 0.32 Q32 1 0.6519 0.2211 0.3894 11.00000 0.05 0.31 Q33 1 0.7082 0.0315 0.4476 11.00000 0.05 0.30 Q34 1 0.5729 0.5800 0.1600 11.00000 0.05 0.30 Q35 1 0.6199 0.5458 0.1688 11.00000 0.05 0.30 Q36 1 0.7892 0.3011 0.3079 11.00000 0.05 0.29 Q37 1 0.4796 0.6668 0.2085 11.00000 0.05 0.29 Q38 1 0.7268 0.3182 0.1685 11.00000 0.05 0.29 Q39 1 0.4884 0.6243 0.1712 11.00000 0.05 0.29 Q40 1 0.4656 0.2255 0.0188 11.00000 0.05 0.29 Q41 1 0.6810 0.1317 0.3314 11.00000 0.05 0.28 Q42 1 0.4580 0.1977 0.0278 11.00000 0.05 0.28 Q43 1 0.4671 0.3496 0.0428 11.00000 0.05 0.28 Q44 1 0.5371 0.4439 0.1195 11.00000 0.05 0.27 Q45 1 0.3854 0.1176 -0.0813 11.00000 0.05 0.27 Q46 1 0.5102 0.4652 0.1392 11.00000 0.05 0.27 Q47 1 0.4835 0.5240 0.1404 11.00000 0.05 0.27 Q48 1 0.5902 0.3209 0.1831 11.00000 0.05 0.27 Q49 1 0.7394 0.2704 0.2096 11.00000 0.05 0.27 Q50 1 0.4688 0.1984 0.0595 11.00000 0.05 0.27 Q51 1 0.7456 0.3858 0.2201 11.00000 0.05 0.26 Q52 1 0.7149 0.0610 0.4560 11.00000 0.05 0.26 Q53 1 0.4259 0.0835 0.0369 11.00000 0.05 0.25 Q54 1 0.6895 0.1114 0.3123 11.00000 0.05 0.25 Q55 1 0.4808 0.6074 0.1279 11.00000 0.05 0.25 Q56 1 0.5454 -0.0921 0.2506 11.00000 0.05 0.24 Q57 1 0.6088 0.0681 0.3293 11.00000 0.05 0.24 Q58 1 0.6913 0.2397 0.2399 11.00000 0.05 0.24 Q59 1 0.4686 0.4669 0.0262 11.00000 0.05 0.24 Q60 1 0.7094 0.0653 0.2521 11.00000 0.05 0.24 Q61 1 0.4917 0.6140 0.0303 11.00000 0.05 0.24 Q62 1 0.7011 0.1298 0.3392 11.00000 0.05 0.23 Q63 1 0.6390 0.3747 0.3895 11.00000 0.05 0.23 Q64 1 0.7058 0.2540 0.2488 11.00000 0.05 0.23 Q65 1 0.7197 0.1502 0.2213 11.00000 0.05 0.23 Q66 1 0.6311 0.1421 0.4691 11.00000 0.05 0.23 Q67 1 0.5183 0.6028 0.1944 11.00000 0.05 0.23 Q68 1 0.5089 0.2425 0.1908 11.00000 0.05 0.23 Q69 1 0.4239 0.1885 -0.0869 11.00000 0.05 0.23 Q70 1 0.7442 0.1615 0.3223 11.00000 0.05 0.22 Q71 1 0.6637 0.3607 0.3219 11.00000 0.05 0.22 Q72 1 0.4894 -0.1194 0.0870 11.00000 0.05 0.22 Q73 1 0.6424 0.2380 0.4477 11.00000 0.05 0.22 Q74 1 0.4452 0.2492 -0.0235 11.00000 0.05 0.22 Q75 1 0.4782 0.4207 0.0533 11.00000 0.05 0.22 Q76 1 0.7168 0.2240 0.3297 11.00000 0.05 0.22 Q77 1 0.4398 0.1500 0.0314 11.00000 0.05 0.22 Q78 1 0.5717 0.5120 0.1721 11.00000 0.05 0.22 Q79 1 0.8108 0.3461 0.3484 11.00000 0.05 0.22 Q80 1 0.4161 0.2809 0.0713 11.00000 0.05 0.21 Q81 1 0.7138 0.3735 0.5824 11.00000 0.05 0.21 Q82 1 0.6408 0.1502 0.2993 11.00000 0.05 0.21 Q83 1 0.5602 0.4343 0.1103 11.00000 0.05 0.21 Q84 1 0.5111 0.3313 0.1192 11.00000 0.05 0.21 Q85 1 0.5674 0.3662 0.3112 11.00000 0.05 0.21 Q86 1 0.5424 -0.0820 0.3618 11.00000 0.05 0.21 Q87 1 0.5147 0.4157 0.1599 11.00000 0.05 0.21 Q88 1 0.6234 0.6163 0.4010 11.00000 0.05 0.21 Q89 1 0.7837 0.0959 0.3188 11.00000 0.05 0.21 Q90 1 0.6220 0.4748 0.1820 11.00000 0.05 0.21 Q91 1 0.6522 0.3099 0.2772 11.00000 0.05 0.21 Q92 1 0.4673 0.2736 0.0617 11.00000 0.05 0.21 Q93 1 0.4522 0.4252 0.0577 11.00000 0.05 0.20 Q94 1 0.7168 0.5242 0.1819 11.00000 0.05 0.20 Q95 1 0.4429 0.6972 0.1403 11.00000 0.05 0.20 Q96 1 0.5951 0.4104 0.2091 11.00000 0.05 0.20 Q97 1 0.6122 0.7040 0.1193 11.00000 0.05 0.20 Q98 1 0.4692 0.3143 0.0685 11.00000 0.05 0.20 Q99 1 0.5080 0.2386 0.1210 11.00000 0.05 0.20 ; _shelx_res_checksum 44559 _shelx_fab_file ; -57 1 23 -12.7328 0.4614 -57 1 24 -0.4999 -0.6932 -57 1 25 -8.4599 -0.0982 -57 1 26 0.9892 0.5053 -57 1 27 -13.2564 0.4344 -57 1 28 -5.0947 0.0100 -57 1 29 -11.0775 -1.4750 -57 1 30 -5.1986 0.2012 -57 1 31 -2.0451 1.0135 -57 1 32 0.4979 -0.7929 -57 1 33 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42 2 0 0.3302 0.7091 42 2 1 0.5183 1.3191 42 2 2 8.3226 -0.2796 42 2 3 -1.4862 -0.1531 42 2 4 -5.2549 -0.0098 42 2 5 -2.5470 -0.7115 42 2 6 3.0969 0.0820 42 2 7 -5.5895 0.3872 42 2 8 -2.7229 0.1168 42 2 9 -8.0786 -0.2930 42 4 0 -8.0405 -0.8068 42 4 1 2.0911 0.5447 42 4 2 2.7758 0.0942 42 4 3 3.9842 -0.1572 42 4 4 2.3997 0.5705 42 4 5 -8.5536 0.0834 42 4 6 -2.4723 -0.2524 42 4 7 0.4029 0.1622 42 4 8 -2.6204 0.6089 42 6 0 8.9303 0.6621 42 6 1 -7.2657 0.3953 42 6 2 -5.1898 -0.4602 42 6 3 11.1220 0.5443 42 6 4 4.6852 0.4923 42 6 5 3.3155 -0.1087 42 6 6 1.9740 -1.0004 42 6 7 7.5279 -0.1939 42 8 0 -1.2942 0.0065 42 8 1 -0.0669 -0.1923 42 8 2 1.5742 -0.6545 42 8 3 3.4815 0.0578 42 8 4 4.9964 -0.8842 42 8 5 0.6002 -0.1832 42 10 0 2.0117 -0.9898 42 10 1 6.9767 0.6641 43 1 0 1.1901 -0.3185 43 1 1 3.3926 0.1955 43 1 2 11.0340 1.7473 43 1 3 -8.4480 -0.5558 43 1 4 -0.4280 0.5634 43 1 5 -0.5461 -0.3776 43 1 6 6.5010 -0.7743 43 1 7 -8.5882 -0.1966 43 1 8 2.2012 0.2353 43 3 0 1.4279 0.2462 43 3 1 -2.2738 0.3916 43 3 2 4.1169 -0.4476 43 3 3 -1.0297 0.6843 43 3 4 0.1822 0.1829 43 3 5 4.5592 -0.2583 43 3 6 11.4867 -0.2991 43 3 7 -3.6983 0.6078 43 3 8 -1.0203 0.4858 43 5 0 0.6023 0.4865 43 5 1 -11.3580 -0.2682 43 5 2 3.9466 0.4310 43 5 3 -0.2655 0.7353 43 5 4 1.1483 0.4856 43 5 5 -8.9406 -0.5969 43 5 6 -4.1186 -1.1772 43 7 0 4.4978 -0.0669 43 7 1 7.5873 0.5270 43 7 2 -9.5062 -0.2745 43 7 3 3.1246 -1.3666 43 7 4 8.1686 -0.6746 43 9 0 1.5799 0.2080 43 9 1 2.1879 0.2262 44 0 0 -0.8198 -1.6306 44 0 2 -10.9272 0.2566 44 0 4 3.2341 -0.4926 44 0 6 4.8784 -0.7617 44 2 0 -3.4453 1.0715 44 2 1 3.3019 0.3133 44 2 2 -0.8149 0.3493 44 2 3 3.4385 0.3176 44 2 4 -2.9033 0.2431 44 2 5 -2.8429 -0.8300 44 2 6 -4.6150 0.0974 44 2 7 2.1533 -0.2132 44 4 0 -7.7707 0.3869 44 4 1 -6.2153 -0.2425 44 4 2 5.6317 0.1490 44 4 3 1.7463 -0.1510 44 4 4 -1.0600 0.5822 44 4 5 0.6525 -0.0270 44 4 6 0.4388 -1.0702 44 6 0 9.1024 1.4008 44 6 1 -1.8942 -0.2131 44 6 2 -10.5650 -0.9043 44 6 3 9.2410 -0.6203 44 6 4 -6.4762 0.6639 44 8 0 2.8057 0.0010 44 8 1 5.6694 0.8161 45 1 0 -11.6646 -0.0426 45 1 1 4.8467 -0.1149 45 1 2 1.4279 1.3241 45 1 3 -4.8057 -0.0394 45 1 4 -8.3499 0.1588 45 1 5 -3.5812 0.0563 45 3 0 -5.7985 0.0022 45 3 1 2.3799 0.2885 45 3 2 3.8255 -0.2404 45 3 3 -2.1703 0.9721 45 3 4 0.5019 -0.0642 45 3 5 7.7532 -0.4971 45 5 0 -2.1549 -0.0143 45 5 1 -4.3117 -0.4301 45 5 2 -0.1885 -0.0176 45 5 3 3.0104 -0.9053 45 7 0 1.8956 0.4872 45 7 1 -6.9422 0.8990 46 0 0 5.8802 -0.3721 46 0 2 7.5359 -0.8586 46 0 4 13.0404 1.5864 46 2 0 -0.4520 -0.4833 46 2 1 1.5177 -0.5796 46 2 2 -0.3876 0.3052 46 2 3 0.4239 -0.1248 46 2 4 -4.4155 -1.2025 46 4 0 -2.9703 0.0199 46 4 1 1.9474 0.1755 46 4 2 1.3221 -1.7975 46 4 3 4.8702 0.9183 46 6 0 4.1932 0.8529 46 6 1 -3.0295 0.3711 47 1 0 -3.4972 0.2471 47 1 1 -0.0239 1.0594 47 1 2 11.8329 0.5801 47 3 0 -4.7972 0.4351 47 3 1 5.7153 -1.5824 47 3 2 -2.4034 -0.3991 47 5 0 6.8063 0.7162 48 0 0 -0.0871 1.6198 48 2 0 1.9299 -1.0661 0 0 0 0.0 0.0 ; _shelx_fab_checksum 1309 _olex2_submission_special_instructions 'No special instructions were received' ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-1-1 _audit_block_doi 10.5517/ccdc.csd.cc2bznzz _database_code_depnum_ccdc_archive 'CCDC 2174432' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2022-05-23 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; # start Validation Reply Form _vrf_THETM01_Ti16L4-1-1 ; PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5558 RESPONSE: A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data parameter ratio that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this. ; # end Validation Reply Form _audit_creation_date 2022-05-23 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _shelxl_version_number 2013-2 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C380 H456 O72 Ti16' _chemical_formula_sum 'C380 H456 O72 Ti16' _chemical_formula_weight 6941.82 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 37.9325(16) _cell_length_b 32.9482(15) _cell_length_c 37.0574(16) _cell_angle_alpha 90 _cell_angle_beta 113.305(2) _cell_angle_gamma 90 _cell_volume 42536(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9502 _cell_measurement_temperature 90.0 _cell_measurement_theta_max 48.10 _cell_measurement_theta_min 2.39 _shelx_estimated_absorpt_T_max 0.589 _shelx_estimated_absorpt_T_min 0.439 _exptl_absorpt_coefficient_mu 1.971 _exptl_absorpt_correction_T_max 0.5569 _exptl_absorpt_correction_T_min 0.314 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ? _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.084 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 14656 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0823 _diffrn_reflns_av_unetI/netI 0.0533 _diffrn_reflns_Laue_measured_fraction_full 0.795 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 290561 _diffrn_reflns_point_group_measured_fraction_full 0.795 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 48.329 _diffrn_reflns_theta_min 2.200 _diffrn_ambient_temperature 90.0 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.795 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 2.86 _diffrn_source_power 0.1997996 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 69.86 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 23541 _reflns_number_total 30587 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2013/2 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _refine_diff_density_max 1.384 _refine_diff_density_min -0.887 _refine_diff_density_rms 0.082 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2322 _refine_ls_number_reflns 30587 _refine_ls_number_restraints 286 _refine_ls_R_factor_all 0.0993 _refine_ls_R_factor_gt 0.0839 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0.033 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1582P)^2^+96.5700P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2501 _refine_ls_wR_factor_ref 0.2668 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C23-C48 1.5 with sigma of 0.01 C06L-C25 \\sim C29-C2A with sigma of 0.04 C04P-C25 \\sim C04P-C2A with sigma of 0.02 C04P-C32 \\sim C04P-C31 with sigma of 0.04 C06L-C32 \\sim C29-C31 with sigma of 0.04 C25-C32 \\sim C2A-C31 with sigma of 0.04 C04P-C06L \\sim C04P-C29 with sigma of 0.04 C23-C49 \\sim C23-C50 with sigma of 0.02 C33-C23 \\sim C52-C23 with sigma of 0.02 C23-C51 \\sim C23-C48 with sigma of 0.02 C063-C066 \\sim C26-C20 with sigma of 0.04 C044-C05C \\sim C044-C19 with sigma of 0.02 C05C-C063 \\sim C19-C26 with sigma of 0.04 C044-C066 \\sim C044-C20 with sigma of 0.02 C044-C063 \\sim C044-C26 with sigma of 0.04 C05C-C066 \\sim C19-C20 with sigma of 0.04 3. Uiso/Uaniso restraints and constraints C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C23 \\sim C33: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C4 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C30) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Others Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)= Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(1) Sof(C06L)=Sof(H06G)=Sof(H06H)=Sof(H06I)=Sof(C25)=Sof(H25A)=Sof(H25B)= Sof(H25C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1) Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)= Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=1-FVAR(2) Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)= Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(2) Sof(C47)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C24)=Sof(H24A)=Sof(H24B)= Sof(H24C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C42)=Sof(H42)=Sof(C45)= Sof(C46)=Sof(H46)=1-FVAR(3) Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C34)=Sof(C30)=Sof(H30A)=Sof(H30B)= Sof(H30C)=Sof(C35)=Sof(H35)=Sof(C27)=Sof(C13)=Sof(H13)=Sof(C40)=Sof(H40A)= Sof(H40B)=Sof(H40C)=FVAR(3) Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)= Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(4) Sof(C05C)=Sof(H05D)=Sof(H05E)=Sof(H05F)=Sof(C063)=Sof(H06P)=Sof(H06Q)= Sof(H06R)=Sof(C066)=Sof(H06S)=Sof(H06T)=Sof(H06U)=FVAR(4) 5.a Riding coordinates: C19(H19A,H19B,H19C) 5.b Ternary CH refined with riding coordinates: C04O(H04O), C05H(H05P) 5.c Secondary CH2 refined with riding coordinates: C01N(H01A,H01B), C02H(H02A,H02B), C02O(H02D,H02E), C02S(H02F,H02G), C02T(H02H, H02I), C02Y(H02J,H02M), C03C(H03A,H03B), C03D(H03C,H03D), C03J(H03F,H03G), C03M(H03I,H03J), C03Q(H03K,H03M), C03V(H03N,H03O), C5(H5A,H5B), C026(H02N, H02O), C029(H02Q,H02S), C1(H1A,H1B) 5.d Aromatic/amide H refined with riding coordinates: C01U(H01U), C02C(H02C), C02K(H02K), C02L(H02L), C02P(H02P), C02R(H02R), C02X(H02X), C02Z(H02Z), C03E(H03E), C03H(H03H), C03L(H03L), C03R(H03R), C03S(H03S), C03U(H03U), C03X(H03X), C04C(H04D), C04R(H04R), C35(H35), C13(H13), C8(H8), C022(H022), C027(H027), C030(H030), C031(H031), C032(H032), C034(H034), C6(H6), C038(H038), C42(H42), C46(H46), C046(H046), C049(H049), C055(H055), C056(H056) 5.e Idealised Me refined as rotating group: C26(H26A,H26B,H26C), C2A(H2AA,H2AB,H2AC), C20(H20A,H20B,H20C), C04A(H04A,H04B, H04C), C04M(H04E,H04F,H04G), C04N(H04H,H04I,H04J), C04Q(H04K,H04L,H04M), C04S(H04N,H04P,H04Q), C04U(H04S,H04T,H04U), C04V(H04V,H04W,H04X), C04W(H04Y,H, HA), C04X(H04Z,HB,HC), C04Y(H04,HD,HE), C04Z(H1,HF,HG), C21(H21A,H21B,H21C), C05B(H05A,H05B,H05C), C05C(H05D,H05E,H05F), C05D(H05G,H05H,H05I), C17(H17A, H17B,H17C), C05F(H05J,H05K,H05L), C05G(H05M,H05N,H05O), C05I(H05Q,H05R,H05S), C05N(H05T,H05U,H05V), C05O(H05W,H05X,H05Y), C05R(H05Z,HH,HI), C05V(H05,HJ,HK), C05W(H2,HL,HM), C05X(H3,HN,HO), C05Y(H4,HP,HQ), C05Z(H5,HR,HS), C24(H24A,H24B, H24C), C06A(H06A,H06B,H06C), C16(H16A,H16B,H16C), C06H(H06D,H06E,H06F), C06L(H06G,H06H,H06I), C51(H51A,H51B,H51C), C43(H43A,H43B,H43C), C22(H22A,H22B, H22C), C30(H30A,H30B,H30C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C52(H52A, H52B,H52C), C25(H25A,H25B,H25C), C49(H49A,H49B,H49C), C12(H12A,H12B,H12C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B, H32C), C9(H9A,H9B,H9C), C40(H40A,H40B,H40C), C11(H11A,H11B,H11C), C043(H7,HT, HU), C33(H33A,H33B,H33C), C44(H44A,H44B,H44C), C052(H9,HV,HW), C053(H10,HX,HY), C058(H11,HZ,H12), C060(H06J,H06K,H06L), C062(H06M,H06N,H06O), C063(H06P,H06Q, H06R), C14(H14A,H14B,H14C), C066(H06S,H06T,H06U), C53(H53A,H53B,H53C), C068(H06V,H06W,H06X) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti 0.46960(2) 0.47212(3) 0.30684(3) 0.0571(2) Uani 1 1 d . . . . . Ti2 Ti 0.38549(3) 0.43244(3) 0.26805(3) 0.0650(3) Uani 1 1 d . . . . . Ti3 Ti 0.42961(3) 0.39448(3) 0.34957(3) 0.0687(3) Uani 1 1 d . . . . . Ti4 Ti 0.35159(2) 0.34688(3) 0.30949(3) 0.0532(2) Uani 1 1 d . . . . . Ti5 Ti 0.39772(2) 0.19148(3) 0.36335(2) 0.0511(2) Uani 1 1 d . . . . . Ti6 Ti 0.37939(2) 0.14396(3) 0.28462(2) 0.0608(3) Uani 1 1 d . . . . . Ti7 Ti 0.45172(2) 0.10581(3) 0.34743(2) 0.0518(2) Uani 1 1 d . . . . . Ti8 Ti 0.43376(2) 0.06271(3) 0.26424(2) 0.0463(2) Uani 1 1 d . . . . . O30 O 0.41008(10) 0.19176(12) 0.27098(11) 0.0713(10) Uani 1 1 d . . . . . O31 O 0.45245(12) 0.34628(15) 0.32488(14) 0.0975(14) Uani 1 1 d . . . . . O00B O 0.35134(8) 0.17567(10) 0.31069(9) 0.0515(7) Uani 1 1 d . . . . . O00V O 0.51311(9) 0.43188(10) 0.22764(11) 0.0603(9) Uani 1 1 d . . . . . O00X O 0.51701(9) 0.46462(11) 0.34603(11) 0.0709(10) Uani 1 1 d . . . . . O00Z O 0.34771(11) 0.15417(11) 0.23546(10) 0.0697(10) Uani 1 1 d . . . . . O1 O 0.40743(8) 0.01937(10) 0.26999(9) 0.0507(7) Uani 1 1 d . . . . . O01C O 0.47168(11) 0.38128(16) 0.38852(15) 0.1066(17) Uani 1 1 d . . . . . O2 O 0.40420(8) 0.06799(9) 0.21165(9) 0.0502(7) Uani 1 1 d . . . . . O3 O 0.35229(10) 0.09672(11) 0.29242(11) 0.0689(9) Uani 1 1 d . . . . . O4 O 0.47353(8) 0.02301(9) 0.25718(9) 0.0486(7) Uani 1 1 d . . . . . O5 O 0.47357(8) 0.10256(9) 0.25660(8) 0.0467(7) Uani 1 1 d . . . . . O6 O 0.46915(8) 0.05835(9) 0.32505(8) 0.0490(7) Uani 1 1 d . . . . . O7 O 0.40211(11) 0.07031(12) 0.34407(11) 0.0742(10) Uani 1 1 d . . . . . O8 O 0.41873(8) 0.10672(9) 0.28665(8) 0.0490(7) Uani 1 1 d . . . . . O9 O 0.46780(11) 0.08909(12) 0.39695(11) 0.0722(10) Uani 1 1 d . . . . . O10 O 0.49573(8) 0.13690(11) 0.35718(9) 0.0593(8) Uani 1 1 d . . . . . O11 O 0.41842(8) 0.15290(10) 0.33981(9) 0.0503(7) Uani 1 1 d . . . . . O12 O 0.38017(9) 0.16098(10) 0.39269(9) 0.0567(8) Uani 1 1 d . . . . . O13 O 0.43936(9) 0.20925(10) 0.40574(9) 0.0565(8) Uani 1 1 d . . . . . O14 O 0.40877(8) 0.23875(10) 0.33168(9) 0.0534(8) Uani 1 1 d . . . . . O15 O 0.35966(8) 0.23736(11) 0.36534(9) 0.0533(8) Uani 1 1 d . . . . . O16 O 0.33949(9) 0.29990(10) 0.34146(9) 0.0531(8) Uani 1 1 d . . . . . O17 O 0.38823(9) 0.30039(10) 0.30728(9) 0.0550(8) Uani 1 1 d . . . . . O18 O 0.31845(9) 0.32961(10) 0.26052(9) 0.0569(8) Uani 1 1 d . . . . . O19 O 0.31580(9) 0.37694(10) 0.31709(10) 0.0575(8) Uani 1 1 d . . . . . O20 O 0.38255(9) 0.38546(10) 0.29890(10) 0.0579(8) Uani 1 1 d . . . . . O21 O 0.39357(9) 0.36233(10) 0.36581(9) 0.0582(8) Uani 1 1 d . . . . . O22 O 0.38396(11) 0.40368(12) 0.22477(10) 0.0735(10) Uani 1 1 d . . . . . O23 O 0.33824(12) 0.45178(15) 0.24159(16) 0.0990(14) Uani 1 1 d . . . . . O24 O 0.41532(9) 0.47882(11) 0.26015(9) 0.0585(8) Uani 1 1 d . . . . . O25 O 0.44035(9) 0.42993(10) 0.31445(10) 0.0592(8) Uani 1 1 d . . . . . O26 O 0.37481(14) 0.46869(15) 0.31173(16) 0.0995(14) Uani 1 1 d . . . . . O27 O 0.41413(15) 0.44139(14) 0.37040(14) 0.0940(13) Uani 1 1 d . . . . . O28 O 0.48739(8) 0.51153(10) 0.27304(10) 0.0547(8) Uani 1 1 d . . . . . O29 O 0.45946(9) 0.51640(11) 0.32992(9) 0.0594(8) Uani 1 1 d . . . . . C19 C 0.4426(13) -0.1771(14) 0.3086(9) 0.119(18) Uani 0.168(12) 1 d D U P A 2 H19A H 0.4387 -0.1634 0.3302 0.179 Uiso 0.168(12) 1 d R U P A 2 H19B H 0.4701 -0.1789 0.3146 0.179 Uiso 0.168(12) 1 d R U P A 2 H19C H 0.4316 -0.2045 0.3053 0.179 Uiso 0.168(12) 1 d R U P A 2 C01A C 0.55908(13) 0.10876(15) 0.38224(14) 0.0538(11) Uani 1 1 d . . . . . C01B C 0.53248(13) 0.13515(15) 0.38648(14) 0.0556(12) Uani 1 1 d . . . . . C01D C 0.49627(13) 0.02967(15) 0.34579(13) 0.0521(11) Uani 1 1 d . . . . . C01E C 0.31005(13) 0.21185(14) 0.20622(14) 0.0514(11) Uani 1 1 d . . . . . C01F C 0.41009(12) -0.02187(15) 0.26974(14) 0.0525(11) Uani 1 1 d . . . . . C01G C 0.53522(13) 0.03925(16) 0.35656(13) 0.0531(11) Uani 1 1 d . . . . . C01H C 0.38829(12) 0.26928(15) 0.32653(13) 0.0510(11) Uani 1 1 d . . . . . C01I C 0.32873(14) 0.17641(15) 0.20337(14) 0.0561(12) Uani 1 1 d . . . . . C01J C 0.40150(12) 0.50927(17) 0.23199(14) 0.0577(13) Uani 1 1 d . . . . . C01K C 0.54319(13) 0.16205(16) 0.41861(13) 0.0547(12) Uani 1 1 d . . . . . C01L C 0.36768(13) 0.05654(15) 0.18810(13) 0.0548(12) Uani 1 1 d . . . . . C01M C 0.5000 0.4484(2) 0.2500 0.0601(19) Uani 1 2 d S T P . . C01N C 0.44301(13) -0.01918(15) 0.34406(14) 0.0542(11) Uani 1 1 d . . . . . H01A H 0.4409 -0.0360 0.3653 0.065 Uiso 1 1 calc R U . . . H01B H 0.4277 0.0057 0.3417 0.065 Uiso 1 1 calc R U . . . C01O C 0.29082(14) 0.16318(16) 0.31710(15) 0.0575(12) Uani 1 1 d . . . . . C01P C 0.34167(14) 0.08599(15) 0.16804(14) 0.0585(12) Uani 1 1 d . . . . . C01Q C 0.49773(13) 0.18376(15) 0.45170(14) 0.0553(12) Uani 1 1 d . . . . . C01R C 0.29466(13) 0.20889(14) 0.26685(14) 0.0525(11) Uani 1 1 d . . . . . C01S C 0.28542(12) 0.34641(15) 0.23334(14) 0.0553(12) Uani 1 1 d . . . . . C01U C 0.28659(14) 0.23127(17) 0.17074(15) 0.0629(13) Uani 1 1 d . . . . . H01U H 0.2730 0.2551 0.1719 0.075 Uiso 1 1 calc R U . . . C01V C 0.29979(15) 0.38865(15) 0.37147(15) 0.0597(13) Uani 1 1 d . . . . . C01X C 0.31183(12) 0.18225(14) 0.29807(14) 0.0515(11) Uani 1 1 d . . . . . C01Y C 0.45938(13) 0.19416(16) 0.44242(13) 0.0559(12) Uani 1 1 d . . . . . C01Z C 0.28991(14) 0.37368(15) 0.33392(15) 0.0588(12) Uani 1 1 d . . . . . C26 C 0.3772(8) -0.1663(14) 0.2535(12) 0.103(15) Uani 0.168(12) 1 d D U P A 2 H26A H 0.3757 -0.1957 0.2569 0.155 Uiso 0.168(12) 1 calc R U P A 2 H26B H 0.3646 -0.1595 0.2256 0.155 Uiso 0.168(12) 1 calc R U P A 2 H26C H 0.3645 -0.1521 0.2682 0.155 Uiso 0.168(12) 1 calc R U P A 2 C02A C 0.36740(15) 0.18576(16) 0.44646(15) 0.0603(13) Uani 1 1 d . . . . . C2A C 0.2882(8) 0.4507(7) 0.0439(7) 0.158(14) Uani 0.400(15) 1 d D . P B 2 H2AA H 0.3061 0.4718 0.0591 0.237 Uiso 0.400(15) 1 calc R U P B 2 H2AB H 0.2643 0.4526 0.0482 0.237 Uiso 0.400(15) 1 calc R U P B 2 H2AC H 0.2825 0.4544 0.0159 0.237 Uiso 0.400(15) 1 calc R U P B 2 C02B C 0.39846(13) 0.50040(18) 0.19405(15) 0.0620(13) Uani 1 1 d . . . . . C02C C 0.51862(15) 0.16861(17) 0.48971(14) 0.0630(13) Uani 1 1 d . . . . . H02C H 0.5443 0.1600 0.4964 0.076 Uiso 1 1 calc R U . . . C02D C 0.28626(13) 0.35830(16) 0.19775(14) 0.0579(12) Uani 1 1 d . . . . . C02E C 0.39842(13) -0.04167(15) 0.23389(16) 0.0585(12) Uani 1 1 d . . . . . C02F C 0.39482(15) 0.35601(16) 0.40362(15) 0.0632(14) Uani 1 1 d . . . . . C02G C 0.30304(15) 0.17463(17) 0.44553(16) 0.0648(13) Uani 1 1 d . . . . . C02H C 0.35505(15) 0.12933(15) 0.16658(15) 0.0589(12) Uani 1 1 d . . . . . H02A H 0.3798 0.1334 0.1893 0.071 Uiso 1 1 calc R U . . . H02B H 0.3600 0.1324 0.1424 0.071 Uiso 1 1 calc R U . . . C02I C 0.41729(15) -0.10642(16) 0.26932(17) 0.0681(14) Uani 1 1 d . . . . . C02J C 0.31825(15) 0.15014(16) 0.39078(15) 0.0592(12) Uani 1 1 d . . . . . C02K C 0.40180(15) -0.08380(17) 0.23437(16) 0.0696(15) Uani 1 1 d . . . . . H02K H 0.3933 -0.0979 0.2100 0.084 Uiso 1 1 calc R U . . . C02L C 0.59642(13) 0.10858(16) 0.41111(14) 0.0585(12) Uani 1 1 d . . . . . H02L H 0.6147 0.0905 0.4083 0.070 Uiso 1 1 calc R U . . . C02M C 0.55275(14) -0.02695(17) 0.38806(14) 0.0588(12) Uani 1 1 d . . . . . C02N C 0.39066(13) 0.54683(18) 0.24199(16) 0.0642(14) Uani 1 1 d . . . . . C02O C 0.54769(13) 0.07964(17) 0.34742(14) 0.0585(12) Uani 1 1 d . . . . . H02D H 0.5265 0.0918 0.3247 0.070 Uiso 1 1 calc R U . . . H02E H 0.5698 0.0758 0.3400 0.070 Uiso 1 1 calc R U . . . C02P C 0.25194(14) 0.17242(18) 0.30327(17) 0.0663(14) Uani 1 1 d . . . . . H02P H 0.2371 0.1594 0.3153 0.080 Uiso 1 1 calc R U . . . C02Q C 0.46245(16) 0.55674(17) 0.32903(15) 0.0664(14) Uani 1 1 d . . . . . C02R C 0.22985(15) 0.35054(17) 0.33193(16) 0.0641(13) Uani 1 1 d . . . . . H02R H 0.2057 0.3379 0.3183 0.077 Uiso 1 1 calc R U . . . C02S C 0.24935(15) 0.32930(17) 0.27621(15) 0.0643(13) Uani 1 1 d . . . . . H02F H 0.2682 0.3068 0.2839 0.077 Uiso 1 1 calc R U . . . H02G H 0.2236 0.3167 0.2673 0.077 Uiso 1 1 calc R U . . . C02T C 0.39235(15) 0.55689(18) 0.28252(16) 0.0649(13) Uani 1 1 d . . . . . H02H H 0.3908 0.5314 0.2960 0.078 Uiso 1 1 calc R U . . . H02I H 0.3699 0.5738 0.2799 0.078 Uiso 1 1 calc R U . . . C02U C 0.23348(14) 0.19955(17) 0.27291(16) 0.0648(14) Uani 1 1 d . . . . . C02V C 0.23825(16) 0.36570(16) 0.36964(16) 0.0650(13) Uani 1 1 d . . . . . C18 C 0.22016(14) 0.38308(19) 0.17721(16) 0.0695(15) Uani 1 1 d . . . . . C02X C 0.33969(15) 0.18933(16) 0.46299(15) 0.0621(13) Uani 1 1 d . . . . . H02X H 0.3469 0.2027 0.4876 0.075 Uiso 1 1 calc R U . . . C02Y C 0.38843(15) -0.01858(16) 0.19587(15) 0.0638(13) Uani 1 1 d . . . . . H02J H 0.3806 -0.0389 0.1745 0.077 Uiso 1 1 calc R U . . . H02M H 0.4125 -0.0061 0.1967 0.077 Uiso 1 1 calc R U . . . C02Z C 0.51373(14) -0.03485(16) 0.37648(14) 0.0581(12) Uani 1 1 d . . . . . H02Z H 0.5063 -0.0603 0.3833 0.070 Uiso 1 1 calc R U . . . C20 C 0.4351(12) -0.1665(13) 0.2390(10) 0.092(14) Uani 0.168(12) 1 d D U P A 2 H20A H 0.4537 -0.1471 0.2368 0.138 Uiso 0.168(12) 1 calc R U P A 2 H20B H 0.4130 -0.1683 0.2137 0.138 Uiso 0.168(12) 1 calc R U P A 2 H20C H 0.4471 -0.1932 0.2460 0.138 Uiso 0.168(12) 1 calc R U P A 2 C03B C 0.36420(14) 0.40533(18) 0.18468(15) 0.0651(14) Uani 1 1 d . . . . . C03C C 0.30706(14) 0.13250(16) 0.35003(15) 0.0609(13) Uani 1 1 d . . . . . H03A H 0.2877 0.1109 0.3461 0.073 Uiso 1 1 calc R U . . . H03B H 0.3300 0.1197 0.3483 0.073 Uiso 1 1 calc R U . . . C03D C 0.40991(13) 0.46001(17) 0.18312(15) 0.0621(13) Uani 1 1 d . . . . . H03C H 0.4281 0.4467 0.2072 0.075 Uiso 1 1 calc R U . . . H03D H 0.4235 0.4646 0.1655 0.075 Uiso 1 1 calc R U . . . C03E C 0.38380(14) 0.5305(2) 0.16518(16) 0.0699(15) Uani 1 1 d . . . . . H03E H 0.3820 0.5252 0.1393 0.084 Uiso 1 1 calc R U . . . C03F C 0.42936(15) 0.57972(17) 0.30784(15) 0.0656(14) Uani 1 1 d . . . . . C03G C 0.33308(13) 0.37887(18) 0.16550(15) 0.0648(14) Uani 1 1 d . . . . . C03H C 0.30513(16) 0.18342(17) 0.13354(15) 0.0668(14) Uani 1 1 d . . . . . H03H H 0.3045 0.1748 0.1088 0.080 Uiso 1 1 calc R U . . . C03I C 0.36906(16) 0.37557(17) 0.41645(16) 0.0670(14) Uani 1 1 d . . . . . C03J C 0.45050(15) 0.30734(17) 0.41594(16) 0.0691(15) Uani 1 1 d . . . . . H03F H 0.4405 0.3078 0.3869 0.083 Uiso 1 1 calc R U . . . H03G H 0.4520 0.2786 0.4242 0.083 Uiso 1 1 calc R U . . . C03L C 0.58100(14) 0.16067(17) 0.44574(15) 0.0636(13) Uani 1 1 d . . . . . H03L H 0.5888 0.1793 0.4670 0.076 Uiso 1 1 calc R U . . . C03M C 0.32111(14) 0.34782(18) 0.18858(16) 0.0650(14) Uani 1 1 d . . . . . H03I H 0.3432 0.3430 0.2138 0.078 Uiso 1 1 calc R U . . . H03J H 0.3157 0.3220 0.1738 0.078 Uiso 1 1 calc R U . . . C03N C 0.28281(16) 0.21681(19) 0.13465(16) 0.0737(16) Uani 1 1 d . . . . . C03O C 0.49118(15) 0.32509(17) 0.43228(17) 0.0707(15) Uani 1 1 d . . . . . C03P C 0.50292(15) 0.16582(18) 0.51778(15) 0.0680(14) Uani 1 1 d . . . . . C03Q C 0.33993(16) 0.40591(17) 0.39283(17) 0.0698(15) Uani 1 1 d . . . . . H03K H 0.3485 0.4181 0.3732 0.084 Uiso 1 1 calc R U . . . H03M H 0.3387 0.4279 0.4105 0.084 Uiso 1 1 calc R U . . . C03R C 0.42312(19) 0.32076(19) 0.46585(16) 0.0789(17) Uani 1 1 d . . . . . H03R H 0.4416 0.3023 0.4826 0.095 Uiso 1 1 calc R U . . . C03S C 0.37615(14) 0.57541(19) 0.21190(16) 0.0677(14) Uani 1 1 d . . . . . H03S H 0.3688 0.6013 0.2178 0.081 Uiso 1 1 calc R U . . . C03T C 0.37205(15) 0.5674(2) 0.17336(17) 0.0749(16) Uani 1 1 d . . . . . C03U C 0.46550(16) 0.17751(18) 0.50733(15) 0.0667(14) Uani 1 1 d . . . . . H03U H 0.4547 0.1758 0.5265 0.080 Uiso 1 1 calc R U . . . C03V C 0.40380(15) 0.21006(18) 0.46210(16) 0.0662(14) Uani 1 1 d . . . . . H03N H 0.4003 0.2328 0.4435 0.079 Uiso 1 1 calc R U . . . H03O H 0.4055 0.2223 0.4871 0.079 Uiso 1 1 calc R U . . . C03W C 0.27244(17) 0.17997(19) 0.46250(17) 0.0723(15) Uani 1 1 d . . . . . C03X C 0.31610(14) 0.3804(2) 0.12477(17) 0.0745(16) Uani 1 1 d . . . . . H03X H 0.2955 0.3622 0.1116 0.089 Uiso 1 1 calc R U . . . C03Y C 0.58298(16) -0.05837(19) 0.41221(17) 0.0718(15) Uani 1 1 d . . . . . C03Z C 0.64898(16) 0.1316(2) 0.47467(18) 0.0831(18) Uani 1 1 d . . . . . C47 C 0.2552(7) 0.0228(7) 0.1061(8) 0.088(7) Uani 0.350(15) 1 d . U P C 2 C04A C 0.57634(17) -0.09707(19) 0.3882(2) 0.0820(17) Uani 1 1 d . . . . . H04A H 0.5499 -0.1063 0.3811 0.123 Uiso 1 1 calc R U . . . H04B H 0.5941 -0.1181 0.4038 0.123 Uiso 1 1 calc R U . . . H04C H 0.5807 -0.0918 0.3643 0.123 Uiso 1 1 calc R U . . . C04B C 0.19070(15) 0.2094(2) 0.2606(2) 0.0828(18) Uani 1 1 d . . . . . C04C C 0.3717(2) 0.3662(2) 0.45440(18) 0.0826(18) Uani 1 1 d . . . . . H04D H 0.3546 0.3794 0.4636 0.099 Uiso 1 1 calc R U . . . C04D C 0.50006(16) 0.3585(2) 0.41556(19) 0.0847(19) Uani 1 1 d . . . . . C04E C 0.2577(2) 0.2384(2) 0.09563(19) 0.107(3) Uani 1 1 d . . . . . C04F C 0.3977(2) 0.3390(2) 0.47920(17) 0.089(2) Uani 1 1 d . . . . . C04G C 0.36894(16) 0.06889(19) 0.31930(18) 0.0720(15) Uani 1 1 d . . . . . C5 C 0.53467(18) 0.55008(19) 0.3636(2) 0.099(2) Uani 1 1 d . . . . . H5A H 0.5369 0.5374 0.3403 0.119 Uiso 1 1 calc R U . D 1 H5B H 0.5564 0.5693 0.3746 0.119 Uiso 1 1 calc R U . D 1 C04J C 0.53755(17) 0.37115(19) 0.4249(2) 0.092(2) Uani 1 1 d . . . . . C04M C 0.2230(2) 0.3786(2) 0.42926(19) 0.0884(18) Uani 1 1 d . . . . . H04E H 0.2282 0.4076 0.4283 0.133 Uiso 1 1 calc R U . . . H04F H 0.2465 0.3646 0.4462 0.133 Uiso 1 1 calc R U . . . H04G H 0.2032 0.3749 0.4398 0.133 Uiso 1 1 calc R U . . . C04N C 0.2572(2) 0.1383(2) 0.4676(2) 0.089(2) Uani 1 1 d . . . . . H04H H 0.2786 0.1213 0.4842 0.134 Uiso 1 1 calc R U . . . H04I H 0.2444 0.1255 0.4418 0.134 Uiso 1 1 calc R U . . . H04J H 0.2388 0.1415 0.4799 0.134 Uiso 1 1 calc R U . . . C04O C 0.4683(2) 0.0613(2) 0.42702(18) 0.0849(18) Uani 1 1 d . . . . . H04O H 0.4556 0.0356 0.4137 0.102 Uiso 1 1 calc R U . . . C04P C 0.30635(18) 0.4088(3) 0.05711(19) 0.098(2) Uani 1 1 d D . . . . C04Q C 0.1993(2) 0.3163(2) 0.3890(2) 0.093(2) Uani 1 1 d . . . . . H04K H 0.1843 0.3125 0.4050 0.139 Uiso 1 1 calc R U . . . H04L H 0.2231 0.3005 0.4002 0.139 Uiso 1 1 calc R U . . . H04M H 0.1843 0.3071 0.3621 0.139 Uiso 1 1 calc R U . . . C04R C 0.4330(2) 0.6211(2) 0.30741(19) 0.090(2) Uani 1 1 d . . . . . H04R H 0.4109 0.6371 0.2938 0.108 Uiso 1 1 calc R U . . . C04S C 0.28928(19) 0.2015(2) 0.50294(18) 0.0841(18) Uani 1 1 d . . . . . H04N H 0.2696 0.2032 0.5138 0.126 Uiso 1 1 calc R U . . . H04P H 0.2976 0.2289 0.4997 0.126 Uiso 1 1 calc R U . . . H04Q H 0.3113 0.1860 0.5209 0.126 Uiso 1 1 calc R U . . . C04T C 0.55821(18) 0.3199(2) 0.4768(2) 0.103(3) Uani 1 1 d . . . . . C04U C 0.57817(19) -0.0665(2) 0.45045(19) 0.090(2) Uani 1 1 d . . . . . H04S H 0.5876 -0.0431 0.4680 0.135 Uiso 1 1 calc R U . . . H04T H 0.5928 -0.0907 0.4631 0.135 Uiso 1 1 calc R U . . . H04U H 0.5510 -0.0708 0.4449 0.135 Uiso 1 1 calc R U . . . C04V C 0.17175(19) 0.3843(2) 0.3626(2) 0.0892(19) Uani 1 1 d . . . . . H04V H 0.1770 0.4135 0.3640 0.134 Uiso 1 1 calc R U . . . H04W H 0.1516 0.3788 0.3722 0.134 Uiso 1 1 calc R U . . . H04X H 0.1632 0.3752 0.3352 0.134 Uiso 1 1 calc R U . . . C04W C 0.34816(19) 0.5854(2) 0.10115(19) 0.097(2) Uani 1 1 d . . . . . H04Y H 0.3363 0.6070 0.0820 0.145 Uiso 1 1 calc R U . . . H H 0.3309 0.5619 0.0950 0.145 Uiso 1 1 calc R U . . . HA H 0.3726 0.5774 0.1000 0.145 Uiso 1 1 calc R U . . . C04X C 0.17484(15) 0.2367(2) 0.2249(2) 0.090(2) Uani 1 1 d . . . . . H04Z H 0.1891 0.2623 0.2304 0.135 Uiso 1 1 calc R U . . . HB H 0.1477 0.2422 0.2186 0.135 Uiso 1 1 calc R U . . . HC H 0.1775 0.2232 0.2025 0.135 Uiso 1 1 calc R U . . . C04Y C 0.23924(19) 0.2058(2) 0.4343(2) 0.092(2) Uani 1 1 d . . . . . H04 H 0.2283 0.1925 0.4085 0.139 Uiso 1 1 calc R U . . . HD H 0.2489 0.2327 0.4315 0.139 Uiso 1 1 calc R U . . . HE H 0.2194 0.2086 0.4448 0.139 Uiso 1 1 calc R U . . . C04Z C 0.5391(2) 0.1064(2) 0.5569(2) 0.097(2) Uani 1 1 d . . . . . H1 H 0.5156 0.0905 0.5440 0.146 Uiso 1 1 calc R U . . . HF H 0.5533 0.0957 0.5834 0.146 Uiso 1 1 calc R U . . . HG H 0.5550 0.1045 0.5416 0.146 Uiso 1 1 calc R U . . . C21 C 0.2319(6) 0.0586(7) 0.0834(8) 0.107(8) Uani 0.350(15) 1 d . U P C 2 H21A H 0.2476 0.0750 0.0733 0.160 Uiso 0.350(15) 1 calc R U P C 2 H21B H 0.2240 0.0752 0.1008 0.160 Uiso 0.350(15) 1 calc R U P C 2 H21C H 0.2091 0.0487 0.0614 0.160 Uiso 0.350(15) 1 calc R U P C 2 C05A C 0.4712(3) 0.6869(3) 0.3234(3) 0.140(4) Uani 1 1 d . . . . . C05B C 0.34370(18) 0.0328(2) 0.3169(2) 0.093(2) Uani 1 1 d . . . . . H05A H 0.3198 0.0420 0.3185 0.139 Uiso 1 1 calc R U . . . H05B H 0.3571 0.0142 0.3387 0.139 Uiso 1 1 calc R U . . . H05C H 0.3378 0.0187 0.2919 0.139 Uiso 1 1 calc R U . . . C05C C 0.4663(2) -0.1615(2) 0.2918(2) 0.083(3) Uani 0.832(12) 1 d D . P A 1 H05D H 0.4757 -0.1494 0.3181 0.124 Uiso 0.832(12) 1 calc R U P A 1 H05E H 0.4801 -0.1497 0.2769 0.124 Uiso 0.832(12) 1 calc R U P A 1 H05F H 0.4705 -0.1909 0.2941 0.124 Uiso 0.832(12) 1 calc R U P A 1 C05D C 0.4455(2) 0.0775(2) 0.4477(2) 0.099(2) Uani 1 1 d . . . . . H05G H 0.4443 0.0575 0.4667 0.149 Uiso 1 1 calc R U . . . H05H H 0.4194 0.0836 0.4288 0.149 Uiso 1 1 calc R U . . . H05I H 0.4575 0.1025 0.4616 0.149 Uiso 1 1 calc R U . . . C17 C 0.1535(2) 0.4120(3) 0.1601(2) 0.114(3) Uani 1 1 d . . . . . H17A H 0.1438 0.3863 0.1659 0.171 Uiso 1 1 calc R U . . . H17B H 0.1326 0.4265 0.1395 0.171 Uiso 1 1 calc R U . . . H17C H 0.1635 0.4287 0.1839 0.171 Uiso 1 1 calc R U . . . C05F C 0.18499(18) 0.2295(3) 0.2948(3) 0.110(3) Uani 1 1 d . . . . . H05J H 0.1920 0.2105 0.3169 0.166 Uiso 1 1 calc R U . . . H05K H 0.1580 0.2374 0.2867 0.166 Uiso 1 1 calc R U . . . H05L H 0.2012 0.2538 0.3030 0.166 Uiso 1 1 calc R U . . . C05G C 0.2355(2) 0.2074(3) 0.0656(2) 0.132(4) Uani 1 1 d . . . . . H05M H 0.2533 0.1905 0.0589 0.197 Uiso 1 1 calc R U . . . H05N H 0.2178 0.2212 0.0420 0.197 Uiso 1 1 calc R U . . . H05O H 0.2210 0.1902 0.0764 0.197 Uiso 1 1 calc R U . . . C05H C 0.3081(2) 0.4817(3) 0.2343(3) 0.111(3) Uani 1 1 d . . . . . H05P H 0.3201 0.5059 0.2509 0.134 Uiso 1 1 calc R U . . . C05I C 0.5095(2) 0.0515(2) 0.4520(2) 0.103(2) Uani 1 1 d . . . . . H05Q H 0.5233 0.0765 0.4633 0.154 Uiso 1 1 calc R U . . . H05R H 0.5213 0.0384 0.4358 0.154 Uiso 1 1 calc R U . . . H05S H 0.5107 0.0330 0.4732 0.154 Uiso 1 1 calc R U . . . C05K C 0.3915(2) 0.4683(3) 0.3487(2) 0.102(2) Uani 1 1 d . . . . . C05M C 0.3987(4) 0.3286(3) 0.5201(2) 0.141(4) Uani 1 1 d . . . . . C05N C 0.6558(2) 0.1577(3) 0.5097(2) 0.132(3) Uani 1 1 d . . . . . H05T H 0.6375 0.1506 0.5213 0.198 Uiso 1 1 calc R U . . . H05U H 0.6525 0.1862 0.5017 0.198 Uiso 1 1 calc R U . . . H05V H 0.6820 0.1533 0.5292 0.198 Uiso 1 1 calc R U . . . C05O C 0.3825(3) 0.6357(2) 0.1515(3) 0.135(4) Uani 1 1 d . . . . . H05W H 0.4077 0.6263 0.1535 0.202 Uiso 1 1 calc R U . . . H05X H 0.3849 0.6475 0.1766 0.202 Uiso 1 1 calc R U . . . H05Y H 0.3726 0.6562 0.1307 0.202 Uiso 1 1 calc R U . . . C05R C 0.3878(3) 0.5080(2) 0.3704(2) 0.113(3) Uani 1 1 d . . . . . H05Z H 0.3699 0.5267 0.3514 0.170 Uiso 1 1 calc R U . . . HH H 0.4130 0.5210 0.3828 0.170 Uiso 1 1 calc R U . . . HI H 0.3783 0.5011 0.3907 0.170 Uiso 1 1 calc R U . . . C05V C 0.2795(3) 0.4629(3) 0.2505(3) 0.142(4) Uani 1 1 d . . . . . H05 H 0.2705 0.4366 0.2379 0.214 Uiso 1 1 calc R U . . . HJ H 0.2576 0.4812 0.2447 0.214 Uiso 1 1 calc R U . . . HK H 0.2925 0.4592 0.2790 0.214 Uiso 1 1 calc R U . . . C05W C 0.2927(3) 0.4956(4) 0.1912(3) 0.153(4) Uani 1 1 d . . . . . H2 H 0.3140 0.5050 0.1848 0.230 Uiso 1 1 calc R U . . . HL H 0.2743 0.5178 0.1872 0.230 Uiso 1 1 calc R U . . . HM H 0.2798 0.4728 0.1740 0.230 Uiso 1 1 calc R U . . . C05X C 0.6547(3) 0.0884(3) 0.4945(3) 0.152(4) Uani 1 1 d . . . . . H3 H 0.6785 0.0882 0.5183 0.228 Uiso 1 1 calc R U . . . HN H 0.6562 0.0679 0.4761 0.228 Uiso 1 1 calc R U . . . HO H 0.6329 0.0824 0.5015 0.228 Uiso 1 1 calc R U . . . C05Y C 0.2857(3) 0.2591(3) 0.0784(3) 0.141(4) Uani 1 1 d . . . . . H4 H 0.3039 0.2768 0.0984 0.212 Uiso 1 1 calc R U . . . HP H 0.2706 0.2751 0.0551 0.212 Uiso 1 1 calc R U . . . HQ H 0.2999 0.2380 0.0711 0.212 Uiso 1 1 calc R U . . . C05Z C 0.4541(3) 0.7010(3) 0.2807(3) 0.141(4) Uani 1 1 d . . . . . H5 H 0.4634 0.6836 0.2650 0.212 Uiso 1 1 calc R U . . . HR H 0.4617 0.7292 0.2793 0.212 Uiso 1 1 calc R U . . . HS H 0.4260 0.6993 0.2706 0.212 Uiso 1 1 calc R U . . . C24 C 0.2602(8) 0.0000(9) 0.0721(8) 0.124(10) Uani 0.350(15) 1 d . U P C 2 H24A H 0.2406 0.0091 0.0471 0.186 Uiso 0.350(15) 1 calc R U P C 2 H24B H 0.2575 -0.0292 0.0751 0.186 Uiso 0.350(15) 1 calc R U P C 2 H24C H 0.2857 0.0057 0.0726 0.186 Uiso 0.350(15) 1 calc R U P C 2 C06A C 0.4243(4) 0.2949(4) 0.5405(2) 0.180(6) Uani 1 1 d . . . . . H06A H 0.4194 0.2869 0.5635 0.270 Uiso 1 1 calc R U . . . H06B H 0.4511 0.3035 0.5488 0.270 Uiso 1 1 calc R U . . . H06C H 0.4195 0.2717 0.5226 0.270 Uiso 1 1 calc R U . . . C16 C 0.1954(3) 0.4439(3) 0.1332(3) 0.156(4) Uani 1 1 d . U . . . H16A H 0.1728 0.4549 0.1117 0.233 Uiso 1 1 calc R U . . . H16B H 0.2161 0.4399 0.1241 0.233 Uiso 1 1 calc R U . . . H16C H 0.2038 0.4629 0.1553 0.233 Uiso 1 1 calc R U . . . C06H C 0.3561(4) 0.3113(5) 0.5124(3) 0.220(8) Uani 1 1 d . . . . . H06D H 0.3511 0.2867 0.4963 0.330 Uiso 1 1 calc R U . . . H06E H 0.3368 0.3319 0.4986 0.330 Uiso 1 1 calc R U . . . H06F H 0.3546 0.3050 0.5376 0.330 Uiso 1 1 calc R U . . . C06L C 0.3250(4) 0.4398(6) 0.0388(3) 0.119(7) Uani 0.600(15) 1 d D . P B 1 H06G H 0.3087 0.4433 0.0109 0.178 Uiso 0.600(15) 1 calc R U P B 1 H06H H 0.3503 0.4299 0.0416 0.178 Uiso 0.600(15) 1 calc R U P B 1 H06I H 0.3278 0.4659 0.0523 0.178 Uiso 0.600(15) 1 calc R U P B 1 C51 C 0.6169(4) 0.2804(4) 0.4912(4) 0.130(6) Uani 0.570(13) 1 d D U P E 1 H51A H 0.6396 0.2677 0.5112 0.195 Uiso 0.570(13) 1 calc R U P E 1 H51B H 0.6249 0.3020 0.4779 0.195 Uiso 0.570(13) 1 calc R U P E 1 H51C H 0.6021 0.2600 0.4719 0.195 Uiso 0.570(13) 1 calc R U P E 1 C43 C 0.2381(7) -0.0045(9) 0.1240(10) 0.097(8) Uani 0.350(15) 1 d . U P C 2 H43A H 0.2422 0.0054 0.1503 0.145 Uiso 0.350(15) 1 calc R U P C 2 H43B H 0.2498 -0.0314 0.1260 0.145 Uiso 0.350(15) 1 calc R U P C 2 H43C H 0.2105 -0.0063 0.1079 0.145 Uiso 0.350(15) 1 calc R U P C 2 C22 C 0.2204(3) 0.0577(4) 0.1137(6) 0.119(6) Uani 0.650(15) 1 d . U P C 1 H22A H 0.2307 0.0767 0.0999 0.179 Uiso 0.650(15) 1 calc R U P C 1 H22B H 0.2186 0.0713 0.1364 0.179 Uiso 0.650(15) 1 calc R U P C 1 H22C H 0.1949 0.0487 0.0958 0.179 Uiso 0.650(15) 1 calc R U P C 1 C34 C 0.2467(3) 0.0216(4) 0.1274(4) 0.079(3) Uani 0.650(15) 1 d . U P C 1 C30 C 0.2432(4) -0.0057(4) 0.0935(5) 0.099(4) Uani 0.650(15) 1 d . U P C 1 H30A H 0.2170 -0.0165 0.0815 0.149 Uiso 0.650(15) 1 calc R U P C 1 H30B H 0.2614 -0.0283 0.1031 0.149 Uiso 0.650(15) 1 calc R U P C 1 H30C H 0.2489 0.0098 0.0739 0.149 Uiso 0.650(15) 1 calc R U P C 1 C35 C 0.3179(3) 0.0053(3) 0.1648(3) 0.053(3) Uani 0.650(15) 1 d . . P C 1 H35 H 0.3107 -0.0225 0.1630 0.063 Uiso 0.650(15) 1 calc R U P C 1 C27 C 0.2891(5) 0.0335(6) 0.1492(5) 0.072(4) Uani 0.650(15) 1 d . . P C 1 C13 C 0.3009(3) 0.0745(5) 0.1498(4) 0.055(3) Uani 0.650(15) 1 d . . P C 1 H13 H 0.2821 0.0949 0.1381 0.066 Uiso 0.650(15) 1 calc R U P C 1 C014 C 0.5000 0.0401(2) 0.2500 0.0466(15) Uani 1 2 d S T P . . C015 C 0.5000 0.0858(2) 0.2500 0.0451(14) Uani 1 2 d S T P . . C016 C 0.35962(12) 0.26910(15) 0.34641(13) 0.0485(11) Uani 1 1 d . . . . . C017 C 0.5000 0.4952(2) 0.2500 0.0586(19) Uani 1 2 d S T P . . C018 C 0.42633(13) -0.04260(16) 0.30566(15) 0.0558(12) Uani 1 1 d . . . . . C48 C 0.5744(5) 0.3037(7) 0.5473(5) 0.134(6) Uani 0.430(13) 1 d D U P E 2 H48A H 0.5925 0.2898 0.5706 0.200 Uiso 0.430(13) 1 calc R U P E 2 H48B H 0.5491 0.2910 0.5390 0.200 Uiso 0.430(13) 1 calc R U P E 2 H48C H 0.5726 0.3323 0.5535 0.200 Uiso 0.430(13) 1 calc R U P E 2 C50 C 0.5955(7) 0.2609(5) 0.5130(7) 0.097(6) Uani 0.430(13) 1 d D U P E 2 H50A H 0.5911 0.2522 0.4863 0.146 Uiso 0.430(13) 1 calc R U P E 2 H50B H 0.5781 0.2461 0.5221 0.146 Uiso 0.430(13) 1 calc R U P E 2 H50C H 0.6222 0.2551 0.5306 0.146 Uiso 0.430(13) 1 calc R U P E 2 C020 C 0.25538(14) 0.35321(16) 0.31338(15) 0.0601(13) Uani 1 1 d . . . . . C021 C 0.25206(14) 0.34950(16) 0.24103(15) 0.0603(13) Uani 1 1 d . . . . . C52 C 0.6242(6) 0.3239(8) 0.5318(9) 0.099(6) Uani 0.430(13) 1 d D U P E 2 H52A H 0.6390 0.3129 0.5580 0.148 Uiso 0.430(13) 1 calc R U P E 2 H52B H 0.6178 0.3523 0.5340 0.148 Uiso 0.430(13) 1 calc R U P E 2 H52C H 0.6394 0.3221 0.5158 0.148 Uiso 0.430(13) 1 calc R U P E 2 C8 C 0.5699(2) 0.4550(3) 0.4485(2) 0.120(3) Uani 1 1 d . U . F 1 H8 H 0.5791 0.4340 0.4675 0.144 Uiso 1 1 calc R U . F 1 C022 C 0.42884(14) -0.08439(16) 0.30449(16) 0.0629(13) Uani 1 1 d . . . . . H022 H 0.4388 -0.0988 0.3286 0.075 Uiso 1 1 calc R U . . . C023 C 0.44237(15) 0.19191(17) 0.46988(15) 0.0618(13) Uani 1 1 d . . . . . C2 C 0.5486(2) 0.4447(2) 0.4113(2) 0.109(3) Uani 1 1 d . U . F 1 C23 C 0.5890(2) 0.3005(3) 0.5132(3) 0.124(3) Uani 1 1 d D U . . . C024 C 0.32828(14) 0.16216(15) 0.16718(14) 0.0569(12) Uani 1 1 d . . . . . C025 C 0.48504(13) -0.00737(16) 0.35538(13) 0.0530(11) Uani 1 1 d . . . . . C25 C 0.2650(3) 0.4228(6) 0.0476(4) 0.132(7) Uani 0.600(15) 1 d D . P B 1 H25A H 0.2654 0.4492 0.0598 0.198 Uiso 0.600(15) 1 calc R U P B 1 H25B H 0.2521 0.4029 0.0579 0.198 Uiso 0.600(15) 1 calc R U P B 1 H25C H 0.2512 0.4250 0.0191 0.198 Uiso 0.600(15) 1 calc R U P B 1 C026 C 0.51548(14) 0.19235(16) 0.42225(14) 0.0567(12) Uani 1 1 d . . . . . H02N H 0.4943 0.1954 0.3961 0.068 Uiso 1 1 calc R U . . . H02O H 0.5288 0.2188 0.4291 0.068 Uiso 1 1 calc R U . . . C49 C 0.5809(5) 0.2640(4) 0.5241(5) 0.113(5) Uani 0.570(13) 1 d D U P E 1 H49A H 0.5632 0.2494 0.5010 0.169 Uiso 0.570(13) 1 calc R U P E 1 H49B H 0.5690 0.2675 0.5431 0.169 Uiso 0.570(13) 1 calc R U P E 1 H49C H 0.6047 0.2483 0.5363 0.169 Uiso 0.570(13) 1 calc R U P E 1 C027 C 0.56240(14) 0.00990(17) 0.37703(14) 0.0597(13) Uani 1 1 d . . . . . H027 H 0.5888 0.0157 0.3836 0.072 Uiso 1 1 calc R U . . . C12 C 0.6155(3) 0.4706(4) 0.5303(3) 0.168(5) Uani 1 1 d . . . F 1 H12A H 0.5924 0.4547 0.5261 0.252 Uiso 1 1 calc R U . F 1 H12B H 0.6269 0.4799 0.5577 0.252 Uiso 1 1 calc R U . F 1 H12C H 0.6341 0.4537 0.5248 0.252 Uiso 1 1 calc R U . F 1 C028 C 0.35539(14) 0.16499(16) 0.41065(14) 0.0567(12) Uani 1 1 d . . . . . C28 C 0.6773(2) 0.1366(4) 0.4577(2) 0.159(4) Uani 1 1 d . U . . . H28A H 0.6764 0.1645 0.4483 0.239 Uiso 1 1 calc R U . . . H28B H 0.6717 0.1178 0.4357 0.239 Uiso 1 1 calc R U . . . H28C H 0.7030 0.1309 0.4777 0.239 Uiso 1 1 calc R U . . . C029 C 0.31626(13) 0.23005(15) 0.24527(14) 0.0553(12) Uani 1 1 d . . . . . H02Q H 0.3083 0.2589 0.2413 0.066 Uiso 1 1 calc R U . . . H02S H 0.3440 0.2294 0.2621 0.066 Uiso 1 1 calc R U . . . C29 C 0.3349(4) 0.4021(7) 0.0380(4) 0.086(6) Uani 0.400(15) 1 d D U P B 2 H29A H 0.3216 0.4046 0.0095 0.129 Uiso 0.400(15) 1 calc R U P B 2 H29B H 0.3460 0.3748 0.0446 0.129 Uiso 0.400(15) 1 calc R U P B 2 H29C H 0.3554 0.4224 0.0478 0.129 Uiso 0.400(15) 1 calc R U P B 2 C10 C 0.6050(3) 0.5072(3) 0.5029(3) 0.132(3) Uani 1 1 d . . . F 1 C030 C 0.22036(14) 0.36866(18) 0.21256(16) 0.0655(14) Uani 1 1 d . . . . . H030 H 0.1978 0.3720 0.2176 0.079 Uiso 1 1 calc R U . . . C031 C 0.29274(15) 0.15467(17) 0.40854(15) 0.0646(13) Uani 1 1 d . . . . . H031 H 0.2675 0.1442 0.3958 0.078 Uiso 1 1 calc R U . . . C31 C 0.2764(5) 0.3733(6) 0.0397(4) 0.095(6) Uani 0.400(15) 1 d D U P B 2 H31A H 0.2597 0.3718 0.0541 0.142 Uiso 0.400(15) 1 calc R U P B 2 H31B H 0.2902 0.3475 0.0424 0.142 Uiso 0.400(15) 1 calc R U P B 2 H31C H 0.2609 0.3786 0.0119 0.142 Uiso 0.400(15) 1 calc R U P B 2 C32 C 0.3104(6) 0.3680(5) 0.0409(4) 0.137(7) Uani 0.600(15) 1 d D U P B 1 H32A H 0.3012 0.3697 0.0122 0.206 Uiso 0.600(15) 1 calc R U P B 1 H32B H 0.2951 0.3479 0.0479 0.206 Uiso 0.600(15) 1 calc R U P B 1 H32C H 0.3374 0.3598 0.0520 0.206 Uiso 0.600(15) 1 calc R U P B 1 C032 C 0.25340(13) 0.37695(18) 0.17033(15) 0.0659(14) Uani 1 1 d . . . . . H032 H 0.2537 0.3858 0.1461 0.079 Uiso 1 1 calc R U . . . C033 C 0.35774(14) 0.01484(16) 0.18332(15) 0.0633(13) Uani 1 1 d . . . . . C4 C 0.5413(2) 0.5168(2) 0.3937(2) 0.120(3) Uani 1 1 d . U . F 1 C034 C 0.27353(16) 0.38444(17) 0.38827(16) 0.0656(14) Uani 1 1 d . . . . . H034 H 0.2799 0.3949 0.4140 0.079 Uiso 1 1 calc R U . . . C035 C 0.60780(14) 0.13353(18) 0.44337(15) 0.0660(14) Uani 1 1 d . . . . . C6 C 0.5651(3) 0.5241(3) 0.4309(2) 0.120(2) Uani 1 1 d . U . F 1 H6 H 0.5732 0.5514 0.4379 0.144 Uiso 1 1 calc R U . F 1 C036 C 0.42254(15) 0.32858(17) 0.42832(15) 0.0669(14) Uani 1 1 d . . . . . C7 C 0.5792(2) 0.4942(3) 0.4607(2) 0.112(2) Uani 1 1 d . U . F 1 C037 C 0.37645(14) 0.43173(18) 0.16288(15) 0.0648(14) Uani 1 1 d . . . . . C038 C 0.25531(13) 0.21753(16) 0.25476(15) 0.0603(13) Uani 1 1 d . . . . . H038 H 0.2434 0.2360 0.2338 0.072 Uiso 1 1 calc R U . . . C9 C 0.5801(2) 0.5361(3) 0.5203(2) 0.117(3) Uani 1 1 d . . . F 1 H9A H 0.5554 0.5231 0.5155 0.175 Uiso 1 1 calc R U . F 1 H9B H 0.5758 0.5626 0.5073 0.175 Uiso 1 1 calc R U . F 1 H9C H 0.5944 0.5397 0.5487 0.175 Uiso 1 1 calc R U . F 1 C039 C 0.20906(17) 0.36106(18) 0.38847(17) 0.0714(15) Uani 1 1 d . . . . . C040 C 0.52871(17) 0.1504(2) 0.55947(17) 0.0799(17) Uani 1 1 d . . . . . C40 C 0.2352(3) -0.0045(4) 0.1547(5) 0.109(5) Uani 0.650(15) 1 d . U P C 1 H40A H 0.2409 0.0101 0.1794 0.164 Uiso 0.650(15) 1 calc R U P C 1 H40B H 0.2497 -0.0300 0.1600 0.164 Uiso 0.650(15) 1 calc R U P C 1 H40C H 0.2077 -0.0104 0.1423 0.164 Uiso 0.650(15) 1 calc R U P C 1 C11 C 0.6413(2) 0.5260(3) 0.5039(3) 0.141(4) Uani 1 1 d . . . F 1 H11A H 0.6567 0.5356 0.5305 0.212 Uiso 1 1 calc R U . F 1 H11B H 0.6350 0.5490 0.4856 0.212 Uiso 1 1 calc R U . F 1 H11C H 0.6559 0.5058 0.4961 0.212 Uiso 1 1 calc R U . F 1 C041 C 0.49800(17) 0.57539(19) 0.34842(16) 0.0814(18) Uani 1 1 d . . . . . C042 C 0.32724(16) 0.4065(2) 0.10236(17) 0.0848(19) Uani 1 1 d . . . . . C42 C 0.3251(8) 0.0060(9) 0.1508(8) 0.083(8) Uani 0.350(15) 1 d . U P C 2 H42 H 0.3216 -0.0201 0.1390 0.100 Uiso 0.350(15) 1 calc R U P C 2 C043 C 0.62369(16) -0.0439(2) 0.42183(19) 0.0847(18) Uani 1 1 d . . . . . H7 H 0.6273 -0.0394 0.3974 0.127 Uiso 1 1 calc R U . . . HT H 0.6419 -0.0645 0.4376 0.127 Uiso 1 1 calc R U . . . HU H 0.6281 -0.0185 0.4367 0.127 Uiso 1 1 calc R U . . . C33 C 0.6144(6) 0.3311(6) 0.5381(7) 0.119(7) Uani 0.570(13) 1 d D U P E 1 H33A H 0.6365 0.3179 0.5585 0.178 Uiso 0.570(13) 1 calc R U P E 1 H33B H 0.6006 0.3473 0.5504 0.178 Uiso 0.570(13) 1 calc R U P E 1 H33C H 0.6234 0.3488 0.5222 0.178 Uiso 0.570(13) 1 calc R U P E 1 C44 C 0.2337(3) 0.2703(3) 0.1020(2) 0.161(5) Uani 1 1 d . U . . . H44A H 0.2145 0.2579 0.1101 0.241 Uiso 1 1 calc R U . . . H44B H 0.2207 0.2855 0.0775 0.241 Uiso 1 1 calc R U . . . H44C H 0.2498 0.2889 0.1226 0.241 Uiso 1 1 calc R U . . . C044 C 0.42199(19) -0.15255(18) 0.26983(19) 0.0826(18) Uani 1 1 d D . . . . C45 C 0.2964(7) 0.0369(9) 0.1348(8) 0.065(8) Uani 0.350(15) 1 d . . P C 2 C15 C 0.18518(16) 0.4036(3) 0.14627(18) 0.088(2) Uani 1 1 d . . . . . C46 C 0.3096(7) 0.0756(9) 0.1399(8) 0.062(7) Uani 0.350(15) 1 d . U P C 2 H46 H 0.2948 0.0959 0.1222 0.075 Uiso 0.350(15) 1 calc R U P C 2 C046 C 0.52023(17) 0.30621(18) 0.46301(18) 0.0822(18) Uani 1 1 d . . . . . H046 H 0.5143 0.2833 0.4751 0.099 Uiso 1 1 calc R U . . . C3 C 0.53462(18) 0.4758(2) 0.38405(19) 0.095(2) Uani 1 1 d . . . . . C049 C 0.35814(14) 0.4319(2) 0.12214(16) 0.0762(17) Uani 1 1 d . . . . . H049 H 0.3670 0.4498 0.1074 0.091 Uiso 1 1 calc R U . . . C050 C 0.4685(2) 0.6407(2) 0.3264(2) 0.108(3) Uani 1 1 d . . . . . C1 C 0.54709(17) 0.4026(2) 0.4006(2) 0.103(3) Uani 1 1 d . . . . . H1A H 0.5724 0.3954 0.4004 0.123 Uiso 1 1 calc R U . F 1 H1B H 0.5280 0.4000 0.3732 0.123 Uiso 1 1 calc R U . F 1 C052 C 0.5088(2) 0.1542(3) 0.58779(18) 0.101(2) Uani 1 1 d . . . . . H9 H 0.4857 0.1372 0.5786 0.152 Uiso 1 1 calc R U . . . HV H 0.5016 0.1825 0.5890 0.152 Uiso 1 1 calc R U . . . HW H 0.5263 0.1452 0.6140 0.152 Uiso 1 1 calc R U . . . C053 C 0.16847(17) 0.1683(2) 0.2502(3) 0.111(3) Uani 1 1 d . . . . . H10 H 0.1710 0.1564 0.2272 0.167 Uiso 1 1 calc R U . . . HX H 0.1413 0.1731 0.2445 0.167 Uiso 1 1 calc R U . . . HY H 0.1792 0.1497 0.2725 0.167 Uiso 1 1 calc R U . . . C054 C 0.3553(2) 0.6004(3) 0.1418(2) 0.099(2) Uani 1 1 d . . . . . C055 C 0.56584(18) 0.3509(2) 0.4559(2) 0.104(3) Uani 1 1 d . . . . . H055 H 0.5918 0.3589 0.4631 0.125 Uiso 1 1 calc R U . . . C056 C 0.4998(2) 0.6174(2) 0.3469(2) 0.108(3) Uani 1 1 d . . . . . H056 H 0.5238 0.6304 0.3607 0.130 Uiso 1 1 calc R U . . . C058 C 0.5648(2) 0.1771(3) 0.57618(19) 0.106(2) Uani 1 1 d . . . . . H11 H 0.5819 0.1666 0.6019 0.160 Uiso 1 1 calc R U . . . HZ H 0.5574 0.2050 0.5791 0.160 Uiso 1 1 calc R U . . . H12 H 0.5780 0.1767 0.5582 0.160 Uiso 1 1 calc R U . . . C060 C 0.4467(5) 0.7047(3) 0.3448(4) 0.187(6) Uani 1 1 d . . . . . H06J H 0.4466 0.7344 0.3432 0.281 Uiso 1 1 calc R U . . . H06K H 0.4577 0.6964 0.3725 0.281 Uiso 1 1 calc R U . . . H06L H 0.4203 0.6946 0.3323 0.281 Uiso 1 1 calc R U . . . C062 C 0.3158(3) 0.6123(4) 0.1415(3) 0.160(5) Uani 1 1 d . . . . . H06M H 0.3038 0.6327 0.1211 0.241 Uiso 1 1 calc R U . . . H06N H 0.3193 0.6236 0.1672 0.241 Uiso 1 1 calc R U . . . H06O H 0.2994 0.5882 0.1362 0.241 Uiso 1 1 calc R U . . . C063 C 0.4019(2) -0.1725(3) 0.2946(3) 0.110(4) Uani 0.832(12) 1 d D . P A 1 H06P H 0.4043 -0.2021 0.2940 0.166 Uiso 0.832(12) 1 calc R U P A 1 H06Q H 0.3746 -0.1650 0.2837 0.166 Uiso 0.832(12) 1 calc R U P A 1 H06R H 0.4140 -0.1629 0.3218 0.166 Uiso 0.832(12) 1 calc R U P A 1 C14 C 0.5125(3) 0.7022(3) 0.3407(3) 0.173(5) Uani 1 1 d . U . . . H14A H 0.5282 0.6856 0.3307 0.259 Uiso 1 1 calc R U . . . H14B H 0.5227 0.7002 0.3694 0.259 Uiso 1 1 calc R U . . . H14C H 0.5131 0.7306 0.3330 0.259 Uiso 1 1 calc R U . . . C066 C 0.4075(4) -0.1708(3) 0.2297(3) 0.135(5) Uani 0.832(12) 1 d D . P A 1 H06S H 0.4232 -0.1612 0.2158 0.202 Uiso 0.832(12) 1 calc R U P A 1 H06T H 0.3807 -0.1626 0.2151 0.202 Uiso 0.832(12) 1 calc R U P A 1 H06U H 0.4090 -0.2004 0.2318 0.202 Uiso 0.832(12) 1 calc R U P A 1 C53 C 0.1706(3) 0.3777(4) 0.1108(3) 0.164(5) Uani 1 1 d . U . . . H53A H 0.1610 0.3521 0.1170 0.247 Uiso 1 1 calc R U . . . H53B H 0.1914 0.3720 0.1022 0.247 Uiso 1 1 calc R U . . . H53C H 0.1497 0.3918 0.0898 0.247 Uiso 1 1 calc R U . . . C068 C 0.4032(4) 0.3641(3) 0.5441(2) 0.156(5) Uani 1 1 d . . . . . H06V H 0.4029 0.3563 0.5694 0.234 Uiso 1 1 calc R U . . . H06W H 0.3822 0.3831 0.5307 0.234 Uiso 1 1 calc R U . . . H06X H 0.4278 0.3772 0.5484 0.234 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti1 0.0369(4) 0.0645(6) 0.0547(5) -0.0018(4) 0.0020(4) -0.0090(4) Ti2 0.0517(5) 0.0812(7) 0.0476(5) -0.0054(4) 0.0041(4) -0.0222(5) Ti3 0.0436(5) 0.0735(6) 0.0663(6) 0.0112(5) -0.0024(4) -0.0120(4) Ti4 0.0421(4) 0.0559(5) 0.0508(5) -0.0084(4) 0.0070(4) -0.0078(4) Ti5 0.0414(4) 0.0635(5) 0.0412(5) 0.0004(4) 0.0088(4) -0.0002(4) Ti6 0.0487(5) 0.0832(7) 0.0400(5) -0.0007(4) 0.0064(4) 0.0173(4) Ti7 0.0378(4) 0.0619(5) 0.0443(5) -0.0012(4) 0.0039(4) 0.0004(4) Ti8 0.0340(4) 0.0553(5) 0.0408(4) 0.0010(3) 0.0055(3) -0.0004(3) O30 0.064(2) 0.082(3) 0.064(2) -0.0011(19) 0.0205(18) 0.0016(18) O31 0.065(3) 0.104(3) 0.103(3) 0.007(3) 0.012(2) -0.006(2) O00B 0.0363(15) 0.063(2) 0.0466(17) -0.0029(14) 0.0077(13) 0.0015(14) O00V 0.0415(17) 0.056(2) 0.070(2) -0.0003(17) 0.0085(16) 0.0042(15) O00X 0.0406(17) 0.076(2) 0.071(2) 0.0116(19) -0.0046(17) -0.0099(16) O00Z 0.082(2) 0.073(2) 0.048(2) 0.0083(17) 0.0182(18) 0.0196(19) O1 0.0378(15) 0.057(2) 0.0479(18) 0.0037(14) 0.0073(13) -0.0033(13) O01C 0.051(2) 0.127(4) 0.113(4) 0.055(3) 0.002(2) -0.003(2) O2 0.0403(16) 0.0561(19) 0.0418(17) 0.0002(14) 0.0030(13) -0.0028(13) O3 0.060(2) 0.068(2) 0.077(3) -0.005(2) 0.0257(19) -0.0033(18) O4 0.0391(15) 0.0520(18) 0.0467(17) 0.0006(14) 0.0083(13) -0.0004(14) O5 0.0370(15) 0.0525(18) 0.0437(17) -0.0014(13) 0.0084(13) 0.0018(13) O6 0.0336(15) 0.0606(19) 0.0404(16) 0.0025(14) 0.0015(13) 0.0018(13) O7 0.069(3) 0.082(3) 0.068(2) 0.000(2) 0.023(2) -0.003(2) O8 0.0395(15) 0.0591(19) 0.0399(16) -0.0012(14) 0.0067(13) 0.0043(13) O9 0.074(2) 0.080(3) 0.059(2) 0.0077(19) 0.0224(19) 0.0013(19) O10 0.0362(16) 0.076(2) 0.0512(19) -0.0024(16) 0.0020(14) -0.0004(15) O11 0.0374(15) 0.063(2) 0.0420(17) -0.0001(14) 0.0069(13) 0.0011(14) O12 0.0499(18) 0.070(2) 0.0467(18) 0.0031(15) 0.0158(15) -0.0002(15) O13 0.0514(18) 0.067(2) 0.0433(18) 0.0012(15) 0.0101(15) -0.0014(15) O14 0.0396(16) 0.067(2) 0.0472(18) 0.0033(15) 0.0099(14) 0.0010(16) O15 0.0405(16) 0.070(2) 0.0439(17) -0.0035(16) 0.0105(14) -0.0029(15) O16 0.0435(17) 0.057(2) 0.0533(19) -0.0082(15) 0.0138(14) -0.0051(15) O17 0.0499(18) 0.059(2) 0.0514(19) -0.0025(16) 0.0149(15) -0.0043(15) O18 0.0437(17) 0.061(2) 0.0545(19) -0.0128(16) 0.0072(15) -0.0060(15) O19 0.0455(17) 0.059(2) 0.059(2) -0.0134(16) 0.0110(15) -0.0074(15) O20 0.0428(17) 0.066(2) 0.0541(19) -0.0078(16) 0.0075(15) -0.0109(15) O21 0.0488(18) 0.063(2) 0.0481(19) -0.0044(15) 0.0040(15) -0.0080(15) O22 0.078(2) 0.081(3) 0.053(2) -0.0112(18) 0.0173(19) -0.018(2) O23 0.065(3) 0.099(3) 0.135(4) 0.001(3) 0.043(3) 0.005(2) O24 0.0416(17) 0.073(2) 0.0478(18) -0.0037(16) 0.0035(14) -0.0130(15) O25 0.0397(16) 0.067(2) 0.0551(19) 0.0010(16) 0.0016(14) -0.0127(15) O26 0.083(3) 0.097(3) 0.111(4) -0.006(3) 0.030(3) -0.002(2) O27 0.107(4) 0.082(3) 0.090(3) -0.015(3) 0.035(3) -0.022(3) O28 0.0381(16) 0.059(2) 0.056(2) -0.0016(16) 0.0072(15) -0.0007(14) O29 0.0525(18) 0.065(2) 0.0489(19) -0.0054(16) 0.0073(15) -0.0113(16) C19 0.12(2) 0.12(2) 0.10(2) -0.008(17) 0.030(17) -0.006(17) C01A 0.045(3) 0.062(3) 0.046(3) 0.002(2) 0.010(2) -0.003(2) C01B 0.043(2) 0.064(3) 0.049(3) 0.003(2) 0.007(2) -0.008(2) C01D 0.045(3) 0.064(3) 0.039(2) 0.000(2) 0.008(2) 0.003(2) C01E 0.041(2) 0.051(3) 0.051(3) -0.005(2) 0.006(2) -0.004(2) C01F 0.034(2) 0.056(3) 0.056(3) 0.003(2) 0.004(2) -0.002(2) C01G 0.042(2) 0.072(3) 0.038(2) -0.001(2) 0.008(2) 0.004(2) C01H 0.036(2) 0.058(3) 0.043(3) -0.007(2) -0.0012(19) -0.004(2) C01I 0.057(3) 0.056(3) 0.046(3) 0.004(2) 0.010(2) 0.001(2) C01J 0.031(2) 0.083(4) 0.045(3) 0.003(3) 0.001(2) -0.004(2) C01K 0.045(2) 0.068(3) 0.041(3) 0.002(2) 0.005(2) -0.007(2) C01L 0.042(2) 0.062(3) 0.043(3) -0.006(2) -0.003(2) -0.005(2) C01M 0.030(3) 0.071(5) 0.059(4) 0.000 -0.005(3) 0.000 C01N 0.046(2) 0.061(3) 0.049(3) 0.007(2) 0.012(2) -0.003(2) C01O 0.050(3) 0.061(3) 0.056(3) -0.010(2) 0.015(2) -0.001(2) C01P 0.049(3) 0.059(3) 0.050(3) -0.010(2) 0.001(2) -0.001(2) C01Q 0.049(3) 0.059(3) 0.046(3) 0.004(2) 0.007(2) -0.007(2) C01R 0.042(2) 0.055(3) 0.050(3) -0.015(2) 0.008(2) -0.002(2) C01S 0.036(2) 0.064(3) 0.051(3) -0.018(2) 0.001(2) -0.009(2) C01U 0.049(3) 0.065(3) 0.056(3) -0.007(2) 0.000(2) 0.004(2) C01V 0.058(3) 0.054(3) 0.058(3) -0.009(2) 0.013(2) 0.000(2) C01X 0.036(2) 0.056(3) 0.050(3) -0.011(2) 0.005(2) 0.000(2) C01Y 0.049(3) 0.066(3) 0.037(3) 0.000(2) 0.001(2) -0.006(2) C01Z 0.055(3) 0.053(3) 0.064(3) -0.010(2) 0.019(3) -0.005(2) C26 0.12(2) 0.09(2) 0.11(2) -0.001(16) 0.045(17) -0.014(16) C02A 0.059(3) 0.068(3) 0.050(3) 0.000(2) 0.018(2) -0.006(2) C2A 0.11(2) 0.25(4) 0.100(17) 0.06(2) 0.022(14) 0.08(2) C02B 0.032(2) 0.089(4) 0.054(3) 0.003(3) 0.005(2) -0.001(2) C02C 0.055(3) 0.073(3) 0.048(3) 0.006(2) 0.006(2) -0.006(2) C02D 0.042(3) 0.069(3) 0.050(3) -0.018(2) 0.005(2) -0.009(2) C02E 0.044(3) 0.051(3) 0.066(3) 0.004(2) 0.007(2) -0.003(2) C02F 0.059(3) 0.061(3) 0.051(3) -0.014(2) 0.002(2) -0.018(3) C02G 0.060(3) 0.074(3) 0.063(3) -0.003(3) 0.026(3) -0.011(3) C02H 0.062(3) 0.059(3) 0.046(3) 0.000(2) 0.011(2) 0.000(2) C02I 0.057(3) 0.054(3) 0.073(4) 0.007(3) 0.004(3) 0.004(2) C02J 0.060(3) 0.066(3) 0.052(3) -0.004(2) 0.022(2) -0.007(2) C02K 0.058(3) 0.072(4) 0.056(3) -0.002(3) -0.001(3) -0.001(3) C02L 0.042(2) 0.073(3) 0.051(3) 0.006(2) 0.008(2) 0.004(2) C02M 0.048(3) 0.072(3) 0.047(3) 0.005(2) 0.009(2) 0.008(2) C02N 0.038(2) 0.084(4) 0.060(3) 0.000(3) 0.008(2) -0.004(2) C02O 0.036(2) 0.084(4) 0.048(3) 0.002(2) 0.009(2) 0.001(2) C02P 0.044(3) 0.079(4) 0.075(4) -0.022(3) 0.022(3) -0.012(3) C02Q 0.067(3) 0.069(4) 0.046(3) 0.000(2) 0.004(3) -0.018(3) C02R 0.050(3) 0.072(3) 0.061(3) 0.001(3) 0.012(2) -0.001(2) C02S 0.049(3) 0.074(3) 0.059(3) -0.014(3) 0.010(2) -0.016(2) C02T 0.051(3) 0.075(4) 0.061(3) -0.002(3) 0.015(2) -0.006(2) C02U 0.039(3) 0.072(3) 0.069(3) -0.009(3) 0.006(2) 0.003(2) C02V 0.067(3) 0.060(3) 0.061(3) 0.004(3) 0.018(3) 0.005(3) C18 0.045(3) 0.098(4) 0.054(3) -0.010(3) 0.007(2) -0.003(3) C02X 0.065(3) 0.069(3) 0.051(3) 0.002(2) 0.022(3) -0.004(3) C02Y 0.060(3) 0.060(3) 0.049(3) -0.003(2) -0.003(2) 0.001(2) C02Z 0.055(3) 0.067(3) 0.048(3) 0.007(2) 0.015(2) 0.002(2) C20 0.073(18) 0.08(2) 0.11(2) 0.006(16) 0.032(16) 0.000(15) C03B 0.049(3) 0.087(4) 0.052(3) -0.009(3) 0.013(2) 0.001(3) C03C 0.052(3) 0.069(3) 0.060(3) -0.003(3) 0.021(2) -0.006(2) C03D 0.037(2) 0.091(4) 0.049(3) 0.006(3) 0.007(2) -0.001(2) C03E 0.043(3) 0.107(5) 0.047(3) 0.007(3) 0.004(2) 0.007(3) C03F 0.059(3) 0.065(3) 0.054(3) -0.001(3) 0.003(2) -0.005(3) C03G 0.040(3) 0.091(4) 0.055(3) -0.006(3) 0.009(2) 0.002(3) C03H 0.068(3) 0.069(3) 0.045(3) -0.006(2) 0.002(2) 0.006(3) C03I 0.068(3) 0.064(3) 0.056(3) -0.020(3) 0.011(3) -0.017(3) C03J 0.061(3) 0.069(3) 0.051(3) -0.004(3) -0.006(2) -0.017(3) C03L 0.048(3) 0.081(4) 0.046(3) -0.002(3) 0.002(2) -0.001(3) C03M 0.045(3) 0.083(4) 0.055(3) -0.010(3) 0.007(2) -0.005(2) C03N 0.066(3) 0.080(4) 0.050(3) -0.002(3) -0.004(3) 0.011(3) C03O 0.056(3) 0.064(3) 0.065(3) 0.007(3) -0.005(3) -0.007(3) C03P 0.059(3) 0.086(4) 0.045(3) 0.010(3) 0.005(2) -0.009(3) C03Q 0.070(3) 0.070(4) 0.065(3) -0.021(3) 0.021(3) -0.021(3) C03R 0.087(4) 0.080(4) 0.044(3) -0.008(3) -0.002(3) -0.017(3) C03S 0.047(3) 0.084(4) 0.059(3) 0.012(3) 0.008(2) 0.015(3) C03T 0.050(3) 0.100(5) 0.063(4) 0.017(3) 0.010(3) 0.024(3) C03U 0.068(3) 0.080(4) 0.047(3) 0.001(3) 0.017(3) -0.011(3) C03V 0.061(3) 0.082(4) 0.051(3) -0.008(3) 0.017(2) -0.006(3) C03W 0.072(4) 0.084(4) 0.068(4) -0.010(3) 0.036(3) -0.011(3) C03X 0.038(3) 0.111(5) 0.061(3) -0.010(3) 0.005(2) -0.008(3) C03Y 0.057(3) 0.081(4) 0.066(3) 0.009(3) 0.012(3) 0.016(3) C03Z 0.049(3) 0.112(5) 0.063(4) -0.005(3) -0.005(3) 0.007(3) C47 0.082(10) 0.074(10) 0.086(10) -0.001(8) 0.009(8) -0.005(8) C04A 0.064(3) 0.081(4) 0.098(5) 0.008(3) 0.028(3) 0.019(3) C04B 0.042(3) 0.082(4) 0.114(5) -0.009(4) 0.019(3) -0.003(3) C04C 0.106(5) 0.077(4) 0.059(4) -0.026(3) 0.027(3) -0.016(4) C04D 0.051(3) 0.090(4) 0.080(4) 0.016(3) -0.009(3) 0.001(3) C04E 0.119(6) 0.106(5) 0.050(4) -0.004(4) -0.016(4) 0.048(5) C04F 0.113(5) 0.094(5) 0.047(3) -0.015(3) 0.019(4) -0.016(4) C04G 0.054(3) 0.082(4) 0.077(4) 0.012(3) 0.022(3) 0.004(3) C5 0.074(4) 0.071(4) 0.093(5) 0.016(3) -0.030(3) -0.028(3) C04J 0.063(4) 0.069(4) 0.105(5) 0.017(3) -0.010(3) -0.016(3) C04M 0.100(5) 0.097(5) 0.074(4) 0.002(3) 0.041(4) 0.004(4) C04N 0.092(4) 0.112(5) 0.078(4) -0.020(4) 0.048(4) -0.031(4) C04O 0.101(5) 0.087(4) 0.064(4) 0.004(3) 0.030(4) -0.008(4) C04P 0.064(4) 0.151(7) 0.058(4) 0.000(4) 0.004(3) -0.019(4) C04Q 0.116(5) 0.077(4) 0.100(5) 0.003(4) 0.060(5) -0.006(4) C04R 0.084(4) 0.076(4) 0.078(4) 0.006(3) -0.004(3) -0.003(3) C04S 0.085(4) 0.107(5) 0.075(4) -0.017(3) 0.047(3) -0.021(4) C04T 0.068(4) 0.075(4) 0.106(5) 0.029(4) -0.028(4) -0.015(3) C04U 0.073(4) 0.113(5) 0.072(4) 0.024(4) 0.015(3) 0.025(4) C04V 0.079(4) 0.099(5) 0.095(5) 0.013(4) 0.040(4) 0.025(4) C04W 0.069(4) 0.131(6) 0.074(4) 0.035(4) 0.011(3) 0.017(4) C04X 0.038(3) 0.082(4) 0.122(5) 0.001(4) 0.002(3) 0.012(3) C04Y 0.074(4) 0.121(6) 0.091(5) -0.015(4) 0.043(4) 0.003(4) C04Z 0.091(5) 0.111(6) 0.080(4) 0.032(4) 0.024(4) 0.014(4) C21 0.062(10) 0.107(13) 0.101(14) 0.002(11) -0.020(10) -0.012(10) C05A 0.131(7) 0.078(5) 0.132(7) 0.021(5) -0.031(6) -0.035(5) C05B 0.066(4) 0.095(5) 0.104(5) 0.009(4) 0.020(4) -0.006(3) C05C 0.082(5) 0.078(5) 0.075(5) 0.007(4) 0.018(4) 0.018(4) C05D 0.107(5) 0.104(5) 0.089(5) 0.008(4) 0.041(4) -0.009(4) C17 0.079(5) 0.168(8) 0.087(5) 0.012(5) 0.025(4) 0.046(5) C05F 0.055(4) 0.131(6) 0.150(7) -0.010(5) 0.045(4) 0.013(4) C05G 0.115(6) 0.148(7) 0.063(4) -0.024(4) -0.037(4) 0.054(5) C05H 0.066(4) 0.133(7) 0.127(7) -0.010(5) 0.029(4) 0.005(4) C05I 0.119(6) 0.106(5) 0.066(4) 0.021(4) 0.017(4) 0.022(5) C05K 0.093(5) 0.139(7) 0.061(4) 0.013(4) 0.017(4) 0.010(5) C05M 0.239(12) 0.128(7) 0.065(5) 0.002(5) 0.070(6) 0.014(8) C05N 0.078(5) 0.193(10) 0.077(5) -0.016(5) -0.020(4) -0.006(5) C05O 0.194(10) 0.067(5) 0.108(6) 0.023(4) 0.022(6) 0.022(6) C05R 0.172(8) 0.096(5) 0.076(5) -0.021(4) 0.053(5) -0.012(5) C05V 0.090(6) 0.156(9) 0.169(9) -0.029(7) 0.038(6) 0.004(6) C05W 0.079(5) 0.177(10) 0.167(10) 0.048(8) 0.009(6) 0.000(6) C05X 0.091(6) 0.167(9) 0.139(8) 0.063(7) -0.017(5) 0.005(6) C05Y 0.191(10) 0.124(7) 0.089(6) 0.039(5) 0.035(6) 0.037(7) C05Z 0.108(6) 0.111(6) 0.142(8) 0.033(6) -0.017(6) -0.023(5) C24 0.090(14) 0.126(16) 0.109(15) -0.020(13) -0.012(11) -0.009(12) C06A 0.292(16) 0.178(11) 0.058(5) 0.013(6) 0.058(7) 0.049(11) C16 0.086(5) 0.177(9) 0.186(9) 0.094(8) 0.036(6) 0.037(6) C06H 0.202(12) 0.35(2) 0.109(8) -0.017(10) 0.059(8) -0.174(14) C06L 0.116(12) 0.159(16) 0.052(7) 0.006(8) 0.004(7) -0.034(11) C51 0.103(8) 0.090(8) 0.129(9) 0.023(7) -0.028(7) -0.024(7) C43 0.071(11) 0.090(14) 0.109(16) 0.016(13) 0.014(11) -0.015(10) C22 0.041(5) 0.093(7) 0.176(13) -0.007(8) -0.008(6) 0.006(5) C34 0.059(5) 0.068(6) 0.090(7) -0.001(6) 0.009(5) -0.002(5) C30 0.071(7) 0.083(8) 0.107(10) -0.011(7) -0.005(7) -0.004(6) C35 0.042(5) 0.045(5) 0.053(6) -0.007(4) -0.001(4) -0.003(4) C27 0.055(7) 0.061(8) 0.088(11) -0.007(7) 0.017(6) -0.005(5) C13 0.033(5) 0.062(6) 0.057(7) -0.003(5) 0.005(4) 0.005(4) C014 0.039(3) 0.059(4) 0.032(3) 0.000 0.002(3) 0.000 C015 0.035(3) 0.060(4) 0.032(3) 0.000 0.003(3) 0.000 C016 0.038(2) 0.057(3) 0.041(2) -0.014(2) 0.0064(19) -0.012(2) C017 0.026(3) 0.063(4) 0.064(5) 0.000 -0.006(3) 0.000 C018 0.038(2) 0.063(3) 0.059(3) 0.003(2) 0.011(2) -0.006(2) C48 0.103(9) 0.113(9) 0.121(9) 0.014(8) -0.023(8) 0.009(8) C50 0.085(9) 0.085(8) 0.093(9) 0.008(7) 0.005(7) 0.003(7) C020 0.054(3) 0.062(3) 0.056(3) -0.008(2) 0.014(2) -0.002(2) C021 0.046(3) 0.071(3) 0.054(3) -0.020(2) 0.010(2) -0.013(2) C52 0.072(8) 0.089(9) 0.094(9) 0.007(7) -0.013(7) -0.016(8) C8 0.117(5) 0.103(5) 0.092(4) 0.011(4) -0.010(4) -0.009(4) C022 0.046(3) 0.065(3) 0.061(3) 0.010(3) 0.003(2) -0.003(2) C023 0.059(3) 0.072(3) 0.047(3) -0.004(2) 0.013(2) -0.009(2) C2 0.100(5) 0.088(4) 0.081(4) 0.006(4) -0.026(4) -0.039(4) C23 0.088(4) 0.104(5) 0.120(5) 0.024(4) -0.023(4) -0.017(4) C024 0.052(3) 0.059(3) 0.048(3) 0.003(2) 0.008(2) -0.001(2) C025 0.042(2) 0.070(3) 0.040(2) 0.005(2) 0.008(2) 0.007(2) C25 0.054(7) 0.22(2) 0.092(10) 0.014(11) -0.005(6) -0.026(9) C026 0.048(3) 0.064(3) 0.045(3) 0.004(2) 0.006(2) 0.001(2) C49 0.081(8) 0.090(7) 0.100(9) 0.021(7) -0.035(6) -0.003(6) C027 0.041(2) 0.075(4) 0.052(3) -0.001(3) 0.007(2) 0.009(2) C12 0.131(8) 0.250(14) 0.076(6) 0.001(7) -0.008(5) 0.052(9) C028 0.054(3) 0.067(3) 0.052(3) 0.000(2) 0.023(2) -0.005(2) C28 0.058(4) 0.310(13) 0.084(5) 0.019(7) 0.001(4) -0.041(6) C029 0.042(2) 0.059(3) 0.052(3) -0.008(2) 0.005(2) -0.004(2) C29 0.062(8) 0.134(15) 0.050(8) -0.014(9) 0.008(6) -0.007(9) C10 0.094(6) 0.164(9) 0.105(6) -0.006(6) 0.005(5) -0.010(6) C030 0.043(3) 0.084(4) 0.061(3) -0.017(3) 0.012(2) -0.006(2) C031 0.058(3) 0.081(4) 0.055(3) -0.005(3) 0.023(3) -0.008(3) C31 0.070(10) 0.144(14) 0.051(8) -0.017(9) 0.003(7) -0.035(10) C32 0.191(16) 0.141(12) 0.083(9) -0.015(8) 0.058(10) -0.007(11) C032 0.043(3) 0.098(4) 0.042(3) -0.011(3) 0.001(2) -0.006(3) C033 0.050(3) 0.060(3) 0.055(3) 0.000(2) -0.006(2) 0.005(2) C4 0.116(5) 0.085(4) 0.079(4) 0.012(3) -0.048(4) -0.042(4) C034 0.068(3) 0.065(3) 0.056(3) -0.006(3) 0.017(3) 0.002(3) C035 0.048(3) 0.082(4) 0.049(3) -0.003(3) 0.000(2) -0.001(3) C6 0.119(4) 0.100(4) 0.093(4) 0.001(4) -0.010(4) -0.016(4) C036 0.061(3) 0.070(3) 0.048(3) -0.006(3) -0.002(2) -0.012(3) C7 0.107(5) 0.105(5) 0.084(4) -0.008(4) -0.005(4) -0.012(4) C037 0.040(3) 0.090(4) 0.053(3) -0.001(3) 0.006(2) 0.007(2) C038 0.042(3) 0.065(3) 0.059(3) -0.005(2) 0.005(2) 0.001(2) C9 0.111(6) 0.112(6) 0.099(6) -0.017(5) 0.012(5) -0.001(5) C039 0.077(4) 0.068(4) 0.071(4) 0.012(3) 0.031(3) 0.009(3) C040 0.067(3) 0.102(5) 0.060(3) 0.019(3) 0.014(3) -0.005(3) C40 0.053(6) 0.112(9) 0.150(12) -0.027(8) 0.027(7) -0.030(5) C11 0.088(6) 0.186(10) 0.113(7) -0.048(7) 0.001(5) -0.005(6) C041 0.069(4) 0.081(4) 0.052(3) 0.011(3) -0.021(3) -0.018(3) C042 0.045(3) 0.137(6) 0.053(3) -0.003(4) -0.001(3) -0.011(3) C42 0.082(11) 0.069(10) 0.088(12) -0.004(8) 0.022(8) -0.005(8) C043 0.057(3) 0.098(5) 0.080(4) 0.014(3) 0.008(3) 0.022(3) C33 0.099(9) 0.106(9) 0.092(9) 0.002(7) -0.026(8) -0.006(8) C44 0.195(9) 0.156(8) 0.064(4) 0.000(5) -0.021(5) 0.098(7) C044 0.086(4) 0.061(4) 0.075(4) 0.009(3) 0.005(3) 0.001(3) C45 0.036(12) 0.052(11) 0.063(15) 0.019(12) -0.028(10) -0.010(9) C15 0.049(3) 0.145(6) 0.057(3) 0.004(4) 0.007(3) 0.014(3) C46 0.055(10) 0.055(9) 0.068(11) 0.009(7) 0.015(7) 0.006(8) C046 0.070(4) 0.062(3) 0.075(4) 0.003(3) -0.014(3) -0.010(3) C3 0.071(4) 0.080(4) 0.078(4) 0.019(3) -0.030(3) -0.032(3) C049 0.040(3) 0.122(5) 0.055(3) 0.000(3) 0.005(2) -0.005(3) C050 0.100(5) 0.074(4) 0.088(5) 0.003(4) -0.028(4) -0.014(4) C1 0.047(3) 0.103(5) 0.117(6) 0.034(4) -0.011(3) -0.011(3) C052 0.102(5) 0.140(7) 0.050(3) 0.022(4) 0.018(3) 0.005(5) C053 0.043(3) 0.103(5) 0.161(7) 0.011(5) 0.011(4) -0.011(3) C054 0.090(5) 0.119(6) 0.083(5) 0.033(4) 0.028(4) 0.055(5) C055 0.057(3) 0.076(4) 0.122(6) 0.025(4) -0.025(4) -0.015(3) C056 0.096(5) 0.070(4) 0.093(5) 0.010(4) -0.033(4) -0.024(4) C058 0.096(5) 0.140(7) 0.051(4) 0.018(4) -0.005(3) -0.023(5) C060 0.32(2) 0.099(7) 0.152(10) -0.031(7) 0.107(12) -0.008(9) C062 0.115(7) 0.243(12) 0.119(7) 0.084(8) 0.043(6) 0.117(8) C063 0.075(5) 0.067(5) 0.157(9) 0.003(5) 0.012(6) -0.011(4) C14 0.156(8) 0.091(6) 0.175(9) 0.017(6) -0.036(7) -0.047(6) C066 0.175(12) 0.045(5) 0.110(7) -0.009(5) -0.022(8) 0.004(6) C53 0.126(7) 0.204(10) 0.104(6) -0.039(6) -0.018(5) 0.070(7) C068 0.259(14) 0.146(8) 0.077(5) -0.041(5) 0.082(7) -0.055(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 Ti2 3.2134(12) . ? Ti1 O00V 2.117(4) 2_655 ? Ti1 O00X 1.827(3) . ? Ti1 O24 2.113(3) . ? Ti1 O25 1.868(3) . ? Ti1 O28 2.093(3) . ? Ti1 O29 1.808(4) . ? Ti2 Ti3 3.0809(14) . ? Ti2 O20 1.954(4) . ? Ti2 O22 1.844(4) . ? Ti2 O23 1.786(5) . ? Ti2 O24 1.991(3) . ? Ti2 O25 2.113(3) . ? Ti2 O26 2.175(5) . ? Ti3 Ti4 3.1539(12) . ? Ti3 O31 2.176(5) . ? Ti3 O01C 1.731(4) . ? Ti3 O20 2.037(3) . ? Ti3 O21 2.001(3) . ? Ti3 O25 1.909(3) . ? Ti3 O27 1.920(5) . ? Ti4 O16 2.107(3) . ? Ti4 O17 2.092(3) . ? Ti4 O18 1.842(3) . ? Ti4 O19 1.790(3) . ? Ti4 O20 1.875(3) . ? Ti4 O21 2.126(3) . ? Ti5 Ti6 3.1371(12) . ? Ti5 O00B 2.111(3) . ? Ti5 O11 1.880(3) . ? Ti5 O12 1.791(3) . ? Ti5 O13 1.828(3) . ? Ti5 O14 2.090(3) . ? Ti5 O15 2.112(3) . ? Ti6 Ti7 3.0774(12) . ? Ti6 O30 2.135(4) . ? Ti6 O00B 1.992(3) . ? Ti6 O00Z 1.773(3) . ? Ti6 O3 1.949(4) . ? Ti6 O8 1.910(3) . ? Ti6 O11 2.016(3) . ? Ti7 Ti8 3.2129(12) . ? Ti7 O6 2.001(3) . ? Ti7 O7 2.177(4) . ? Ti7 O8 2.100(3) . ? Ti7 O9 1.777(4) . ? Ti7 O10 1.868(3) . ? Ti7 O11 1.949(3) . ? Ti8 O1 1.803(3) . ? Ti8 O2 1.832(3) . ? Ti8 O4 2.090(3) . ? Ti8 O5 2.103(3) . ? Ti8 O6 2.123(3) . ? Ti8 O8 1.869(3) . ? O00B C01X 1.399(5) . ? O00V Ti1 2.117(4) 2_655 ? O00V C01M 1.248(5) . ? O00X C3 1.349(8) . ? O00Z C01I 1.339(6) . ? O1 C01F 1.363(6) . ? O01C C04D 1.369(7) . ? O2 C01L 1.366(5) . ? O3 C04G 1.317(7) . ? O4 C014 1.268(4) . ? O5 C015 1.250(4) . ? O6 C01D 1.384(5) . ? O7 C04G 1.231(7) . ? O9 C04O 1.437(7) . ? O10 C01B 1.388(5) . ? O12 C028 1.356(6) . ? O13 C01Y 1.362(6) . ? O14 C01H 1.239(6) . ? O15 C016 1.259(6) . ? O16 C016 1.239(6) . ? O17 C01H 1.248(6) . ? O18 C01S 1.375(6) . ? O19 C01Z 1.360(6) . ? O21 C02F 1.399(6) . ? O22 C03B 1.375(6) . ? O23 C05H 1.450(9) . ? O24 C01J 1.392(6) . ? O26 C05K 1.263(8) . ? O27 C05K 1.272(9) . ? O28 C017 1.253(4) . ? O29 C02Q 1.336(6) . ? C19 H19A 0.9798 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C19 C044 1.56(2) . ? C01A C01B 1.387(7) . ? C01A C02L 1.397(7) . ? C01A C02O 1.527(7) . ? C01B C01K 1.409(7) . ? C01D C01G 1.405(7) . ? C01D C025 1.384(7) . ? C01E C01I 1.392(7) . ? C01E C01U 1.416(7) . ? C01E C029 1.497(7) . ? C01F C02E 1.386(7) . ? C01F C018 1.403(7) . ? C01G C02O 1.495(7) . ? C01G C027 1.398(7) . ? C01H C016 1.536(7) . ? C01I C024 1.414(7) . ? C01J C02B 1.396(7) . ? C01J C02N 1.399(8) . ? C01K C03L 1.389(7) . ? C01K C026 1.494(7) . ? C01L C01P 1.374(7) . ? C01L C033 1.417(7) . ? C01M O00V 1.248(5) 2_655 ? C01M C017 1.541(11) . ? C01N H01A 0.9900 . ? C01N H01B 0.9900 . ? C01N C018 1.519(7) . ? C01N C025 1.530(6) . ? C01O C01X 1.404(7) . ? C01O C02P 1.390(7) . ? C01O C03C 1.515(7) . ? C01P C02H 1.524(7) . ? C01P C13 1.472(13) . ? C01P C46 1.30(3) . ? C01Q C01Y 1.398(7) . ? C01Q C02C 1.406(7) . ? C01Q C026 1.519(7) . ? C01R C01X 1.392(7) . ? C01R C029 1.521(7) . ? C01R C038 1.408(7) . ? C01S C02D 1.388(7) . ? C01S C021 1.407(7) . ? C01U H01U 0.9500 . ? C01U C03N 1.373(8) . ? C01V C01Z 1.381(7) . ? C01V C03Q 1.521(7) . ? C01V C034 1.375(8) . ? C01Y C023 1.406(7) . ? C01Z C020 1.400(7) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C26 C044 1.62(3) . ? C02A C02X 1.415(7) . ? C02A C03V 1.500(7) . ? C02A C028 1.399(7) . ? C2A H2AA 0.9800 . ? C2A H2AB 0.9800 . ? C2A H2AC 0.9800 . ? C2A C04P 1.533(18) . ? C02B C03D 1.504(8) . ? C02B C03E 1.403(8) . ? C02C H02C 0.9500 . ? C02C C03P 1.391(8) . ? C02D C03M 1.529(7) . ? C02D C032 1.401(7) . ? C02E C02K 1.394(8) . ? C02E C02Y 1.511(7) . ? C02F C03I 1.402(8) . ? C02F C036 1.414(8) . ? C02G C02X 1.369(7) . ? C02G C03W 1.533(8) . ? C02G C031 1.429(7) . ? C02H H02A 0.9900 . ? C02H H02B 0.9900 . ? C02H C024 1.490(7) . ? C02I C02K 1.406(8) . ? C02I C022 1.402(8) . ? C02I C044 1.530(8) . ? C02J C03C 1.513(7) . ? C02J C028 1.395(7) . ? C02J C031 1.377(7) . ? C02K H02K 0.9500 . ? C02L H02L 0.9500 . ? C02L C035 1.372(7) . ? C02M C02Z 1.393(7) . ? C02M C03Y 1.541(7) . ? C02M C027 1.376(8) . ? C02N C02T 1.514(8) . ? C02N C03S 1.396(8) . ? C02O H02D 0.9900 . ? C02O H02E 0.9900 . ? C02P H02P 0.9500 . ? C02P C02U 1.390(8) . ? C02Q C03F 1.409(8) . ? C02Q C041 1.395(8) . ? C02R H02R 0.9500 . ? C02R C02V 1.397(8) . ? C02R C020 1.395(7) . ? C02S H02F 0.9900 . ? C02S H02G 0.9900 . ? C02S C020 1.523(7) . ? C02S C021 1.503(8) . ? C02T H02H 0.9900 . ? C02T H02I 0.9900 . ? C02T C03F 1.541(7) . ? C02U C04B 1.536(7) . ? C02U C038 1.389(8) . ? C02V C034 1.385(8) . ? C02V C039 1.532(8) . ? C18 C030 1.391(8) . ? C18 C032 1.396(7) . ? C18 C15 1.525(8) . ? C02X H02X 0.9500 . ? C02Y H02J 0.9900 . ? C02Y H02M 0.9900 . ? C02Y C033 1.535(7) . ? C02Z H02Z 0.9500 . ? C02Z C025 1.394(7) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C20 C044 1.49(2) . ? C03B C03G 1.412(8) . ? C03B C037 1.386(8) . ? C03C H03A 0.9900 . ? C03C H03B 0.9900 . ? C03D H03C 0.9900 . ? C03D H03D 0.9900 . ? C03D C037 1.513(7) . ? C03E H03E 0.9500 . ? C03E C03T 1.369(8) . ? C03F C04R 1.372(8) . ? C03G C03M 1.514(8) . ? C03G C03X 1.388(8) . ? C03H H03H 0.9500 . ? C03H C03N 1.399(8) . ? C03H C024 1.396(7) . ? C03I C03Q 1.490(8) . ? C03I C04C 1.404(8) . ? C03J H03F 0.9900 . ? C03J H03G 0.9900 . ? C03J C03O 1.533(7) . ? C03J C036 1.486(8) . ? C03L H03L 0.9500 . ? C03L C035 1.383(8) . ? C03M H03I 0.9900 . ? C03M H03J 0.9900 . ? C03N C04E 1.554(8) . ? C03O C04D 1.369(8) . ? C03O C046 1.380(8) . ? C03P C03U 1.371(8) . ? C03P C040 1.551(8) . ? C03Q H03K 0.9900 . ? C03Q H03M 0.9900 . ? C03R H03R 0.9500 . ? C03R C04F 1.383(10) . ? C03R C036 1.406(8) . ? C03S H03S 0.9500 . ? C03S C03T 1.399(8) . ? C03T C054 1.539(9) . ? C03U H03U 0.9500 . ? C03U C023 1.399(7) . ? C03V H03N 0.9900 . ? C03V H03O 0.9900 . ? C03V C023 1.499(8) . ? C03W C04N 1.529(9) . ? C03W C04S 1.549(8) . ? C03W C04Y 1.536(9) . ? C03X H03X 0.9500 . ? C03X C042 1.374(9) . ? C03Y C04A 1.517(9) . ? C03Y C04U 1.522(9) . ? C03Y C043 1.517(8) . ? C03Z C05N 1.492(10) . ? C03Z C05X 1.575(11) . ? C03Z C28 1.454(10) . ? C03Z C035 1.535(7) . ? C47 C21 1.51(3) . ? C47 C24 1.54(4) . ? C47 C43 1.42(4) . ? C47 C45 1.57(3) . ? C04A H04A 0.9800 . ? C04A H04B 0.9800 . ? C04A H04C 0.9800 . ? C04B C04X 1.515(10) . ? C04B C05F 1.522(10) . ? C04B C053 1.559(9) . ? C04C H04D 0.9500 . ? C04C C04F 1.380(10) . ? C04D C04J 1.388(9) . ? C04E C05G 1.499(10) . ? C04E C05Y 1.592(13) . ? C04E C44 1.471(11) . ? C04F C05M 1.541(10) . ? C04G C05B 1.507(9) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C5 C4 1.514(9) . ? C5 C041 1.526(9) . ? C04J C1 1.508(10) . ? C04J C055 1.394(9) . ? C04M H04E 0.9800 . ? C04M H04F 0.9800 . ? C04M H04G 0.9800 . ? C04M C039 1.505(9) . ? C04N H04H 0.9800 . ? C04N H04I 0.9800 . ? C04N H04J 0.9800 . ? C04O H04O 1.0000 . ? C04O C05D 1.466(10) . ? C04O C05I 1.504(10) . ? C04P C06L 1.545(14) . ? C04P C25 1.535(14) . ? C04P C29 1.525(16) . ? C04P C31 1.578(16) . ? C04P C32 1.505(16) . ? C04P C042 1.547(8) . ? C04Q H04K 0.9800 . ? C04Q H04L 0.9800 . ? C04Q H04M 0.9800 . ? C04Q C039 1.522(9) . ? C04R H04R 0.9500 . ? C04R C050 1.402(9) . ? C04S H04N 0.9800 . ? C04S H04P 0.9800 . ? C04S H04Q 0.9800 . ? C04T C23 1.531(9) . ? C04T C046 1.399(9) . ? C04T C055 1.379(10) . ? C04U H04S 0.9800 . ? C04U H04T 0.9800 . ? C04U H04U 0.9800 . ? C04V H04V 0.9800 . ? C04V H04W 0.9800 . ? C04V H04X 0.9800 . ? C04V C039 1.561(8) . ? C04W H04Y 0.9800 . ? C04W H 0.9800 . ? C04W HA 0.9800 . ? C04W C054 1.505(10) . ? C04X H04Z 0.9800 . ? C04X HB 0.9800 . ? C04X HC 0.9800 . ? C04Y H04 0.9800 . ? C04Y HD 0.9800 . ? C04Y HE 0.9800 . ? C04Z H1 0.9800 . ? C04Z HF 0.9800 . ? C04Z HG 0.9800 . ? C04Z C040 1.515(10) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C05A C05Z 1.526(12) . ? C05A C050 1.532(10) . ? C05A C060 1.556(16) . ? C05A C14 1.526(13) . ? C05B H05A 0.9800 . ? C05B H05B 0.9800 . ? C05B H05C 0.9800 . ? C05C H05D 0.9800 . ? C05C H05E 0.9800 . ? C05C H05F 0.9800 . ? C05C C044 1.578(10) . ? C05D H05G 0.9800 . ? C05D H05H 0.9800 . ? C05D H05I 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C17 C15 1.506(9) . ? C05F H05J 0.9800 . ? C05F H05K 0.9800 . ? C05F H05L 0.9800 . ? C05G H05M 0.9800 . ? C05G H05N 0.9800 . ? C05G H05O 0.9800 . ? C05H H05P 1.0000 . ? C05H C05V 1.561(13) . ? C05H C05W 1.538(13) . ? C05I H05Q 0.9800 . ? C05I H05R 0.9800 . ? C05I H05S 0.9800 . ? C05K C05R 1.572(11) . ? C05M C06A 1.472(14) . ? C05M C06H 1.629(15) . ? C05M C068 1.438(12) . ? C05N H05T 0.9800 . ? C05N H05U 0.9800 . ? C05N H05V 0.9800 . ? C05O H05W 0.9800 . ? C05O H05X 0.9800 . ? C05O H05Y 0.9800 . ? C05O C054 1.499(12) . ? C05R H05Z 0.9800 . ? C05R HH 0.9800 . ? C05R HI 0.9800 . ? C05V H05 0.9800 . ? C05V HJ 0.9800 . ? C05V HK 0.9800 . ? C05W H2 0.9800 . ? C05W HL 0.9800 . ? C05W HM 0.9800 . ? C05X H3 0.9800 . ? C05X HN 0.9800 . ? C05X HO 0.9800 . ? C05Y H4 0.9800 . ? C05Y HP 0.9800 . ? C05Y HQ 0.9800 . ? C05Z H5 0.9800 . ? C05Z HR 0.9800 . ? C05Z HS 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C06A H06A 0.9800 . ? C06A H06B 0.9800 . ? C06A H06C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C16 C15 1.515(12) . ? C06H H06D 0.9800 . ? C06H H06E 0.9800 . ? C06H H06F 0.9800 . ? C06L H06G 0.9800 . ? C06L H06H 0.9800 . ? C06L H06I 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C51 C23 1.704(16) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C22 C34 1.506(15) . ? C34 C30 1.51(2) . ? C34 C27 1.54(2) . ? C34 C40 1.52(2) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C35 H35 0.9500 . ? C35 C27 1.38(2) . ? C35 C033 1.427(11) . ? C27 C13 1.42(2) . ? C13 H13 0.9500 . ? C014 O4 1.268(4) 2_655 ? C014 C015 1.508(9) . ? C015 O5 1.250(4) 2_655 ? C017 O28 1.253(4) 2_655 ? C018 C022 1.382(7) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C48 C23 1.569(9) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C50 C23 1.330(16) . ? C021 C030 1.398(8) . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C52 C23 1.456(15) . ? C8 H8 0.9500 . ? C8 C2 1.338(10) . ? C8 C7 1.365(11) . ? C022 H022 0.9500 . ? C2 C3 1.386(9) . ? C2 C1 1.439(11) . ? C23 C49 1.344(14) . ? C23 C33 1.445(14) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C026 H02N 0.9900 . ? C026 H02O 0.9900 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C027 H027 0.9500 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C12 C10 1.526(15) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C029 H02Q 0.9900 . ? C029 H02S 0.9900 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C10 C7 1.542(11) . ? C10 C9 1.640(13) . ? C10 C11 1.496(13) . ? C030 H030 0.9500 . ? C031 H031 0.9500 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C032 H032 0.9500 . ? C033 C42 1.37(3) . ? C4 C6 1.340(10) . ? C4 C3 1.394(10) . ? C034 H034 0.9500 . ? C6 H6 0.9500 . ? C6 C7 1.419(11) . ? C037 C049 1.390(8) . ? C038 H038 0.9500 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C040 C052 1.521(9) . ? C040 C058 1.535(9) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C041 C056 1.387(9) . ? C042 C049 1.389(8) . ? C42 H42 0.9500 . ? C42 C45 1.44(4) . ? C043 H7 0.9800 . ? C043 HT 0.9800 . ? C043 HU 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C044 C063 1.554(12) . ? C044 C066 1.492(11) . ? C45 C46 1.36(4) . ? C15 C53 1.478(11) . ? C46 H46 0.9500 . ? C046 H046 0.9500 . ? C049 H049 0.9500 . ? C050 C056 1.367(10) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C052 H9 0.9800 . ? C052 HV 0.9800 . ? C052 HW 0.9800 . ? C053 H10 0.9800 . ? C053 HX 0.9800 . ? C053 HY 0.9800 . ? C054 C062 1.544(10) . ? C055 H055 0.9500 . ? C056 H056 0.9500 . ? C058 H11 0.9800 . ? C058 HZ 0.9800 . ? C058 H12 0.9800 . ? C060 H06J 0.9800 . ? C060 H06K 0.9800 . ? C060 H06L 0.9800 . ? C062 H06M 0.9800 . ? C062 H06N 0.9800 . ? C062 H06O 0.9800 . ? C063 H06P 0.9800 . ? C063 H06Q 0.9800 . ? C063 H06R 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C066 H06S 0.9800 . ? C066 H06T 0.9800 . ? C066 H06U 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C068 H06V 0.9800 . ? C068 H06W 0.9800 . ? C068 H06X 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O00V Ti1 Ti2 87.99(9) 2_655 . ? O00X Ti1 Ti2 142.33(12) . . ? O00X Ti1 O00V 87.29(16) . 2_655 ? O00X Ti1 O24 177.58(18) . . ? O00X Ti1 O25 103.65(15) . . ? O00X Ti1 O28 96.35(14) . . ? O24 Ti1 Ti2 37.12(9) . . ? O24 Ti1 O00V 90.31(13) . 2_655 ? O25 Ti1 Ti2 38.83(10) . . ? O25 Ti1 O00V 88.25(15) . 2_655 ? O25 Ti1 O24 75.92(13) . . ? O25 Ti1 O28 154.61(14) . . ? O28 Ti1 Ti2 118.87(9) . . ? O28 Ti1 O00V 77.13(14) . 2_655 ? O28 Ti1 O24 83.43(12) . . ? O29 Ti1 Ti2 100.39(11) . . ? O29 Ti1 O00V 164.90(15) . 2_655 ? O29 Ti1 O00X 93.42(17) . . ? O29 Ti1 O24 88.98(14) . . ? O29 Ti1 O25 106.18(16) . . ? O29 Ti1 O28 87.81(15) . . ? Ti3 Ti2 Ti1 70.64(3) . . ? O20 Ti2 Ti1 109.69(10) . . ? O20 Ti2 Ti3 40.46(9) . . ? O20 Ti2 O24 149.50(13) . . ? O20 Ti2 O25 76.03(13) . . ? O20 Ti2 O26 85.93(17) . . ? O22 Ti2 Ti1 106.39(13) . . ? O22 Ti2 Ti3 117.52(14) . . ? O22 Ti2 O20 96.45(16) . . ? O22 Ti2 O24 95.21(16) . . ? O22 Ti2 O25 111.70(17) . . ? O22 Ti2 O26 168.13(19) . . ? O23 Ti2 Ti1 134.73(16) . . ? O23 Ti2 Ti3 136.14(17) . . ? O23 Ti2 O20 109.06(19) . . ? O23 Ti2 O22 91.5(2) . . ? O23 Ti2 O24 98.68(19) . . ? O23 Ti2 O25 155.8(2) . . ? O23 Ti2 O26 76.7(2) . . ? O24 Ti2 Ti1 39.83(9) . . ? O24 Ti2 Ti3 109.63(10) . . ? O24 Ti2 O25 73.47(13) . . ? O24 Ti2 O26 88.39(17) . . ? O25 Ti2 Ti1 33.68(9) . . ? O25 Ti2 Ti3 37.62(9) . . ? O25 Ti2 O26 80.17(17) . . ? O26 Ti2 Ti1 83.57(13) . . ? O26 Ti2 Ti3 71.46(14) . . ? Ti2 Ti3 Ti4 72.28(3) . . ? O31 Ti3 Ti2 92.07(13) . . ? O31 Ti3 Ti4 83.96(12) . . ? O01C Ti3 Ti2 152.09(16) . . ? O01C Ti3 Ti4 130.65(16) . . ? O01C Ti3 O31 77.2(2) . . ? O01C Ti3 O20 156.2(2) . . ? O01C Ti3 O21 97.49(18) . . ? O01C Ti3 O25 110.33(18) . . ? O01C Ti3 O27 101.2(3) . . ? O20 Ti3 Ti2 38.49(10) . . ? O20 Ti3 Ti4 34.55(10) . . ? O20 Ti3 O31 81.69(15) . . ? O21 Ti3 Ti2 109.82(10) . . ? O21 Ti3 Ti4 41.66(9) . . ? O21 Ti3 O31 99.98(16) . . ? O21 Ti3 O20 75.29(13) . . ? O25 Ti3 Ti2 42.49(9) . . ? O25 Ti3 Ti4 113.38(10) . . ? O25 Ti3 O31 86.10(17) . . ? O25 Ti3 O20 78.83(13) . . ? O25 Ti3 O21 152.18(14) . . ? O25 Ti3 O27 87.89(19) . . ? O27 Ti3 Ti2 86.18(16) . . ? O27 Ti3 Ti4 102.13(15) . . ? O27 Ti3 O31 172.78(19) . . ? O27 Ti3 O20 101.07(19) . . ? O27 Ti3 O21 87.20(17) . . ? O16 Ti4 Ti3 118.24(9) . . ? O16 Ti4 O21 82.49(12) . . ? O17 Ti4 Ti3 82.43(9) . . ? O17 Ti4 O16 77.29(13) . . ? O17 Ti4 O21 87.85(13) . . ? O18 Ti4 Ti3 139.93(11) . . ? O18 Ti4 O16 96.39(14) . . ? O18 Ti4 O17 86.58(14) . . ? O18 Ti4 O20 104.08(15) . . ? O18 Ti4 O21 174.43(15) . . ? O19 Ti4 Ti3 106.24(10) . . ? O19 Ti4 O16 88.31(15) . . ? O19 Ti4 O17 165.51(15) . . ? O19 Ti4 O18 93.52(14) . . ? O19 Ti4 O20 103.58(15) . . ? O19 Ti4 O21 91.90(14) . . ? O20 Ti4 Ti3 38.05(10) . . ? O20 Ti4 O16 155.47(14) . . ? O20 Ti4 O17 90.41(14) . . ? O20 Ti4 O21 75.83(14) . . ? O21 Ti4 Ti3 38.72(9) . . ? O00B Ti5 Ti6 38.76(8) . . ? O00B Ti5 O15 82.98(12) . . ? O11 Ti5 Ti6 37.88(9) . . ? O11 Ti5 O00B 75.68(12) . . ? O11 Ti5 O14 91.70(13) . . ? O11 Ti5 O15 156.48(13) . . ? O12 Ti5 Ti6 106.60(11) . . ? O12 Ti5 O00B 92.80(14) . . ? O12 Ti5 O11 103.07(15) . . ? O12 Ti5 O13 93.47(15) . . ? O12 Ti5 O14 164.65(15) . . ? O12 Ti5 O15 87.55(14) . . ? O13 Ti5 Ti6 139.21(11) . . ? O13 Ti5 O00B 173.66(14) . . ? O13 Ti5 O11 103.75(14) . . ? O13 Ti5 O14 86.94(13) . . ? O13 Ti5 O15 96.37(14) . . ? O14 Ti5 Ti6 82.50(9) . . ? O14 Ti5 O00B 86.77(12) . . ? O14 Ti5 O15 77.16(13) . . ? O15 Ti5 Ti6 119.12(9) . . ? Ti7 Ti6 Ti5 72.38(3) . . ? O30 Ti6 Ti5 84.90(11) . . ? O30 Ti6 Ti7 94.24(10) . . ? O00B Ti6 Ti5 41.56(8) . . ? O00B Ti6 Ti7 109.56(9) . . ? O00B Ti6 O30 100.01(14) . . ? O00B Ti6 O11 75.54(12) . . ? O00Z Ti6 Ti5 132.19(12) . . ? O00Z Ti6 Ti7 153.33(13) . . ? O00Z Ti6 O30 80.11(17) . . ? O00Z Ti6 O00B 97.11(15) . . ? O00Z Ti6 O3 96.95(18) . . ? O00Z Ti6 O8 111.32(15) . . ? O00Z Ti6 O11 160.33(17) . . ? O3 Ti6 Ti5 101.33(12) . . ? O3 Ti6 Ti7 85.78(12) . . ? O3 Ti6 O30 173.44(16) . . ? O3 Ti6 O00B 86.14(15) . . ? O3 Ti6 O11 100.66(15) . . ? O8 Ti6 Ti5 113.69(9) . . ? O8 Ti6 Ti7 42.20(9) . . ? O8 Ti6 O30 89.57(14) . . ? O8 Ti6 O00B 151.21(13) . . ? O8 Ti6 O3 86.03(15) . . ? O8 Ti6 O11 78.77(12) . . ? O11 Ti6 Ti5 34.93(9) . . ? O11 Ti6 Ti7 38.32(9) . . ? O11 Ti6 O30 83.23(14) . . ? Ti6 Ti7 Ti8 70.59(3) . . ? O6 Ti7 Ti6 110.34(9) . . ? O6 Ti7 Ti8 40.21(8) . . ? O6 Ti7 O7 88.65(14) . . ? O6 Ti7 O8 73.80(12) . . ? O7 Ti7 Ti6 71.61(11) . . ? O7 Ti7 Ti8 81.80(11) . . ? O8 Ti7 Ti6 37.66(8) . . ? O8 Ti7 Ti8 33.59(8) . . ? O8 Ti7 O7 79.14(14) . . ? O9 Ti7 Ti6 138.31(13) . . ? O9 Ti7 Ti8 135.21(14) . . ? O9 Ti7 O6 98.69(16) . . ? O9 Ti7 O7 80.11(17) . . ? O9 Ti7 O8 158.06(16) . . ? O9 Ti7 O10 93.14(17) . . ? O9 Ti7 O11 109.53(16) . . ? O10 Ti7 Ti6 112.54(11) . . ? O10 Ti7 Ti8 105.20(11) . . ? O10 Ti7 O6 95.29(14) . . ? O10 Ti7 O7 172.65(15) . . ? O10 Ti7 O8 107.90(14) . . ? O10 Ti7 O11 94.00(14) . . ? O11 Ti7 Ti6 39.89(9) . . ? O11 Ti7 Ti8 109.49(9) . . ? O11 Ti7 O6 149.70(13) . . ? O11 Ti7 O7 85.61(14) . . ? O11 Ti7 O8 75.90(12) . . ? O1 Ti8 Ti7 98.84(10) . . ? O1 Ti8 O2 93.82(14) . . ? O1 Ti8 O4 88.86(13) . . ? O1 Ti8 O5 166.23(13) . . ? O1 Ti8 O6 88.17(13) . . ? O1 Ti8 O8 106.35(14) . . ? O2 Ti8 Ti7 141.90(11) . . ? O2 Ti8 O4 95.42(13) . . ? O2 Ti8 O5 88.13(12) . . ? O2 Ti8 O6 178.01(14) . . ? O2 Ti8 O8 103.48(14) . . ? O4 Ti8 Ti7 120.48(9) . . ? O4 Ti8 O5 77.38(12) . . ? O4 Ti8 O6 84.60(12) . . ? O5 Ti8 Ti7 87.83(8) . . ? O5 Ti8 O6 89.93(11) . . ? O6 Ti8 Ti7 37.48(8) . . ? O8 Ti8 Ti7 38.44(9) . . ? O8 Ti8 O4 154.63(13) . . ? O8 Ti8 O5 86.38(13) . . ? O8 Ti8 O6 75.92(12) . . ? Ti6 O00B Ti5 99.67(12) . . ? C01X O00B Ti5 131.4(3) . . ? C01X O00B Ti6 128.8(3) . . ? C01M O00V Ti1 115.3(4) . 2_655 ? C3 O00X Ti1 135.9(4) . . ? C01I O00Z Ti6 157.6(4) . . ? C01F O1 Ti8 138.0(3) . . ? C04D O01C Ti3 161.2(5) . . ? C01L O2 Ti8 133.8(3) . . ? C04G O3 Ti6 123.0(3) . . ? C014 O4 Ti8 114.8(3) . . ? C015 O5 Ti8 115.2(3) . . ? Ti7 O6 Ti8 102.31(13) . . ? C01D O6 Ti7 126.7(3) . . ? C01D O6 Ti8 130.9(3) . . ? C04G O7 Ti7 132.0(4) . . ? Ti6 O8 Ti7 100.14(13) . . ? Ti8 O8 Ti6 148.42(17) . . ? Ti8 O8 Ti7 107.97(14) . . ? C04O O9 Ti7 153.1(4) . . ? C01B O10 Ti7 132.3(3) . . ? Ti5 O11 Ti6 107.19(14) . . ? Ti5 O11 Ti7 146.77(17) . . ? Ti7 O11 Ti6 101.79(14) . . ? C028 O12 Ti5 137.7(3) . . ? C01Y O13 Ti5 133.8(3) . . ? C01H O14 Ti5 116.0(3) . . ? C016 O15 Ti5 115.2(3) . . ? C016 O16 Ti4 115.2(3) . . ? C01H O17 Ti4 115.5(3) . . ? C01S O18 Ti4 131.8(3) . . ? C01Z O19 Ti4 139.3(3) . . ? Ti2 O20 Ti3 101.06(14) . . ? Ti4 O20 Ti2 147.71(18) . . ? Ti4 O20 Ti3 107.40(17) . . ? Ti3 O21 Ti4 99.62(15) . . ? C02F O21 Ti3 128.6(3) . . ? C02F O21 Ti4 131.5(3) . . ? C03B O22 Ti2 137.4(4) . . ? C05H O23 Ti2 152.8(5) . . ? Ti2 O24 Ti1 103.06(15) . . ? C01J O24 Ti1 130.2(3) . . ? C01J O24 Ti2 126.6(3) . . ? Ti1 O25 Ti2 107.49(16) . . ? Ti1 O25 Ti3 149.08(19) . . ? Ti3 O25 Ti2 99.89(14) . . ? C05K O26 Ti2 129.8(5) . . ? C05K O27 Ti3 122.9(5) . . ? C017 O28 Ti1 116.2(4) . . ? C02Q O29 Ti1 139.1(3) . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C044 C19 H19A 109.4 . . ? C044 C19 H19B 109.9 . . ? C044 C19 H19C 109.2 . . ? C01B C01A C02L 118.6(5) . . ? C01B C01A C02O 121.0(4) . . ? C02L C01A C02O 120.4(4) . . ? O10 C01B C01A 119.2(4) . . ? O10 C01B C01K 119.9(4) . . ? C01A C01B C01K 120.7(4) . . ? O6 C01D C01G 118.1(4) . . ? C025 C01D O6 120.5(4) . . ? C025 C01D C01G 121.4(4) . . ? C01I C01E C01U 117.4(4) . . ? C01I C01E C029 121.3(4) . . ? C01U C01E C029 121.2(4) . . ? O1 C01F C02E 118.6(4) . . ? O1 C01F C018 119.0(4) . . ? C02E C01F C018 122.3(5) . . ? C01D C01G C02O 121.8(4) . . ? C027 C01G C01D 117.7(5) . . ? C027 C01G C02O 120.5(4) . . ? O14 C01H O17 127.9(5) . . ? O14 C01H C016 116.3(4) . . ? O17 C01H C016 115.8(4) . . ? O00Z C01I C01E 120.2(4) . . ? O00Z C01I C024 117.5(4) . . ? C01E C01I C024 122.4(4) . . ? O24 C01J C02N 120.1(4) . . ? C02B C01J O24 117.4(5) . . ? C02B C01J C02N 122.4(5) . . ? C01B C01K C026 121.3(4) . . ? C03L C01K C01B 117.4(5) . . ? C03L C01K C026 121.2(5) . . ? O2 C01L C01P 118.7(4) . . ? O2 C01L C033 120.0(4) . . ? C01P C01L C033 121.2(4) . . ? O00V C01M O00V 128.2(7) . 2_655 ? O00V C01M C017 115.9(4) . . ? O00V C01M C017 115.9(4) 2_655 . ? H01A C01N H01B 107.8 . . ? C018 C01N H01A 109.0 . . ? C018 C01N H01B 109.0 . . ? C018 C01N C025 112.9(4) . . ? C025 C01N H01A 109.0 . . ? C025 C01N H01B 109.0 . . ? C01X C01O C03C 124.9(4) . . ? C02P C01O C01X 116.6(5) . . ? C02P C01O C03C 118.5(5) . . ? C01L C01P C02H 120.2(4) . . ? C01L C01P C13 117.8(7) . . ? C13 C01P C02H 122.0(7) . . ? C46 C01P C01L 119.6(14) . . ? C46 C01P C02H 116.0(14) . . ? C01Y C01Q C02C 116.9(5) . . ? C01Y C01Q C026 119.4(4) . . ? C02C C01Q C026 123.5(4) . . ? C01X C01R C029 123.6(4) . . ? C01X C01R C038 118.7(5) . . ? C038 C01R C029 117.6(4) . . ? O18 C01S C02D 116.9(4) . . ? O18 C01S C021 120.8(5) . . ? C02D C01S C021 122.2(4) . . ? C01E C01U H01U 118.9 . . ? C03N C01U C01E 122.2(5) . . ? C03N C01U H01U 118.9 . . ? C01Z C01V C03Q 118.3(5) . . ? C034 C01V C01Z 117.6(5) . . ? C034 C01V C03Q 123.9(5) . . ? O00B C01X C01O 120.6(4) . . ? C01R C01X O00B 117.5(4) . . ? C01R C01X C01O 121.9(4) . . ? O13 C01Y C01Q 116.7(4) . . ? O13 C01Y C023 120.5(4) . . ? C01Q C01Y C023 122.6(4) . . ? O19 C01Z C01V 118.4(4) . . ? O19 C01Z C020 118.6(4) . . ? C01V C01Z C020 122.9(5) . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C044 C26 H26A 109.5 . . ? C044 C26 H26B 109.5 . . ? C044 C26 H26C 109.5 . . ? C02X C02A C03V 121.1(5) . . ? C028 C02A C02X 115.6(5) . . ? C028 C02A C03V 122.2(5) . . ? H2AA C2A H2AB 109.5 . . ? H2AA C2A H2AC 109.5 . . ? H2AB C2A H2AC 109.5 . . ? C04P C2A H2AA 109.5 . . ? C04P C2A H2AB 109.5 . . ? C04P C2A H2AC 109.5 . . ? C01J C02B C03D 122.6(5) . . ? C01J C02B C03E 118.0(5) . . ? C03E C02B C03D 119.3(5) . . ? C01Q C02C H02C 118.9 . . ? C03P C02C C01Q 122.3(5) . . ? C03P C02C H02C 118.9 . . ? C01S C02D C03M 119.6(4) . . ? C01S C02D C032 117.7(5) . . ? C032 C02D C03M 122.5(5) . . ? C01F C02E C02K 117.6(5) . . ? C01F C02E C02Y 121.6(4) . . ? C02K C02E C02Y 120.1(5) . . ? O21 C02F C036 117.8(5) . . ? C03I C02F O21 121.3(5) . . ? C03I C02F C036 120.9(5) . . ? C02X C02G C03W 123.9(5) . . ? C02X C02G C031 117.2(5) . . ? C031 C02G C03W 118.8(5) . . ? C01P C02H H02A 108.2 . . ? C01P C02H H02B 108.2 . . ? H02A C02H H02B 107.4 . . ? C024 C02H C01P 116.2(4) . . ? C024 C02H H02A 108.2 . . ? C024 C02H H02B 108.2 . . ? C02K C02I C044 122.8(5) . . ? C022 C02I C02K 116.4(5) . . ? C022 C02I C044 120.7(5) . . ? C028 C02J C03C 119.2(4) . . ? C031 C02J C03C 123.1(5) . . ? C031 C02J C028 117.6(5) . . ? C02E C02K C02I 122.9(5) . . ? C02E C02K H02K 118.6 . . ? C02I C02K H02K 118.6 . . ? C01A C02L H02L 118.7 . . ? C035 C02L C01A 122.6(5) . . ? C035 C02L H02L 118.7 . . ? C02Z C02M C03Y 120.6(5) . . ? C027 C02M C02Z 116.6(4) . . ? C027 C02M C03Y 122.7(5) . . ? C01J C02N C02T 123.7(5) . . ? C03S C02N C01J 116.7(5) . . ? C03S C02N C02T 119.5(5) . . ? C01A C02O H02D 109.2 . . ? C01A C02O H02E 109.2 . . ? C01G C02O C01A 112.1(4) . . ? C01G C02O H02D 109.2 . . ? C01G C02O H02E 109.2 . . ? H02D C02O H02E 107.9 . . ? C01O C02P H02P 117.9 . . ? C01O C02P C02U 124.1(5) . . ? C02U C02P H02P 117.9 . . ? O29 C02Q C03F 118.9(5) . . ? O29 C02Q C041 120.0(5) . . ? C041 C02Q C03F 121.1(5) . . ? C02V C02R H02R 118.6 . . ? C020 C02R H02R 118.6 . . ? C020 C02R C02V 122.8(5) . . ? H02F C02S H02G 106.8 . . ? C020 C02S H02F 107.0 . . ? C020 C02S H02G 107.0 . . ? C021 C02S H02F 107.0 . . ? C021 C02S H02G 107.0 . . ? C021 C02S C020 121.2(5) . . ? C02N C02T H02H 109.1 . . ? C02N C02T H02I 109.1 . . ? C02N C02T C03F 112.4(4) . . ? H02H C02T H02I 107.8 . . ? C03F C02T H02H 109.1 . . ? C03F C02T H02I 109.1 . . ? C02P C02U C04B 120.7(5) . . ? C02P C02U C038 117.4(5) . . ? C038 C02U C04B 121.9(5) . . ? C02R C02V C039 120.0(5) . . ? C034 C02V C02R 116.8(5) . . ? C034 C02V C039 123.2(5) . . ? C030 C18 C15 122.6(5) . . ? C032 C18 C030 117.0(5) . . ? C032 C18 C15 120.4(5) . . ? C02A C02X H02X 118.1 . . ? C02G C02X C02A 123.7(5) . . ? C02G C02X H02X 118.1 . . ? C02E C02Y H02J 106.9 . . ? C02E C02Y H02M 106.9 . . ? C02E C02Y C033 121.6(5) . . ? H02J C02Y H02M 106.7 . . ? C033 C02Y H02J 106.9 . . ? C033 C02Y H02M 106.9 . . ? C02M C02Z H02Z 118.3 . . ? C025 C02Z C02M 123.4(5) . . ? C025 C02Z H02Z 118.3 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C044 C20 H20A 109.5 . . ? C044 C20 H20B 109.5 . . ? C044 C20 H20C 109.5 . . ? O22 C03B C03G 120.6(5) . . ? O22 C03B C037 119.3(5) . . ? C037 C03B C03G 120.0(5) . . ? C01O C03C H03A 108.7 . . ? C01O C03C H03B 108.7 . . ? C02J C03C C01O 114.3(4) . . ? C02J C03C H03A 108.7 . . ? C02J C03C H03B 108.7 . . ? H03A C03C H03B 107.6 . . ? C02B C03D H03C 108.8 . . ? C02B C03D H03D 108.8 . . ? C02B C03D C037 113.8(4) . . ? H03C C03D H03D 107.7 . . ? C037 C03D H03C 108.8 . . ? C037 C03D H03D 108.8 . . ? C02B C03E H03E 119.2 . . ? C03T C03E C02B 121.6(5) . . ? C03T C03E H03E 119.2 . . ? C02Q C03F C02T 118.2(5) . . ? C04R C03F C02Q 117.9(5) . . ? C04R C03F C02T 123.4(5) . . ? C03B C03G C03M 120.7(5) . . ? C03X C03G C03B 117.5(5) . . ? C03X C03G C03M 121.6(5) . . ? C03N C03H H03H 118.6 . . ? C024 C03H H03H 118.6 . . ? C024 C03H C03N 122.9(5) . . ? C02F C03I C03Q 124.3(5) . . ? C02F C03I C04C 117.1(6) . . ? C04C C03I C03Q 118.6(6) . . ? H03F C03J H03G 107.5 . . ? C03O C03J H03F 108.4 . . ? C03O C03J H03G 108.4 . . ? C036 C03J H03F 108.4 . . ? C036 C03J H03G 108.4 . . ? C036 C03J C03O 115.4(5) . . ? C01K C03L H03L 118.3 . . ? C035 C03L C01K 123.4(5) . . ? C035 C03L H03L 118.3 . . ? C02D C03M H03I 108.1 . . ? C02D C03M H03J 108.1 . . ? C03G C03M C02D 116.9(5) . . ? C03G C03M H03I 108.1 . . ? C03G C03M H03J 108.1 . . ? H03I C03M H03J 107.3 . . ? C01U C03N C03H 118.1(5) . . ? C01U C03N C04E 122.5(5) . . ? C03H C03N C04E 119.2(5) . . ? C04D C03O C03J 121.2(5) . . ? C04D C03O C046 118.5(5) . . ? C046 C03O C03J 120.3(5) . . ? C02C C03P C040 118.6(5) . . ? C03U C03P C02C 118.2(5) . . ? C03U C03P C040 123.2(5) . . ? C01V C03Q H03K 108.7 . . ? C01V C03Q H03M 108.7 . . ? C03I C03Q C01V 114.3(5) . . ? C03I C03Q H03K 108.7 . . ? C03I C03Q H03M 108.7 . . ? H03K C03Q H03M 107.6 . . ? C04F C03R H03R 118.9 . . ? C04F C03R C036 122.3(6) . . ? C036 C03R H03R 118.9 . . ? C02N C03S H03S 118.7 . . ? C02N C03S C03T 122.5(6) . . ? C03T C03S H03S 118.7 . . ? C03E C03T C03S 118.6(5) . . ? C03E C03T C054 122.1(6) . . ? C03S C03T C054 119.2(6) . . ? C03P C03U H03U 118.4 . . ? C03P C03U C023 123.3(5) . . ? C023 C03U H03U 118.4 . . ? C02A C03V H03N 106.6 . . ? C02A C03V H03O 106.6 . . ? H03N C03V H03O 106.6 . . ? C023 C03V C02A 122.7(5) . . ? C023 C03V H03N 106.6 . . ? C023 C03V H03O 106.6 . . ? C02G C03W C04S 111.1(5) . . ? C02G C03W C04Y 109.5(5) . . ? C04N C03W C02G 109.3(5) . . ? C04N C03W C04S 108.9(5) . . ? C04N C03W C04Y 109.4(5) . . ? C04Y C03W C04S 108.6(5) . . ? C03G C03X H03X 118.0 . . ? C042 C03X C03G 123.9(5) . . ? C042 C03X H03X 118.0 . . ? C04A C03Y C02M 108.1(5) . . ? C04A C03Y C04U 110.1(6) . . ? C04U C03Y C02M 108.8(5) . . ? C043 C03Y C02M 112.3(5) . . ? C043 C03Y C04A 108.6(5) . . ? C043 C03Y C04U 108.8(5) . . ? C05N C03Z C05X 99.8(7) . . ? C05N C03Z C035 114.1(6) . . ? C28 C03Z C05N 113.9(7) . . ? C28 C03Z C05X 108.4(8) . . ? C28 C03Z C035 112.0(6) . . ? C035 C03Z C05X 107.6(6) . . ? C21 C47 C24 99(2) . . ? C21 C47 C45 110.6(19) . . ? C24 C47 C45 107(2) . . ? C43 C47 C21 119(2) . . ? C43 C47 C24 107(3) . . ? C43 C47 C45 113(2) . . ? C03Y C04A H04A 109.5 . . ? C03Y C04A H04B 109.5 . . ? C03Y C04A H04C 109.5 . . ? H04A C04A H04B 109.5 . . ? H04A C04A H04C 109.5 . . ? H04B C04A H04C 109.5 . . ? C02U C04B C053 107.2(5) . . ? C04X C04B C02U 113.1(5) . . ? C04X C04B C05F 109.3(6) . . ? C04X C04B C053 108.1(6) . . ? C05F C04B C02U 109.1(5) . . ? C05F C04B C053 110.0(6) . . ? C03I C04C H04D 118.0 . . ? C04F C04C C03I 124.0(6) . . ? C04F C04C H04D 118.0 . . ? O01C C04D C03O 120.6(5) . . ? O01C C04D C04J 116.7(6) . . ? C03O C04D C04J 122.7(5) . . ? C03N C04E C05Y 108.0(6) . . ? C05G C04E C03N 109.6(6) . . ? C05G C04E C05Y 105.2(7) . . ? C44 C04E C03N 111.7(6) . . ? C44 C04E C05G 113.9(7) . . ? C44 C04E C05Y 108.2(8) . . ? C03R C04F C05M 120.4(7) . . ? C04C C04F C03R 117.4(6) . . ? C04C C04F C05M 122.2(8) . . ? O3 C04G C05B 113.7(5) . . ? O7 C04G O3 125.5(5) . . ? O7 C04G C05B 120.8(6) . . ? H5A C5 H5B 106.7 . . ? C4 C5 H5A 106.9 . . ? C4 C5 H5B 106.9 . . ? C4 C5 C041 121.9(7) . . ? C041 C5 H5A 106.9 . . ? C041 C5 H5B 106.9 . . ? C04D C04J C1 121.5(5) . . ? C04D C04J C055 116.1(6) . . ? C055 C04J C1 122.2(6) . . ? H04E C04M H04F 109.5 . . ? H04E C04M H04G 109.5 . . ? H04F C04M H04G 109.5 . . ? C039 C04M H04E 109.5 . . ? C039 C04M H04F 109.5 . . ? C039 C04M H04G 109.5 . . ? C03W C04N H04H 109.5 . . ? C03W C04N H04I 109.5 . . ? C03W C04N H04J 109.5 . . ? H04H C04N H04I 109.5 . . ? H04H C04N H04J 109.5 . . ? H04I C04N H04J 109.5 . . ? O9 C04O H04O 107.5 . . ? O9 C04O C05D 110.2(6) . . ? O9 C04O C05I 107.8(6) . . ? C05D C04O H04O 107.5 . . ? C05D C04O C05I 116.1(6) . . ? C05I C04O H04O 107.5 . . ? C2A C04P C31 112.1(13) . . ? C2A C04P C042 111.3(11) . . ? C25 C04P C06L 107.7(11) . . ? C25 C04P C042 107.6(8) . . ? C29 C04P C2A 107.1(14) . . ? C29 C04P C31 103.3(12) . . ? C29 C04P C042 110.0(7) . . ? C32 C04P C06L 106.2(11) . . ? C32 C04P C25 115.6(11) . . ? C32 C04P C042 107.5(9) . . ? C042 C04P C06L 112.4(7) . . ? C042 C04P C31 112.5(8) . . ? H04K C04Q H04L 109.5 . . ? H04K C04Q H04M 109.5 . . ? H04L C04Q H04M 109.5 . . ? C039 C04Q H04K 109.5 . . ? C039 C04Q H04L 109.5 . . ? C039 C04Q H04M 109.5 . . ? C03F C04R H04R 118.9 . . ? C03F C04R C050 122.2(6) . . ? C050 C04R H04R 118.9 . . ? C03W C04S H04N 109.5 . . ? C03W C04S H04P 109.5 . . ? C03W C04S H04Q 109.5 . . ? H04N C04S H04P 109.5 . . ? H04N C04S H04Q 109.5 . . ? H04P C04S H04Q 109.5 . . ? C046 C04T C23 120.2(6) . . ? C055 C04T C23 123.2(6) . . ? C055 C04T C046 116.6(5) . . ? C03Y C04U H04S 109.5 . . ? C03Y C04U H04T 109.5 . . ? C03Y C04U H04U 109.5 . . ? H04S C04U H04T 109.5 . . ? H04S C04U H04U 109.5 . . ? H04T C04U H04U 109.5 . . ? H04V C04V H04W 109.5 . . ? H04V C04V H04X 109.5 . . ? H04W C04V H04X 109.5 . . ? C039 C04V H04V 109.5 . . ? C039 C04V H04W 109.5 . . ? C039 C04V H04X 109.5 . . ? H04Y C04W H 109.5 . . ? H04Y C04W HA 109.5 . . ? H C04W HA 109.5 . . ? C054 C04W H04Y 109.5 . . ? C054 C04W H 109.5 . . ? C054 C04W HA 109.5 . . ? C04B C04X H04Z 109.5 . . ? C04B C04X HB 109.5 . . ? C04B C04X HC 109.5 . . ? H04Z C04X HB 109.5 . . ? H04Z C04X HC 109.5 . . ? HB C04X HC 109.5 . . ? C03W C04Y H04 109.5 . . ? C03W C04Y HD 109.5 . . ? C03W C04Y HE 109.5 . . ? H04 C04Y HD 109.5 . . ? H04 C04Y HE 109.5 . . ? HD C04Y HE 109.5 . . ? H1 C04Z HF 109.5 . . ? H1 C04Z HG 109.5 . . ? HF C04Z HG 109.5 . . ? C040 C04Z H1 109.5 . . ? C040 C04Z HF 109.5 . . ? C040 C04Z HG 109.5 . . ? C47 C21 H21A 109.5 . . ? C47 C21 H21B 109.5 . . ? C47 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C05Z C05A C050 111.4(8) . . ? C05Z C05A C060 108.5(9) . . ? C05Z C05A C14 106.2(9) . . ? C050 C05A C060 105.6(9) . . ? C14 C05A C050 112.6(8) . . ? C14 C05A C060 112.4(10) . . ? C04G C05B H05A 109.5 . . ? C04G C05B H05B 109.5 . . ? C04G C05B H05C 109.5 . . ? H05A C05B H05B 109.5 . . ? H05A C05B H05C 109.5 . . ? H05B C05B H05C 109.5 . . ? H05D C05C H05E 109.5 . . ? H05D C05C H05F 109.5 . . ? H05E C05C H05F 109.5 . . ? C044 C05C H05D 109.5 . . ? C044 C05C H05E 109.5 . . ? C044 C05C H05F 109.5 . . ? C04O C05D H05G 109.5 . . ? C04O C05D H05H 109.5 . . ? C04O C05D H05I 109.5 . . ? H05G C05D H05H 109.5 . . ? H05G C05D H05I 109.5 . . ? H05H C05D H05I 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? C04B C05F H05J 109.5 . . ? C04B C05F H05K 109.5 . . ? C04B C05F H05L 109.5 . . ? H05J C05F H05K 109.5 . . ? H05J C05F H05L 109.5 . . ? H05K C05F H05L 109.5 . . ? C04E C05G H05M 109.5 . . ? C04E C05G H05N 109.5 . . ? C04E C05G H05O 109.5 . . ? H05M C05G H05N 109.5 . . ? H05M C05G H05O 109.5 . . ? H05N C05G H05O 109.5 . . ? O23 C05H H05P 107.2 . . ? O23 C05H C05V 106.0(7) . . ? O23 C05H C05W 110.2(7) . . ? C05V C05H H05P 107.2 . . ? C05W C05H H05P 107.2 . . ? C05W C05H C05V 118.7(7) . . ? C04O C05I H05Q 109.5 . . ? C04O C05I H05R 109.5 . . ? C04O C05I H05S 109.5 . . ? H05Q C05I H05R 109.5 . . ? H05Q C05I H05S 109.5 . . ? H05R C05I H05S 109.5 . . ? O26 C05K O27 128.0(8) . . ? O26 C05K C05R 116.0(7) . . ? O27 C05K C05R 115.6(7) . . ? C04F C05M C06H 105.6(8) . . ? C06A C05M C04F 115.2(8) . . ? C06A C05M C06H 103.6(11) . . ? C068 C05M C04F 112.1(8) . . ? C068 C05M C06A 113.9(9) . . ? C068 C05M C06H 105.2(10) . . ? C03Z C05N H05T 109.5 . . ? C03Z C05N H05U 109.5 . . ? C03Z C05N H05V 109.5 . . ? H05T C05N H05U 109.5 . . ? H05T C05N H05V 109.5 . . ? H05U C05N H05V 109.5 . . ? H05W C05O H05X 109.5 . . ? H05W C05O H05Y 109.5 . . ? H05X C05O H05Y 109.5 . . ? C054 C05O H05W 109.5 . . ? C054 C05O H05X 109.5 . . ? C054 C05O H05Y 109.5 . . ? C05K C05R H05Z 109.5 . . ? C05K C05R HH 109.5 . . ? C05K C05R HI 109.5 . . ? H05Z C05R HH 109.5 . . ? H05Z C05R HI 109.5 . . ? HH C05R HI 109.5 . . ? C05H C05V H05 109.5 . . ? C05H C05V HJ 109.5 . . ? C05H C05V HK 109.5 . . ? H05 C05V HJ 109.5 . . ? H05 C05V HK 109.5 . . ? HJ C05V HK 109.5 . . ? C05H C05W H2 109.5 . . ? C05H C05W HL 109.5 . . ? C05H C05W HM 109.5 . . ? H2 C05W HL 109.5 . . ? H2 C05W HM 109.5 . . ? HL C05W HM 109.5 . . ? C03Z C05X H3 109.5 . . ? C03Z C05X HN 109.5 . . ? C03Z C05X HO 109.5 . . ? H3 C05X HN 109.5 . . ? H3 C05X HO 109.5 . . ? HN C05X HO 109.5 . . ? C04E C05Y H4 109.5 . . ? C04E C05Y HP 109.5 . . ? C04E C05Y HQ 109.5 . . ? H4 C05Y HP 109.5 . . ? H4 C05Y HQ 109.5 . . ? HP C05Y HQ 109.5 . . ? C05A C05Z H5 109.5 . . ? C05A C05Z HR 109.5 . . ? C05A C05Z HS 109.5 . . ? H5 C05Z HR 109.5 . . ? H5 C05Z HS 109.5 . . ? HR C05Z HS 109.5 . . ? C47 C24 H24A 109.5 . . ? C47 C24 H24B 109.5 . . ? C47 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C05M C06A H06A 109.5 . . ? C05M C06A H06B 109.5 . . ? C05M C06A H06C 109.5 . . ? H06A C06A H06B 109.5 . . ? H06A C06A H06C 109.5 . . ? H06B C06A H06C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? C05M C06H H06D 109.5 . . ? C05M C06H H06E 109.5 . . ? C05M C06H H06F 109.5 . . ? H06D C06H H06E 109.5 . . ? H06D C06H H06F 109.5 . . ? H06E C06H H06F 109.5 . . ? C04P C06L H06G 109.5 . . ? C04P C06L H06H 109.5 . . ? C04P C06L H06I 109.5 . . ? H06G C06L H06H 109.5 . . ? H06G C06L H06I 109.5 . . ? H06H C06L H06I 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C23 C51 H51A 109.5 . . ? C23 C51 H51B 109.5 . . ? C23 C51 H51C 109.5 . . ? C47 C43 H43A 109.5 . . ? C47 C43 H43B 109.5 . . ? C47 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C34 C22 H22A 109.5 . . ? C34 C22 H22B 109.5 . . ? C34 C22 H22C 109.5 . . ? C22 C34 C27 113.0(12) . . ? C22 C34 C40 110.3(12) . . ? C30 C34 C22 111.3(11) . . ? C30 C34 C27 108.7(12) . . ? C30 C34 C40 105.3(13) . . ? C40 C34 C27 108.0(11) . . ? C34 C30 H30A 109.5 . . ? C34 C30 H30B 109.5 . . ? C34 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C27 C35 H35 117.7 . . ? C27 C35 C033 124.5(11) . . ? C033 C35 H35 117.7 . . ? C35 C27 C34 122.6(14) . . ? C35 C27 C13 116.2(13) . . ? C13 C27 C34 120.6(14) . . ? C01P C13 H13 119.3 . . ? C27 C13 C01P 121.4(12) . . ? C27 C13 H13 119.3 . . ? O4 C014 O4 127.3(6) . 2_655 ? O4 C014 C015 116.4(3) . . ? O4 C014 C015 116.3(3) 2_655 . ? O5 C015 O5 127.7(6) . 2_655 ? O5 C015 C014 116.1(3) . . ? O5 C015 C014 116.1(3) 2_655 . ? O15 C016 C01H 115.2(4) . . ? O16 C016 O15 128.9(4) . . ? O16 C016 C01H 116.0(4) . . ? O28 C017 O28 129.1(7) 2_655 . ? O28 C017 C01M 115.4(3) . . ? O28 C017 C01M 115.4(3) 2_655 . ? C01F C018 C01N 120.3(4) . . ? C022 C018 C01F 117.7(5) . . ? C022 C018 C01N 121.8(5) . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C23 C48 H48A 109.5 . . ? C23 C48 H48B 109.5 . . ? C23 C48 H48C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C23 C50 H50A 109.5 . . ? C23 C50 H50B 109.5 . . ? C23 C50 H50C 109.5 . . ? C01Z C020 C02S 120.9(5) . . ? C02R C020 C01Z 116.4(5) . . ? C02R C020 C02S 121.9(5) . . ? C01S C021 C02S 121.3(5) . . ? C030 C021 C01S 117.0(5) . . ? C030 C021 C02S 121.4(5) . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C23 C52 H52A 109.5 . . ? C23 C52 H52B 109.5 . . ? C23 C52 H52C 109.5 . . ? C2 C8 H8 118.3 . . ? C7 C8 H8 118.3 . . ? C7 C8 C2 123.4(8) . . ? C02I C022 H022 118.5 . . ? C018 C022 C02I 123.0(5) . . ? C018 C022 H022 118.5 . . ? C01Y C023 C03V 122.1(5) . . ? C03U C023 C01Y 116.7(5) . . ? C03U C023 C03V 120.5(5) . . ? C8 C2 C3 117.7(7) . . ? C8 C2 C1 118.1(7) . . ? C3 C2 C1 123.3(7) . . ? C04T C23 C51 98.2(8) . . ? C04T C23 C48 107.0(10) . . ? C50 C23 C04T 119.0(12) . . ? C50 C23 C48 101.3(15) . . ? C50 C23 C52 112.5(17) . . ? C52 C23 C04T 115.6(14) . . ? C52 C23 C48 97.7(17) . . ? C49 C23 C04T 117.0(8) . . ? C49 C23 C51 93.1(13) . . ? C49 C23 C33 127.3(15) . . ? C33 C23 C04T 110.8(12) . . ? C33 C23 C51 101.1(13) . . ? C01I C024 C02H 120.2(4) . . ? C03H C024 C01I 116.6(5) . . ? C03H C024 C02H 122.9(5) . . ? C01D C025 C01N 123.2(4) . . ? C01D C025 C02Z 117.7(4) . . ? C02Z C025 C01N 119.1(5) . . ? C04P C25 H25A 109.5 . . ? C04P C25 H25B 109.5 . . ? C04P C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C01K C026 C01Q 117.9(4) . . ? C01K C026 H02N 107.8 . . ? C01K C026 H02O 107.8 . . ? C01Q C026 H02N 107.8 . . ? C01Q C026 H02O 107.8 . . ? H02N C026 H02O 107.2 . . ? C23 C49 H49A 109.5 . . ? C23 C49 H49B 109.5 . . ? C23 C49 H49C 109.5 . . ? H49A C49 H49B 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C01G C027 H027 118.5 . . ? C02M C027 C01G 123.1(5) . . ? C02M C027 H027 118.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? O12 C028 C02A 119.0(4) . . ? O12 C028 C02J 117.3(4) . . ? C02J C028 C02A 123.7(5) . . ? C03Z C28 H28A 109.5 . . ? C03Z C28 H28B 109.5 . . ? C03Z C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C01E C029 C01R 114.4(4) . . ? C01E C029 H02Q 108.7 . . ? C01E C029 H02S 108.7 . . ? C01R C029 H02Q 108.7 . . ? C01R C029 H02S 108.7 . . ? H02Q C029 H02S 107.6 . . ? C04P C29 H29A 109.5 . . ? C04P C29 H29B 109.5 . . ? C04P C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C12 C10 C7 110.4(9) . . ? C12 C10 C9 103.7(8) . . ? C7 C10 C9 109.2(7) . . ? C11 C10 C12 108.3(9) . . ? C11 C10 C7 110.4(8) . . ? C11 C10 C9 114.7(8) . . ? C18 C030 C021 123.2(5) . . ? C18 C030 H030 118.4 . . ? C021 C030 H030 118.4 . . ? C02G C031 H031 118.9 . . ? C02J C031 C02G 122.1(5) . . ? C02J C031 H031 118.9 . . ? C04P C31 H31A 109.5 . . ? C04P C31 H31B 109.5 . . ? C04P C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C04P C32 H32A 109.5 . . ? C04P C32 H32B 109.5 . . ? C04P C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C02D C032 H032 118.7 . . ? C18 C032 C02D 122.7(5) . . ? C18 C032 H032 118.7 . . ? C01L C033 C02Y 121.7(4) . . ? C01L C033 C35 117.0(6) . . ? C35 C033 C02Y 121.3(6) . . ? C42 C033 C01L 114.7(13) . . ? C42 C033 C02Y 115.2(13) . . ? C6 C4 C5 118.4(6) . . ? C6 C4 C3 114.8(7) . . ? C3 C4 C5 123.6(7) . . ? C01V C034 C02V 123.3(5) . . ? C01V C034 H034 118.3 . . ? C02V C034 H034 118.3 . . ? C02L C035 C03L 117.2(4) . . ? C02L C035 C03Z 120.6(5) . . ? C03L C035 C03Z 122.2(5) . . ? C4 C6 H6 117.7 . . ? C4 C6 C7 124.6(8) . . ? C7 C6 H6 117.7 . . ? C02F C036 C03J 122.7(5) . . ? C03R C036 C02F 118.3(6) . . ? C03R C036 C03J 119.0(5) . . ? C8 C7 C10 125.2(8) . . ? C8 C7 C6 115.6(7) . . ? C6 C7 C10 119.1(8) . . ? C03B C037 C03D 120.4(5) . . ? C03B C037 C049 119.8(5) . . ? C049 C037 C03D 119.8(5) . . ? C01R C038 H038 119.3 . . ? C02U C038 C01R 121.3(5) . . ? C02U C038 H038 119.3 . . ? C10 C9 H9A 109.5 . . ? C10 C9 H9B 109.5 . . ? C10 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C02V C039 C04V 108.3(5) . . ? C04M C039 C02V 113.0(5) . . ? C04M C039 C04Q 110.4(5) . . ? C04M C039 C04V 107.6(5) . . ? C04Q C039 C02V 109.0(5) . . ? C04Q C039 C04V 108.5(6) . . ? C04Z C040 C03P 109.1(5) . . ? C04Z C040 C052 109.5(6) . . ? C04Z C040 C058 111.2(6) . . ? C052 C040 C03P 111.8(5) . . ? C052 C040 C058 106.3(6) . . ? C058 C040 C03P 108.9(5) . . ? C34 C40 H40A 109.5 . . ? C34 C40 H40B 109.5 . . ? C34 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C02Q C041 C5 120.2(6) . . ? C056 C041 C02Q 118.2(6) . . ? C056 C041 C5 120.5(6) . . ? C03X C042 C04P 122.5(6) . . ? C03X C042 C049 117.1(5) . . ? C049 C042 C04P 120.4(6) . . ? C033 C42 H42 120.5 . . ? C033 C42 C45 119(2) . . ? C45 C42 H42 120.5 . . ? C03Y C043 H7 109.5 . . ? C03Y C043 HT 109.5 . . ? C03Y C043 HU 109.5 . . ? H7 C043 HT 109.5 . . ? H7 C043 HU 109.5 . . ? HT C043 HU 109.5 . . ? C23 C33 H33A 109.5 . . ? C23 C33 H33B 109.5 . . ? C23 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C04E C44 H44A 109.5 . . ? C04E C44 H44B 109.5 . . ? C04E C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C19 C044 C26 105(2) . . ? C02I C044 C19 122.6(19) . . ? C02I C044 C26 100.0(17) . . ? C02I C044 C05C 106.6(5) . . ? C02I C044 C063 110.2(6) . . ? C20 C044 C19 111(2) . . ? C20 C044 C26 104(2) . . ? C20 C044 C02I 111.7(18) . . ? C063 C044 C05C 106.7(6) . . ? C066 C044 C02I 113.1(6) . . ? C066 C044 C05C 109.7(8) . . ? C066 C044 C063 110.2(8) . . ? C42 C45 C47 117(2) . . ? C46 C45 C47 126(2) . . ? C46 C45 C42 116(2) . . ? C17 C15 C18 113.5(5) . . ? C17 C15 C16 106.6(7) . . ? C16 C15 C18 111.9(6) . . ? C53 C15 C18 108.8(6) . . ? C53 C15 C17 109.9(7) . . ? C53 C15 C16 105.9(8) . . ? C01P C46 C45 122(2) . . ? C01P C46 H46 118.8 . . ? C45 C46 H46 118.8 . . ? C03O C046 C04T 121.8(6) . . ? C03O C046 H046 119.1 . . ? C04T C046 H046 119.1 . . ? O00X C3 C2 116.6(6) . . ? O00X C3 C4 119.7(5) . . ? C2 C3 C4 123.4(6) . . ? C037 C049 C042 121.7(6) . . ? C037 C049 H049 119.2 . . ? C042 C049 H049 119.2 . . ? C04R C050 C05A 119.9(7) . . ? C056 C050 C04R 118.1(6) . . ? C056 C050 C05A 122.0(6) . . ? C04J C1 H1A 107.5 . . ? C04J C1 H1B 107.5 . . ? C2 C1 C04J 119.4(8) . . ? C2 C1 H1A 107.5 . . ? C2 C1 H1B 107.5 . . ? H1A C1 H1B 107.0 . . ? C040 C052 H9 109.5 . . ? C040 C052 HV 109.5 . . ? C040 C052 HW 109.5 . . ? H9 C052 HV 109.5 . . ? H9 C052 HW 109.5 . . ? HV C052 HW 109.5 . . ? C04B C053 H10 109.5 . . ? C04B C053 HX 109.5 . . ? C04B C053 HY 109.5 . . ? H10 C053 HX 109.5 . . ? H10 C053 HY 109.5 . . ? HX C053 HY 109.5 . . ? C03T C054 C062 107.0(6) . . ? C04W C054 C03T 112.6(6) . . ? C04W C054 C05O 109.2(7) . . ? C04W C054 C062 106.7(7) . . ? C05O C054 C03T 109.1(6) . . ? C05O C054 C062 112.2(8) . . ? C04J C055 H055 118.2 . . ? C04T C055 C04J 123.6(6) . . ? C04T C055 H055 118.2 . . ? C041 C056 H056 118.8 . . ? C050 C056 C041 122.4(6) . . ? C050 C056 H056 118.8 . . ? C040 C058 H11 109.5 . . ? C040 C058 HZ 109.5 . . ? C040 C058 H12 109.5 . . ? H11 C058 HZ 109.5 . . ? H11 C058 H12 109.5 . . ? HZ C058 H12 109.5 . . ? C05A C060 H06J 109.5 . . ? C05A C060 H06K 109.5 . . ? C05A C060 H06L 109.5 . . ? H06J C060 H06K 109.5 . . ? H06J C060 H06L 109.5 . . ? H06K C060 H06L 109.5 . . ? C054 C062 H06M 109.5 . . ? C054 C062 H06N 109.5 . . ? C054 C062 H06O 109.5 . . ? H06M C062 H06N 109.5 . . ? H06M C062 H06O 109.5 . . ? H06N C062 H06O 109.5 . . ? C044 C063 H06P 109.5 . . ? C044 C063 H06Q 109.5 . . ? C044 C063 H06R 109.5 . . ? H06P C063 H06Q 109.5 . . ? H06P C063 H06R 109.5 . . ? H06Q C063 H06R 109.5 . . ? C05A C14 H14A 109.5 . . ? C05A C14 H14B 109.5 . . ? C05A C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C044 C066 H06S 109.5 . . ? C044 C066 H06T 109.5 . . ? C044 C066 H06U 109.5 . . ? H06S C066 H06T 109.5 . . ? H06S C066 H06U 109.5 . . ? H06T C066 H06U 109.5 . . ? C15 C53 H53A 109.5 . . ? C15 C53 H53B 109.5 . . ? C15 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C05M C068 H06V 109.5 . . ? C05M C068 H06W 109.5 . . ? C05M C068 H06X 109.5 . . ? H06V C068 H06W 109.5 . . ? H06V C068 H06X 109.5 . . ? H06W C068 H06X 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti1 Ti2 O22 C03B -115.5(5) . . . . ? Ti1 Ti2 O23 C05H -39.5(12) . . . . ? Ti1 O00V C01M O00V 177.7(2) 2_655 . . 2_655 ? Ti1 O00V C01M C017 -2.3(2) 2_655 . . . ? Ti1 O00X C3 C2 122.0(7) . . . . ? Ti1 O00X C3 C4 -64.4(10) . . . . ? Ti1 O24 C01J C02B 104.6(4) . . . . ? Ti1 O24 C01J C02N -76.4(5) . . . . ? Ti1 O28 C017 O28 -179.4(2) . . . 2_655 ? Ti1 O28 C017 C01M 0.6(2) . . . . ? Ti1 O29 C02Q C03F 101.5(6) . . . . ? Ti1 O29 C02Q C041 -77.6(7) . . . . ? Ti2 Ti1 O00X C3 -90.4(5) . . . . ? Ti2 Ti1 O25 Ti3 -151.3(5) . . . . ? Ti2 Ti1 O29 C02Q -121.5(5) . . . . ? Ti2 Ti3 O01C C04D -117.1(14) . . . . ? Ti2 O22 C03B C03G -101.1(6) . . . . ? Ti2 O22 C03B C037 82.4(6) . . . . ? Ti2 O23 C05H C05V -103.5(11) . . . . ? Ti2 O23 C05H C05W 126.9(10) . . . . ? Ti2 O24 C01J C02B -80.9(5) . . . . ? Ti2 O24 C01J C02N 98.1(5) . . . . ? Ti2 O26 C05K O27 -14.7(13) . . . . ? Ti2 O26 C05K C05R 157.6(5) . . . . ? Ti3 Ti2 O22 C03B 168.1(5) . . . . ? Ti3 Ti2 O23 C05H 71.4(11) . . . . ? Ti3 Ti4 O18 C01S -95.8(4) . . . . ? Ti3 Ti4 O19 C01Z -121.3(4) . . . . ? Ti3 Ti4 O20 Ti2 -150.7(5) . . . . ? Ti3 O01C C04D C03O -40(2) . . . . ? Ti3 O01C C04D C04J 140.7(13) . . . . ? Ti3 O21 C02F C03I 106.1(5) . . . . ? Ti3 O21 C02F C036 -75.0(5) . . . . ? Ti3 O27 C05K O26 2.6(12) . . . . ? Ti3 O27 C05K C05R -169.7(5) . . . . ? Ti4 Ti3 O01C C04D 22.7(18) . . . . ? Ti4 O16 C016 O15 177.2(4) . . . . ? Ti4 O16 C016 C01H -3.4(4) . . . . ? Ti4 O17 C01H O14 -175.7(4) . . . . ? Ti4 O17 C01H C016 3.9(5) . . . . ? Ti4 O18 C01S C02D 115.3(4) . . . . ? Ti4 O18 C01S C021 -67.5(6) . . . . ? Ti4 O19 C01Z C01V 97.4(6) . . . . ? Ti4 O19 C01Z C020 -78.9(6) . . . . ? Ti4 O21 C02F C03I -66.7(6) . . . . ? Ti4 O21 C02F C036 112.2(5) . . . . ? Ti5 Ti6 O00Z C01I 37.6(10) . . . . ? Ti5 O00B C01X C01O -66.3(6) . . . . ? Ti5 O00B C01X C01R 112.2(4) . . . . ? Ti5 O12 C028 C02A -78.6(6) . . . . ? Ti5 O12 C028 C02J 97.5(6) . . . . ? Ti5 O13 C01Y C01Q 116.0(5) . . . . ? Ti5 O13 C01Y C023 -67.9(6) . . . . ? Ti5 O14 C01H O17 -176.6(4) . . . . ? Ti5 O14 C01H C016 3.9(5) . . . . ? Ti5 O15 C016 O16 177.3(4) . . . . ? Ti5 O15 C016 C01H -2.1(4) . . . . ? Ti6 Ti5 O11 Ti7 -149.6(4) . . . . ? Ti6 Ti5 O12 C028 -123.1(4) . . . . ? Ti6 Ti5 O13 C01Y -96.5(4) . . . . ? Ti6 Ti7 O9 C04O 73.4(9) . . . . ? Ti6 Ti7 O10 C01B 168.3(4) . . . . ? Ti6 O00B C01X C01O 108.1(5) . . . . ? Ti6 O00B C01X C01R -73.4(5) . . . . ? Ti6 O00Z C01I C01E -47.0(12) . . . . ? Ti6 O00Z C01I C024 133.7(8) . . . . ? Ti6 O3 C04G O7 5.1(8) . . . . ? Ti6 O3 C04G C05B -173.3(4) . . . . ? Ti7 Ti6 O00Z C01I -115.8(9) . . . . ? Ti7 Ti8 O1 C01F -121.4(4) . . . . ? Ti7 Ti8 O2 C01L -85.7(4) . . . . ? Ti7 Ti8 O8 Ti6 -151.7(4) . . . . ? Ti7 O6 C01D C01G -82.5(5) . . . . ? Ti7 O6 C01D C025 97.7(5) . . . . ? Ti7 O7 C04G O3 -18.5(9) . . . . ? Ti7 O7 C04G C05B 159.8(5) . . . . ? Ti7 O9 C04O C05D -102.0(9) . . . . ? Ti7 O9 C04O C05I 130.4(8) . . . . ? Ti7 O10 C01B C01A 84.7(6) . . . . ? Ti7 O10 C01B C01K -99.9(5) . . . . ? Ti8 Ti7 O9 C04O -41.5(10) . . . . ? Ti8 Ti7 O10 C01B -116.8(4) . . . . ? Ti8 O1 C01F C02E -78.7(5) . . . . ? Ti8 O1 C01F C018 98.0(5) . . . . ? Ti8 O2 C01L C01P 120.0(5) . . . . ? Ti8 O2 C01L C033 -62.9(6) . . . . ? Ti8 O4 C014 O4 -176.6(2) . . . 2_655 ? Ti8 O4 C014 C015 3.4(2) . . . . ? Ti8 O5 C015 O5 177.9(2) . . . 2_655 ? Ti8 O5 C015 C014 -2.1(2) . . . . ? Ti8 O6 C01D C01G 101.3(4) . . . . ? Ti8 O6 C01D C025 -78.5(5) . . . . ? O30 Ti6 O00Z C01I -36.2(9) . . . . ? O31 Ti3 O01C C04D -47.6(16) . . . . ? O00B Ti5 O11 Ti6 10.76(14) . . . . ? O00B Ti5 O11 Ti7 -138.8(3) . . . . ? O00B Ti5 O12 C028 -86.2(4) . . . . ? O00B Ti6 O00Z C01I 62.8(9) . . . . ? O00V Ti1 O00X C3 -173.6(5) 2_655 . . . ? O00V Ti1 O25 Ti2 -88.98(17) 2_655 . . . ? O00V Ti1 O25 Ti3 119.8(4) 2_655 . . . ? O00V Ti1 O29 C02Q 1.4(9) 2_655 . . . ? O00V C01M C017 O28 1.2(2) . . . 2_655 ? O00V C01M C017 O28 -178.8(2) . . . . ? O00V C01M C017 O28 1.2(2) 2_655 . . . ? O00V C01M C017 O28 -178.8(2) 2_655 . . 2_655 ? O00X Ti1 O25 Ti2 -175.76(18) . . . . ? O00X Ti1 O25 Ti3 33.0(4) . . . . ? O00X Ti1 O29 C02Q 93.7(5) . . . . ? O00Z C01I C024 C02H -13.5(7) . . . . ? O00Z C01I C024 C03H 173.6(5) . . . . ? O1 Ti8 O2 C01L 23.9(4) . . . . ? O1 Ti8 O8 Ti6 -68.2(4) . . . . ? O1 Ti8 O8 Ti7 83.57(16) . . . . ? O1 C01F C02E C02K 179.3(4) . . . . ? O1 C01F C02E C02Y 9.0(7) . . . . ? O1 C01F C018 C01N -3.9(6) . . . . ? O1 C01F C018 C022 -179.7(4) . . . . ? O01C C04D C04J C1 -12.7(11) . . . . ? O01C C04D C04J C055 172.2(7) . . . . ? O2 Ti8 O1 C01F 94.6(4) . . . . ? O2 Ti8 O8 Ti6 30.0(4) . . . . ? O2 Ti8 O8 Ti7 -178.28(14) . . . . ? O2 C01L C01P C02H 10.3(7) . . . . ? O2 C01L C01P C13 -167.2(7) . . . . ? O2 C01L C01P C46 166.3(14) . . . . ? O2 C01L C033 C02Y -14.4(8) . . . . ? O2 C01L C033 C35 168.2(7) . . . . ? O2 C01L C033 C42 -160.9(15) . . . . ? O3 Ti6 O00Z C01I 149.8(9) . . . . ? O4 Ti8 O1 C01F -0.8(4) . . . . ? O4 Ti8 O2 C01L 113.1(4) . . . . ? O4 Ti8 O8 Ti6 167.1(3) . . . . ? O4 Ti8 O8 Ti7 -41.2(4) . . . . ? O4 C014 C015 O5 -0.9(2) 2_655 . . 2_655 ? O4 C014 C015 O5 179.1(2) 2_655 . . . ? O4 C014 C015 O5 179.1(2) . . . 2_655 ? O4 C014 C015 O5 -0.9(2) . . . . ? O5 Ti8 O1 C01F -3.2(8) . . . . ? O5 Ti8 O2 C01L -169.8(4) . . . . ? O5 Ti8 O8 Ti6 117.2(3) . . . . ? O5 Ti8 O8 Ti7 -91.08(14) . . . . ? O6 Ti7 O9 C04O -61.0(9) . . . . ? O6 Ti7 O10 C01B -77.1(4) . . . . ? O6 Ti8 O1 C01F -85.4(4) . . . . ? O6 Ti8 O8 Ti6 -152.0(4) . . . . ? O6 Ti8 O8 Ti7 -0.24(13) . . . . ? O6 C01D C01G C02O 2.2(7) . . . . ? O6 C01D C01G C027 -179.1(4) . . . . ? O6 C01D C025 C01N 0.1(7) . . . . ? O6 C01D C025 C02Z -179.6(4) . . . . ? O7 Ti7 O9 C04O 26.0(9) . . . . ? O8 Ti6 O00Z C01I -121.8(9) . . . . ? O8 Ti7 O9 C04O 6.9(11) . . . . ? O8 Ti7 O10 C01B -151.7(4) . . . . ? O8 Ti8 O1 C01F -160.1(4) . . . . ? O8 Ti8 O2 C01L -84.0(4) . . . . ? O9 Ti7 O10 C01B 21.9(4) . . . . ? O10 Ti7 O9 C04O -156.9(9) . . . . ? O10 C01B C01K C03L -176.0(4) . . . . ? O10 C01B C01K C026 0.9(7) . . . . ? O11 Ti5 O12 C028 -162.2(4) . . . . ? O11 Ti5 O13 C01Y -80.3(4) . . . . ? O11 Ti6 O00Z C01I -3.7(13) . . . . ? O11 Ti7 O9 C04O 107.7(9) . . . . ? O11 Ti7 O10 C01B 131.8(4) . . . . ? O12 Ti5 O11 Ti6 100.33(16) . . . . ? O12 Ti5 O11 Ti7 -49.2(3) . . . . ? O12 Ti5 O13 C01Y 24.1(4) . . . . ? O13 Ti5 O11 Ti6 -162.73(15) . . . . ? O13 Ti5 O11 Ti7 47.7(3) . . . . ? O13 Ti5 O12 C028 92.9(4) . . . . ? O13 C01Y C023 C03U -177.5(5) . . . . ? O13 C01Y C023 C03V -7.2(8) . . . . ? O14 Ti5 O11 Ti6 -75.46(15) . . . . ? O14 Ti5 O11 Ti7 135.0(3) . . . . ? O14 Ti5 O12 C028 1.8(8) . . . . ? O14 Ti5 O13 C01Y -171.3(4) . . . . ? O14 C01H C016 O15 -1.2(5) . . . . ? O14 C01H C016 O16 179.3(4) . . . . ? O15 Ti5 O11 Ti6 -14.7(4) . . . . ? O15 Ti5 O11 Ti7 -164.3(3) . . . . ? O15 Ti5 O12 C028 -3.4(4) . . . . ? O15 Ti5 O13 C01Y 112.0(4) . . . . ? O16 Ti4 O18 C01S 113.5(4) . . . . ? O16 Ti4 O19 C01Z -2.3(5) . . . . ? O16 Ti4 O20 Ti2 -168.8(3) . . . . ? O16 Ti4 O20 Ti3 -18.0(4) . . . . ? O17 Ti4 O18 C01S -169.7(4) . . . . ? O17 Ti4 O19 C01Z 4.1(9) . . . . ? O17 Ti4 O20 Ti2 132.2(4) . . . . ? O17 Ti4 O20 Ti3 -77.11(16) . . . . ? O17 C01H C016 O15 179.2(4) . . . . ? O17 C01H C016 O16 -0.3(6) . . . . ? O18 Ti4 O19 C01Z 94.0(5) . . . . ? O18 Ti4 O20 Ti2 45.6(4) . . . . ? O18 Ti4 O20 Ti3 -163.68(16) . . . . ? O18 C01S C02D C03M 7.3(7) . . . . ? O18 C01S C02D C032 -177.5(4) . . . . ? O18 C01S C021 C02S -9.1(7) . . . . ? O18 C01S C021 C030 177.1(4) . . . . ? O19 Ti4 O18 C01S 24.8(4) . . . . ? O19 Ti4 O20 Ti2 -51.6(4) . . . . ? O19 Ti4 O20 Ti3 99.10(17) . . . . ? O19 C01Z C020 C02R 179.8(5) . . . . ? O19 C01Z C020 C02S 9.7(8) . . . . ? O20 Ti2 O22 C03B 131.7(5) . . . . ? O20 Ti2 O23 C05H 108.1(11) . . . . ? O20 Ti3 O01C C04D -19.4(19) . . . . ? O20 Ti4 O18 C01S -80.1(4) . . . . ? O20 Ti4 O19 C01Z -160.6(4) . . . . ? O21 Ti3 O01C C04D 51.0(16) . . . . ? O21 Ti4 O19 C01Z -84.7(5) . . . . ? O21 Ti4 O20 Ti2 -140.2(4) . . . . ? O21 Ti4 O20 Ti3 10.57(15) . . . . ? O21 C02F C03I C03Q -3.4(7) . . . . ? O21 C02F C03I C04C 177.9(5) . . . . ? O21 C02F C036 C03J 1.4(7) . . . . ? O21 C02F C036 C03R -177.6(4) . . . . ? O22 Ti2 O23 C05H -154.6(11) . . . . ? O22 C03B C03G C03M -0.7(8) . . . . ? O22 C03B C03G C03X -175.8(5) . . . . ? O22 C03B C037 C03D -3.2(8) . . . . ? O22 C03B C037 C049 176.1(5) . . . . ? O23 Ti2 O22 C03B 22.3(5) . . . . ? O24 Ti1 O25 Ti2 1.79(15) . . . . ? O24 Ti1 O25 Ti3 -149.5(4) . . . . ? O24 Ti1 O29 C02Q -86.0(5) . . . . ? O24 Ti2 O22 C03B -76.5(5) . . . . ? O24 Ti2 O23 C05H -59.1(11) . . . . ? O24 C01J C02B C03D -0.8(6) . . . . ? O24 C01J C02B C03E 178.6(4) . . . . ? O24 C01J C02N C02T -1.1(7) . . . . ? O24 C01J C02N C03S -178.4(4) . . . . ? O25 Ti1 O00X C3 -86.1(5) . . . . ? O25 Ti1 O29 C02Q -161.0(5) . . . . ? O25 Ti2 O22 C03B -150.8(5) . . . . ? O25 Ti2 O23 C05H 9.7(14) . . . . ? O25 Ti3 O01C C04D -128.5(16) . . . . ? O26 Ti2 O22 C03B 30.8(12) . . . . ? O26 Ti2 O23 C05H 27.2(11) . . . . ? O27 Ti3 O01C C04D 139.6(16) . . . . ? O28 Ti1 O00X C3 109.7(5) . . . . ? O28 Ti1 O25 Ti2 -34.7(4) . . . . ? O28 Ti1 O25 Ti3 174.0(3) . . . . ? O28 Ti1 O29 C02Q -2.5(5) . . . . ? O29 Ti1 O00X C3 21.5(5) . . . . ? O29 Ti1 O25 Ti2 86.51(18) . . . . ? O29 Ti1 O25 Ti3 -64.7(4) . . . . ? O29 C02Q C03F C02T -7.4(8) . . . . ? O29 C02Q C03F C04R 179.8(6) . . . . ? O29 C02Q C041 C5 12.4(9) . . . . ? O29 C02Q C041 C056 -179.7(6) . . . . ? C01A C01B C01K C03L -0.7(7) . . . . ? C01A C01B C01K C026 176.2(4) . . . . ? C01A C02L C035 C03L -2.6(8) . . . . ? C01A C02L C035 C03Z 178.8(5) . . . . ? C01B C01A C02L C035 -0.2(8) . . . . ? C01B C01A C02O C01G -92.1(5) . . . . ? C01B C01K C03L C035 -2.3(8) . . . . ? C01B C01K C026 C01Q 104.2(5) . . . . ? C01D C01G C02O C01A 97.0(5) . . . . ? C01D C01G C027 C02M -2.2(7) . . . . ? C01E C01I C024 C02H 167.2(5) . . . . ? C01E C01I C024 C03H -5.7(7) . . . . ? C01E C01U C03N C03H -4.5(9) . . . . ? C01E C01U C03N C04E -178.8(6) . . . . ? C01F C02E C02K C02I -1.7(8) . . . . ? C01F C02E C02Y C033 -56.1(7) . . . . ? C01F C018 C022 C02I 2.5(7) . . . . ? C01G C01D C025 C01N -179.6(4) . . . . ? C01G C01D C025 C02Z 0.6(7) . . . . ? C01I C01E C01U C03N -1.7(8) . . . . ? C01I C01E C029 C01R -77.9(6) . . . . ? C01J C02B C03D C037 99.7(5) . . . . ? C01J C02B C03E C03T -1.1(8) . . . . ? C01J C02N C02T C03F 96.7(6) . . . . ? C01J C02N C03S C03T 0.6(8) . . . . ? C01K C03L C035 C02L 3.9(8) . . . . ? C01K C03L C035 C03Z -177.5(6) . . . . ? C01L C01P C02H C024 -144.4(5) . . . . ? C01L C01P C13 C27 -6.5(15) . . . . ? C01L C01P C46 C45 15(3) . . . . ? C01L C033 C42 C45 -26(3) . . . . ? C01N C018 C022 C02I -173.2(5) . . . . ? C01O C02P C02U C04B -177.4(5) . . . . ? C01O C02P C02U C038 1.8(8) . . . . ? C01P C01L C033 C02Y 162.7(5) . . . . ? C01P C01L C033 C35 -14.7(10) . . . . ? C01P C01L C033 C42 16.2(16) . . . . ? C01P C02H C024 C01I 85.2(6) . . . . ? C01P C02H C024 C03H -102.4(6) . . . . ? C01Q C01Y C023 C03U -1.7(8) . . . . ? C01Q C01Y C023 C03V 168.7(5) . . . . ? C01Q C02C C03P C03U 1.5(9) . . . . ? C01Q C02C C03P C040 -177.5(5) . . . . ? C01S C02D C03M C03G -144.2(5) . . . . ? C01S C02D C032 C18 -1.4(8) . . . . ? C01S C021 C030 C18 2.3(8) . . . . ? C01U C01E C01I O00Z -172.3(5) . . . . ? C01U C01E C01I C024 7.0(7) . . . . ? C01U C01E C029 C01R 105.6(5) . . . . ? C01U C03N C04E C05G -138.0(7) . . . . ? C01U C03N C04E C05Y 108.0(8) . . . . ? C01U C03N C04E C44 -10.9(12) . . . . ? C01V C01Z C020 C02R 3.6(8) . . . . ? C01V C01Z C020 C02S -166.5(5) . . . . ? C01X C01O C02P C02U -1.4(8) . . . . ? C01X C01O C03C C02J 97.9(6) . . . . ? C01X C01R C029 C01E 102.6(5) . . . . ? C01X C01R C038 C02U -1.1(7) . . . . ? C01Y C01Q C02C C03P -3.2(8) . . . . ? C01Y C01Q C026 C01K -142.7(5) . . . . ? C01Z C01V C03Q C03I -90.0(6) . . . . ? C01Z C01V C034 C02V 0.7(8) . . . . ? C02A C03V C023 C01Y 96.2(7) . . . . ? C02A C03V C023 C03U -93.8(7) . . . . ? C2A C04P C042 C03X 116.9(14) . . . . ? C2A C04P C042 C049 -62.0(14) . . . . ? C02B C01J C02N C02T 177.9(4) . . . . ? C02B C01J C02N C03S 0.6(7) . . . . ? C02B C03D C037 C03B -89.6(6) . . . . ? C02B C03D C037 C049 91.1(6) . . . . ? C02B C03E C03T C03S 2.2(8) . . . . ? C02B C03E C03T C054 -179.0(6) . . . . ? C02C C01Q C01Y O13 179.3(4) . . . . ? C02C C01Q C01Y C023 3.3(8) . . . . ? C02C C01Q C026 C01K 42.6(7) . . . . ? C02C C03P C03U C023 0.3(9) . . . . ? C02C C03P C040 C04Z -65.9(7) . . . . ? C02C C03P C040 C052 172.9(6) . . . . ? C02C C03P C040 C058 55.7(8) . . . . ? C02D C01S C021 C02S 168.0(5) . . . . ? C02D C01S C021 C030 -5.8(7) . . . . ? C02E C01F C018 C01N 172.7(4) . . . . ? C02E C01F C018 C022 -3.1(7) . . . . ? C02E C02Y C033 C01L 101.2(6) . . . . ? C02E C02Y C033 C35 -81.5(9) . . . . ? C02E C02Y C033 C42 -112.5(15) . . . . ? C02F C03I C03Q C01V 98.2(6) . . . . ? C02F C03I C04C C04F -0.5(9) . . . . ? C02H C01P C13 C27 176.0(10) . . . . ? C02H C01P C46 C45 172(2) . . . . ? C02K C02E C02Y C033 133.9(5) . . . . ? C02K C02I C022 C018 -1.5(8) . . . . ? C02K C02I C044 C19 174(2) . . . . ? C02K C02I C044 C26 -70.0(17) . . . . ? C02K C02I C044 C20 40(2) . . . . ? C02K C02I C044 C05C 119.0(6) . . . . ? C02K C02I C044 C063 -125.5(7) . . . . ? C02K C02I C044 C066 -1.6(11) . . . . ? C02L C01A C01B O10 177.2(4) . . . . ? C02L C01A C01B C01K 1.9(7) . . . . ? C02L C01A C02O C01G 86.2(5) . . . . ? C02M C02Z C025 C01D -0.4(8) . . . . ? C02M C02Z C025 C01N 179.9(5) . . . . ? C02N C01J C02B C03D -179.7(4) . . . . ? C02N C01J C02B C03E -0.3(7) . . . . ? C02N C02T C03F C02Q -85.3(6) . . . . ? C02N C02T C03F C04R 87.0(7) . . . . ? C02N C03S C03T C03E -2.0(9) . . . . ? C02N C03S C03T C054 179.2(6) . . . . ? C02O C01A C01B O10 -4.4(7) . . . . ? C02O C01A C01B C01K -179.8(4) . . . . ? C02O C01A C02L C035 -178.5(5) . . . . ? C02O C01G C027 C02M 176.5(5) . . . . ? C02P C01O C01X O00B 178.2(4) . . . . ? C02P C01O C01X C01R -0.3(7) . . . . ? C02P C01O C03C C02J -84.6(6) . . . . ? C02P C02U C04B C04X -175.1(5) . . . . ? C02P C02U C04B C05F 63.1(7) . . . . ? C02P C02U C04B C053 -56.0(8) . . . . ? C02P C02U C038 C01R -0.5(8) . . . . ? C02Q C03F C04R C050 1.6(11) . . . . ? C02Q C041 C056 C050 -1.9(13) . . . . ? C02R C02V C034 C01V 0.2(8) . . . . ? C02R C02V C039 C04M 179.2(5) . . . . ? C02R C02V C039 C04Q 56.1(7) . . . . ? C02R C02V C039 C04V -61.8(7) . . . . ? C02S C021 C030 C18 -171.5(5) . . . . ? C02T C02N C03S C03T -176.8(5) . . . . ? C02T C03F C04R C050 -170.8(7) . . . . ? C02V C02R C020 C01Z -2.6(8) . . . . ? C02V C02R C020 C02S 167.4(5) . . . . ? C02X C02A C03V C023 134.6(5) . . . . ? C02X C02A C028 O12 178.9(5) . . . . ? C02X C02A C028 C02J 3.1(8) . . . . ? C02X C02G C03W C04N -123.9(6) . . . . ? C02X C02G C03W C04S -3.7(8) . . . . ? C02X C02G C03W C04Y 116.2(6) . . . . ? C02X C02G C031 C02J 0.0(9) . . . . ? C02Y C02E C02K C02I 168.8(5) . . . . ? C02Y C033 C42 C45 -174.4(18) . . . . ? C02Z C02M C03Y C04A 60.2(7) . . . . ? C02Z C02M C03Y C04U -59.4(7) . . . . ? C02Z C02M C03Y C043 -179.9(5) . . . . ? C02Z C02M C027 C01G 2.4(8) . . . . ? C03B C03G C03M C02D 100.7(6) . . . . ? C03B C03G C03X C042 -1.5(9) . . . . ? C03B C037 C049 C042 0.9(9) . . . . ? C03C C01O C01X O00B -4.3(7) . . . . ? C03C C01O C01X C01R 177.2(4) . . . . ? C03C C01O C02P C02U -179.1(5) . . . . ? C03C C02J C028 O12 -3.0(7) . . . . ? C03C C02J C028 C02A 172.9(5) . . . . ? C03C C02J C031 C02G -174.4(5) . . . . ? C03D C02B C03E C03T 178.3(5) . . . . ? C03D C037 C049 C042 -179.8(6) . . . . ? C03E C02B C03D C037 -79.8(6) . . . . ? C03E C03T C054 C04W 8.4(10) . . . . ? C03E C03T C054 C05O -113.1(8) . . . . ? C03E C03T C054 C062 125.3(8) . . . . ? C03F C02Q C041 C5 -166.7(6) . . . . ? C03F C02Q C041 C056 1.2(10) . . . . ? C03F C04R C050 C05A 177.4(9) . . . . ? C03F C04R C050 C056 -2.2(13) . . . . ? C03G C03B C037 C03D -179.6(5) . . . . ? C03G C03B C037 C049 -0.4(8) . . . . ? C03G C03X C042 C04P -176.9(6) . . . . ? C03G C03X C042 C049 2.0(10) . . . . ? C03H C03N C04E C05G 47.8(10) . . . . ? C03H C03N C04E C05Y -66.3(8) . . . . ? C03H C03N C04E C44 174.9(8) . . . . ? C03I C02F C036 C03J -179.7(5) . . . . ? C03I C02F C036 C03R 1.3(7) . . . . ? C03I C04C C04F C03R 1.5(10) . . . . ? C03I C04C C04F C05M -177.9(7) . . . . ? C03J C03O C04D O01C 11.9(10) . . . . ? C03J C03O C04D C04J -168.4(7) . . . . ? C03J C03O C046 C04T 175.4(7) . . . . ? C03L C01K C026 C01Q -79.0(6) . . . . ? C03M C02D C032 C18 173.7(5) . . . . ? C03M C03G C03X C042 -176.5(6) . . . . ? C03N C03H C024 C01I -0.9(8) . . . . ? C03N C03H C024 C02H -173.6(5) . . . . ? C03O C03J C036 C02F 101.8(6) . . . . ? C03O C03J C036 C03R -79.2(7) . . . . ? C03O C04D C04J C1 167.6(7) . . . . ? C03O C04D C04J C055 -7.5(12) . . . . ? C03P C03U C023 C01Y -0.2(8) . . . . ? C03P C03U C023 C03V -170.7(5) . . . . ? C03Q C01V C01Z O19 -3.3(7) . . . . ? C03Q C01V C01Z C020 172.9(5) . . . . ? C03Q C01V C034 C02V -174.6(5) . . . . ? C03Q C03I C04C C04F -179.3(6) . . . . ? C03R C04F C05M C06A -7.8(14) . . . . ? C03R C04F C05M C06H -121.4(10) . . . . ? C03R C04F C05M C068 124.6(10) . . . . ? C03S C02N C02T C03F -86.1(6) . . . . ? C03S C03T C054 C04W -172.8(6) . . . . ? C03S C03T C054 C05O 65.7(8) . . . . ? C03S C03T C054 C062 -55.9(10) . . . . ? C03U C03P C040 C04Z 115.3(7) . . . . ? C03U C03P C040 C052 -6.0(9) . . . . ? C03U C03P C040 C058 -123.2(7) . . . . ? C03V C02A C02X C02G 166.4(5) . . . . ? C03V C02A C028 O12 11.2(8) . . . . ? C03V C02A C028 C02J -164.6(5) . . . . ? C03W C02G C02X C02A -177.4(5) . . . . ? C03W C02G C031 C02J 177.5(5) . . . . ? C03X C03G C03M C02D -84.5(7) . . . . ? C03X C042 C049 C037 -1.7(10) . . . . ? C03Y C02M C02Z C025 178.6(5) . . . . ? C03Y C02M C027 C01G -177.2(5) . . . . ? C47 C45 C46 C01P 170(2) . . . . ? C04B C02U C038 C01R 178.7(5) . . . . ? C04C C03I C03Q C01V -83.0(6) . . . . ? C04C C04F C05M C06A 171.6(9) . . . . ? C04C C04F C05M C06H 58.0(11) . . . . ? C04C C04F C05M C068 -56.0(13) . . . . ? C04D C03O C046 C04T -1.1(11) . . . . ? C04D C04J C1 C2 92.2(9) . . . . ? C04D C04J C055 C04T 0.1(13) . . . . ? C04F C03R C036 C02F -0.2(8) . . . . ? C04F C03R C036 C03J -179.2(5) . . . . ? C5 C4 C6 C7 -168.7(9) . . . . ? C5 C4 C3 O00X -8.4(13) . . . . ? C5 C4 C3 C2 164.8(9) . . . . ? C5 C041 C056 C050 166.0(8) . . . . ? C04P C042 C049 C037 177.3(6) . . . . ? C04R C050 C056 C041 2.4(14) . . . . ? C21 C47 C45 C42 -164(3) . . . . ? C21 C47 C45 C46 2(4) . . . . ? C05A C050 C056 C041 -177.2(10) . . . . ? C05N C03Z C035 C02L -174.5(7) . . . . ? C05N C03Z C035 C03L 7.0(10) . . . . ? C05X C03Z C035 C02L -64.8(8) . . . . ? C05X C03Z C035 C03L 116.6(8) . . . . ? C05Z C05A C050 C04R -52.5(14) . . . . ? C05Z C05A C050 C056 127.1(10) . . . . ? C24 C47 C45 C42 -57(3) . . . . ? C24 C47 C45 C46 108(3) . . . . ? C06L C04P C042 C03X -178.7(10) . . . . ? C06L C04P C042 C049 2.5(13) . . . . ? C43 C47 C45 C42 60(4) . . . . ? C43 C47 C45 C46 -134(3) . . . . ? C22 C34 C27 C35 179.0(14) . . . . ? C22 C34 C27 C13 -9(2) . . . . ? C34 C27 C13 C01P -175.4(12) . . . . ? C30 C34 C27 C35 -56.9(19) . . . . ? C30 C34 C27 C13 114.6(15) . . . . ? C35 C27 C13 C01P -3.3(19) . . . . ? C35 C033 C42 C45 76(3) . . . . ? C27 C35 C033 C01L 4.2(15) . . . . ? C27 C35 C033 C02Y -173.2(10) . . . . ? C27 C35 C033 C42 -88(4) . . . . ? C13 C01P C02H C024 33.0(9) . . . . ? C13 C01P C46 C45 -77(4) . . . . ? C018 C01F C02E C02K 2.7(7) . . . . ? C018 C01F C02E C02Y -167.6(5) . . . . ? C018 C01N C025 C01D 93.8(6) . . . . ? C018 C01N C025 C02Z -86.4(5) . . . . ? C020 C02R C02V C034 0.8(8) . . . . ? C020 C02R C02V C039 -179.0(5) . . . . ? C020 C02S C021 C01S 100.0(6) . . . . ? C020 C02S C021 C030 -86.5(6) . . . . ? C021 C01S C02D C03M -170.0(5) . . . . ? C021 C01S C02D C032 5.3(7) . . . . ? C021 C02S C020 C01Z -59.0(7) . . . . ? C021 C02S C020 C02R 131.5(5) . . . . ? C8 C2 C3 O00X 172.6(8) . . . . ? C8 C2 C3 C4 -0.8(14) . . . . ? C8 C2 C1 C04J 51.0(11) . . . . ? C022 C02I C02K C02E 1.1(8) . . . . ? C022 C02I C044 C19 -5(2) . . . . ? C022 C02I C044 C26 110.6(17) . . . . ? C022 C02I C044 C20 -139.7(19) . . . . ? C022 C02I C044 C05C -60.4(8) . . . . ? C022 C02I C044 C063 55.1(8) . . . . ? C022 C02I C044 C066 179.0(9) . . . . ? C2 C8 C7 C10 -177.3(10) . . . . ? C2 C8 C7 C6 -0.9(16) . . . . ? C23 C04T C046 C03O 174.7(8) . . . . ? C23 C04T C055 C04J -174.2(9) . . . . ? C024 C03H C03N C01U 5.9(9) . . . . ? C024 C03H C03N C04E -179.6(6) . . . . ? C025 C01D C01G C02O -178.1(4) . . . . ? C025 C01D C01G C027 0.6(7) . . . . ? C025 C01N C018 C01F -87.0(5) . . . . ? C025 C01N C018 C022 88.6(6) . . . . ? C25 C04P C042 C03X 62.9(12) . . . . ? C25 C04P C042 C049 -115.9(10) . . . . ? C026 C01K C03L C035 -179.2(5) . . . . ? C026 C01Q C01Y O13 4.2(7) . . . . ? C026 C01Q C01Y C023 -171.8(5) . . . . ? C026 C01Q C02C C03P 171.7(5) . . . . ? C027 C01G C02O C01A -81.6(6) . . . . ? C027 C02M C02Z C025 -1.1(8) . . . . ? C027 C02M C03Y C04A -120.1(6) . . . . ? C027 C02M C03Y C04U 120.2(6) . . . . ? C027 C02M C03Y C043 -0.3(8) . . . . ? C12 C10 C7 C8 -5.8(15) . . . . ? C12 C10 C7 C6 177.9(9) . . . . ? C028 C02A C02X C02G -1.4(8) . . . . ? C028 C02A C03V C023 -58.4(8) . . . . ? C028 C02J C03C C01O -89.6(6) . . . . ? C028 C02J C031 C02G 1.5(8) . . . . ? C28 C03Z C035 C02L 54.2(10) . . . . ? C28 C03Z C035 C03L -124.3(8) . . . . ? C029 C01E C01I O00Z 11.1(7) . . . . ? C029 C01E C01I C024 -169.6(4) . . . . ? C029 C01E C01U C03N 174.9(5) . . . . ? C029 C01R C01X O00B 1.8(7) . . . . ? C029 C01R C01X C01O -179.7(4) . . . . ? C029 C01R C038 C02U -180.0(5) . . . . ? C29 C04P C042 C03X -124.5(12) . . . . ? C29 C04P C042 C049 56.6(13) . . . . ? C030 C18 C032 C02D -1.8(9) . . . . ? C030 C18 C15 C17 8.4(10) . . . . ? C030 C18 C15 C16 129.1(8) . . . . ? C030 C18 C15 C53 -114.2(8) . . . . ? C031 C02G C02X C02A 0.0(9) . . . . ? C031 C02G C03W C04N 58.8(7) . . . . ? C031 C02G C03W C04S 179.0(5) . . . . ? C031 C02G C03W C04Y -61.1(7) . . . . ? C031 C02J C03C C01O 86.2(6) . . . . ? C031 C02J C028 O12 -179.0(5) . . . . ? C031 C02J C028 C02A -3.2(8) . . . . ? C31 C04P C042 C03X -9.9(14) . . . . ? C31 C04P C042 C049 171.2(11) . . . . ? C32 C04P C042 C03X -62.2(12) . . . . ? C32 C04P C042 C049 119.0(11) . . . . ? C032 C02D C03M C03G 40.8(7) . . . . ? C032 C18 C030 C021 1.3(8) . . . . ? C032 C18 C15 C17 -173.5(7) . . . . ? C032 C18 C15 C16 -52.9(9) . . . . ? C032 C18 C15 C53 63.8(10) . . . . ? C033 C01L C01P C02H -166.7(5) . . . . ? C033 C01L C01P C13 15.7(10) . . . . ? C033 C01L C01P C46 -10.7(15) . . . . ? C033 C35 C27 C34 176.3(12) . . . . ? C033 C35 C27 C13 4(2) . . . . ? C033 C42 C45 C47 -163(2) . . . . ? C033 C42 C45 C46 30(4) . . . . ? C4 C5 C041 C02Q -60.5(9) . . . . ? C4 C5 C041 C056 131.8(7) . . . . ? C4 C6 C7 C8 6.3(16) . . . . ? C4 C6 C7 C10 -177.1(10) . . . . ? C034 C01V C01Z O19 -178.9(5) . . . . ? C034 C01V C01Z C020 -2.7(8) . . . . ? C034 C01V C03Q C03I 85.3(7) . . . . ? C034 C02V C039 C04M -0.6(8) . . . . ? C034 C02V C039 C04Q -123.7(6) . . . . ? C034 C02V C039 C04V 118.5(6) . . . . ? C6 C4 C3 O00X -167.8(8) . . . . ? C6 C4 C3 C2 5.4(15) . . . . ? C036 C02F C03I C03Q 177.8(5) . . . . ? C036 C02F C03I C04C -1.0(7) . . . . ? C036 C03J C03O C04D -80.6(8) . . . . ? C036 C03J C03O C046 103.0(7) . . . . ? C036 C03R C04F C04C -1.2(9) . . . . ? C036 C03R C04F C05M 178.3(7) . . . . ? C7 C8 C2 C3 -1.5(16) . . . . ? C7 C8 C2 C1 168.0(9) . . . . ? C037 C03B C03G C03M 175.7(5) . . . . ? C037 C03B C03G C03X 0.6(8) . . . . ? C038 C01R C01X O00B -177.1(4) . . . . ? C038 C01R C01X C01O 1.5(7) . . . . ? C038 C01R C029 C01E -78.6(6) . . . . ? C038 C02U C04B C04X 5.7(8) . . . . ? C038 C02U C04B C05F -116.1(7) . . . . ? C038 C02U C04B C053 124.8(6) . . . . ? C9 C10 C7 C8 -119.1(11) . . . . ? C9 C10 C7 C6 64.6(12) . . . . ? C039 C02V C034 C01V 180.0(5) . . . . ? C040 C03P C03U C023 179.2(6) . . . . ? C40 C34 C27 C35 56.8(17) . . . . ? C40 C34 C27 C13 -131.7(14) . . . . ? C11 C10 C7 C8 113.9(12) . . . . ? C11 C10 C7 C6 -62.3(13) . . . . ? C041 C02Q C03F C02T 171.7(6) . . . . ? C041 C02Q C03F C04R -1.1(9) . . . . ? C041 C5 C4 C6 -103.5(10) . . . . ? C041 C5 C4 C3 97.8(11) . . . . ? C42 C45 C46 C01P -24(4) . . . . ? C044 C02I C02K C02E -178.3(6) . . . . ? C044 C02I C022 C018 177.9(5) . . . . ? C15 C18 C030 C021 179.4(6) . . . . ? C15 C18 C032 C02D -180.0(6) . . . . ? C46 C01P C02H C024 58.7(14) . . . . ? C46 C01P C13 C27 94(5) . . . . ? C046 C03O C04D O01C -171.6(7) . . . . ? C046 C03O C04D C04J 8.1(11) . . . . ? C046 C04T C23 C51 115.8(9) . . . . ? C046 C04T C23 C48 -55.3(13) . . . . ? C046 C04T C23 C50 58.4(19) . . . . ? C046 C04T C23 C52 -162.8(17) . . . . ? C046 C04T C23 C49 18.0(19) . . . . ? C046 C04T C23 C33 -139.0(15) . . . . ? C046 C04T C055 C04J 6.2(13) . . . . ? C3 C2 C1 C04J -140.1(8) . . . . ? C3 C4 C6 C7 -8.2(16) . . . . ? C1 C04J C055 C04T -175.0(8) . . . . ? C1 C2 C3 O00X 3.7(12) . . . . ? C1 C2 C3 C4 -169.7(9) . . . . ? C055 C04J C1 C2 -93.0(9) . . . . ? C055 C04T C23 C51 -63.8(11) . . . . ? C055 C04T C23 C48 125.2(12) . . . . ? C055 C04T C23 C50 -121.1(16) . . . . ? C055 C04T C23 C52 18(2) . . . . ? C055 C04T C23 C49 -161.5(15) . . . . ? C055 C04T C23 C33 41.5(19) . . . . ? C055 C04T C046 C03O -5.7(12) . . . . ? C060 C05A C050 C04R 65.1(11) . . . . ? C060 C05A C050 C056 -115.3(11) . . . . ? C14 C05A C050 C04R -171.8(10) . . . . ? C14 C05A C050 C056 7.8(16) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 0.423 4018.0 273.3 ? 2 0.000 0.234 0.750 652.1 120.9 ? 3 0.000 0.766 0.250 652.1 120.8 ? 4 0.207 0.227 0.606 63.0 2.3 ? 5 0.207 0.773 0.106 63.0 2.3 ? 6 0.500 0.500 0.110 4018.0 273.3 ? 7 0.293 0.273 0.394 63.0 2.3 ? 8 0.293 0.727 0.894 63.0 2.3 ? 9 0.500 0.266 0.250 652.1 120.8 ? 10 0.500 0.734 0.750 652.1 120.9 ? 11 0.707 0.273 0.106 63.0 2.3 ? 12 0.707 0.727 0.606 63.0 2.3 ? 13 0.793 0.227 0.894 63.0 2.3 ? 14 0.793 0.773 0.394 63.0 2.3 ? _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL znd1_0m_a.res in C2/c REM Old TITL ZND1_0m in C2/c REM SHELXT solution in C2/c REM R1 0.255, Rweak 0.010, Alpha 0.049, Orientation as input REM Formula found by SHELXT: C181 N15 O32 Ti8 CELL 1.34139 37.9325 32.9482 37.0574 90 113.305 90 ZERR 4 0.0016 0.0015 0.0016 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H O Ti DISP C 0.0137 0.0067 57.1 DISP H 0 0 0.6 DISP O 0.0389 0.0241 193.4 DISP Ti 0.3343 1.4243 10857.6 UNIT 1520 1824 288 64 SADI 0.04 C06L C25 C29 C2A SADI C04P C25 C04P C2A SADI 0.04 C04P C32 C04P C31 SADI 0.04 C06L C32 C29 C31 SADI 0.04 C25 C32 C2A C31 SADI 0.04 C04P C06L C04P C29 ISOR 0.01 0.02 C30 C40 C22 C31 C29 C28 C23 C49 C34 C48 C50 C52 C2 C47 C21 = C24 C43 C33 C47 C43 C46 C42 C44 C19 C26 C20 C32 C53 C16 C14 C6 C8 SADI C23 C49 C23 C50 SADI C33 C23 C52 C23 SADI C23 C51 C23 C48 SADI 0.04 C063 C066 C26 C20 SADI C044 C05C C044 C19 SADI 0.04 C05C C063 C19 C26 SADI C044 C066 C044 C20 SADI 0.04 C044 C063 C044 C26 SADI 0.04 C05C C066 C19 C20 DFIX 1.5 0.01 C23 C48 SIMU 0.01 0.02 2 C48 C49 C50 C51 C52 C23 C33 SIMU 0.01 0.02 2 C4 C6 C7 C8 L.S. 20 PLAN 20 SIZE 0.5 0.4 0.3 TEMP -183.15 CONF list 4 MORE -1 BOND $H ABIN fmap 2 acta OMIT -9 1 7 OMIT -3 5 1 OMIT 7 7 4 OMIT 6 2 3 OMIT -9 3 4 OMIT -4 4 10 OMIT -1 1 2 OMIT 4 10 1 OMIT 11 1 1 OMIT -6 14 6 OMIT -9 3 10 OMIT 3 5 4 OMIT -4 6 6 OMIT -9 15 7 OMIT -6 12 2 OMIT 6 2 5 OMIT 4 6 2 OMIT -11 13 7 OMIT -3 3 1 OMIT -1 7 8 OMIT 11 1 5 OMIT -17 5 12 OMIT 12 0 0 OMIT 7 1 2 OMIT 8 10 5 REM REM REM WGHT 0.158200 96.570000 FVAR 0.06091 0.60015 0.56957 0.64970 0.83219 TI1 4 0.469602 0.472119 0.306837 11.00000 0.03685 0.06451 = 0.05475 -0.00183 0.00196 -0.00905 TI2 4 0.385490 0.432445 0.268045 11.00000 0.05171 0.08117 = 0.04762 -0.00542 0.00409 -0.02221 TI3 4 0.429613 0.394479 0.349570 11.00000 0.04364 0.07354 = 0.06630 0.01122 -0.00242 -0.01197 TI4 4 0.351587 0.346883 0.309492 11.00000 0.04205 0.05593 = 0.05078 -0.00839 0.00696 -0.00783 TI5 4 0.397720 0.191476 0.363354 11.00000 0.04141 0.06352 = 0.04119 0.00042 0.00878 -0.00021 TI6 4 0.379394 0.143962 0.284623 11.00000 0.04869 0.08323 = 0.04003 -0.00074 0.00643 0.01732 TI7 4 0.451716 0.105812 0.347427 11.00000 0.03784 0.06186 = 0.04429 -0.00124 0.00395 0.00041 TI8 4 0.433757 0.062708 0.264237 11.00000 0.03401 0.05528 = 0.04081 0.00103 0.00554 -0.00038 O30 3 0.410082 0.191764 0.270982 11.00000 0.06372 0.08206 = 0.06380 -0.00110 0.02055 0.00164 O31 3 0.452454 0.346284 0.324878 11.00000 0.06547 0.10419 = 0.10279 0.00741 0.01177 -0.00578 O00B 3 0.351345 0.175669 0.310692 11.00000 0.03635 0.06344 = 0.04665 -0.00293 0.00774 0.00146 O00V 3 0.513115 0.431879 0.227639 11.00000 0.04146 0.05650 = 0.07016 -0.00034 0.00852 0.00424 O00X 3 0.517012 0.464623 0.346033 11.00000 0.04059 0.07576 = 0.07125 0.01156 -0.00463 -0.00987 O00Z 3 0.347706 0.154170 0.235461 11.00000 0.08165 0.07281 = 0.04776 0.00826 0.01822 0.01961 O1 3 0.407435 0.019370 0.269994 11.00000 0.03782 0.05743 = 0.04792 0.00367 0.00733 -0.00334 O01C 3 0.471676 0.381281 0.388523 11.00000 0.05116 0.12734 = 0.11309 0.05451 0.00242 -0.00310 O2 3 0.404200 0.067989 0.211645 11.00000 0.04026 0.05613 = 0.04183 0.00021 0.00303 -0.00284 O3 3 0.352293 0.096720 0.292423 11.00000 0.06009 0.06786 = 0.07733 -0.00502 0.02570 -0.00331 O4 3 0.473530 0.023008 0.257177 11.00000 0.03907 0.05204 = 0.04667 0.00063 0.00830 -0.00040 O5 3 0.473565 0.102560 0.256601 11.00000 0.03698 0.05249 = 0.04367 -0.00137 0.00841 0.00183 O6 3 0.469152 0.058352 0.325047 11.00000 0.03363 0.06059 = 0.04039 0.00254 0.00146 0.00181 O7 3 0.402108 0.070312 0.344071 11.00000 0.06899 0.08195 = 0.06819 0.00010 0.02341 -0.00258 O8 3 0.418729 0.106722 0.286648 11.00000 0.03952 0.05908 = 0.03989 -0.00116 0.00674 0.00425 O9 3 0.467797 0.089094 0.396949 11.00000 0.07441 0.07981 = 0.05865 0.00769 0.02244 0.00128 O10 3 0.495725 0.136903 0.357182 11.00000 0.03621 0.07620 = 0.05119 -0.00241 0.00196 -0.00044 O11 3 0.418423 0.152900 0.339811 11.00000 0.03742 0.06322 = 0.04202 -0.00015 0.00687 0.00110 O12 3 0.380175 0.160978 0.392690 11.00000 0.04993 0.07031 = 0.04675 0.00309 0.01576 -0.00022 O13 3 0.439360 0.209252 0.405735 11.00000 0.05137 0.06674 = 0.04330 0.00121 0.01009 -0.00136 O14 3 0.408770 0.238746 0.331678 11.00000 0.03960 0.06656 = 0.04719 0.00332 0.00990 0.00098 O15 3 0.359665 0.237361 0.365339 11.00000 0.04053 0.06973 = 0.04388 -0.00350 0.01049 -0.00290 O16 3 0.339485 0.299899 0.341458 11.00000 0.04353 0.05749 = 0.05329 -0.00816 0.01380 -0.00509 O17 3 0.388233 0.300394 0.307281 11.00000 0.04985 0.05890 = 0.05140 -0.00250 0.01487 -0.00433 O18 3 0.318445 0.329609 0.260523 11.00000 0.04365 0.06101 = 0.05450 -0.01276 0.00720 -0.00605 O19 3 0.315800 0.376939 0.317091 11.00000 0.04546 0.05893 = 0.05895 -0.01337 0.01099 -0.00737 O20 3 0.382549 0.385461 0.298898 11.00000 0.04285 0.06572 = 0.05410 -0.00784 0.00750 -0.01090 O21 3 0.393567 0.362333 0.365808 11.00000 0.04882 0.06331 = 0.04806 -0.00440 0.00396 -0.00798 O22 3 0.383964 0.403684 0.224775 11.00000 0.07814 0.08098 = 0.05310 -0.01115 0.01728 -0.01784 O23 3 0.338240 0.451775 0.241590 11.00000 0.06547 0.09950 = 0.13523 0.00081 0.04315 0.00500 O24 3 0.415318 0.478822 0.260151 11.00000 0.04161 0.07262 = 0.04781 -0.00371 0.00346 -0.01296 O25 3 0.440350 0.429934 0.314448 11.00000 0.03971 0.06673 = 0.05511 0.00102 0.00155 -0.01271 O26 3 0.374806 0.468692 0.311726 11.00000 0.08333 0.09697 = 0.11065 -0.00601 0.03027 -0.00219 O27 3 0.414126 0.441389 0.370395 11.00000 0.10739 0.08152 = 0.08951 -0.01507 0.03526 -0.02197 O28 3 0.487392 0.511528 0.273036 11.00000 0.03807 0.05894 = 0.05625 -0.00158 0.00717 -0.00068 O29 3 0.459459 0.516402 0.329921 11.00000 0.05251 0.06489 = 0.04885 -0.00537 0.00730 -0.01125 PART 2 C19 1 0.442565 -0.177102 0.308605 -51.00000 0.12144 0.12463 = 0.09905 -0.00775 0.03003 -0.00573 AFIX 3 H19A 2 0.438735 -0.163382 0.330235 -51.00000 -1.50000 H19B 2 0.470095 -0.178942 0.314575 -51.00000 -1.50000 H19C 2 0.431595 -0.204462 0.305295 -51.00000 -1.50000 AFIX 0 PART 0 C01A 1 0.559077 0.108760 0.382243 11.00000 0.04486 0.06240 = 0.04610 0.00214 0.00958 -0.00274 C01B 1 0.532477 0.135147 0.386477 11.00000 0.04304 0.06365 = 0.04920 0.00315 0.00667 -0.00764 C01D 1 0.496274 0.029668 0.345791 11.00000 0.04549 0.06397 = 0.03855 -0.00005 0.00768 0.00279 C01E 1 0.310054 0.211853 0.206224 11.00000 0.04135 0.05099 = 0.05090 -0.00496 0.00643 -0.00402 C01F 1 0.410088 -0.021869 0.269739 11.00000 0.03356 0.05592 = 0.05555 0.00268 0.00448 -0.00246 C01G 1 0.535222 0.039246 0.356559 11.00000 0.04199 0.07238 = 0.03791 -0.00140 0.00843 0.00431 C01H 1 0.388291 0.269283 0.326533 11.00000 0.03624 0.05772 = 0.04310 -0.00678 -0.00123 -0.00350 C01I 1 0.328734 0.176406 0.203366 11.00000 0.05663 0.05632 = 0.04555 0.00386 0.00961 0.00082 C01J 1 0.401495 0.509270 0.231994 11.00000 0.03127 0.08297 = 0.04538 0.00343 0.00092 -0.00378 C01K 1 0.543186 0.162053 0.418607 11.00000 0.04478 0.06755 = 0.04068 0.00223 0.00524 -0.00664 C01L 1 0.367684 0.056537 0.188102 11.00000 0.04182 0.06171 = 0.04279 -0.00617 -0.00264 -0.00480 C01M 1 0.500000 0.448420 0.250000 10.50000 0.02994 0.07073 = 0.05878 0.00000 -0.00453 0.00000 C01N 1 0.443006 -0.019177 0.344058 11.00000 0.04555 0.06111 = 0.04944 0.00720 0.01181 -0.00280 AFIX 23 H01A 2 0.440941 -0.035975 0.365287 11.00000 -1.20000 H01B 2 0.427659 0.005740 0.341684 11.00000 -1.20000 AFIX 0 C01O 1 0.290820 0.163176 0.317095 11.00000 0.05019 0.06142 = 0.05564 -0.01019 0.01528 -0.00112 C01P 1 0.341666 0.085986 0.168036 11.00000 0.04932 0.05885 = 0.04981 -0.00991 0.00103 -0.00070 C01Q 1 0.497726 0.183762 0.451699 11.00000 0.04914 0.05913 = 0.04617 0.00402 0.00654 -0.00675 C01R 1 0.294665 0.208895 0.266850 11.00000 0.04182 0.05517 = 0.05042 -0.01474 0.00752 -0.00203 C01S 1 0.285423 0.346408 0.233337 11.00000 0.03606 0.06363 = 0.05102 -0.01764 0.00098 -0.00925 C01U 1 0.286593 0.231274 0.170738 11.00000 0.04900 0.06468 = 0.05561 -0.00711 -0.00002 0.00371 AFIX 43 H01U 2 0.273012 0.255113 0.171944 11.00000 -1.20000 AFIX 0 C01V 1 0.299793 0.388648 0.371466 11.00000 0.05810 0.05362 = 0.05825 -0.00860 0.01322 0.00039 C01X 1 0.311828 0.182245 0.298073 11.00000 0.03637 0.05646 = 0.05039 -0.01126 0.00524 0.00021 C01Y 1 0.459379 0.194161 0.442417 11.00000 0.04921 0.06626 = 0.03732 0.00008 0.00131 -0.00572 C01Z 1 0.289907 0.373676 0.333922 11.00000 0.05525 0.05331 = 0.06379 -0.00951 0.01922 -0.00504 PART 2 C26 1 0.377246 -0.166320 0.253509 -51.00000 0.11586 0.08847 = 0.10564 -0.00079 0.04482 -0.01375 AFIX 137 H26A 2 0.375735 -0.195674 0.256917 -51.00000 -1.50000 H26B 2 0.364554 -0.159494 0.225562 -51.00000 -1.50000 H26C 2 0.364461 -0.152096 0.268205 -51.00000 -1.50000 AFIX 0 PART 0 C02A 1 0.367400 0.185762 0.446456 11.00000 0.05937 0.06838 = 0.04996 -0.00034 0.01824 -0.00607 PART 2 C2A 1 0.288195 0.450659 0.043888 -21.00000 0.10630 0.24973 = 0.10007 0.06271 0.02166 0.08059 AFIX 137 H2AA 2 0.306080 0.471772 0.059149 -21.00000 -1.50000 H2AB 2 0.264350 0.452583 0.048156 -21.00000 -1.50000 H2AC 2 0.282548 0.454384 0.015906 -21.00000 -1.50000 AFIX 0 PART 0 C02B 1 0.398463 0.500399 0.194049 11.00000 0.03190 0.08915 = 0.05390 0.00340 0.00511 -0.00117 C02C 1 0.518617 0.168611 0.489708 11.00000 0.05480 0.07301 = 0.04797 0.00595 0.00623 -0.00582 AFIX 43 H02C 2 0.544342 0.159986 0.496447 11.00000 -1.20000 AFIX 0 C02D 1 0.286257 0.358300 0.197752 11.00000 0.04238 0.06882 = 0.04989 -0.01779 0.00495 -0.00851 C02E 1 0.398419 -0.041666 0.233891 11.00000 0.04422 0.05128 = 0.06580 0.00370 0.00676 -0.00328 C02F 1 0.394823 0.356009 0.403617 11.00000 0.05879 0.06138 = 0.05092 -0.01439 0.00212 -0.01794 C02G 1 0.303036 0.174635 0.445535 11.00000 0.05955 0.07365 = 0.06253 -0.00289 0.02551 -0.01122 C02H 1 0.355050 0.129334 0.166585 11.00000 0.06181 0.05910 = 0.04633 -0.00043 0.01123 0.00024 AFIX 23 H02A 2 0.379790 0.133364 0.189250 11.00000 -1.20000 H02B 2 0.359989 0.132416 0.142419 11.00000 -1.20000 AFIX 0 C02I 1 0.417291 -0.106418 0.269320 11.00000 0.05726 0.05375 = 0.07330 0.00727 0.00447 0.00373 C02J 1 0.318246 0.150141 0.390776 11.00000 0.05971 0.06555 = 0.05199 -0.00410 0.02165 -0.00684 C02K 1 0.401800 -0.083804 0.234373 11.00000 0.05842 0.07218 = 0.05625 -0.00240 -0.00070 -0.00135 AFIX 43 H02K 2 0.393261 -0.097854 0.210018 11.00000 -1.20000 AFIX 0 C02L 1 0.596422 0.108582 0.411109 11.00000 0.04190 0.07273 = 0.05141 0.00579 0.00846 0.00401 AFIX 43 H02L 2 0.614657 0.090475 0.408288 11.00000 -1.20000 AFIX 0 C02M 1 0.552752 -0.026954 0.388059 11.00000 0.04794 0.07229 = 0.04731 0.00492 0.00927 0.00833 C02N 1 0.390665 0.546830 0.241985 11.00000 0.03807 0.08400 = 0.06013 -0.00040 0.00840 -0.00390 C02O 1 0.547693 0.079636 0.347424 11.00000 0.03646 0.08400 = 0.04775 0.00172 0.00889 0.00102 AFIX 23 H02D 2 0.526490 0.091761 0.324689 11.00000 -1.20000 H02E 2 0.569819 0.075797 0.339971 11.00000 -1.20000 AFIX 0 C02P 1 0.251940 0.172425 0.303270 11.00000 0.04425 0.07871 = 0.07452 -0.02169 0.02210 -0.01237 AFIX 43 H02P 2 0.237059 0.159389 0.315331 11.00000 -1.20000 AFIX 0 C02Q 1 0.462452 0.556742 0.329034 11.00000 0.06723 0.06874 = 0.04626 -0.00045 0.00444 -0.01781 C02R 1 0.229846 0.350541 0.331930 11.00000 0.04975 0.07232 = 0.06128 0.00132 0.01239 -0.00055 AFIX 43 H02R 2 0.205694 0.337862 0.318332 11.00000 -1.20000 AFIX 0 C02S 1 0.249352 0.329301 0.276214 11.00000 0.04894 0.07438 = 0.05921 -0.01354 0.01049 -0.01636 AFIX 23 H02F 2 0.268195 0.306809 0.283933 11.00000 -1.20000 H02G 2 0.223584 0.316749 0.267302 11.00000 -1.20000 AFIX 0 C02T 1 0.392354 0.556892 0.282515 11.00000 0.05132 0.07526 = 0.06134 -0.00181 0.01509 -0.00581 AFIX 23 H02H 2 0.390823 0.531429 0.296006 11.00000 -1.20000 H02I 2 0.369874 0.573785 0.279852 11.00000 -1.20000 AFIX 0 C02U 1 0.233477 0.199549 0.272907 11.00000 0.03913 0.07239 = 0.06876 -0.00936 0.00644 0.00293 C02V 1 0.238245 0.365705 0.369638 11.00000 0.06657 0.06015 = 0.06128 0.00365 0.01790 0.00456 C18 1 0.220160 0.383077 0.177207 11.00000 0.04502 0.09769 = 0.05432 -0.01000 0.00732 -0.00290 C02X 1 0.339689 0.189326 0.462987 11.00000 0.06518 0.06923 = 0.05056 0.00237 0.02154 -0.00441 AFIX 43 H02X 2 0.346939 0.202677 0.487598 11.00000 -1.20000 AFIX 0 C02Y 1 0.388432 -0.018578 0.195875 11.00000 0.05995 0.05993 = 0.04885 -0.00250 -0.00255 0.00081 AFIX 23 H02J 2 0.380586 -0.038916 0.174468 11.00000 -1.20000 H02M 2 0.412494 -0.006108 0.196726 11.00000 -1.20000 AFIX 0 C02Z 1 0.513732 -0.034847 0.376481 11.00000 0.05472 0.06657 = 0.04797 0.00672 0.01509 0.00205 AFIX 43 H02Z 2 0.506291 -0.060276 0.383320 11.00000 -1.20000 AFIX 0 PART 2 C20 1 0.435081 -0.166460 0.238955 -51.00000 0.07269 0.08369 = 0.11456 0.00556 0.03169 0.00046 AFIX 137 H20A 2 0.453721 -0.147053 0.236778 -51.00000 -1.50000 H20B 2 0.412996 -0.168273 0.213712 -51.00000 -1.50000 H20C 2 0.447148 -0.193214 0.246047 -51.00000 -1.50000 AFIX 0 PART 0 C03B 1 0.364203 0.405325 0.184683 11.00000 0.04948 0.08745 = 0.05211 -0.00940 0.01337 0.00142 C03C 1 0.307063 0.132501 0.350034 11.00000 0.05218 0.06943 = 0.05985 -0.00337 0.02084 -0.00635 AFIX 23 H03A 2 0.287745 0.110914 0.346146 11.00000 -1.20000 H03B 2 0.329972 0.119704 0.348337 11.00000 -1.20000 AFIX 0 C03D 1 0.409914 0.460012 0.183116 11.00000 0.03731 0.09059 = 0.04940 0.00557 0.00741 -0.00133 AFIX 23 H03C 2 0.428105 0.446664 0.207228 11.00000 -1.20000 H03D 2 0.423521 0.464638 0.165536 11.00000 -1.20000 AFIX 0 C03E 1 0.383797 0.530505 0.165180 11.00000 0.04284 0.10657 = 0.04706 0.00704 0.00373 0.00745 AFIX 43 H03E 2 0.381968 0.525167 0.139305 11.00000 -1.20000 AFIX 0 C03F 1 0.429358 0.579722 0.307843 11.00000 0.05884 0.06549 = 0.05426 -0.00104 0.00296 -0.00469 C03G 1 0.333079 0.378874 0.165497 11.00000 0.03963 0.09148 = 0.05468 -0.00572 0.00945 0.00179 C03H 1 0.305126 0.183420 0.133542 11.00000 0.06795 0.06927 = 0.04468 -0.00582 0.00242 0.00591 AFIX 43 H03H 2 0.304503 0.174830 0.108825 11.00000 -1.20000 AFIX 0 C03I 1 0.369059 0.375571 0.416453 11.00000 0.06811 0.06426 = 0.05564 -0.02002 0.01079 -0.01700 C03J 1 0.450501 0.307345 0.415943 11.00000 0.06126 0.06880 = 0.05078 -0.00358 -0.00615 -0.01720 AFIX 23 H03F 2 0.440519 0.307768 0.386891 11.00000 -1.20000 H03G 2 0.452025 0.278600 0.424209 11.00000 -1.20000 AFIX 0 C03L 1 0.581000 0.160668 0.445737 11.00000 0.04846 0.08102 = 0.04592 -0.00163 0.00217 -0.00125 AFIX 43 H03L 2 0.588850 0.179329 0.467011 11.00000 -1.20000 AFIX 0 C03M 1 0.321107 0.347821 0.188579 11.00000 0.04494 0.08282 = 0.05531 -0.01010 0.00726 -0.00537 AFIX 23 H03I 2 0.343197 0.342988 0.213772 11.00000 -1.20000 H03J 2 0.315705 0.321972 0.173752 11.00000 -1.20000 AFIX 0 C03N 1 0.282813 0.216811 0.134648 11.00000 0.06584 0.08022 = 0.05017 -0.00160 -0.00370 0.01096 C03O 1 0.491175 0.325089 0.432279 11.00000 0.05612 0.06422 = 0.06473 0.00749 -0.00504 -0.00720 C03P 1 0.502922 0.165817 0.517775 11.00000 0.05890 0.08573 = 0.04486 0.01048 0.00518 -0.00885 C03Q 1 0.339929 0.405905 0.392832 11.00000 0.07012 0.06950 = 0.06482 -0.02091 0.02137 -0.02059 AFIX 23 H03K 2 0.348481 0.418058 0.373224 11.00000 -1.20000 H03M 2 0.338746 0.427928 0.410493 11.00000 -1.20000 AFIX 0 C03R 1 0.423119 0.320759 0.465848 11.00000 0.08682 0.07999 = 0.04399 -0.00751 -0.00180 -0.01673 AFIX 43 H03R 2 0.441603 0.302306 0.482611 11.00000 -1.20000 AFIX 0 C03S 1 0.376154 0.575414 0.211898 11.00000 0.04749 0.08381 = 0.05939 0.01197 0.00783 0.01497 AFIX 43 H03S 2 0.368779 0.601306 0.217808 11.00000 -1.20000 AFIX 0 C03T 1 0.372050 0.567396 0.173357 11.00000 0.04964 0.10007 = 0.06350 0.01658 0.01013 0.02371 C03U 1 0.465497 0.177514 0.507325 11.00000 0.06763 0.07979 = 0.04691 0.00056 0.01664 -0.01117 AFIX 43 H03U 2 0.454729 0.175757 0.526465 11.00000 -1.20000 AFIX 0 C03V 1 0.403799 0.210057 0.462101 11.00000 0.06069 0.08204 = 0.05110 -0.00813 0.01692 -0.00640 AFIX 23 H03N 2 0.400338 0.232794 0.443541 11.00000 -1.20000 H03O 2 0.405456 0.222266 0.487134 11.00000 -1.20000 AFIX 0 C03W 1 0.272439 0.179973 0.462501 11.00000 0.07231 0.08384 = 0.06850 -0.01002 0.03622 -0.01064 C03X 1 0.316097 0.380355 0.124770 11.00000 0.03810 0.11087 = 0.06081 -0.01034 0.00496 -0.00844 AFIX 43 H03X 2 0.295545 0.362206 0.111596 11.00000 -1.20000 AFIX 0 C03Y 1 0.582984 -0.058368 0.412206 11.00000 0.05723 0.08079 = 0.06600 0.00865 0.01210 0.01582 C03Z 1 0.648978 0.131552 0.474668 11.00000 0.04854 0.11225 = 0.06301 -0.00473 -0.00502 0.00711 PART 2 C47 1 0.255236 0.022786 0.106108 -41.00000 0.08217 0.07372 = 0.08608 -0.00117 0.00938 -0.00501 PART 0 C04A 1 0.576337 -0.097068 0.388236 11.00000 0.06367 0.08069 = 0.09802 0.00845 0.02816 0.01903 AFIX 137 H04A 2 0.549868 -0.106286 0.381120 11.00000 -1.50000 H04B 2 0.594139 -0.118093 0.403802 11.00000 -1.50000 H04C 2 0.580710 -0.091825 0.364303 11.00000 -1.50000 AFIX 0 C04B 1 0.190700 0.209363 0.260598 11.00000 0.04159 0.08201 = 0.11417 -0.00933 0.01949 -0.00331 C04C 1 0.371715 0.366207 0.454398 11.00000 0.10641 0.07697 = 0.05946 -0.02571 0.02739 -0.01641 AFIX 43 H04D 2 0.354565 0.379409 0.463561 11.00000 -1.20000 AFIX 0 C04D 1 0.500062 0.358485 0.415560 11.00000 0.05128 0.09000 = 0.07993 0.01596 -0.00899 0.00139 C04E 1 0.257718 0.238423 0.095628 11.00000 0.11880 0.10595 = 0.04972 -0.00369 -0.01647 0.04834 C04F 1 0.397715 0.338997 0.479199 11.00000 0.11337 0.09418 = 0.04702 -0.01499 0.01868 -0.01621 C04G 1 0.368935 0.068895 0.319297 11.00000 0.05398 0.08183 = 0.07680 0.01176 0.02235 0.00430 C5 1 0.534671 0.550079 0.363555 11.00000 0.07353 0.07135 = 0.09294 0.01590 -0.02987 -0.02844 AFIX 23 H5A 2 0.536915 0.537436 0.340321 11.00000 -1.20000 H5B 2 0.556364 0.569314 0.374643 11.00000 -1.20000 AFIX 0 C04J 1 0.537552 0.371150 0.424890 11.00000 0.06261 0.06887 = 0.10517 0.01704 -0.00970 -0.01635 C04M 1 0.222956 0.378576 0.429262 11.00000 0.09977 0.09735 = 0.07407 0.00163 0.04083 0.00402 AFIX 137 H04E 2 0.228208 0.407591 0.428313 11.00000 -1.50000 H04F 2 0.246516 0.364642 0.446241 11.00000 -1.50000 H04G 2 0.203193 0.374896 0.439791 11.00000 -1.50000 AFIX 0 C04N 1 0.257220 0.138321 0.467563 11.00000 0.09243 0.11151 = 0.07793 -0.02019 0.04822 -0.03112 AFIX 137 H04H 2 0.278632 0.121254 0.484228 11.00000 -1.50000 H04I 2 0.244443 0.125470 0.441784 11.00000 -1.50000 H04J 2 0.238830 0.141540 0.479921 11.00000 -1.50000 AFIX 0 C04O 1 0.468258 0.061289 0.427022 11.00000 0.10139 0.08673 = 0.06381 0.00396 0.02961 -0.00789 AFIX 13 H04O 2 0.455632 0.035632 0.413728 11.00000 -1.20000 AFIX 0 C04P 1 0.306355 0.408792 0.057109 11.00000 0.06443 0.15121 = 0.05835 -0.00036 0.00395 -0.01875 C04Q 1 0.199322 0.316323 0.388994 11.00000 0.11649 0.07703 = 0.10015 0.00334 0.05984 -0.00623 AFIX 137 H04K 2 0.184312 0.312536 0.405027 11.00000 -1.50000 H04L 2 0.223085 0.300505 0.400189 11.00000 -1.50000 H04M 2 0.184296 0.307116 0.362105 11.00000 -1.50000 AFIX 0 C04R 1 0.433048 0.621117 0.307412 11.00000 0.08410 0.07591 = 0.07777 0.00623 -0.00357 -0.00280 AFIX 43 H04R 2 0.410871 0.637070 0.293811 11.00000 -1.20000 AFIX 0 C04S 1 0.289278 0.201518 0.502943 11.00000 0.08461 0.10665 = 0.07514 -0.01728 0.04670 -0.02099 AFIX 137 H04N 2 0.269573 0.203237 0.513775 11.00000 -1.50000 H04P 2 0.297647 0.228921 0.499710 11.00000 -1.50000 H04Q 2 0.311263 0.186025 0.520926 11.00000 -1.50000 AFIX 0 C04T 1 0.558206 0.319920 0.476804 11.00000 0.06768 0.07503 = 0.10613 0.02907 -0.02830 -0.01498 C04U 1 0.578173 -0.066475 0.450448 11.00000 0.07276 0.11331 = 0.07174 0.02395 0.01456 0.02508 AFIX 137 H04S 2 0.587625 -0.043106 0.468012 11.00000 -1.50000 H04T 2 0.592844 -0.090709 0.463087 11.00000 -1.50000 H04U 2 0.550953 -0.070828 0.444861 11.00000 -1.50000 AFIX 0 C04V 1 0.171749 0.384298 0.362561 11.00000 0.07890 0.09923 = 0.09451 0.01314 0.03979 0.02545 AFIX 137 H04V 2 0.176984 0.413512 0.364004 11.00000 -1.50000 H04W 2 0.151588 0.378763 0.372171 11.00000 -1.50000 H04X 2 0.163245 0.375207 0.335240 11.00000 -1.50000 AFIX 0 C04W 1 0.348164 0.585379 0.101148 11.00000 0.06864 0.13071 = 0.07425 0.03526 0.01116 0.01655 AFIX 137 H04Y 2 0.336345 0.607034 0.082037 11.00000 -1.50000 H 2 0.330918 0.561898 0.094954 11.00000 -1.50000 HA 2 0.372585 0.577415 0.099985 11.00000 -1.50000 AFIX 0 C04X 1 0.174845 0.236682 0.224877 11.00000 0.03783 0.08207 = 0.12196 0.00133 0.00211 0.01188 AFIX 137 H04Z 2 0.189134 0.262300 0.230416 11.00000 -1.50000 HB 2 0.147665 0.242178 0.218622 11.00000 -1.50000 HC 2 0.177477 0.223242 0.202481 11.00000 -1.50000 AFIX 0 C04Y 1 0.239242 0.205757 0.434261 11.00000 0.07440 0.12124 = 0.09075 -0.01484 0.04259 0.00311 AFIX 137 H04 2 0.228302 0.192470 0.408522 11.00000 -1.50000 HD 2 0.248862 0.232674 0.431463 11.00000 -1.50000 HE 2 0.219383 0.208575 0.444781 11.00000 -1.50000 AFIX 0 C04Z 1 0.539064 0.106397 0.556871 11.00000 0.09109 0.11129 = 0.07996 0.03226 0.02447 0.01403 AFIX 137 H1 2 0.515556 0.090514 0.543959 11.00000 -1.50000 HF 2 0.553338 0.095746 0.583379 11.00000 -1.50000 HG 2 0.554997 0.104469 0.541596 11.00000 -1.50000 AFIX 0 PART 2 C21 1 0.231926 0.058571 0.083375 -41.00000 0.06236 0.10702 = 0.10115 0.00189 -0.02045 -0.01151 AFIX 137 H21A 2 0.247580 0.074981 0.073284 -41.00000 -1.50000 H21B 2 0.223969 0.075195 0.100766 -41.00000 -1.50000 H21C 2 0.209142 0.048701 0.061359 -41.00000 -1.50000 AFIX 0 PART 0 C05A 1 0.471150 0.686864 0.323406 11.00000 0.13134 0.07752 = 0.13170 0.02065 -0.03119 -0.03525 C05B 1 0.343696 0.032794 0.316884 11.00000 0.06615 0.09483 = 0.10388 0.00868 0.01975 -0.00575 AFIX 137 H05A 2 0.319800 0.042001 0.318507 11.00000 -1.50000 H05B 2 0.357101 0.014234 0.338690 11.00000 -1.50000 H05C 2 0.337775 0.018675 0.291886 11.00000 -1.50000 AFIX 0 PART 1 C05C 1 0.466288 -0.161461 0.291813 51.00000 0.08215 0.07807 = 0.07515 0.00728 0.01760 0.01781 AFIX 137 H05D 2 0.475728 -0.149378 0.318113 51.00000 -1.50000 H05E 2 0.480115 -0.149681 0.276902 51.00000 -1.50000 H05F 2 0.470529 -0.190858 0.294078 51.00000 -1.50000 AFIX 0 PART 0 C05D 1 0.445481 0.077543 0.447747 11.00000 0.10676 0.10409 = 0.08883 0.00786 0.04150 -0.00941 AFIX 137 H05G 2 0.444311 0.057456 0.466746 11.00000 -1.50000 H05H 2 0.419438 0.083562 0.428755 11.00000 -1.50000 H05I 2 0.457463 0.102478 0.461596 11.00000 -1.50000 AFIX 0 C17 1 0.153525 0.412011 0.160102 11.00000 0.07888 0.16811 = 0.08708 0.01242 0.02528 0.04604 AFIX 137 H17A 2 0.143850 0.386313 0.165910 11.00000 -1.50000 H17B 2 0.132610 0.426479 0.139496 11.00000 -1.50000 H17C 2 0.163520 0.428734 0.183897 11.00000 -1.50000 AFIX 0 C05F 1 0.184988 0.229547 0.294836 11.00000 0.05459 0.13131 = 0.14959 -0.00973 0.04471 0.01257 AFIX 137 H05J 2 0.192047 0.210499 0.316890 11.00000 -1.50000 H05K 2 0.158008 0.237372 0.286673 11.00000 -1.50000 H05L 2 0.201230 0.253767 0.302989 11.00000 -1.50000 AFIX 0 C05G 1 0.235529 0.207397 0.065644 11.00000 0.11541 0.14828 = 0.06341 -0.02415 -0.03658 0.05437 AFIX 137 H05M 2 0.253346 0.190536 0.058928 11.00000 -1.50000 H05N 2 0.217786 0.221151 0.041978 11.00000 -1.50000 H05O 2 0.220951 0.190225 0.076427 11.00000 -1.50000 AFIX 0 C05H 1 0.308146 0.481676 0.234295 11.00000 0.06596 0.13269 = 0.12709 -0.00997 0.02941 0.00478 AFIX 13 H05P 2 0.320110 0.505893 0.250892 11.00000 -1.20000 AFIX 0 C05I 1 0.509483 0.051474 0.452021 11.00000 0.11909 0.10575 = 0.06555 0.02063 0.01729 0.02187 AFIX 137 H05Q 2 0.523343 0.076550 0.463335 11.00000 -1.50000 H05R 2 0.521316 0.038444 0.435804 11.00000 -1.50000 H05S 2 0.510653 0.033032 0.473214 11.00000 -1.50000 AFIX 0 C05K 1 0.391536 0.468271 0.348740 11.00000 0.09315 0.13943 = 0.06131 0.01295 0.01718 0.01003 C05M 1 0.398683 0.328576 0.520132 11.00000 0.23876 0.12761 = 0.06506 0.00170 0.07042 0.01417 C05N 1 0.655839 0.157669 0.509703 11.00000 0.07812 0.19302 = 0.07678 -0.01603 -0.01972 -0.00563 AFIX 137 H05T 2 0.637460 0.150573 0.521261 11.00000 -1.50000 H05U 2 0.652531 0.186240 0.501702 11.00000 -1.50000 H05V 2 0.682032 0.153347 0.529157 11.00000 -1.50000 AFIX 0 C05O 1 0.382474 0.635667 0.151491 11.00000 0.19353 0.06720 = 0.10754 0.02284 0.02185 0.02192 AFIX 137 H05W 2 0.407701 0.626337 0.153455 11.00000 -1.50000 H05X 2 0.384877 0.647522 0.176613 11.00000 -1.50000 H05Y 2 0.372606 0.656185 0.130746 11.00000 -1.50000 AFIX 0 C05R 1 0.387826 0.508037 0.370438 11.00000 0.17153 0.09556 = 0.07638 -0.02130 0.05277 -0.01213 AFIX 137 H05Z 2 0.369869 0.526734 0.351417 11.00000 -1.50000 HH 2 0.413039 0.521011 0.382755 11.00000 -1.50000 HI 2 0.378256 0.501149 0.390665 11.00000 -1.50000 AFIX 0 C05V 1 0.279521 0.462908 0.250480 11.00000 0.09010 0.15598 = 0.16899 -0.02895 0.03833 0.00412 AFIX 137 H05 2 0.270492 0.436583 0.237907 11.00000 -1.50000 HJ 2 0.257576 0.481179 0.244734 11.00000 -1.50000 HK 2 0.292522 0.459177 0.278961 11.00000 -1.50000 AFIX 0 C05W 1 0.292669 0.495576 0.191169 11.00000 0.07911 0.17683 = 0.16658 0.04828 0.00899 0.00023 AFIX 137 H2 2 0.314021 0.505002 0.184775 11.00000 -1.50000 HL 2 0.274334 0.517788 0.187242 11.00000 -1.50000 HM 2 0.279793 0.472795 0.174014 11.00000 -1.50000 AFIX 0 C05X 1 0.654674 0.088424 0.494498 11.00000 0.09101 0.16681 = 0.13913 0.06260 -0.01719 0.00456 AFIX 137 H3 2 0.678455 0.088208 0.518254 11.00000 -1.50000 HN 2 0.656225 0.067869 0.476067 11.00000 -1.50000 HO 2 0.632888 0.082358 0.501512 11.00000 -1.50000 AFIX 0 C05Y 1 0.285719 0.259071 0.078405 11.00000 0.19103 0.12412 = 0.08894 0.03949 0.03453 0.03724 AFIX 137 H4 2 0.303882 0.276808 0.098374 11.00000 -1.50000 HP 2 0.270632 0.275143 0.055149 11.00000 -1.50000 HQ 2 0.299879 0.237973 0.071091 11.00000 -1.50000 AFIX 0 C05Z 1 0.454051 0.701019 0.280730 11.00000 0.10751 0.11065 = 0.14250 0.03322 -0.01715 -0.02335 AFIX 137 H5 2 0.463449 0.683645 0.264974 11.00000 -1.50000 HR 2 0.461725 0.729166 0.279253 11.00000 -1.50000 HS 2 0.425993 0.699339 0.270551 11.00000 -1.50000 AFIX 0 PART 2 C24 1 0.260208 0.000013 0.072135 -41.00000 0.08957 0.12644 = 0.10874 -0.01978 -0.01215 -0.00903 AFIX 137 H24A 2 0.240580 0.009114 0.047057 -41.00000 -1.50000 H24B 2 0.257461 -0.029225 0.075134 -41.00000 -1.50000 H24C 2 0.285748 0.005658 0.072594 -41.00000 -1.50000 AFIX 0 PART 0 C06A 1 0.424292 0.294858 0.540474 11.00000 0.29213 0.17787 = 0.05831 0.01277 0.05781 0.04925 AFIX 137 H06A 2 0.419375 0.286923 0.563547 11.00000 -1.50000 H06B 2 0.451070 0.303529 0.548830 11.00000 -1.50000 H06C 2 0.419481 0.271674 0.522588 11.00000 -1.50000 AFIX 0 C16 1 0.195368 0.443852 0.133192 11.00000 0.08641 0.17711 = 0.18636 0.09437 0.03622 0.03718 AFIX 137 H16A 2 0.172788 0.454870 0.111686 11.00000 -1.50000 H16B 2 0.216135 0.439855 0.124120 11.00000 -1.50000 H16C 2 0.203770 0.462899 0.155308 11.00000 -1.50000 AFIX 0 C06H 1 0.356059 0.311326 0.512389 11.00000 0.20244 0.34533 = 0.10866 -0.01679 0.05877 -0.17432 AFIX 137 H06D 2 0.351148 0.286672 0.496345 11.00000 -1.50000 H06E 2 0.336798 0.331919 0.498567 11.00000 -1.50000 H06F 2 0.354582 0.305008 0.537595 11.00000 -1.50000 AFIX 0 PART 1 C06L 1 0.324992 0.439826 0.038795 21.00000 0.11611 0.15948 = 0.05247 0.00628 0.00366 -0.03445 AFIX 137 H06G 2 0.308667 0.443294 0.010869 21.00000 -1.50000 H06H 2 0.350304 0.429936 0.041577 21.00000 -1.50000 H06I 2 0.327830 0.465941 0.052319 21.00000 -1.50000 AFIX 0 C51 1 0.616881 0.280390 0.491221 31.00000 0.10349 0.08952 = 0.12884 0.02325 -0.02751 -0.02440 AFIX 137 H51A 2 0.639594 0.267653 0.511152 31.00000 -1.50000 H51B 2 0.624940 0.301980 0.477947 31.00000 -1.50000 H51C 2 0.602150 0.259963 0.471924 31.00000 -1.50000 AFIX 0 PART 2 C43 1 0.238109 -0.004497 0.123955 -41.00000 0.07071 0.08994 = 0.10917 0.01590 0.01396 -0.01505 AFIX 137 H43A 2 0.242156 0.005369 0.150250 -41.00000 -1.50000 H43B 2 0.249811 -0.031380 0.126045 -41.00000 -1.50000 H43C 2 0.210515 -0.006350 0.107913 -41.00000 -1.50000 AFIX 0 PART 1 C22 1 0.220435 0.057745 0.113657 41.00000 0.04056 0.09263 = 0.17638 -0.00727 -0.00789 0.00639 AFIX 137 H22A 2 0.230712 0.076712 0.099885 41.00000 -1.50000 H22B 2 0.218636 0.071344 0.136387 41.00000 -1.50000 H22C 2 0.194862 0.048691 0.095779 41.00000 -1.50000 AFIX 0 C34 1 0.246705 0.021611 0.127365 41.00000 0.05904 0.06806 = 0.08958 -0.00056 0.00873 -0.00243 C30 1 0.243211 -0.005720 0.093490 41.00000 0.07061 0.08331 = 0.10662 -0.01080 -0.00475 -0.00398 AFIX 137 H30A 2 0.217019 -0.016455 0.081472 41.00000 -1.50000 H30B 2 0.261410 -0.028262 0.103085 41.00000 -1.50000 H30C 2 0.248932 0.009789 0.073892 41.00000 -1.50000 AFIX 0 C35 1 0.317882 0.005267 0.164766 41.00000 0.04226 0.04508 = 0.05268 -0.00664 -0.00094 -0.00269 AFIX 43 H35 2 0.310735 -0.022529 0.163004 41.00000 -1.20000 AFIX 0 C27 1 0.289051 0.033531 0.149227 41.00000 0.05506 0.06123 = 0.08812 -0.00746 0.01676 -0.00525 C13 1 0.300895 0.074463 0.149783 41.00000 0.03344 0.06214 = 0.05716 -0.00329 0.00459 0.00453 AFIX 43 H13 2 0.282107 0.094858 0.138125 41.00000 -1.20000 AFIX 0 PART 0 C014 1 0.500000 0.040084 0.250000 10.50000 0.03852 0.05855 = 0.03182 0.00000 0.00219 0.00000 C015 1 0.500000 0.085842 0.250000 10.50000 0.03466 0.05969 = 0.03177 0.00000 0.00320 0.00000 C016 1 0.359619 0.269103 0.346411 11.00000 0.03789 0.05724 = 0.04149 -0.01376 0.00638 -0.01168 C017 1 0.500000 0.495199 0.250000 10.50000 0.02648 0.06313 = 0.06405 0.00000 -0.00572 0.00000 C018 1 0.426335 -0.042601 0.305658 11.00000 0.03785 0.06334 = 0.05891 0.00348 0.01131 -0.00568 PART 2 C48 1 0.574421 0.303712 0.547274 -31.00000 0.10324 0.11335 = 0.12111 0.01374 -0.02287 0.00850 AFIX 137 H48A 2 0.592479 0.289756 0.570625 -31.00000 -1.50000 H48B 2 0.549063 0.291030 0.538978 -31.00000 -1.50000 H48C 2 0.572625 0.332347 0.553496 -31.00000 -1.50000 AFIX 0 C50 1 0.595515 0.260856 0.513023 -31.00000 0.08540 0.08521 = 0.09264 0.00792 0.00451 0.00294 AFIX 137 H50A 2 0.591073 0.252186 0.486275 -31.00000 -1.50000 H50B 2 0.578122 0.246113 0.522110 -31.00000 -1.50000 H50C 2 0.622156 0.255056 0.530557 -31.00000 -1.50000 AFIX 0 PART 0 C020 1 0.255381 0.353208 0.313382 11.00000 0.05400 0.06245 = 0.05639 -0.00813 0.01386 -0.00220 C021 1 0.252059 0.349504 0.241026 11.00000 0.04629 0.07126 = 0.05414 -0.02012 0.01012 -0.01272 PART 2 C52 1 0.624188 0.323859 0.531765 -31.00000 0.07150 0.08858 = 0.09378 0.00679 -0.01308 -0.01565 AFIX 137 H52A 2 0.639026 0.312889 0.558014 -31.00000 -1.50000 H52B 2 0.617779 0.352307 0.533994 -31.00000 -1.50000 H52C 2 0.639446 0.322090 0.515782 -31.00000 -1.50000 AFIX 0 PART 1 C8 1 0.569929 0.455011 0.448538 11.00000 0.11733 0.10336 = 0.09196 0.01139 -0.01041 -0.00919 AFIX 43 H8 2 0.579106 0.433968 0.467510 11.00000 -1.20000 AFIX 0 PART 0 C022 1 0.428838 -0.084385 0.304492 11.00000 0.04564 0.06521 = 0.06113 0.00983 0.00341 -0.00255 AFIX 43 H022 2 0.438843 -0.098847 0.328629 11.00000 -1.20000 AFIX 0 C023 1 0.442370 0.191908 0.469881 11.00000 0.05948 0.07159 = 0.04658 -0.00448 0.01262 -0.00938 PART 1 C2 1 0.548614 0.444735 0.411278 11.00000 0.09958 0.08823 = 0.08088 0.00560 -0.02569 -0.03908 PART 0 C23 1 0.588990 0.300514 0.513198 11.00000 0.08769 0.10389 = 0.12021 0.02359 -0.02307 -0.01745 C024 1 0.328282 0.162156 0.167180 11.00000 0.05247 0.05883 = 0.04785 0.00296 0.00759 -0.00071 C025 1 0.485038 -0.007366 0.355378 11.00000 0.04151 0.06992 = 0.03955 0.00480 0.00756 0.00704 PART 1 C25 1 0.265041 0.422756 0.047610 21.00000 0.05369 0.21847 = 0.09219 0.01392 -0.00491 -0.02614 AFIX 137 H25A 2 0.265433 0.449233 0.059812 21.00000 -1.50000 H25B 2 0.252114 0.402912 0.057880 21.00000 -1.50000 H25C 2 0.251192 0.425040 0.019073 21.00000 -1.50000 AFIX 0 PART 0 C026 1 0.515484 0.192352 0.422252 11.00000 0.04833 0.06437 = 0.04522 0.00422 0.00558 0.00095 AFIX 23 H02N 2 0.494337 0.195443 0.396055 11.00000 -1.20000 H02O 2 0.528820 0.218833 0.429127 11.00000 -1.20000 AFIX 0 PART 1 C49 1 0.580908 0.263963 0.524130 31.00000 0.08131 0.09050 = 0.09986 0.02096 -0.03468 -0.00349 AFIX 137 H49A 2 0.563168 0.249439 0.500993 31.00000 -1.50000 H49B 2 0.569006 0.267516 0.543063 31.00000 -1.50000 H49C 2 0.604657 0.248283 0.536305 31.00000 -1.50000 AFIX 0 PART 0 C027 1 0.562400 0.009895 0.377030 11.00000 0.04082 0.07530 = 0.05227 -0.00106 0.00687 0.00922 AFIX 43 H027 2 0.588765 0.015662 0.383635 11.00000 -1.20000 AFIX 0 PART 1 C12 1 0.615548 0.470596 0.530331 11.00000 0.13074 0.25003 = 0.07632 0.00098 -0.00803 0.05248 AFIX 137 H12A 2 0.592403 0.454708 0.526091 11.00000 -1.50000 H12B 2 0.626941 0.479890 0.557668 11.00000 -1.50000 H12C 2 0.634084 0.453656 0.524842 11.00000 -1.50000 AFIX 0 PART 0 C028 1 0.355388 0.164988 0.410655 11.00000 0.05376 0.06657 = 0.05214 -0.00046 0.02335 -0.00489 C28 1 0.677332 0.136596 0.457724 11.00000 0.05831 0.30979 = 0.08406 0.01878 0.00148 -0.04071 AFIX 137 H28A 2 0.676441 0.164537 0.448333 11.00000 -1.50000 H28B 2 0.671702 0.117759 0.435674 11.00000 -1.50000 H28C 2 0.702968 0.130894 0.477740 11.00000 -1.50000 AFIX 0 C029 1 0.316257 0.230052 0.245274 11.00000 0.04214 0.05926 = 0.05202 -0.00799 0.00539 -0.00397 AFIX 23 H02Q 2 0.308263 0.258875 0.241333 11.00000 -1.20000 H02S 2 0.344048 0.229371 0.262073 11.00000 -1.20000 AFIX 0 PART 2 C29 1 0.334901 0.402055 0.038042 -21.00000 0.06198 0.13361 = 0.04964 -0.01422 0.00823 -0.00736 AFIX 137 H29A 2 0.321649 0.404646 0.009462 -21.00000 -1.50000 H29B 2 0.346007 0.374824 0.044577 -21.00000 -1.50000 H29C 2 0.355388 0.422367 0.047837 -21.00000 -1.50000 AFIX 0 PART 1 C10 1 0.604985 0.507246 0.502906 11.00000 0.09360 0.16400 = 0.10549 -0.00580 0.00497 -0.00958 PART 0 C030 1 0.220356 0.368656 0.212556 11.00000 0.04342 0.08421 = 0.06060 -0.01677 0.01177 -0.00628 AFIX 43 H030 2 0.197842 0.371985 0.217598 11.00000 -1.20000 AFIX 0 C031 1 0.292738 0.154667 0.408536 11.00000 0.05811 0.08110 = 0.05509 -0.00468 0.02280 -0.00765 AFIX 43 H031 2 0.267479 0.144177 0.395782 11.00000 -1.20000 AFIX 0 PART 2 C31 1 0.276449 0.373303 0.039730 -21.00000 0.07039 0.14361 = 0.05113 -0.01744 0.00326 -0.03453 AFIX 137 H31A 2 0.259660 0.371761 0.054106 -21.00000 -1.50000 H31B 2 0.290166 0.347538 0.042405 -21.00000 -1.50000 H31C 2 0.260949 0.378572 0.011887 -21.00000 -1.50000 AFIX 0 PART 1 C32 1 0.310393 0.368001 0.040873 21.00000 0.19089 0.14068 = 0.08284 -0.01486 0.05751 -0.00677 AFIX 137 H32A 2 0.301244 0.369721 0.012207 21.00000 -1.50000 H32B 2 0.295127 0.347900 0.047880 21.00000 -1.50000 H32C 2 0.337438 0.359820 0.051958 21.00000 -1.50000 AFIX 0 PART 0 C032 1 0.253396 0.376953 0.170328 11.00000 0.04269 0.09833 = 0.04203 -0.01119 0.00110 -0.00632 AFIX 43 H032 2 0.253735 0.385793 0.146067 11.00000 -1.20000 AFIX 0 C033 1 0.357739 0.014836 0.183325 11.00000 0.04990 0.05972 = 0.05488 0.00028 -0.00634 0.00533 PART 1 C4 1 0.541287 0.516764 0.393679 11.00000 0.11586 0.08511 = 0.07859 0.01233 -0.04826 -0.04236 PART 0 C034 1 0.273527 0.384443 0.388270 11.00000 0.06824 0.06519 = 0.05639 -0.00568 0.01736 0.00155 AFIX 43 H034 2 0.279906 0.394926 0.413970 11.00000 -1.20000 AFIX 0 C035 1 0.607803 0.133526 0.443371 11.00000 0.04838 0.08203 = 0.04926 -0.00347 -0.00015 -0.00113 PART 1 C6 1 0.565135 0.524144 0.430921 11.00000 0.11915 0.10042 = 0.09279 0.00104 -0.00983 -0.01620 AFIX 43 H6 2 0.573215 0.551368 0.437879 11.00000 -1.20000 AFIX 0 PART 0 C036 1 0.422541 0.328578 0.428318 11.00000 0.06123 0.06964 = 0.04751 -0.00638 -0.00233 -0.01247 PART 1 C7 1 0.579177 0.494152 0.460712 11.00000 0.10735 0.10543 = 0.08359 -0.00807 -0.00500 -0.01174 PART 0 C037 1 0.376447 0.431727 0.162878 11.00000 0.03989 0.08952 = 0.05344 -0.00121 0.00630 0.00650 C038 1 0.255307 0.217532 0.254765 11.00000 0.04154 0.06546 = 0.05939 -0.00485 0.00463 0.00119 AFIX 43 H038 2 0.243434 0.236037 0.233773 11.00000 -1.20000 AFIX 0 PART 1 C9 1 0.580139 0.536068 0.520339 11.00000 0.11062 0.11188 = 0.09945 -0.01701 0.01184 -0.00100 AFIX 137 H9A 2 0.555406 0.523136 0.515475 11.00000 -1.50000 H9B 2 0.575752 0.562569 0.507286 11.00000 -1.50000 H9C 2 0.594410 0.539724 0.548675 11.00000 -1.50000 AFIX 0 PART 0 C039 1 0.209059 0.361064 0.388468 11.00000 0.07666 0.06848 = 0.07121 0.01188 0.03149 0.00886 C040 1 0.528711 0.150395 0.559466 11.00000 0.06713 0.10216 = 0.05967 0.01946 0.01364 -0.00504 PART 1 C40 1 0.235215 -0.004474 0.154679 41.00000 0.05340 0.11161 = 0.15027 -0.02749 0.02698 -0.02985 AFIX 137 H40A 2 0.240853 0.010060 0.179419 41.00000 -1.50000 H40B 2 0.249697 -0.029965 0.159991 41.00000 -1.50000 H40C 2 0.207674 -0.010363 0.142269 41.00000 -1.50000 AFIX 0 C11 1 0.641257 0.526010 0.503869 11.00000 0.08834 0.18576 = 0.11348 -0.04760 0.00076 -0.00502 AFIX 137 H11A 2 0.656675 0.535576 0.530532 11.00000 -1.50000 H11B 2 0.634991 0.548975 0.485591 11.00000 -1.50000 H11C 2 0.655868 0.505772 0.496114 11.00000 -1.50000 AFIX 0 PART 0 C041 1 0.497995 0.575388 0.348425 11.00000 0.06939 0.08108 = 0.05187 0.01113 -0.02065 -0.01790 C042 1 0.327239 0.406509 0.102364 11.00000 0.04504 0.13727 = 0.05335 -0.00336 -0.00050 -0.01149 PART 2 C42 1 0.325111 0.005992 0.150776 -41.00000 0.08181 0.06852 = 0.08807 -0.00426 0.02160 -0.00515 AFIX 43 H42 2 0.321616 -0.020135 0.139029 -41.00000 -1.20000 AFIX 0 PART 0 C043 1 0.623695 -0.043920 0.421835 11.00000 0.05732 0.09823 = 0.08026 0.01377 0.00760 0.02159 AFIX 137 H7 2 0.627350 -0.039386 0.397405 11.00000 -1.50000 HT 2 0.641879 -0.064548 0.437610 11.00000 -1.50000 HU 2 0.628147 -0.018494 0.436707 11.00000 -1.50000 AFIX 0 PART 1 C33 1 0.614387 0.331072 0.538070 31.00000 0.09904 0.10584 = 0.09160 0.00184 -0.02643 -0.00605 AFIX 137 H33A 2 0.636458 0.317878 0.558464 31.00000 -1.50000 H33B 2 0.600568 0.347300 0.550430 31.00000 -1.50000 H33C 2 0.623355 0.348758 0.522183 31.00000 -1.50000 AFIX 0 PART 0 C44 1 0.233681 0.270348 0.101987 11.00000 0.19467 0.15608 = 0.06434 -0.00047 -0.02064 0.09826 AFIX 137 H44A 2 0.214478 0.257932 0.110073 11.00000 -1.50000 H44B 2 0.220701 0.285525 0.077537 11.00000 -1.50000 H44C 2 0.249848 0.288858 0.122588 11.00000 -1.50000 AFIX 0 C044 1 0.421991 -0.152549 0.269829 11.00000 0.08617 0.06098 = 0.07540 0.00876 0.00514 0.00061 PART 2 C45 1 0.296416 0.036869 0.134831 -41.00000 0.03596 0.05196 = 0.06276 0.01944 -0.02836 -0.00972 PART 0 C15 1 0.185185 0.403564 0.146270 11.00000 0.04909 0.14504 = 0.05674 0.00390 0.00694 0.01431 PART 2 C46 1 0.309618 0.075649 0.139910 -41.00000 0.05520 0.05466 = 0.06756 0.00936 0.01460 0.00571 AFIX 43 H46 2 0.294801 0.095944 0.122181 -41.00000 -1.20000 AFIX 0 PART 0 C046 1 0.520226 0.306212 0.463013 11.00000 0.07033 0.06162 = 0.07461 0.00285 -0.01407 -0.01016 AFIX 43 H046 2 0.514276 0.283301 0.475128 11.00000 -1.20000 AFIX 0 C3 1 0.534622 0.475773 0.384048 11.00000 0.07121 0.07961 = 0.07822 0.01874 -0.03015 -0.03159 C049 1 0.358140 0.431887 0.122143 11.00000 0.03971 0.12182 = 0.05457 -0.00014 0.00542 -0.00514 AFIX 43 H049 2 0.366981 0.449810 0.107444 11.00000 -1.20000 AFIX 0 C050 1 0.468464 0.640675 0.326377 11.00000 0.09956 0.07409 = 0.08818 0.00311 -0.02756 -0.01370 C1 1 0.547089 0.402603 0.400568 11.00000 0.04747 0.10261 = 0.11730 0.03358 -0.01059 -0.01136 AFIX 23 H1A 2 0.572362 0.395383 0.400411 11.00000 -1.20000 H1B 2 0.527962 0.399975 0.373203 11.00000 -1.20000 AFIX 0 C052 1 0.508814 0.154162 0.587785 11.00000 0.10245 0.13974 = 0.05022 0.02202 0.01773 0.00527 AFIX 137 H9 2 0.485698 0.137212 0.578583 11.00000 -1.50000 HV 2 0.501644 0.182541 0.589038 11.00000 -1.50000 HW 2 0.526278 0.145160 0.613982 11.00000 -1.50000 AFIX 0 C053 1 0.168467 0.168310 0.250236 11.00000 0.04337 0.10321 = 0.16057 0.01095 0.01123 -0.01066 AFIX 137 H10 2 0.170985 0.156364 0.227153 11.00000 -1.50000 HX 2 0.141281 0.173119 0.244505 11.00000 -1.50000 HY 2 0.179166 0.149650 0.272540 11.00000 -1.50000 AFIX 0 C054 1 0.355298 0.600412 0.141788 11.00000 0.09025 0.11883 = 0.08318 0.03264 0.02768 0.05493 C055 1 0.565841 0.350904 0.455914 11.00000 0.05742 0.07604 = 0.12165 0.02465 -0.02474 -0.01501 AFIX 43 H055 2 0.591802 0.358877 0.463067 11.00000 -1.20000 AFIX 0 C056 1 0.499823 0.617361 0.346949 11.00000 0.09592 0.06977 = 0.09346 0.00987 -0.03307 -0.02423 AFIX 43 H056 2 0.523754 0.630393 0.360744 11.00000 -1.20000 AFIX 0 C058 1 0.564779 0.177066 0.576179 11.00000 0.09625 0.13976 = 0.05144 0.01833 -0.00475 -0.02263 AFIX 137 H11 2 0.581936 0.166574 0.601894 11.00000 -1.50000 HZ 2 0.557380 0.204986 0.579077 11.00000 -1.50000 H12 2 0.578044 0.176662 0.558233 11.00000 -1.50000 AFIX 0 C060 1 0.446675 0.704737 0.344814 11.00000 0.32252 0.09948 = 0.15249 -0.03105 0.10681 -0.00793 AFIX 137 H06J 2 0.446597 0.734424 0.343153 11.00000 -1.50000 H06K 2 0.457713 0.696446 0.372465 11.00000 -1.50000 H06L 2 0.420300 0.694599 0.332309 11.00000 -1.50000 AFIX 0 C062 1 0.315827 0.612283 0.141531 11.00000 0.11514 0.24342 = 0.11933 0.08434 0.04279 0.11668 AFIX 137 H06M 2 0.303756 0.632652 0.121067 11.00000 -1.50000 H06N 2 0.319268 0.623551 0.167184 11.00000 -1.50000 H06O 2 0.299401 0.588180 0.136179 11.00000 -1.50000 AFIX 0 PART 1 C063 1 0.401859 -0.172488 0.294633 51.00000 0.07543 0.06656 = 0.15735 0.00299 0.01229 -0.01103 AFIX 137 H06P 2 0.404295 -0.202064 0.294007 51.00000 -1.50000 H06Q 2 0.374627 -0.165031 0.283686 51.00000 -1.50000 H06R 2 0.413958 -0.162942 0.321847 51.00000 -1.50000 AFIX 0 PART 0 C14 1 0.512477 0.702187 0.340696 11.00000 0.15630 0.09067 = 0.17544 0.01672 -0.03589 -0.04744 AFIX 137 H14A 2 0.528152 0.685632 0.330749 11.00000 -1.50000 H14B 2 0.522695 0.700216 0.369411 11.00000 -1.50000 H14C 2 0.513126 0.730555 0.333034 11.00000 -1.50000 AFIX 0 PART 1 C066 1 0.407488 -0.170751 0.229708 51.00000 0.17510 0.04504 = 0.10992 -0.00914 -0.02218 0.00378 AFIX 137 H06S 2 0.423193 -0.161227 0.215827 51.00000 -1.50000 H06T 2 0.380741 -0.162581 0.215091 51.00000 -1.50000 H06U 2 0.409004 -0.200402 0.231849 51.00000 -1.50000 AFIX 0 PART 0 C53 1 0.170561 0.377692 0.110826 11.00000 0.12592 0.20397 = 0.10430 -0.03887 -0.01762 0.07023 AFIX 137 H53A 2 0.160968 0.352104 0.116963 11.00000 -1.50000 H53B 2 0.191353 0.372035 0.102158 11.00000 -1.50000 H53C 2 0.149664 0.391776 0.089849 11.00000 -1.50000 AFIX 0 C068 1 0.403247 0.364126 0.544081 11.00000 0.25891 0.14591 = 0.07739 -0.04097 0.08154 -0.05490 AFIX 137 H06V 2 0.402866 0.356292 0.569436 11.00000 -1.50000 H06W 2 0.382197 0.383102 0.530748 11.00000 -1.50000 H06X 2 0.427787 0.377211 0.548380 11.00000 -1.50000 AFIX 0 HKLF 4 REM znd1_0m_a.res in C2/c REM R1 = 0.0839 for 23541 Fo > 4sig(Fo) and 0.0993 for all 30587 data REM 2322 parameters refined using 286 restraints END WGHT 0.1586 95.5483 REM Highest difference peak 1.384, deepest hole -0.887, 1-sigma level 0.082 Q1 1 0.5412 0.4647 0.4611 11.00000 0.05 1.38 Q2 1 0.5341 0.5327 0.4386 11.00000 0.05 1.36 Q3 1 0.3547 0.4595 0.2738 11.00000 0.05 1.19 Q4 1 0.4000 0.4103 0.2650 11.00000 0.05 1.16 Q5 1 0.5435 0.5024 0.4692 11.00000 0.05 1.09 Q6 1 0.3693 0.1201 0.2858 11.00000 0.05 1.07 Q7 1 0.6679 0.1794 0.4699 11.00000 0.05 0.98 Q8 1 0.4493 0.4297 0.3986 11.00000 0.05 0.80 Q9 1 0.3330 0.1018 0.2579 11.00000 0.05 0.74 Q10 1 0.6732 0.0959 0.4612 11.00000 0.05 0.70 Q11 1 0.4490 0.3498 0.5502 11.00000 0.05 0.66 Q12 1 0.4377 0.0783 0.3733 11.00000 0.05 0.63 Q13 1 0.3721 0.1682 0.2467 11.00000 0.05 0.62 Q14 1 0.4702 0.3602 0.3647 11.00000 0.05 0.60 Q15 1 0.2117 0.2367 0.1077 11.00000 0.05 0.59 Q16 1 0.1921 0.4139 0.1114 11.00000 0.05 0.58 Q17 1 0.3049 0.3013 0.4800 11.00000 0.05 0.56 Q18 1 0.5302 0.4543 0.4246 11.00000 0.05 0.56 Q19 1 0.3604 0.3219 0.3112 11.00000 0.05 0.52 Q20 1 0.6202 0.2707 0.4751 11.00000 0.05 0.51 ; _shelx_res_checksum 87509 _shelx_fab_file ; -42 0 14 4.7047 2.8543 -42 0 16 -0.8072 -1.7767 -42 0 18 4.2673 0.3105 -42 2 15 -1.6167 1.2988 -42 2 16 1.1258 1.3706 -42 2 17 1.7717 -0.7700 -42 2 18 3.4899 -0.5854 -41 1 8 -1.2579 1.6112 -41 1 9 1.5501 -0.6206 -41 1 10 -4.4920 -2.0689 -41 1 11 0.6980 1.5589 -41 1 12 -5.6137 0.5956 -41 1 13 -3.9060 -1.1595 -41 1 14 -4.4853 0.1831 -41 1 15 -0.4922 -0.1735 -41 1 16 1.1097 -0.9152 -41 1 17 2.2032 -0.1446 -41 1 18 4.8057 1.6019 -41 1 19 -0.4079 0.3859 -41 1 20 0.3946 -0.4164 -41 1 21 1.3579 -0.7118 -41 1 22 4.4513 -2.0573 -41 1 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-0.4087 0.6999 31 1 11 -3.8083 0.1756 31 1 12 -7.1720 -0.4055 31 1 13 -4.1190 0.4077 31 3 0 -9.7817 -0.3448 31 3 1 10.5273 1.1791 31 3 2 1.7798 0.9728 31 3 3 -3.9304 -0.9808 31 3 4 -0.7012 -1.0687 31 3 5 3.2539 0.1920 31 3 6 -2.1055 1.5287 31 3 7 -1.7954 -0.4606 31 3 8 3.8854 -0.7168 31 3 9 1.9044 -0.2026 31 3 10 -6.9070 1.0126 31 3 11 1.1300 -0.1324 31 3 12 -0.8406 -0.4906 31 3 13 8.9308 1.6167 31 5 0 10.3541 0.0553 31 5 1 -0.5182 -1.1429 31 5 2 0.1762 -0.7595 31 5 3 2.6080 1.1276 31 5 4 -3.4106 0.6785 31 5 5 -0.2611 -1.1519 31 5 6 0.1765 0.0523 31 5 7 -0.8819 0.1779 31 5 8 -8.3777 0.0471 31 5 9 4.0944 0.0954 31 5 10 -4.7494 -0.5430 31 5 11 2.0138 0.6142 31 5 12 6.0034 2.0156 31 5 13 -1.3910 -1.2786 31 7 0 -2.5670 0.0195 31 7 1 -2.2024 0.4193 31 7 2 0.9719 -0.2849 31 7 3 -2.4463 -0.2734 31 7 4 3.3087 -0.2589 31 7 5 2.4417 0.3702 31 7 6 -7.5559 -0.1977 31 7 7 -4.4595 -0.2437 31 7 8 1.3930 0.2300 31 7 9 4.1847 -1.0204 31 7 10 1.9439 0.2009 31 7 11 3.4206 0.5915 31 7 12 -2.4346 -2.2585 31 9 0 6.5525 -0.1032 31 9 1 5.2777 -0.2168 31 9 2 2.5527 -0.0096 31 9 3 -5.0696 0.4242 31 9 4 -3.7926 0.5546 31 9 5 -5.5591 -0.1878 31 9 6 1.8980 0.6011 31 9 7 5.4235 0.3432 31 9 8 -3.2824 -1.0149 31 9 9 -2.4283 0.2110 31 9 10 -7.1670 0.0054 31 9 11 1.5468 -1.0844 31 11 0 -1.6137 -0.1946 31 11 1 -9.0720 -0.2825 31 11 2 1.8852 0.4203 31 11 3 3.4974 0.3997 31 11 4 -1.6461 -0.4576 31 11 5 2.9732 0.8119 31 11 6 -2.7955 0.4167 31 11 7 -3.3920 -0.0364 31 11 8 -1.7541 -0.2009 31 11 9 7.3576 0.3957 31 11 10 3.4774 -0.2450 31 11 11 -7.8081 -0.3958 31 13 0 2.1726 0.2013 31 13 1 -3.0622 0.0381 31 13 2 4.4649 0.2464 31 13 3 -2.4797 0.5069 31 13 4 2.3045 -0.0627 31 13 5 -2.4009 -0.0737 31 13 6 3.8970 -0.2451 31 13 7 0.5137 0.7217 31 13 8 0.6106 -0.3028 31 13 9 0.1419 -0.1814 31 15 0 2.1477 -0.7019 31 15 1 -4.6399 -0.6819 31 15 2 5.5950 0.6635 31 15 3 -2.1542 -0.0381 31 15 4 3.9841 -0.5173 31 15 5 3.6509 1.3155 31 15 6 5.2080 0.9459 31 15 7 -2.0609 0.1864 31 15 8 2.6055 0.2790 31 17 0 -4.0060 0.0364 31 17 1 3.4606 0.6887 31 17 2 3.8301 -0.3041 31 17 3 -1.7634 -0.2248 31 17 4 5.7828 0.5360 31 17 5 0.7415 0.4728 31 17 6 -0.2699 -0.2554 31 19 0 5.2019 0.7102 31 19 1 1.8653 0.0230 31 19 2 -0.0974 -0.2892 31 19 3 -0.8739 0.1774 31 19 4 2.4412 -0.2807 31 21 0 -1.8868 0.0095 31 21 1 -4.4511 0.2195 32 0 0 0.1273 -1.9297 32 0 2 8.9754 1.3647 32 0 4 3.0966 -0.6697 32 0 6 -2.6515 -1.9006 32 0 8 2.5235 3.2130 32 0 10 -6.2002 -0.7046 32 0 12 -7.0126 -2.7995 32 2 0 7.6265 2.2477 32 2 1 2.6251 -0.0047 32 2 2 -6.7454 -2.0745 32 2 3 5.0436 -1.6440 32 2 4 2.5911 0.7753 32 2 5 1.1857 1.2839 32 2 6 3.0962 -1.2231 32 2 7 4.3996 -0.7043 32 2 8 -1.7127 -0.0435 32 2 9 -7.0922 0.1697 32 2 10 0.0394 0.3328 32 2 11 3.2134 0.1804 32 2 12 -0.5235 1.4645 32 4 0 -2.4562 -0.2163 32 4 1 -4.0840 0.4945 32 4 2 10.7636 0.9533 32 4 3 8.3049 0.7784 32 4 4 -4.0062 -1.2920 32 4 5 -1.7335 -1.9433 32 4 6 -3.6707 0.4109 32 4 7 0.7229 2.0350 32 4 8 0.3854 -0.3552 32 4 9 6.0665 -1.2112 32 4 10 -6.1995 1.5388 32 4 11 1.5146 -0.2548 32 6 0 3.7527 -0.1928 32 6 1 -1.4627 0.3866 32 6 2 3.6081 -0.1556 32 6 3 -0.7548 -0.6944 32 6 4 1.6398 0.3090 32 6 5 -0.1711 0.6587 32 6 6 2.5269 0.5925 32 6 7 4.5215 -0.2339 32 6 8 -4.9531 -1.0160 32 6 9 -2.7409 0.5204 32 6 10 2.9514 -0.1559 32 6 11 3.0589 -2.1897 32 8 0 5.6887 0.2595 32 8 1 -3.9172 0.3697 32 8 2 3.2221 0.2144 32 8 3 -0.0339 0.3298 32 8 4 3.4832 -0.7698 32 8 5 -6.7673 -0.0356 32 8 6 6.3557 0.7152 32 8 7 0.1709 -0.4384 32 8 8 -3.6704 -0.1384 32 8 9 1.4515 0.1612 32 8 10 -2.3451 -0.7158 32 10 0 -1.3845 -0.9538 32 10 1 -1.3729 0.2113 32 10 2 3.2911 0.4617 32 10 3 -6.4995 -0.6539 32 10 4 2.6170 0.4885 32 10 5 2.0818 0.2840 32 10 6 -4.8106 -0.1450 32 10 7 -3.3341 0.4125 32 10 8 6.0922 -0.2640 32 10 9 -2.2596 -0.3201 32 10 10 -5.0830 -0.3439 32 12 0 4.4365 0.3765 32 12 1 -3.7330 0.0536 32 12 2 -4.1426 -0.1047 32 12 3 -0.1200 0.0619 32 12 4 5.2502 -0.2146 32 12 5 -9.1706 -0.7566 32 12 6 0.8826 0.5062 32 12 7 -0.3710 -0.1036 32 12 8 -5.8321 -0.1192 32 14 0 1.1288 0.0197 32 14 1 -6.8348 0.4339 32 14 2 5.8265 0.0860 32 14 3 -0.9403 -0.1746 32 14 4 -0.6505 -0.0872 32 14 5 -2.2421 0.5260 32 14 6 4.5858 -0.0346 32 14 7 1.1354 -0.6810 32 16 0 3.7916 0.2639 32 16 1 7.2610 0.0056 32 16 2 3.7534 0.1894 32 16 3 0.4458 -0.9444 32 16 4 0.4321 -0.5336 32 16 5 1.2645 -0.0096 32 18 0 2.6324 -0.3427 32 18 1 -1.2367 0.2800 32 18 2 3.0291 -0.1573 32 18 3 -4.5569 -0.3985 32 20 0 1.6175 0.7043 32 20 1 2.0297 -0.3863 33 1 0 2.9326 -1.1341 33 1 1 -2.9764 0.7828 33 1 2 -0.6614 0.7039 33 1 3 2.9893 -0.2221 33 1 4 3.6392 0.6148 33 1 5 -4.9066 -0.0264 33 1 6 -0.5529 -4.0925 33 1 7 0.5638 -0.0264 33 1 8 -6.1433 3.8729 33 1 9 0.4573 1.2577 33 1 10 -1.4667 -0.9274 33 3 0 -0.6274 0.5421 33 3 1 3.4020 0.0550 33 3 2 4.2247 -0.2000 33 3 3 -1.1152 -1.2664 33 3 4 -1.1953 0.3129 33 3 5 1.1162 0.6413 33 3 6 -6.8894 0.4626 33 3 7 -0.7311 -0.4419 33 3 8 4.6594 0.5249 33 3 9 -2.5765 -0.2951 33 3 10 -2.7209 -1.0668 33 5 0 5.2134 0.1304 33 5 1 -3.5590 0.2637 33 5 2 -1.3979 -0.8332 33 5 3 -3.6536 0.3417 33 5 4 -1.0300 0.6986 33 5 5 -2.3519 -1.3896 33 5 6 3.1283 -1.3185 33 5 7 -0.7749 0.9524 33 5 8 -8.1798 -0.6158 33 5 9 4.1667 0.0533 33 5 10 2.4537 0.7138 33 7 0 -3.9081 -0.3898 33 7 1 -0.0814 0.1715 33 7 2 10.3656 0.1046 33 7 3 -3.9690 -0.2507 33 7 4 0.9259 0.2698 33 7 5 -2.3536 0.7257 33 7 6 2.6769 -0.1660 33 7 7 2.6148 -0.3145 33 7 8 3.5219 -0.3677 33 7 9 0.0696 0.4635 33 9 0 7.9390 0.5580 33 9 1 3.2008 0.6963 33 9 2 -3.7163 -0.4603 33 9 3 -1.6845 0.2878 33 9 4 5.9300 0.4783 33 9 5 -1.4525 -0.3667 33 9 6 2.4528 -0.0949 33 9 7 4.3676 -0.3917 33 9 8 -1.0275 -0.2188 33 11 0 -2.5108 0.1157 33 11 1 3.2745 -0.9423 33 11 2 2.5736 -0.3045 33 11 3 1.1935 0.2202 33 11 4 -3.9787 -0.2680 33 11 5 3.7252 0.5648 33 11 6 -0.6245 -0.4324 33 11 7 -1.9713 -0.4795 33 13 0 -2.3053 -0.0256 33 13 1 -1.2507 1.0887 33 13 2 1.5360 -0.2706 33 13 3 2.3006 -0.2148 33 13 4 5.7655 0.6867 33 13 5 1.0861 0.0739 33 13 6 -3.3352 -0.6970 33 15 0 9.2997 0.4810 33 15 1 2.2594 -0.7068 33 15 2 -1.8704 -1.4026 33 15 3 1.8155 0.0260 33 15 4 -3.5022 0.2658 33 15 5 -1.8859 0.8255 33 17 0 -0.3024 0.5654 33 17 1 2.3028 -0.4839 33 17 2 5.6278 0.5055 33 17 3 2.9234 1.2529 33 19 0 2.8270 -0.4662 34 0 0 -1.3312 -2.5528 34 0 2 11.7516 2.8874 34 0 4 5.4825 -3.8417 34 0 6 3.4205 2.5310 34 0 8 3.3359 1.7653 34 2 0 9.2213 0.4502 34 2 1 7.8156 -0.5865 34 2 2 -1.4567 -0.1815 34 2 3 -1.1606 -1.7567 34 2 4 1.6638 -0.1771 34 2 5 -3.3398 2.7124 34 2 6 3.1103 1.1371 34 2 7 -0.5496 -4.7327 34 2 8 -7.9950 -0.3620 34 2 9 0.7399 2.6666 34 4 0 -0.4847 -0.1058 34 4 1 -1.8447 0.9153 34 4 2 1.3078 0.0535 34 4 3 3.3960 -0.6689 34 4 4 4.6454 -0.4672 34 4 5 2.6500 0.1297 34 4 6 -5.8849 0.1015 34 4 7 -6.0944 0.1051 34 4 8 7.3650 2.0837 34 6 0 1.1036 0.2790 34 6 1 2.8666 -0.2845 34 6 2 3.2849 -0.4047 34 6 3 -7.6083 -0.0088 34 6 4 -2.4338 0.5319 34 6 5 -5.7004 -0.6421 34 6 6 1.9324 -0.4883 34 6 7 2.8007 0.6569 34 6 8 -2.7621 0.8629 34 8 0 2.0130 0.9847 34 8 1 -7.3889 0.0387 34 8 2 -3.7992 -0.1613 34 8 3 2.4772 0.5525 34 8 4 3.4472 0.3356 34 8 5 1.6905 -0.1740 34 8 6 1.2708 0.5474 34 8 7 0.6745 -0.1351 34 10 0 -2.8450 -0.4726 34 10 1 4.4053 -0.1258 34 10 2 1.5935 1.2244 34 10 3 -6.0736 -0.1227 34 10 4 2.5475 0.4223 34 10 5 1.2199 -0.3970 34 10 6 -4.5273 0.4251 34 12 0 3.5414 1.3280 34 12 1 -3.3284 -0.7267 34 12 2 -0.5256 -0.2516 34 12 3 2.4420 1.0426 34 12 4 1.9364 -0.0861 34 12 5 3.4315 -0.3339 34 14 0 0.3937 -1.0283 34 14 1 -1.6084 -0.6640 34 14 2 7.1843 0.9634 34 14 3 -5.4823 -0.0017 34 14 4 3.9793 0.7596 34 16 0 8.3944 0.5673 34 16 1 1.7400 0.2965 34 16 2 -1.5323 -0.5894 35 1 0 4.6048 -1.3414 35 1 1 0.5708 -1.2850 35 1 2 1.2659 1.9482 35 1 3 3.8036 1.9131 35 1 4 4.2138 0.0540 35 1 5 -2.1610 -1.6950 35 1 6 2.9220 -1.6878 35 1 7 -1.2527 2.3338 35 3 0 0.5109 1.3295 35 3 1 2.8151 -0.3253 35 3 2 1.2609 -1.4614 35 3 3 0.3398 0.0439 35 3 4 0.6800 -1.2005 35 3 5 -0.3639 0.0076 35 3 6 -3.5002 2.7623 35 3 7 1.3002 0.3765 35 5 0 8.4717 -0.2290 35 5 1 -0.3886 0.9596 35 5 2 0.7772 0.6351 35 5 3 -0.6335 -0.4436 35 5 4 -0.5321 -0.2009 35 5 5 2.9510 1.0870 35 5 6 2.6849 -1.0606 35 7 0 -2.5702 0.0311 35 7 1 -4.0094 -0.2874 35 7 2 3.4603 -0.1775 35 7 3 0.7094 -0.4107 35 7 4 -4.9961 0.6297 35 7 5 0.8281 0.7685 35 7 6 0.9834 -0.8643 35 9 0 5.9227 -0.4251 35 9 1 -0.7990 0.7809 35 9 2 -1.2102 0.4498 35 9 3 -1.2535 0.2504 35 9 4 3.2664 0.1182 35 9 5 -1.9921 0.2335 35 11 0 -2.4939 0.1254 35 11 1 -2.8684 -0.1876 35 11 2 2.2686 0.1728 35 11 3 0.1495 -0.0965 35 11 4 -1.7153 0.4197 35 13 0 0.6214 -0.7338 35 13 1 -2.3006 0.0529 35 13 2 1.4261 0.2943 35 15 0 1.3433 -0.4740 36 0 0 6.5045 -0.1688 36 0 2 3.2943 -1.1557 36 0 4 -0.2511 -1.1094 36 2 0 4.5523 0.1845 36 2 1 2.9473 -2.0729 36 2 2 7.5172 -0.1370 36 2 3 -0.8555 2.0653 36 2 4 0.8248 0.7131 36 2 5 -1.7060 -0.1025 36 4 0 3.3255 0.9976 36 4 1 -6.5150 0.1777 36 4 2 -1.2155 -0.6983 36 4 3 2.5882 -0.2563 36 4 4 1.1916 -0.0441 36 4 5 1.8401 -2.0310 36 6 0 0.8402 -0.1666 36 6 1 3.6354 0.0522 36 6 2 8.1512 0.2638 36 6 3 -5.9759 -0.1090 36 6 4 -2.8574 -2.2280 36 8 0 4.8139 0.6438 36 8 1 -10.6838 0.1524 36 8 2 2.9405 -0.0374 36 8 3 4.1532 -0.0885 36 8 4 0.9695 0.5506 36 10 0 3.4359 -0.7507 36 10 1 4.7088 -0.3060 36 10 2 0.9371 0.1606 36 12 0 1.2339 0.0658 36 12 1 -5.2038 0.4271 37 1 0 5.4891 -2.8864 37 1 1 -1.4548 0.9921 37 1 2 3.1844 3.0646 37 1 3 4.7453 -1.3872 37 3 0 -1.2476 2.4526 37 3 1 1.5408 -0.2507 37 3 2 5.7735 -2.6797 37 3 3 -1.5606 -0.6799 37 5 0 5.2982 -0.4045 37 5 1 -0.8649 -0.2052 37 5 2 -0.5831 1.1446 37 5 3 -3.5008 0.8601 37 7 0 -4.9263 0.2316 37 7 1 -1.6616 0.2076 37 7 2 4.0972 -0.7521 37 9 0 4.8748 0.8237 37 9 1 0.3578 0.0705 38 0 0 3.1285 -0.3400 38 2 0 1.0776 -0.4894 38 2 1 2.4040 -0.9972 38 4 0 5.2727 0.4179 38 4 1 -0.3980 0.0031 38 6 0 -2.4022 -0.0323 0 0 0 0.0 0.0 ; _shelx_fab_checksum 11971 _olex2_submission_special_instructions 'No special instructions were received' ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-1-HAc _audit_block_doi 10.5517/ccdc.csd.cc2bzp12 _database_code_depnum_ccdc_archive 'CCDC 2174434' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2022-05-23 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; # start Validation Reply Form _vrf_THETM01_Ti16L4-1-HAc ; PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5558 RESPONSE: A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data parameter ratio that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this. ; # end Validation Reply Form _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C198 H235 Na O46 Ti8' _chemical_formula_weight 3757.04 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.1116 0.0924 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3611 1.4673 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 2/c' _space_group_name_Hall '-C 2yc' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 39.095(9) _cell_length_b 33.277(15) _cell_length_c 37.714(16) _cell_angle_alpha 90 _cell_angle_beta 114.888(9) _cell_angle_gamma 90 _cell_volume 44508(30) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9728 _cell_measurement_theta_min 2.39 _cell_measurement_theta_max 47.47 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.121 _exptl_crystal_F_000 15824 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.300 _exptl_absorpt_coefficient_mu 1.848 _shelx_estimated_absorpt_T_min 0.458 _shelx_estimated_absorpt_T_max 0.607 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.432 _exptl_absorpt_correction_T_max 0.574 _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1310 before and 0.0752 after correction. The Ratio of minimum to maximum transmission is 0.7529. The \l/2 correction factor is Not present. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.34138 _diffrn_radiation_type GaK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 203543 _diffrn_reflns_av_unetI/netI 0.1154 _diffrn_reflns_av_R_equivalents 0.1502 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_h_max 43 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 2.347 _diffrn_reflns_theta_max 48.210 _diffrn_reflns_theta_full 53.594 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.790 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_Laue_measured_fraction_full 0.790 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_point_group_measured_fraction_full 0.790 _reflns_number_total 31825 _reflns_number_gt 16414 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1938P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 31825 _refine_ls_number_parameters 2396 _refine_ls_number_restraints 405 _refine_ls_R_factor_all 0.1607 _refine_ls_R_factor_gt 0.0962 _refine_ls_wR_factor_ref 0.3136 _refine_ls_wR_factor_gt 0.2642 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.046 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti01 Ti 0.35731(3) 0.33944(4) 0.30722(3) 0.0528(3) Uani 1 1 d . . . . . Ti02 Ti 0.46802(3) 0.46926(4) 0.30349(3) 0.0538(4) Uani 1 1 d . . . . . Ti03 Ti 0.43556(3) 0.05274(4) 0.26406(3) 0.0545(4) Uani 1 1 d . . . . . Ti04 Ti 0.38369(3) 0.13580(4) 0.28319(3) 0.0560(4) Uani 1 1 d . . . . . Ti05 Ti 0.43400(3) 0.38828(4) 0.34651(3) 0.0602(4) Uani 1 1 d . . . . . Ti06 Ti 0.40462(3) 0.18512(4) 0.36120(3) 0.0555(4) Uani 1 1 d . . . . . Ti07 Ti 0.38787(3) 0.42618(4) 0.26662(3) 0.0601(4) Uani 1 1 d . . . . . Ti08 Ti 0.45502(3) 0.09790(4) 0.34519(4) 0.0615(4) Uani 1 1 d . . . . . Na0A Na 0.5000 0.15682(17) 0.2500 0.0984(16) Uani 1 2 d S T P . . Na0B Na 0.5000 0.36500(17) 0.2500 0.1023(16) Uani 1 2 d S T P . . O O 0.5533(2) 0.1670(2) 0.3076(2) 0.112(2) Uani 1 1 d . . . . . O0C O 0.38538(11) 0.38063(14) 0.29648(11) 0.0530(12) Uani 1 1 d . . . . . O0D O 0.41428(12) 0.47389(14) 0.25738(11) 0.0528(12) Uani 1 1 d . . . . . O0E O 0.47424(12) 0.09118(14) 0.25567(12) 0.0521(12) Uani 1 1 d . . . . . O00F O 0.48562(11) 0.50919(14) 0.27019(12) 0.0513(11) Uani 1 1 d . . . . . O00G O 0.34828(12) 0.29284(16) 0.34050(12) 0.0561(12) Uani 1 1 d . . . . . O00H O 0.35751(12) 0.16739(14) 0.30974(12) 0.0574(12) Uani 1 1 d . . . . . O00I O 0.42390(11) 0.14468(13) 0.33909(12) 0.0511(11) Uani 1 1 d . . . . . O00J O 0.36708(12) 0.23048(15) 0.36228(12) 0.0561(12) Uani 1 1 d . . . . . O00K O 0.32386(12) 0.32219(14) 0.25863(12) 0.0542(12) Uani 1 1 d . . . . . O00L O 0.40339(11) 0.05717(13) 0.21239(12) 0.0541(12) Uani 1 1 d . . . . . O00M O 0.45741(12) 0.51241(15) 0.32584(12) 0.0534(12) Uani 1 1 d . . . . . O00N O 0.39983(12) 0.35709(14) 0.36361(12) 0.0571(12) Uani 1 1 d . . . . . O00O O 0.42184(11) 0.09760(13) 0.28616(12) 0.0527(12) Uani 1 1 d . . . . . O00P O 0.39370(12) 0.29359(15) 0.30566(13) 0.0556(12) Uani 1 1 d . . . . . O00Q O 0.41365(13) 0.23193(16) 0.32840(13) 0.0584(12) Uani 1 1 d . . . . . O00R O 0.32232(12) 0.36806(14) 0.31542(12) 0.0546(12) Uani 1 1 d . . . . . O00S O 0.44117(11) 0.42579(14) 0.31191(12) 0.0539(12) Uani 1 1 d . . . . . O00T O 0.47213(12) 0.04998(14) 0.32488(12) 0.0582(12) Uani 1 1 d . . . . . O00U O 0.51532(12) 0.46317(14) 0.34313(11) 0.0573(12) Uani 1 1 d . . . . . O00V O 0.48571(11) 0.43011(14) 0.26993(12) 0.0537(12) Uani 1 1 d . . . . . O00W O 0.41121(12) 0.01004(16) 0.27159(12) 0.0588(13) Uani 1 1 d . . . . . O00X O 0.38917(13) 0.15620(15) 0.39153(12) 0.0597(13) Uani 1 1 d . . . . . O00Y O 0.49950(12) 0.12446(15) 0.35788(13) 0.0672(14) Uani 1 1 d . . . . . O00Z O 0.44642(12) 0.20425(15) 0.40252(13) 0.0642(13) Uani 1 1 d . . . . . O1 O 0.47406(17) 0.0817(2) 0.39845(16) 0.0979(19) Uani 1 1 d . U . . . O01A O 0.33683(16) 0.44383(19) 0.23722(16) 0.0867(17) Uani 1 1 d . . . . . O01X O 0.4595(2) 0.3360(3) 0.2736(2) 0.139(3) Uani 1 1 d . . . . . O02A O 0.4669(2) 0.1858(2) 0.2818(2) 0.119(2) Uani 1 1 d . . . . . O3 O 0.4673(4) 0.0274(4) 0.4317(4) 0.230(4) Uani 1 1 d . U . . . O03F O 0.4100(2) 0.3193(2) 0.2022(2) 0.123(2) Uani 1 1 d . . . . . O09 O 0.47386(12) 0.01271(14) 0.25655(12) 0.0577(12) Uani 1 1 d . . . . . O010 O 0.35956(13) 0.08749(16) 0.29457(14) 0.0640(13) Uani 1 1 d . . . . . O011 O 0.40633(15) 0.17977(16) 0.26632(14) 0.0672(14) Uani 1 1 d . . . . . O012 O 0.40959(14) 0.06234(15) 0.34516(14) 0.0675(14) Uani 1 1 d . . . . . O013 O 0.34626(13) 0.14064(15) 0.23517(12) 0.0641(13) Uani 1 1 d . . . . . O014 O 0.38321(14) 0.40205(16) 0.22270(12) 0.0699(14) Uani 1 1 d . . . . . O015 O 0.41797(15) 0.43708(17) 0.36768(14) 0.0725(15) Uani 1 1 d . . . . . O016 O 0.47606(14) 0.38357(17) 0.39180(14) 0.0772(16) Uani 1 1 d . . . . . O017 O 0.45592(15) 0.34476(17) 0.32961(17) 0.0748(15) Uani 1 1 d . . . . . O018 O 0.37692(15) 0.46181(17) 0.30777(16) 0.0808(16) Uani 1 1 d . . . . . O029 O 0.4513(2) 0.3545(2) 0.18894(19) 0.109(2) Uani 1 1 d . . . . . O037 O 0.5316(2) 0.2082(2) 0.3396(2) 0.123(2) Uani 1 1 d . . . . . O057 O 0.3061(3) 0.5037(3) 0.2284(3) 0.178(4) Uani 1 1 d . . . . . C01B C 0.5000 0.4935(3) 0.2500 0.045(2) Uani 1 2 d S T P . . C01C C 0.39396(18) 0.2624(3) 0.32410(19) 0.0494(17) Uani 1 1 d . . . . . C01D C 0.5000 0.0297(3) 0.2500 0.055(3) Uani 1 2 d S T P . . C01E C 0.36725(19) 0.2618(2) 0.34457(19) 0.0518(18) Uani 1 1 d . . . . . C01F C 0.31182(18) 0.1999(2) 0.20558(19) 0.0556(18) Uani 1 1 d . . . . . C01G C 0.36355(19) 0.4029(2) 0.18214(19) 0.062(2) Uani 1 1 d . . . . . C01H C 0.37631(17) 0.4283(2) 0.16109(19) 0.0566(19) Uani 1 1 d . . . . . C01I C 0.2907(2) 0.3395(2) 0.2320(2) 0.060(2) Uani 1 1 d . . . . . C01J C 0.39823(18) 0.4964(2) 0.19206(19) 0.0575(19) Uani 1 1 d . . . . . C01K C 0.5000 0.4475(4) 0.2500 0.053(3) Uani 1 2 d S T P . . C01L C 0.55066(19) 0.4445(2) 0.4087(2) 0.061(2) Uani 1 1 d . . . . . C01M C 0.36692(18) 0.0458(2) 0.1889(2) 0.063(2) Uani 1 1 d . . . . . C01N C 0.32832(19) 0.1642(2) 0.2023(2) 0.059(2) Uani 1 1 d . . . . . C01O C 0.3192(2) 0.1722(2) 0.2986(2) 0.0581(19) Uani 1 1 d . . . . . C01P C 0.29084(18) 0.2219(2) 0.1704(2) 0.062(2) Uani 1 1 d . . . . . H01P H 0.2786 0.2462 0.1715 0.074 Uiso 1 1 calc R U . . . C01R C 0.40885(17) 0.4557(2) 0.18097(18) 0.0551(19) Uani 1 1 d . . . . . H01A H 0.4216 0.4602 0.1635 0.066 Uiso 1 1 calc R U . . . H01B H 0.4271 0.4424 0.2050 0.066 Uiso 1 1 calc R U . . . C01S C 0.40031(18) 0.5047(2) 0.22918(19) 0.0567(19) Uani 1 1 d . . . . . C01T C 0.33363(18) 0.3757(2) 0.16385(18) 0.0575(19) Uani 1 1 d . . . . . C01U C 0.2647(2) 0.3427(2) 0.31280(19) 0.0566(19) Uani 1 1 d . . . . . C01V C 0.34177(19) 0.0757(2) 0.16896(19) 0.060(2) Uani 1 1 d . . . . . C01W C 0.45814(19) 0.5524(2) 0.32628(18) 0.0549(18) Uani 1 1 d . . . . . C01Y C 0.31563(19) 0.3769(2) 0.12324(19) 0.065(2) Uani 1 1 d . . . . . H01Y H 0.2951 0.3591 0.1102 0.078 Uiso 1 1 calc R U . . . C01Z C 0.4028(2) 0.3512(2) 0.40160(19) 0.061(2) Uani 1 1 d . . . . . C02B C 0.32412(19) 0.3451(2) 0.18762(19) 0.063(2) Uani 1 1 d . . . . . H02A H 0.3466 0.3414 0.2126 0.075 Uiso 1 1 calc R U . . . H02B H 0.3193 0.3191 0.1735 0.075 Uiso 1 1 calc R U . . . C02C C 0.29953(18) 0.1982(2) 0.26757(18) 0.0520(18) Uani 1 1 d . . . . . C02D C 0.38938(19) 0.5413(2) 0.2383(2) 0.0590(19) Uani 1 1 d . . . . . C02E C 0.2591(2) 0.3419(3) 0.24040(19) 0.063(2) Uani 1 1 d . . . . . C02F C 0.39451(19) -0.0504(2) 0.2363(2) 0.062(2) Uani 1 1 d . . . . . C02G C 0.4071(2) -0.1136(2) 0.2728(2) 0.069(2) Uani 1 1 d . . . . . C02H C 0.26083(19) 0.2044(2) 0.2570(2) 0.063(2) Uani 1 1 d . . . . . H02H H 0.2472 0.2216 0.2355 0.076 Uiso 1 1 calc R U . . . C02I C 0.4671(2) 0.1882(2) 0.43913(19) 0.066(2) Uani 1 1 d . . . . . C02J C 0.5357(2) 0.1237(2) 0.3852(2) 0.063(2) Uani 1 1 d . . . . . C02K C 0.3736(2) 0.5641(3) 0.1708(2) 0.072(2) Uani 1 1 d . . . . . C02L C 0.2491(2) 0.3558(3) 0.3689(2) 0.068(2) Uani 1 1 d . . . . . C02M C 0.41018(18) -0.0300(2) 0.2714(2) 0.0537(18) Uani 1 1 d . . . . . C02N C 0.5775(2) 0.4952(3) 0.4597(2) 0.070(2) Uani 1 1 d . . . . . C02O C 0.2419(2) 0.1865(2) 0.2767(2) 0.067(2) Uani 1 1 d . . . . . C02P C 0.3899(2) 0.5517(2) 0.2777(2) 0.065(2) Uani 1 1 d . . . . . H02C H 0.3874 0.5265 0.2904 0.078 Uiso 1 1 calc R U . . . H02D H 0.3676 0.5685 0.2733 0.078 Uiso 1 1 calc R U . . . C02Q C 0.32924(18) 0.1519(2) 0.16772(19) 0.0546(18) Uani 1 1 d . . . . . C02R C 0.35681(18) 0.4275(2) 0.12002(19) 0.065(2) Uani 1 1 d . . . . . H02R H 0.3653 0.4446 0.1052 0.077 Uiso 1 1 calc R U . . . C02S C 0.4580(2) 0.3052(2) 0.4140(2) 0.071(2) Uani 1 1 d . . . . . H02E H 0.4471 0.3049 0.3851 0.086 Uiso 1 1 calc R U . . . H02F H 0.4605 0.2768 0.4228 0.086 Uiso 1 1 calc R U . . . C02T C 0.57242(19) 0.4554(3) 0.4484(2) 0.070(2) Uani 1 1 d . . . . . H02T H 0.5836 0.4350 0.4674 0.084 Uiso 1 1 calc R U . . . C02U C 0.31793(19) 0.2184(2) 0.24491(19) 0.0582(19) Uani 1 1 d . . . . . H02G H 0.3454 0.2192 0.2615 0.070 Uiso 1 1 calc R U . . . H02I H 0.3089 0.2465 0.2402 0.070 Uiso 1 1 calc R U . . . C02V C 0.3848(2) 0.5269(3) 0.1640(2) 0.068(2) Uani 1 1 d . . . . . H02V H 0.3832 0.5215 0.1387 0.081 Uiso 1 1 calc R U . . . C02W C 0.3852(2) -0.0289(2) 0.1981(2) 0.063(2) Uani 1 1 d . . . . . H02J H 0.3767 -0.0495 0.1773 0.076 Uiso 1 1 calc R U . . . H02K H 0.4092 -0.0178 0.1992 0.076 Uiso 1 1 calc R U . . . C02X C 0.54069(18) 0.5157(2) 0.39145(19) 0.062(2) Uani 1 1 d . . . . . C02Y C 0.42613(19) -0.0501(3) 0.3081(2) 0.064(2) Uani 1 1 d . . . . . C02Z C 0.2413(2) 0.3392(2) 0.3316(2) 0.067(2) Uani 1 1 d . . . . . H02Z H 0.2184 0.3248 0.3187 0.081 Uiso 1 1 calc R U . . . C03A C 0.3664(2) 0.1585(3) 0.4103(2) 0.071(2) Uani 1 1 d . . . . . C03B C 0.25672(19) 0.3203(2) 0.27505(19) 0.065(2) Uani 1 1 d . . . . . H03A H 0.2310 0.3089 0.2658 0.078 Uiso 1 1 calc R U . . . H03B H 0.2744 0.2973 0.2818 0.078 Uiso 1 1 calc R U . . . C03C C 0.3778(2) 0.3700(2) 0.41414(19) 0.064(2) Uani 1 1 d . . . . . C03D C 0.35654(19) 0.0048(2) 0.1847(2) 0.067(2) Uani 1 1 d . . . . . C03E C 0.5040(2) 0.1750(3) 0.4475(2) 0.072(2) Uani 1 1 d . . . . . C03G C 0.3545(2) 0.1176(2) 0.1678(2) 0.067(2) Uani 1 1 d . . . . . H03C H 0.3592 0.1203 0.1441 0.080 Uiso 1 1 calc R U . . . H03D H 0.3790 0.1213 0.1906 0.080 Uiso 1 1 calc R U . . . C03H C 0.4969(2) 0.3227(2) 0.42854(19) 0.066(2) Uani 1 1 d . . . . . C03I C 0.53666(19) 0.0295(3) 0.3543(2) 0.062(2) Uani 1 1 d . . . . . C03J C 0.5987(2) 0.0977(3) 0.4099(2) 0.077(2) Uani 1 1 d . . . . . H03J H 0.6165 0.0799 0.4073 0.092 Uiso 1 1 calc R U . . . C03K C 0.5053(2) 0.3584(3) 0.4141(2) 0.073(2) Uani 1 1 d . . . . . C03L C 0.3753(2) 0.0601(3) 0.3202(2) 0.068(2) Uani 1 1 d . . . . . C03M C 0.5286(2) 0.3016(3) 0.4558(2) 0.078(2) Uani 1 1 d . . . . . H03M H 0.5245 0.2776 0.4671 0.094 Uiso 1 1 calc R U . . . C03N C 0.5494(2) 0.0695(2) 0.3467(2) 0.067(2) Uani 1 1 d . . . . . H03E H 0.5285 0.0820 0.3241 0.081 Uiso 1 1 calc R U . . . H03F H 0.5707 0.0655 0.3395 0.081 Uiso 1 1 calc R U . . . C03O C 0.2831(2) 0.3753(2) 0.3870(2) 0.073(2) Uani 1 1 d . . . . . H03O H 0.2898 0.3860 0.4124 0.087 Uiso 1 1 calc R U . . . C03P C 0.6108(2) 0.1230(3) 0.4427(2) 0.081(3) Uani 1 1 d . . . . . C03Q C 0.4926(2) 0.5727(3) 0.3472(2) 0.068(2) Uani 1 1 d . . . . . C03R C 0.51994(19) 0.1830(2) 0.41852(19) 0.063(2) Uani 1 1 d . . . . . H03G H 0.5330 0.2093 0.4248 0.076 Uiso 1 1 calc R U . . . H03H H 0.4988 0.1853 0.3923 0.076 Uiso 1 1 calc R U . . . C03S C 0.4470(2) -0.0270(2) 0.3461(2) 0.069(2) Uani 1 1 d . . . . . H03I H 0.4469 -0.0431 0.3681 0.083 Uiso 1 1 calc R U . . . H03K H 0.4334 -0.0016 0.3450 0.083 Uiso 1 1 calc R U . . . C03T C 0.3310(2) 0.1407(2) 0.3922(2) 0.065(2) Uani 1 1 d . . . . . C03U C 0.4883(2) -0.0173(3) 0.3537(2) 0.066(2) Uani 1 1 d . . . . . C03V C 0.5421(2) 0.3700(2) 0.4206(2) 0.064(2) Uani 1 1 d . . . . . C03W C 0.5157(2) -0.0446(2) 0.3725(2) 0.073(2) Uani 1 1 d . . . . . H03W H 0.5084 -0.0697 0.3791 0.088 Uiso 1 1 calc R U . . . C03X C 0.53007(19) 0.5493(2) 0.3612(2) 0.069(2) Uani 1 1 d . . . . . H03L H 0.5312 0.5377 0.3376 0.083 Uiso 1 1 calc R U . . . H03N H 0.5505 0.5696 0.3715 0.083 Uiso 1 1 calc R U . . . C03Y C 0.56172(19) 0.5245(2) 0.4307(2) 0.067(2) Uani 1 1 d . . . . . H03Y H 0.5656 0.5519 0.4383 0.080 Uiso 1 1 calc R U . . . C03Z C 0.5846(2) 0.1502(3) 0.4435(2) 0.077(2) Uani 1 1 d . . . . . H03Z H 0.5927 0.1694 0.4641 0.092 Uiso 1 1 d R U . . . C17 C 0.2226(4) 0.3499(4) 0.3872(4) 0.128(2) Uani 1 1 d . U . . . C04B C 0.4324(3) 0.3186(3) 0.4640(2) 0.081(3) Uani 1 1 d . . . . . H04B H 0.4520 0.3018 0.4812 0.097 Uiso 1 1 calc R U . . . C04C C 0.4920(2) 0.6135(3) 0.3497(3) 0.086(3) Uani 1 1 d . . . . . H04C H 0.5149 0.6273 0.3647 0.104 Uiso 1 1 calc R U . . . C04D C 0.4085(3) 0.3347(3) 0.4770(2) 0.083(3) Uani 1 1 d . . . . . C04E C 0.5651(2) 0.3147(3) 0.4665(2) 0.082(3) Uani 1 1 d . . . . . C52 C 0.3067(4) 0.4026(5) 0.0563(3) 0.154(3) Uani 1 1 d . U . . . C04G C 0.4256(2) 0.6147(3) 0.3081(2) 0.082(3) Uani 1 1 d . . . . . H04G H 0.4030 0.6294 0.2943 0.099 Uiso 1 1 calc R U . . . C04H C 0.5639(2) -0.0002(3) 0.3733(2) 0.077(2) Uani 1 1 d . . . . . H04H H 0.5897 0.0055 0.3799 0.092 Uiso 1 1 calc R U . . . C04I C 0.3035(2) 0.0655(3) 0.1473(3) 0.089(3) Uani 1 1 d . . . . . H04I H 0.2860 0.0862 0.1343 0.107 Uiso 1 1 calc R U . . . C04J C 0.5540(2) -0.0379(3) 0.3826(3) 0.085(3) Uani 1 1 d . . . . . C04K C 0.3526(2) 0.0248(3) 0.3203(3) 0.088(3) Uani 1 1 d . . . . . H04A H 0.3319 0.0332 0.3268 0.132 Uiso 1 1 calc R U . . . H04D H 0.3686 0.0053 0.3397 0.132 Uiso 1 1 calc R U . . . H04E H 0.3422 0.0123 0.2943 0.132 Uiso 1 1 calc R U . . . C04L C 0.4591(3) 0.6356(3) 0.3311(3) 0.097(3) Uani 1 1 d . . . . . C04M C 0.3785(2) 0.1801(3) 0.4455(2) 0.074(2) Uani 1 1 d . . . . . C04O C 0.3085(3) 0.1426(3) 0.4123(2) 0.088(3) Uani 1 1 d . . . . . H04O H 0.2843 0.1303 0.4009 0.106 Uiso 1 1 calc R U . . . C04P C 0.1782(2) 0.1562(3) 0.2595(3) 0.098(3) Uani 1 1 d . . . . . H04F H 0.1807 0.1414 0.2382 0.147 Uiso 1 1 calc R U . . . H04J H 0.1515 0.1624 0.2521 0.147 Uiso 1 1 calc R U . . . H04K H 0.1879 0.1398 0.2833 0.147 Uiso 1 1 calc R U . . . C04Q C 0.3952(3) 0.4623(4) 0.3472(3) 0.092(3) Uani 1 1 d . . . . . C04R C 0.6025(2) 0.5082(3) 0.5022(2) 0.076(2) Uani 1 1 d . . . . . C04S C 0.4142(2) 0.2048(3) 0.4600(2) 0.091(3) Uani 1 1 d . . . . . H04L H 0.4096 0.2272 0.4413 0.109 Uiso 1 1 calc R U . . . H04M H 0.4174 0.2169 0.4852 0.109 Uiso 1 1 calc R U . . . C04T C 0.2670(3) 0.2324(3) 0.0952(2) 0.090(3) Uani 1 1 d . . . . . C1 C 0.6522(3) 0.1214(4) 0.4727(3) 0.133(3) Uani 1 1 d . U . . . C04V C 0.2269(2) 0.3804(3) 0.1795(2) 0.091(3) Uani 1 1 d . . . . . C04W C 0.5998(3) 0.2899(3) 0.4957(3) 0.112(4) Uani 1 1 d . . . . . C04X C 0.3186(2) -0.0040(3) 0.1627(2) 0.092(3) Uani 1 1 d . . . . . H04X H 0.3109 -0.0313 0.1596 0.110 Uiso 1 1 calc R U . . . C04Y C 0.5708(2) 0.3475(3) 0.4481(2) 0.075(2) Uani 1 1 d . . . . . H04Y H 0.5960 0.3554 0.4545 0.090 Uiso 1 1 calc R U . . . C04Z C 0.3545(3) 0.1800(3) 0.4643(2) 0.096(3) Uani 1 1 d . . . . . H04Z H 0.3625 0.1932 0.4889 0.116 Uiso 1 1 calc R U . . . C47 C 0.6233(3) -0.0572(4) 0.4108(4) 0.148(5) Uani 1 1 d . . . . . H47A H 0.6305 -0.0341 0.4285 0.223 Uiso 1 1 calc R U . . . H47B H 0.6242 -0.0497 0.3861 0.223 Uiso 1 1 calc R U . . . H47C H 0.6407 -0.0795 0.4228 0.223 Uiso 1 1 calc R U . . . C05A C 0.2908(2) 0.0265(3) 0.1444(3) 0.111(4) Uani 1 1 d . . . . . C05B C 0.4229(3) 0.3326(3) 0.1765(3) 0.097(3) Uani 1 1 d . . . . . C05C C 0.2418(3) 0.2034(3) 0.0634(2) 0.108(4) Uani 1 1 d . . . . . H05A H 0.2271 0.1870 0.0736 0.162 Uiso 1 1 calc R U . . . H05B H 0.2576 0.1858 0.0557 0.162 Uiso 1 1 calc R U . . . H05C H 0.2247 0.2187 0.0407 0.162 Uiso 1 1 calc R U . . . C5 C 0.3584(5) 0.5952(5) 0.1401(4) 0.172(3) Uani 1 1 d . U . . . C20 C 0.1928(3) 0.4042(5) 0.1518(3) 0.139(4) Uani 1 1 d . U . . . C05G C 0.5990(3) 0.2008(3) 0.3648(3) 0.113(3) Uani 1 1 d . . . . . H05D H 0.6125 0.1765 0.3780 0.169 Uiso 1 1 calc R U . . . H05E H 0.5965 0.2189 0.3841 0.169 Uiso 1 1 calc R U . . . H05F H 0.6131 0.2144 0.3520 0.169 Uiso 1 1 calc R U . . . C05H C 0.5603(3) 0.1895(4) 0.3345(3) 0.099(3) Uani 1 1 d . . . . . C05J C 0.4005(3) 0.3218(3) 0.1355(3) 0.122(4) Uani 1 1 d . . . . . H05G H 0.4068 0.2944 0.1308 0.183 Uiso 1 1 calc R U . . . H05H H 0.4061 0.3405 0.1186 0.183 Uiso 1 1 calc R U . . . H05I H 0.3736 0.3233 0.1296 0.183 Uiso 1 1 calc R U . . . C05K C 0.2433(4) 0.2651(4) 0.1012(3) 0.148(5) Uani 1 1 d . . . . . H05J H 0.2295 0.2793 0.0765 0.221 Uiso 1 1 calc R U . . . H05K H 0.2597 0.2841 0.1209 0.221 Uiso 1 1 calc R U . . . H05L H 0.2254 0.2532 0.1102 0.221 Uiso 1 1 calc R U . . . C05L C 0.6271(3) 0.3203(3) 0.5258(3) 0.147(5) Uani 1 1 d . . . . . H05M H 0.6169 0.3280 0.5445 0.220 Uiso 1 1 calc R U . . . H05N H 0.6297 0.3442 0.5120 0.220 Uiso 1 1 calc R U . . . H05O H 0.6518 0.3077 0.5398 0.220 Uiso 1 1 calc R U . . . C34 C 0.2916(4) 0.1654(5) 0.4682(4) 0.132(4) Uani 1 1 d . U . . . C05O C 0.5874(3) 0.2580(3) 0.5150(3) 0.147(5) Uani 1 1 d . . . . . H05P H 0.6095 0.2437 0.5339 0.221 Uiso 1 1 calc R U . . . H05Q H 0.5710 0.2390 0.4953 0.221 Uiso 1 1 calc R U . . . H05R H 0.5734 0.2701 0.5287 0.221 Uiso 1 1 calc R U . . . C22 C 0.1633(3) 0.4107(4) 0.1642(3) 0.119(4) Uani 1 1 d . U . . . H22A H 0.1503 0.3852 0.1632 0.178 Uiso 1 1 calc R U . . . H22B H 0.1453 0.4303 0.1469 0.178 Uiso 1 1 calc R U . . . H22C H 0.1741 0.4209 0.1911 0.178 Uiso 1 1 calc R U . . . C05Q C 0.4226(4) 0.2370(3) 0.2406(4) 0.139(5) Uani 1 1 d . . . . . H05S H 0.4098 0.2555 0.2512 0.208 Uiso 1 1 calc R U . . . H05T H 0.4059 0.2306 0.2134 0.208 Uiso 1 1 calc R U . . . H05U H 0.4457 0.2496 0.2417 0.208 Uiso 1 1 calc R U . . . C40 C 0.4110(4) 0.3245(4) 0.5189(3) 0.135(4) Uani 1 1 d . U . . . C05S C 0.2890(3) 0.4499(3) 0.2613(3) 0.106(3) Uani 1 1 d . . . . . H05V H 0.3054 0.4468 0.2892 0.159 Uiso 1 1 calc R U . . . H05W H 0.2801 0.4235 0.2496 0.159 Uiso 1 1 calc R U . . . H05X H 0.2674 0.4668 0.2580 0.159 Uiso 1 1 calc R U . . . C05U C 0.2967(4) 0.2511(3) 0.0825(3) 0.128(4) Uani 1 1 d . . . . . H05Y H 0.3127 0.2298 0.0799 0.192 Uiso 1 1 calc R U . . . H H 0.3123 0.2705 0.1023 0.192 Uiso 1 1 calc R U . . . HA H 0.2837 0.2649 0.0574 0.192 Uiso 1 1 calc R U . . . C05V C 0.6209(3) 0.2713(4) 0.4715(4) 0.152(5) Uani 1 1 d . . . . . H05Z H 0.6206 0.2908 0.4519 0.228 Uiso 1 1 calc R U . . . HB H 0.6080 0.2467 0.4585 0.228 Uiso 1 1 calc R U . . . HC H 0.6470 0.2651 0.4893 0.228 Uiso 1 1 calc R U . . . C4 C 0.2375(3) 0.3670(4) 0.4290(3) 0.130(2) Uani 1 1 d . U . . . H4A H 0.2597 0.3517 0.4462 0.195 Uiso 1 1 calc R U . . . H4B H 0.2178 0.3650 0.4385 0.195 Uiso 1 1 calc R U . . . H4C H 0.2445 0.3953 0.4288 0.195 Uiso 1 1 calc R U . . . C48 C 0.5849(3) -0.0696(4) 0.4033(4) 0.146(5) Uani 1 1 d . . . . . C06A C 0.4332(4) 0.2904(4) 0.5368(3) 0.152(6) Uani 1 1 d . . . . . H06A H 0.4349 0.2873 0.5633 0.228 Uiso 1 1 calc R U . . . H06B H 0.4586 0.2938 0.5381 0.228 Uiso 1 1 calc R U . . . H06C H 0.4216 0.2663 0.5215 0.228 Uiso 1 1 calc R U . . . C6 C 0.3561(4) 0.5834(4) 0.1010(4) 0.171(3) Uani 1 1 d . U . . . H6A H 0.3797 0.5704 0.1041 0.257 Uiso 1 1 calc R U . . . H6B H 0.3520 0.6074 0.0846 0.257 Uiso 1 1 calc R U . . . H6C H 0.3351 0.5647 0.0884 0.257 Uiso 1 1 calc R U . . . C7 C 0.3893(5) 0.6304(4) 0.1518(4) 0.176(3) Uani 1 1 d . U . . . H7A H 0.3826 0.6516 0.1658 0.264 Uiso 1 1 calc R U . . . H7B H 0.3900 0.6416 0.1281 0.264 Uiso 1 1 calc R U . . . H7C H 0.4141 0.6195 0.1687 0.264 Uiso 1 1 calc R U . . . C46 C 0.2085(4) 0.4550(4) 0.1571(4) 0.195(6) Uani 1 1 d D U . . . H46A H 0.2188 0.4627 0.1847 0.293 Uiso 1 1 d R U . . . H46B H 0.1870 0.4724 0.1420 0.293 Uiso 1 1 d R U . . . H46C H 0.2279 0.4579 0.1474 0.293 Uiso 1 1 d R U . . . C49 C 0.2239(3) 0.0499(4) 0.1058(5) 0.200(7) Uani 1 1 d . U . . . H49A H 0.2323 0.0722 0.1246 0.300 Uiso 1 1 calc R U . . . H49B H 0.1976 0.0436 0.0996 0.300 Uiso 1 1 calc R U . . . H49C H 0.2263 0.0578 0.0818 0.300 Uiso 1 1 calc R U . . . C21 C 0.2467(4) -0.0089(5) 0.0903(5) 0.193(7) Uani 1 1 d . U . . . H21A H 0.2650 0.0021 0.0814 0.290 Uiso 1 1 calc R U . . . H21B H 0.2213 -0.0074 0.0690 0.290 Uiso 1 1 calc R U . . . H21C H 0.2529 -0.0370 0.0981 0.290 Uiso 1 1 calc R U . . . C10 C 0.3880(3) 0.4991(3) 0.3669(3) 0.100(3) Uani 1 1 d . . . . . H10A H 0.3861 0.4910 0.3910 0.150 Uiso 1 1 calc R U . . . H10B H 0.3644 0.5119 0.3492 0.150 Uiso 1 1 calc R U . . . H10C H 0.4089 0.5182 0.3732 0.150 Uiso 1 1 calc R U . . . C11 C 0.2478(3) 0.0140(4) 0.1231(4) 0.125(4) Uani 1 1 d . U . . . C12 C 0.5000 0.0746(3) 0.2500 0.056(3) Uani 1 2 d S T P . . C53 C 0.2833(4) 0.3676(4) 0.0390(3) 0.157(3) Uani 1 1 d . U . . . H53A H 0.2660 0.3633 0.0513 0.236 Uiso 1 1 calc R U . . . H53B H 0.2994 0.3439 0.0431 0.236 Uiso 1 1 calc R U . . . H53C H 0.2688 0.3720 0.0109 0.236 Uiso 1 1 calc R U . . . C43 C 0.3671(5) 0.3079(5) 0.5096(4) 0.203(6) Uani 1 1 d . U . . . H43A H 0.3591 0.2884 0.4882 0.304 Uiso 1 1 calc R U . . . H43B H 0.3496 0.3307 0.5022 0.304 Uiso 1 1 calc R U . . . H43C H 0.3673 0.2951 0.5331 0.304 Uiso 1 1 calc R U . . . C3 C 0.6568(3) 0.1460(4) 0.5106(3) 0.137(3) Uani 1 1 d D U . . . H3A H 0.6502 0.1287 0.5278 0.206 Uiso 1 1 calc R U . . . H3B H 0.6401 0.1694 0.5029 0.206 Uiso 1 1 calc R U . . . H3C H 0.6830 0.1550 0.5245 0.206 Uiso 1 1 calc R U . . . C19 C 0.5108(4) 0.1535(5) 0.5119(3) 0.143(4) Uani 1 1 d D U . . . C50 C 0.2707(4) 0.4320(4) 0.0439(3) 0.160(3) Uani 1 1 d . U . . . H50A H 0.2563 0.4313 0.0154 0.240 Uiso 1 1 calc R U . . . H50B H 0.2793 0.4595 0.0522 0.240 Uiso 1 1 calc R U . . . H50C H 0.2547 0.4230 0.0565 0.240 Uiso 1 1 calc R U . . . C020 C 0.29050(18) 0.3540(2) 0.19712(18) 0.0577(19) Uani 1 1 d . . . . . C021 C 0.32653(18) 0.4034(3) 0.10047(19) 0.063(2) Uani 1 1 d . . . . . C8 C 0.3276(4) 0.6166(4) 0.1401(4) 0.174(3) Uani 1 1 d . U . . . H8A H 0.3044 0.6012 0.1260 0.262 Uiso 1 1 calc R U . . . H8B H 0.3257 0.6426 0.1273 0.262 Uiso 1 1 calc R U . . . H8C H 0.3310 0.6209 0.1671 0.262 Uiso 1 1 calc R U . . . C51 C 0.3304(4) 0.4171(4) 0.0367(3) 0.154(3) Uani 1 1 d . U . . . H51A H 0.3559 0.4061 0.0501 0.231 Uiso 1 1 calc R U . . . H51B H 0.3315 0.4465 0.0376 0.231 Uiso 1 1 calc R U . . . H51C H 0.3194 0.4082 0.0094 0.231 Uiso 1 1 calc R U . . . C022 C 0.56139(19) 0.0975(2) 0.3808(2) 0.066(2) Uani 1 1 d . . . . . C23 C 0.3105(3) 0.4692(5) 0.2415(4) 0.112(4) Uani 1 1 d . U . . . C023 C 0.3004(2) 0.1528(2) 0.3190(2) 0.061(2) Uani 1 1 d . . . . . C024 C 0.2982(2) 0.3643(2) 0.33233(19) 0.0556(18) Uani 1 1 d . . . . . C25 C 0.5361(4) 0.1384(6) 0.5530(4) 0.189(4) Uani 1 1 d D U . . . C026 C 0.5482(2) 0.4017(2) 0.3956(2) 0.069(2) Uani 1 1 d . . . . . H02L H 0.5719 0.3952 0.3932 0.082 Uiso 1 1 calc R U . . . H02M H 0.5274 0.3997 0.3692 0.082 Uiso 1 1 calc R U . . . C45 C 0.2562(4) 0.1853(5) 0.4418(4) 0.173(5) Uani 1 1 d . U . . . H45A H 0.2387 0.1861 0.4543 0.260 Uiso 1 1 calc R U . . . H45B H 0.2447 0.1701 0.4173 0.260 Uiso 1 1 calc R U . . . H45C H 0.2617 0.2127 0.4363 0.260 Uiso 1 1 calc R U . . . C027 C 0.53507(19) 0.4754(3) 0.38119(19) 0.061(2) Uani 1 1 d . . . . . C27 C 0.4375(6) 0.0808(6) 0.4405(5) 0.226(4) Uani 1 1 d D U . . . H27A H 0.4200 0.0595 0.4397 0.340 Uiso 1 1 calc R U . . . H27B H 0.4233 0.1043 0.4261 0.340 Uiso 1 1 calc R U . . . H27C H 0.4530 0.0883 0.4677 0.340 Uiso 1 1 calc R U . . . C028 C 0.4250(2) 0.5737(3) 0.3053(2) 0.064(2) Uani 1 1 d . . . . . C28 C 0.4567(4) 0.6826(4) 0.3350(4) 0.136(4) Uani 1 1 d D U . . . C29 C 0.4147(4) 0.3591(4) 0.5419(3) 0.157(5) Uani 1 1 d . U . . . H29A H 0.4092 0.3522 0.5642 0.236 Uiso 1 1 calc R U . . . H29B H 0.3971 0.3798 0.5261 0.236 Uiso 1 1 calc R U . . . H29C H 0.4406 0.3693 0.5515 0.236 Uiso 1 1 calc R U . . . C030 C 0.4245(2) -0.0922(3) 0.3082(2) 0.065(2) Uani 1 1 d . . . . . H030 H 0.4351 -0.1064 0.3323 0.078 Uiso 1 1 calc R U . . . C30 C 0.2363(4) -0.0122(5) 0.1507(5) 0.189(6) Uani 1 1 d . U . . . H30A H 0.2527 -0.0359 0.1592 0.284 Uiso 1 1 calc R U . . . H30B H 0.2100 -0.0209 0.1366 0.284 Uiso 1 1 calc R U . . . H30C H 0.2388 0.0036 0.1735 0.284 Uiso 1 1 calc R U . . . C31 C 0.4735(3) 0.1701(4) 0.5031(3) 0.112(3) Uani 1 1 d . U . . . H31 H 0.4642 0.1699 0.5227 0.135 Uiso 1 1 calc R U . . . C031 C 0.3088(2) 0.1738(2) 0.1340(2) 0.069(2) Uani 1 1 d . . . . . H031 H 0.3088 0.1653 0.1099 0.082 Uiso 1 1 calc R U . . . C032 C 0.49860(19) 0.0199(3) 0.34413(19) 0.062(2) Uani 1 1 d . . . . . C033 C 0.2882(2) 0.2081(2) 0.1345(2) 0.068(2) Uani 1 1 d . . . . . C33 C 0.4623(6) 0.0662(8) 0.4222(6) 0.226(4) Uani 1 1 d D U . . . C034 C 0.4305(2) 0.3251(2) 0.4260(2) 0.063(2) Uani 1 1 d . . . . . C37 C 0.3071(4) 0.1879(5) 0.5061(4) 0.165(5) Uani 1 1 d . U . . . H37A H 0.3114 0.2160 0.5013 0.247 Uiso 1 1 calc R U . . . H37B H 0.3310 0.1757 0.5239 0.247 Uiso 1 1 calc R U . . . H37C H 0.2890 0.1867 0.5178 0.247 Uiso 1 1 calc R U . . . C035 C 0.3086(2) 0.3802(2) 0.36961(19) 0.0595(19) Uani 1 1 d . . . . . C32 C 0.2811(4) 0.1229(4) 0.4738(4) 0.165(5) Uani 1 1 d . U . . . H32A H 0.2739 0.1221 0.4957 0.247 Uiso 1 1 calc R U . . . H32B H 0.3027 0.1051 0.4793 0.247 Uiso 1 1 calc R U . . . H32C H 0.2599 0.1139 0.4499 0.247 Uiso 1 1 calc R U . . . C036 C 0.3931(2) -0.0919(3) 0.2377(2) 0.070(2) Uani 1 1 d . . . . . H036 H 0.3820 -0.1064 0.2138 0.084 Uiso 1 1 calc R U . . . C038 C 0.3761(2) 0.5701(2) 0.2082(2) 0.069(2) Uani 1 1 d . . . . . H038 H 0.3683 0.5954 0.2139 0.082 Uiso 1 1 calc R U . . . C039 C 0.2591(2) 0.3746(3) 0.1725(2) 0.075(2) Uani 1 1 d . . . . . H039 H 0.2592 0.3857 0.1493 0.090 Uiso 1 1 calc R U . . . C040 C 0.3186(2) 0.1234(2) 0.3520(2) 0.067(2) Uani 1 1 d . . . . . H04N H 0.3006 0.1013 0.3488 0.080 Uiso 1 1 calc R U . . . H04P H 0.3409 0.1116 0.3498 0.080 Uiso 1 1 calc R U . . . C041 C 0.2631(2) 0.1610(2) 0.3073(2) 0.0595(19) Uani 1 1 d . . . . . H041 H 0.2506 0.1484 0.3211 0.071 Uiso 1 1 calc R U . . . C042 C 0.5472(2) 0.1517(3) 0.41652(19) 0.066(2) Uani 1 1 d . . . . . C043 C 0.4039(3) -0.1590(3) 0.2744(3) 0.082(3) Uani 1 1 d . . . . . C044 C 0.2004(2) 0.1951(3) 0.2669(3) 0.079(2) Uani 1 1 d . . . . . C045 C 0.3466(2) 0.3994(2) 0.3892(2) 0.070(2) Uani 1 1 d . . . . . H04Q H 0.3453 0.4215 0.4062 0.085 Uiso 1 1 calc R U . . . H04R H 0.3535 0.4113 0.3690 0.085 Uiso 1 1 calc R U . . . C046 C 0.4513(2) 0.1864(3) 0.4662(2) 0.086(3) Uani 1 1 d . . . . . C047 C 0.5797(2) 0.5352(3) 0.5174(2) 0.084(3) Uani 1 1 d . . . . . H04S H 0.5564 0.5213 0.5142 0.125 Uiso 1 1 calc R U . . . H04T H 0.5733 0.5604 0.5026 0.125 Uiso 1 1 calc R U . . . H04U H 0.5947 0.5410 0.5452 0.125 Uiso 1 1 calc R U . . . C048 C 0.2279(2) 0.3625(3) 0.2138(2) 0.079(3) Uani 1 1 d . . . . . H048 H 0.2062 0.3647 0.2190 0.095 Uiso 1 1 calc R U . . . C049 C 0.3816(2) 0.3611(3) 0.4516(2) 0.074(2) Uani 1 1 d . . . . . H049 H 0.3649 0.3738 0.4605 0.089 Uiso 1 1 calc R U . . . C050 C 0.6157(3) 0.4720(3) 0.5291(2) 0.101(3) Uani 1 1 d . . . . . H05 H 0.6297 0.4810 0.5561 0.152 Uiso 1 1 calc R U . . . HD H 0.6322 0.4554 0.5214 0.152 Uiso 1 1 calc R U . . . HE H 0.5939 0.4561 0.5270 0.152 Uiso 1 1 calc R U . . . C051 C 0.6377(2) 0.5300(3) 0.5032(2) 0.101(3) Uani 1 1 d . . . . . H1 H 0.6298 0.5527 0.4850 0.152 Uiso 1 1 calc R U . . . HF H 0.6527 0.5113 0.4956 0.152 Uiso 1 1 calc R U . . . HG H 0.6528 0.5400 0.5297 0.152 Uiso 1 1 calc R U . . . C052 C 0.5242(2) 0.1575(4) 0.4840(3) 0.115(4) Uani 1 1 d . . . . . H052 H 0.5489 0.1478 0.4898 0.138 Uiso 1 1 calc R U . . . C053 C 0.1816(2) 0.2233(3) 0.2316(3) 0.094(3) Uani 1 1 d . . . . . H2 H 0.1825 0.2110 0.2084 0.141 Uiso 1 1 calc R U . . . HH H 0.1951 0.2490 0.2370 0.141 Uiso 1 1 calc R U . . . HI H 0.1553 0.2280 0.2270 0.141 Uiso 1 1 calc R U . . . C054 C 0.4327(3) 0.1982(4) 0.2649(3) 0.102(3) Uani 1 1 d . . . . . C055 C 0.3193(3) 0.1616(4) 0.4487(2) 0.104(3) Uani 1 1 d . . . . . C058 C 0.4665(3) 0.3264(3) 0.3069(4) 0.095(3) Uani 1 1 d . . . . . C059 C 0.1965(3) 0.2162(3) 0.3011(3) 0.119(4) Uani 1 1 d . . . . . H3 H 0.1699 0.2225 0.2938 0.178 Uiso 1 1 calc R U . . . HJ H 0.2112 0.2411 0.3074 0.178 Uiso 1 1 calc R U . . . HK H 0.2058 0.1985 0.3240 0.178 Uiso 1 1 calc R U . . . C42 C 0.4010(5) -0.1796(4) 0.2367(4) 0.174(6) Uani 1 1 d . U . . . H42A H 0.3752 -0.1772 0.2164 0.260 Uiso 1 1 calc R U . . . H42B H 0.4077 -0.2080 0.2419 0.260 Uiso 1 1 calc R U . . . H42C H 0.4184 -0.1666 0.2276 0.260 Uiso 1 1 calc R U . . . C13 C 0.1838(4) 0.4003(4) 0.1121(3) 0.184(6) Uani 1 1 d D U . . . H13A H 0.2011 0.4173 0.1059 0.276 Uiso 1 1 d R U . . . H13B H 0.1579 0.4092 0.0967 0.276 Uiso 1 1 d R U . . . H13C H 0.1865 0.3723 0.1057 0.276 Uiso 1 1 d R U . . . C54 C 0.2122(3) 0.3070(4) 0.3878(3) 0.130(2) Uani 1 1 d . U . . . H54A H 0.1969 0.2979 0.3610 0.196 Uiso 1 1 calc R U . . . H54B H 0.1976 0.3042 0.4033 0.196 Uiso 1 1 calc R U . . . H54C H 0.2351 0.2907 0.3993 0.196 Uiso 1 1 calc R U . . . C065 C 0.4915(3) 0.2886(4) 0.3258(4) 0.145(5) Uani 1 1 d . . . . . H06D H 0.4940 0.2724 0.3054 0.217 Uiso 1 1 calc R U . . . H06E H 0.4797 0.2726 0.3394 0.217 Uiso 1 1 calc R U . . . H06F H 0.5166 0.2974 0.3446 0.217 Uiso 1 1 calc R U . . . C066 C 0.4964(4) 0.7013(3) 0.3452(4) 0.168(6) Uani 1 1 d . . . . . H06G H 0.4959 0.7164 0.3227 0.253 Uiso 1 1 calc R U . . . H06H H 0.5152 0.6799 0.3519 0.253 Uiso 1 1 calc R U . . . H06I H 0.5029 0.7195 0.3676 0.253 Uiso 1 1 calc R U . . . C16 C 0.1861(3) 0.3732(4) 0.3658(3) 0.130(2) Uani 1 1 d . U . . . H16A H 0.1920 0.4007 0.3610 0.195 Uiso 1 1 calc R U . . . H16B H 0.1719 0.3739 0.3819 0.195 Uiso 1 1 calc R U . . . H16C H 0.1709 0.3600 0.3409 0.195 Uiso 1 1 calc R U . . . C36 C 0.5817(4) -0.0827(6) 0.4368(5) 0.225(8) Uani 1 1 d . U . A 1 H36A H 0.6027 -0.1007 0.4516 0.338 Uiso 1 1 calc R U . A 1 H36B H 0.5578 -0.0971 0.4294 0.338 Uiso 1 1 calc R U . A 1 H36C H 0.5822 -0.0594 0.4530 0.338 Uiso 1 1 calc R U . A 1 C38 C 0.5773(5) -0.1044(5) 0.3682(6) 0.225(8) Uani 1 1 d . U . B 1 H38A H 0.5702 -0.0910 0.3429 0.338 Uiso 1 1 calc R U . B 1 H38B H 0.5569 -0.1224 0.3668 0.338 Uiso 1 1 calc R U . B 1 H38C H 0.6004 -0.1201 0.3745 0.338 Uiso 1 1 calc R U . B 1 C9A C 0.4251(7) 0.7039(8) 0.3150(10) 0.111(11) Uani 0.42(2) 1 d . U P C 1 H9AA H 0.4296 0.7323 0.3226 0.166 Uiso 0.42(2) 1 calc R U P C 1 H9AB H 0.4046 0.6936 0.3209 0.166 Uiso 0.42(2) 1 calc R U P C 1 H9AC H 0.4181 0.7015 0.2869 0.166 Uiso 0.42(2) 1 calc R U P C 1 C15 C 0.3820(7) -0.1714(6) 0.3014(7) 0.123(8) Uani 0.564(17) 1 d . U P D 1 H15A H 0.3922 -0.1556 0.3256 0.184 Uiso 0.564(17) 1 calc R U P D 1 H15B H 0.3858 -0.2001 0.3078 0.184 Uiso 0.564(17) 1 calc R U P D 1 H15C H 0.3550 -0.1659 0.2871 0.184 Uiso 0.564(17) 1 calc R U P D 1 C16A C 0.6770(5) 0.0926(9) 0.4580(8) 0.097(8) Uani 0.408(14) 1 d . U P E 1 H16D H 0.7024 0.0895 0.4790 0.145 Uiso 0.408(14) 1 calc R U P E 1 H16E H 0.6788 0.1045 0.4351 0.145 Uiso 0.408(14) 1 calc R U P E 1 H16F H 0.6650 0.0661 0.4511 0.145 Uiso 0.408(14) 1 calc R U P E 1 C18 C 0.6728(7) 0.1666(9) 0.4565(6) 0.127(10) Uani 0.408(14) 1 d D U P E 1 H18A H 0.6828 0.1861 0.4779 0.190 Uiso 0.408(14) 1 calc R U P E 1 H18B H 0.6529 0.1793 0.4337 0.190 Uiso 0.408(14) 1 calc R U P E 1 H18C H 0.6931 0.1575 0.4497 0.190 Uiso 0.408(14) 1 calc R U P E 1 C24 C 0.4441(6) -0.1762(5) 0.2998(6) 0.109(7) Uani 0.564(17) 1 d . U P D 1 H24A H 0.4591 -0.1762 0.2844 0.163 Uiso 0.564(17) 1 calc R U P D 1 H24B H 0.4419 -0.2038 0.3077 0.163 Uiso 0.564(17) 1 calc R U P D 1 H24C H 0.4566 -0.1594 0.3231 0.163 Uiso 0.564(17) 1 calc R U P D 1 C41A C 0.4630(12) 0.6877(11) 0.3772(6) 0.164(15) Uani 0.42(2) 1 d D U P C 1 H41A H 0.4900 0.6856 0.3942 0.247 Uiso 0.42(2) 1 calc R U P C 1 H41B H 0.4494 0.6667 0.3841 0.247 Uiso 0.42(2) 1 calc R U P C 1 H41C H 0.4538 0.7142 0.3807 0.247 Uiso 0.42(2) 1 calc R U P C 1 C35 C 0.4154(10) -0.1788(9) 0.3084(9) 0.129(11) Uani 0.436(17) 1 d . U P D 2 H35A H 0.4423 -0.1845 0.3170 0.193 Uiso 0.436(17) 1 d R U P D 2 H35B H 0.4015 -0.2042 0.3044 0.193 Uiso 0.436(17) 1 d R U P D 2 H35C H 0.4117 -0.1629 0.3284 0.193 Uiso 0.436(17) 1 d R U P D 2 C26 C 0.3582(5) -0.1661(6) 0.2547(7) 0.097(9) Uani 0.436(17) 1 d . U P D 2 H26A H 0.3454 -0.1406 0.2537 0.145 Uiso 0.436(17) 1 calc R U P D 2 H26B H 0.3517 -0.1855 0.2704 0.145 Uiso 0.436(17) 1 calc R U P D 2 H26C H 0.3502 -0.1767 0.2281 0.145 Uiso 0.436(17) 1 calc R U P D 2 C9 C 0.4392(5) 0.6991(5) 0.2869(5) 0.103(8) Uani 0.58(2) 1 d . U P C 2 H9A H 0.4432 0.7281 0.2864 0.154 Uiso 0.58(2) 1 calc R U P C 2 H9B H 0.4121 0.6933 0.2738 0.154 Uiso 0.58(2) 1 calc R U P C 2 H9C H 0.4523 0.6852 0.2733 0.154 Uiso 0.58(2) 1 calc R U P C 2 C2 C 0.6574(5) 0.0820(4) 0.4978(5) 0.132(3) Uani 0.592(14) 1 d D U P E 2 H2A H 0.6841 0.0785 0.5153 0.198 Uiso 0.592(14) 1 calc R U P E 2 H2B H 0.6486 0.0587 0.4804 0.198 Uiso 0.592(14) 1 calc R U P E 2 H2C H 0.6427 0.0843 0.5133 0.198 Uiso 0.592(14) 1 calc R U P E 2 C18A C 0.6767(4) 0.1321(8) 0.4585(5) 0.110(7) Uani 0.592(14) 1 d . U P E 2 H18D H 0.6632 0.1443 0.4327 0.164 Uiso 0.592(14) 1 calc R U P E 2 H18E H 0.6904 0.1083 0.4562 0.164 Uiso 0.592(14) 1 calc R U P E 2 H18F H 0.6946 0.1515 0.4762 0.164 Uiso 0.592(14) 1 calc R U P E 2 C41 C 0.4295(10) 0.6952(9) 0.3526(10) 0.181(13) Uani 0.58(2) 1 d . U P C 2 H41D H 0.4421 0.6927 0.3811 0.271 Uiso 0.58(2) 1 calc R U P C 2 H41E H 0.4072 0.6779 0.3424 0.271 Uiso 0.58(2) 1 calc R U P C 2 H41F H 0.4218 0.7232 0.3455 0.271 Uiso 0.58(2) 1 calc R U P C 2 O05X O 0.2931(3) 0.5630(4) 0.2803(4) 0.222(6) Uani 1 1 d . . . . . O06B O 0.2446(4) 0.5528(4) 0.2254(4) 0.209(5) Uani 1 1 d . . . . . C05Y C 0.2594(5) 0.5674(5) 0.2589(6) 0.142(5) Uani 1 1 d . . . . . C06C C 0.2347(4) 0.5913(4) 0.2721(4) 0.157(5) Uani 1 1 d . . . . . H06J H 0.2145 0.5741 0.2724 0.235 Uiso 1 1 calc R U . . . H06K H 0.2236 0.6138 0.2541 0.235 Uiso 1 1 calc R U . . . H06L H 0.2496 0.6017 0.2985 0.235 Uiso 1 1 calc R U . . . C39 C 0.5203(4) 0.1434(5) 0.5823(4) 0.218(7) Uani 1 1 d D U . . . H39A H 0.5262 0.1711 0.5917 0.327 Uiso 1 1 d R U . . . H39B H 0.5332 0.1247 0.6040 0.327 Uiso 1 1 d R U . . . H39C H 0.4930 0.1390 0.5718 0.327 Uiso 1 1 d R U . . . C14 C 0.5285(6) 0.0935(6) 0.5483(5) 0.250(8) Uani 1 1 d D U . . . H14A H 0.5013 0.0887 0.5370 0.376 Uiso 1 1 calc R U . . . H14B H 0.5404 0.0805 0.5739 0.376 Uiso 1 1 calc R U . . . H14C H 0.5391 0.0824 0.5310 0.376 Uiso 1 1 calc R U . . . C44 C 0.5741(5) 0.1553(7) 0.5696(5) 0.263(8) Uani 1 1 d D U . . . H44A H 0.5858 0.1588 0.5513 0.395 Uiso 1 1 d R U . . . H44B H 0.5911 0.1398 0.5923 0.395 Uiso 1 1 d R U . . . H44C H 0.5695 0.1817 0.5781 0.395 Uiso 1 1 d R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti01 0.0456(7) 0.0613(9) 0.0433(6) -0.0007(6) 0.0107(5) -0.0059(6) Ti02 0.0422(7) 0.0661(9) 0.0441(6) -0.0038(6) 0.0093(5) -0.0078(6) Ti03 0.0403(7) 0.0615(9) 0.0508(7) 0.0008(6) 0.0085(6) -0.0003(6) Ti04 0.0435(7) 0.0675(9) 0.0462(7) 0.0009(6) 0.0085(6) 0.0045(6) Ti05 0.0435(7) 0.0718(10) 0.0477(7) 0.0070(6) 0.0022(6) -0.0078(6) Ti06 0.0489(7) 0.0650(9) 0.0450(7) -0.0001(6) 0.0124(6) -0.0032(6) Ti07 0.0509(8) 0.0767(10) 0.0392(6) -0.0014(6) 0.0057(6) -0.0162(7) Ti08 0.0436(7) 0.0716(10) 0.0527(7) -0.0024(7) 0.0040(6) 0.0010(6) Na0A 0.079(3) 0.108(4) 0.092(3) 0.000 0.020(3) 0.000 Na0B 0.084(3) 0.120(4) 0.094(3) 0.000 0.028(3) 0.000 O 0.104(5) 0.126(6) 0.095(5) -0.021(4) 0.033(4) -0.002(4) O0C 0.044(3) 0.066(3) 0.041(2) 0.002(2) 0.011(2) -0.011(2) O0D 0.046(3) 0.063(3) 0.040(2) -0.001(2) 0.009(2) -0.009(2) O0E 0.040(3) 0.056(3) 0.051(3) 0.005(2) 0.010(2) 0.005(2) O00F 0.040(3) 0.058(3) 0.049(3) -0.004(2) 0.011(2) -0.002(2) O00G 0.048(3) 0.072(4) 0.047(3) 0.000(2) 0.019(2) -0.009(3) O00H 0.042(3) 0.071(3) 0.050(3) -0.003(2) 0.011(2) 0.002(2) O00I 0.042(2) 0.051(3) 0.049(2) -0.002(2) 0.009(2) 0.001(2) O00J 0.052(3) 0.064(4) 0.050(3) 0.003(3) 0.020(2) -0.003(2) O00K 0.050(3) 0.060(3) 0.044(2) -0.004(2) 0.011(2) -0.009(2) O00L 0.044(3) 0.058(3) 0.049(2) 0.004(2) 0.008(2) 0.003(2) O00M 0.050(3) 0.055(3) 0.047(2) -0.002(2) 0.012(2) -0.001(2) O00N 0.049(3) 0.065(3) 0.043(2) 0.005(2) 0.005(2) -0.009(2) O00O 0.041(2) 0.055(3) 0.051(2) 0.002(2) 0.008(2) 0.002(2) O00P 0.051(3) 0.063(3) 0.056(3) -0.001(3) 0.026(2) -0.005(2) O00Q 0.053(3) 0.066(4) 0.055(3) -0.008(2) 0.021(2) -0.008(3) O00R 0.050(3) 0.060(3) 0.048(2) -0.006(2) 0.014(2) -0.005(2) O00S 0.045(3) 0.060(3) 0.049(2) 0.001(2) 0.011(2) -0.010(2) O00T 0.043(3) 0.065(3) 0.052(3) 0.001(2) 0.006(2) 0.002(2) O00U 0.042(3) 0.078(3) 0.039(2) -0.003(2) 0.004(2) -0.007(2) O00V 0.036(2) 0.070(3) 0.044(2) -0.007(2) 0.006(2) -0.005(2) O00W 0.044(3) 0.067(4) 0.057(3) 0.000(2) 0.013(2) -0.005(2) O00X 0.054(3) 0.073(4) 0.049(3) 0.004(2) 0.018(2) -0.001(2) O00Y 0.040(3) 0.072(4) 0.065(3) -0.001(3) -0.002(2) 0.000(2) O00Z 0.052(3) 0.075(4) 0.058(3) -0.004(3) 0.016(2) -0.004(2) O1 0.092(4) 0.131(5) 0.065(3) 0.009(3) 0.027(3) -0.013(4) O01A 0.067(4) 0.105(5) 0.078(4) -0.004(3) 0.021(3) -0.006(3) O01X 0.128(6) 0.197(9) 0.072(4) 0.012(5) 0.024(4) -0.055(6) O02A 0.081(5) 0.149(7) 0.121(5) -0.021(5) 0.035(4) -0.002(5) O3 0.267(6) 0.214(6) 0.191(5) 0.000(5) 0.080(5) 0.015(6) O03F 0.102(5) 0.129(6) 0.139(6) 0.028(5) 0.051(5) -0.006(4) O09 0.043(3) 0.062(3) 0.061(3) 0.004(2) 0.016(2) -0.004(2) O010 0.052(3) 0.072(4) 0.061(3) 0.001(3) 0.016(2) 0.002(3) O011 0.057(3) 0.076(4) 0.065(3) 0.000(3) 0.022(3) -0.009(3) O012 0.062(3) 0.074(4) 0.062(3) 0.008(3) 0.022(3) 0.004(3) O013 0.058(3) 0.077(4) 0.045(3) 0.003(2) 0.009(2) 0.011(3) O014 0.078(3) 0.085(4) 0.037(2) -0.009(2) 0.015(2) -0.018(3) O015 0.068(4) 0.088(4) 0.048(3) 0.007(3) 0.012(3) 0.003(3) O016 0.057(3) 0.089(4) 0.065(3) 0.024(3) 0.006(3) -0.002(3) O017 0.069(4) 0.067(4) 0.085(4) -0.005(3) 0.028(3) -0.002(3) O018 0.074(4) 0.085(4) 0.088(4) -0.001(3) 0.038(3) -0.003(3) O029 0.088(5) 0.131(6) 0.096(4) -0.001(4) 0.026(4) 0.001(4) O037 0.110(6) 0.137(7) 0.112(5) 0.007(5) 0.037(4) 0.040(5) O057 0.161(8) 0.136(8) 0.295(13) 0.050(8) 0.151(9) 0.016(6) C01B 0.030(5) 0.048(7) 0.046(5) 0.000 0.005(4) 0.000 C01C 0.040(4) 0.059(6) 0.041(4) -0.014(4) 0.009(3) -0.012(4) C01D 0.048(6) 0.054(8) 0.045(5) 0.000 0.001(5) 0.000 C01E 0.051(4) 0.046(5) 0.049(4) -0.003(4) 0.013(3) 0.000(4) C01F 0.045(4) 0.056(5) 0.053(4) -0.001(4) 0.008(3) 0.003(4) C01G 0.042(4) 0.088(6) 0.048(4) -0.004(4) 0.009(3) 0.001(4) C01H 0.034(4) 0.076(5) 0.052(4) 0.004(4) 0.010(3) 0.009(3) C01I 0.050(5) 0.075(6) 0.050(4) -0.013(4) 0.015(4) -0.008(4) C01J 0.041(4) 0.072(6) 0.047(4) 0.001(4) 0.006(3) -0.006(4) C01K 0.018(5) 0.095(9) 0.035(5) 0.000 0.000(4) 0.000 C01L 0.048(4) 0.071(6) 0.055(4) -0.011(4) 0.013(4) -0.003(4) C01M 0.034(4) 0.078(6) 0.053(4) -0.004(4) -0.005(3) -0.001(4) C01N 0.043(4) 0.069(6) 0.048(4) 0.005(4) 0.002(3) 0.000(4) C01O 0.049(4) 0.066(5) 0.053(4) -0.006(4) 0.016(4) 0.005(4) C01P 0.045(4) 0.061(5) 0.062(5) 0.002(4) 0.005(4) 0.004(3) C01R 0.035(4) 0.079(6) 0.041(4) 0.009(4) 0.006(3) 0.001(3) C01S 0.039(4) 0.071(6) 0.046(4) 0.008(4) 0.004(3) -0.002(4) C01T 0.038(4) 0.085(6) 0.043(4) -0.001(4) 0.012(3) 0.002(4) C01U 0.056(5) 0.063(5) 0.049(4) 0.007(4) 0.021(4) 0.001(4) C01V 0.050(4) 0.062(5) 0.052(4) -0.009(4) 0.006(3) -0.002(4) C01W 0.048(4) 0.068(6) 0.041(4) -0.005(4) 0.011(3) -0.005(4) C01Y 0.039(4) 0.094(6) 0.049(4) 0.001(4) 0.007(3) -0.002(4) C01Z 0.066(5) 0.066(5) 0.036(4) -0.005(4) 0.008(4) -0.013(4) C02B 0.050(4) 0.081(6) 0.048(4) -0.008(4) 0.012(3) -0.019(4) C02C 0.044(4) 0.057(5) 0.049(4) -0.003(3) 0.014(3) 0.002(3) C02D 0.044(4) 0.073(6) 0.051(4) -0.003(4) 0.012(3) -0.007(4) C02E 0.044(4) 0.097(6) 0.045(4) -0.004(4) 0.014(3) -0.013(4) C02F 0.043(4) 0.064(6) 0.068(5) 0.006(4) 0.014(4) 0.007(4) C02G 0.057(5) 0.051(5) 0.091(6) 0.010(5) 0.024(4) 0.010(4) C02H 0.048(4) 0.074(6) 0.056(4) -0.009(4) 0.010(4) 0.004(4) C02I 0.072(5) 0.071(6) 0.036(4) 0.006(4) 0.005(4) -0.014(4) C02J 0.047(4) 0.066(5) 0.057(4) 0.020(4) 0.002(4) 0.006(4) C02K 0.049(5) 0.099(7) 0.054(5) 0.018(5) 0.006(4) 0.015(4) C02L 0.062(5) 0.087(6) 0.055(4) 0.004(4) 0.027(4) -0.007(4) C02M 0.038(4) 0.045(5) 0.068(5) -0.005(4) 0.012(3) -0.001(3) C02N 0.050(5) 0.093(7) 0.049(4) -0.007(5) 0.002(4) -0.011(4) C02O 0.057(5) 0.076(6) 0.068(5) -0.007(4) 0.028(4) -0.001(4) C02P 0.056(5) 0.075(6) 0.063(5) -0.004(4) 0.026(4) -0.006(4) C02Q 0.044(4) 0.052(5) 0.051(4) 0.002(4) 0.004(3) 0.000(3) C02R 0.039(4) 0.101(6) 0.047(4) 0.008(4) 0.011(3) -0.006(4) C02S 0.074(5) 0.068(6) 0.046(4) 0.009(4) -0.001(4) -0.012(4) C02T 0.052(5) 0.086(7) 0.048(4) -0.005(4) -0.001(3) -0.013(4) C02U 0.050(4) 0.056(5) 0.055(4) 0.003(4) 0.009(3) 0.001(3) C02V 0.056(5) 0.093(7) 0.041(4) 0.011(4) 0.008(3) 0.014(4) C02W 0.056(4) 0.052(5) 0.063(4) -0.014(4) 0.006(4) -0.001(4) C02X 0.043(4) 0.073(6) 0.051(4) -0.005(4) 0.002(3) -0.021(4) C02Y 0.046(4) 0.071(6) 0.065(5) -0.005(4) 0.015(4) -0.004(4) C02Z 0.057(5) 0.077(6) 0.066(5) -0.003(4) 0.024(4) -0.011(4) C03A 0.072(6) 0.082(6) 0.055(4) 0.002(4) 0.023(4) -0.014(4) C03B 0.041(4) 0.096(6) 0.057(4) -0.016(4) 0.021(3) -0.021(4) C03C 0.077(5) 0.060(5) 0.038(4) -0.007(4) 0.008(4) -0.020(4) C03D 0.046(4) 0.066(6) 0.066(5) -0.013(4) -0.001(4) 0.008(4) C03E 0.045(5) 0.100(7) 0.048(4) 0.009(4) -0.004(4) -0.010(4) C03G 0.054(5) 0.079(6) 0.057(4) -0.001(4) 0.013(4) -0.001(4) C03H 0.058(5) 0.067(6) 0.044(4) 0.009(4) -0.005(3) -0.002(4) C03I 0.038(4) 0.085(6) 0.053(4) 0.006(4) 0.008(3) 0.009(4) C03J 0.047(5) 0.090(7) 0.073(5) 0.003(5) 0.004(4) 0.002(4) C03K 0.057(5) 0.088(7) 0.046(4) 0.007(4) -0.005(4) -0.005(5) C03L 0.046(5) 0.084(6) 0.062(5) 0.001(5) 0.011(4) 0.000(4) C03M 0.072(6) 0.076(6) 0.054(4) 0.003(4) -0.005(4) -0.006(5) C03N 0.042(4) 0.089(6) 0.054(4) 0.002(4) 0.005(3) 0.001(4) C03O 0.088(6) 0.075(6) 0.056(4) 0.000(4) 0.032(5) 0.005(5) C03P 0.045(5) 0.101(7) 0.068(5) 0.014(5) -0.005(4) 0.007(5) C03Q 0.066(5) 0.064(6) 0.056(4) -0.001(4) 0.010(4) -0.006(4) C03R 0.048(4) 0.082(6) 0.046(4) 0.004(4) 0.007(3) -0.009(4) C03S 0.064(5) 0.070(6) 0.061(5) 0.004(4) 0.015(4) -0.004(4) C03T 0.066(5) 0.072(6) 0.053(4) 0.004(4) 0.022(4) -0.004(4) C03U 0.060(5) 0.079(6) 0.048(4) 0.000(4) 0.013(4) -0.004(4) C03V 0.048(5) 0.061(5) 0.062(4) -0.012(4) 0.002(4) -0.010(4) C03W 0.068(6) 0.065(6) 0.069(5) 0.024(4) 0.012(4) 0.012(4) C03X 0.046(4) 0.079(6) 0.062(4) -0.002(4) 0.004(4) -0.021(4) C03Y 0.055(5) 0.073(6) 0.055(4) -0.020(4) 0.007(4) -0.011(4) C03Z 0.052(5) 0.092(7) 0.058(5) 0.007(4) -0.005(4) -0.002(5) C17 0.151(5) 0.143(6) 0.130(5) 0.007(4) 0.099(5) -0.001(4) C04B 0.079(6) 0.088(7) 0.047(5) 0.008(4) 0.000(4) -0.007(5) C04C 0.074(6) 0.065(7) 0.092(6) 0.003(5) 0.007(5) -0.008(5) C04D 0.111(7) 0.088(7) 0.038(4) -0.004(4) 0.020(5) -0.006(6) C04E 0.044(5) 0.086(7) 0.073(5) 0.003(5) -0.017(4) -0.005(4) C52 0.148(6) 0.216(7) 0.059(3) 0.012(4) 0.004(3) -0.030(5) C04G 0.076(6) 0.066(6) 0.082(6) 0.006(5) 0.011(5) -0.002(5) C04H 0.053(5) 0.094(7) 0.068(5) 0.013(5) 0.011(4) 0.020(5) C04I 0.051(5) 0.076(7) 0.097(6) -0.016(5) -0.013(4) 0.002(4) C04J 0.067(6) 0.082(7) 0.088(6) 0.020(5) 0.016(5) 0.027(5) C04K 0.064(5) 0.082(7) 0.103(6) 0.021(5) 0.020(5) -0.007(5) C04L 0.092(7) 0.057(6) 0.105(7) -0.005(5) 0.006(6) 0.000(5) C04M 0.065(5) 0.105(7) 0.051(4) -0.006(4) 0.023(4) -0.026(5) C04O 0.078(6) 0.118(8) 0.066(5) 0.003(5) 0.028(5) -0.024(5) C04P 0.051(5) 0.105(8) 0.122(8) 0.008(6) 0.020(5) -0.007(5) C04Q 0.085(7) 0.130(9) 0.054(5) -0.017(6) 0.024(5) -0.029(6) C04R 0.066(5) 0.090(7) 0.056(4) -0.001(5) 0.008(4) -0.008(5) C04S 0.086(7) 0.135(9) 0.052(5) -0.024(5) 0.029(5) -0.040(6) C04T 0.084(6) 0.080(7) 0.073(5) 0.005(5) -0.001(5) 0.030(5) C1 0.070(4) 0.192(7) 0.087(4) 0.009(5) -0.015(4) 0.007(5) C04V 0.048(5) 0.162(10) 0.054(5) 0.014(5) 0.013(4) 0.000(5) C04W 0.073(6) 0.096(8) 0.099(7) 0.022(6) -0.029(6) -0.004(6) C04X 0.052(5) 0.074(6) 0.104(6) -0.012(5) -0.012(5) -0.014(4) C04Y 0.051(5) 0.065(6) 0.078(5) 0.007(5) -0.005(4) -0.010(4) C04Z 0.094(7) 0.134(9) 0.062(5) -0.017(5) 0.034(5) -0.024(6) C47 0.100(9) 0.171(12) 0.167(11) 0.095(10) 0.050(8) 0.073(9) C05A 0.046(5) 0.079(7) 0.140(8) -0.012(6) -0.028(5) -0.003(5) C05B 0.059(6) 0.109(9) 0.110(8) 0.005(7) 0.023(6) -0.007(6) C05C 0.105(7) 0.105(8) 0.057(5) -0.001(5) -0.023(5) 0.009(6) C5 0.227(8) 0.164(7) 0.138(5) 0.087(5) 0.090(6) 0.093(5) C20 0.086(7) 0.246(11) 0.077(6) 0.060(7) 0.026(5) 0.042(7) C05G 0.076(7) 0.148(10) 0.095(7) 0.011(7) 0.017(6) -0.002(6) C05H 0.085(7) 0.125(10) 0.073(6) 0.003(6) 0.020(6) -0.002(7) C05J 0.103(8) 0.113(9) 0.124(9) -0.007(7) 0.023(7) -0.005(7) C05K 0.164(11) 0.141(11) 0.075(6) 0.012(7) -0.010(7) 0.075(9) C05L 0.090(7) 0.130(10) 0.118(8) 0.030(7) -0.055(6) -0.033(7) C34 0.142(7) 0.165(7) 0.114(6) -0.028(6) 0.080(5) -0.035(6) C05O 0.102(8) 0.124(10) 0.130(9) 0.073(8) -0.035(7) -0.022(7) C22 0.079(6) 0.176(10) 0.091(6) 0.025(7) 0.026(5) 0.046(7) C05Q 0.203(13) 0.089(9) 0.154(11) 0.035(8) 0.104(10) -0.007(8) C40 0.207(12) 0.149(11) 0.062(6) 0.004(7) 0.069(7) 0.004(9) C05S 0.068(6) 0.116(9) 0.127(8) 0.011(7) 0.035(6) 0.004(6) C05U 0.163(11) 0.105(9) 0.102(8) 0.037(7) 0.041(8) 0.000(8) C05V 0.112(9) 0.142(12) 0.179(13) 0.064(10) 0.038(9) 0.048(9) C4 0.153(6) 0.145(6) 0.131(5) 0.007(5) 0.098(5) -0.002(5) C48 0.076(8) 0.159(13) 0.164(12) 0.084(11) 0.013(8) 0.043(8) C06A 0.261(16) 0.126(10) 0.071(6) 0.041(7) 0.070(9) 0.049(11) C6 0.228(8) 0.164(7) 0.136(5) 0.088(5) 0.090(6) 0.093(6) C7 0.231(8) 0.166(7) 0.141(5) 0.085(5) 0.088(6) 0.092(6) C46 0.123(10) 0.273(16) 0.182(12) 0.054(12) 0.058(9) 0.041(11) C49 0.072(7) 0.136(10) 0.289(15) -0.024(10) -0.025(8) 0.004(7) C21 0.112(9) 0.174(12) 0.194(12) -0.056(10) -0.033(8) 0.022(8) C10 0.140(9) 0.092(7) 0.083(6) -0.025(5) 0.061(6) -0.018(6) C11 0.088(6) 0.103(7) 0.138(7) -0.004(6) 0.001(6) 0.010(6) C12 0.034(6) 0.076(9) 0.039(5) 0.000 -0.004(4) 0.000 C53 0.153(6) 0.214(7) 0.060(4) 0.010(4) 0.002(4) -0.030(5) C43 0.233(12) 0.241(12) 0.144(9) 0.043(9) 0.089(9) -0.045(11) C3 0.075(4) 0.195(8) 0.091(4) 0.007(5) -0.015(4) 0.008(5) C19 0.125(7) 0.203(8) 0.100(6) 0.055(6) 0.046(5) -0.001(6) C50 0.153(6) 0.217(7) 0.065(4) 0.010(4) 0.001(4) -0.024(5) C020 0.040(4) 0.089(6) 0.035(4) -0.001(4) 0.007(3) -0.012(4) C021 0.031(4) 0.099(6) 0.047(4) 0.004(4) 0.004(3) -0.001(4) C8 0.228(8) 0.166(7) 0.141(5) 0.087(5) 0.088(6) 0.094(6) C51 0.147(6) 0.219(7) 0.058(4) 0.011(4) 0.007(4) -0.032(5) C022 0.040(4) 0.079(6) 0.051(4) 0.015(4) -0.009(3) -0.001(4) C23 0.085(6) 0.129(8) 0.129(7) -0.002(6) 0.051(6) 0.017(6) C023 0.046(4) 0.077(6) 0.050(4) -0.003(4) 0.010(3) -0.001(4) C024 0.058(5) 0.055(5) 0.053(4) -0.001(4) 0.023(4) -0.001(4) C25 0.171(7) 0.232(7) 0.153(6) 0.049(6) 0.059(5) -0.010(6) C026 0.054(5) 0.079(6) 0.053(4) -0.004(4) 0.003(4) -0.005(4) C45 0.169(10) 0.226(12) 0.170(10) -0.033(9) 0.116(8) 0.000(9) C027 0.047(4) 0.074(6) 0.048(4) 0.001(4) 0.005(3) -0.010(4) C27 0.262(6) 0.213(6) 0.190(6) 0.002(5) 0.081(5) 0.014(6) C028 0.069(5) 0.067(6) 0.048(4) -0.005(4) 0.017(4) -0.009(4) C28 0.119(7) 0.097(7) 0.144(8) 0.009(6) 0.009(6) -0.005(6) C29 0.268(14) 0.131(10) 0.068(6) -0.007(6) 0.066(8) -0.018(9) C030 0.058(5) 0.069(6) 0.066(5) 0.004(4) 0.024(4) 0.004(4) C30 0.101(9) 0.190(13) 0.259(14) -0.028(12) 0.057(10) -0.027(9) C31 0.099(6) 0.164(8) 0.074(5) 0.003(5) 0.035(5) -0.014(6) C031 0.057(5) 0.078(6) 0.047(4) -0.009(4) 0.000(4) -0.001(4) C032 0.044(4) 0.077(6) 0.048(4) -0.004(4) 0.004(3) 0.002(4) C033 0.057(5) 0.071(6) 0.047(4) 0.000(4) -0.006(4) 0.004(4) C33 0.262(6) 0.212(6) 0.189(5) 0.000(5) 0.080(5) 0.014(5) C034 0.061(5) 0.070(6) 0.046(4) -0.010(4) 0.010(4) -0.023(4) C37 0.175(9) 0.210(11) 0.147(8) -0.056(8) 0.105(8) -0.069(8) C035 0.065(5) 0.053(5) 0.051(4) -0.006(4) 0.015(4) -0.007(4) C32 0.199(10) 0.185(11) 0.147(9) -0.016(8) 0.110(8) -0.073(9) C036 0.055(5) 0.072(6) 0.072(5) -0.007(5) 0.016(4) 0.002(4) C038 0.054(5) 0.070(6) 0.073(5) 0.009(4) 0.019(4) 0.012(4) C039 0.058(5) 0.122(8) 0.039(4) 0.003(4) 0.015(4) -0.012(5) C040 0.063(5) 0.064(5) 0.075(5) 0.006(4) 0.031(4) -0.003(4) C041 0.053(5) 0.063(5) 0.066(5) -0.009(4) 0.028(4) -0.013(4) C042 0.051(5) 0.088(6) 0.042(4) 0.011(4) 0.004(4) -0.005(4) C043 0.081(6) 0.080(7) 0.087(6) 0.001(5) 0.036(5) 0.005(5) C044 0.044(5) 0.094(7) 0.092(6) -0.014(5) 0.022(4) -0.009(4) C045 0.097(6) 0.061(5) 0.057(4) -0.006(4) 0.036(4) -0.005(5) C046 0.071(6) 0.121(8) 0.041(4) 0.001(5) -0.001(4) -0.016(5) C047 0.084(6) 0.094(7) 0.066(5) -0.007(5) 0.024(5) 0.003(5) C048 0.038(4) 0.132(8) 0.061(5) 0.005(5) 0.015(4) -0.013(4) C049 0.092(6) 0.072(6) 0.062(5) -0.016(4) 0.035(5) -0.020(5) C050 0.082(6) 0.127(9) 0.059(5) -0.014(5) -0.006(4) -0.008(6) C051 0.066(6) 0.130(9) 0.071(5) -0.016(5) -0.008(4) -0.033(6) C052 0.057(5) 0.200(12) 0.069(6) 0.042(7) 0.009(5) -0.017(6) C053 0.058(5) 0.088(7) 0.121(8) 0.004(6) 0.022(5) 0.007(5) C054 0.089(8) 0.120(10) 0.096(7) -0.019(7) 0.036(6) 0.016(7) C055 0.096(7) 0.166(10) 0.060(5) -0.025(6) 0.041(5) -0.048(7) C058 0.069(6) 0.092(8) 0.115(9) -0.006(7) 0.031(6) -0.030(6) C059 0.088(7) 0.127(10) 0.152(10) -0.023(8) 0.061(7) 0.000(6) C42 0.251(14) 0.097(9) 0.139(10) -0.020(8) 0.050(9) 0.007(9) C13 0.143(10) 0.298(15) 0.083(7) 0.028(9) 0.022(7) 0.094(10) C54 0.153(6) 0.144(6) 0.133(5) 0.006(5) 0.098(5) -0.001(5) C065 0.109(9) 0.120(10) 0.219(14) 0.006(10) 0.083(10) 0.019(8) C066 0.159(12) 0.083(8) 0.174(12) 0.012(8) -0.017(10) -0.042(8) C16 0.151(6) 0.145(6) 0.132(5) 0.008(5) 0.097(5) 0.001(5) C36 0.148(11) 0.286(16) 0.258(14) 0.182(13) 0.100(10) 0.121(11) C38 0.182(13) 0.141(12) 0.303(17) -0.018(13) 0.053(12) 0.024(10) C9A 0.081(14) 0.076(14) 0.135(19) 0.008(13) 0.006(12) 0.000(11) C15 0.117(14) 0.118(14) 0.152(16) 0.014(11) 0.076(12) -0.004(11) C16A 0.036(10) 0.115(16) 0.123(15) -0.005(13) 0.016(10) 0.022(11) C18 0.068(13) 0.088(15) 0.161(18) 0.013(14) -0.014(12) -0.010(12) C24 0.113(13) 0.059(10) 0.129(13) -0.005(9) 0.026(10) 0.023(9) C41A 0.17(2) 0.12(2) 0.20(2) -0.030(16) 0.072(16) 0.007(16) C35 0.125(19) 0.110(16) 0.126(17) -0.007(14) 0.028(14) -0.005(15) C26 0.067(12) 0.071(13) 0.134(16) -0.001(11) 0.023(11) -0.039(9) C9 0.097(12) 0.069(10) 0.091(12) 0.007(9) -0.011(9) -0.004(9) C2 0.069(4) 0.191(8) 0.086(5) 0.011(5) -0.016(4) 0.007(5) C18A 0.039(8) 0.163(17) 0.090(10) 0.051(11) -0.008(7) -0.039(10) C41 0.19(2) 0.146(18) 0.179(19) -0.002(15) 0.050(15) 0.024(15) O05X 0.121(8) 0.238(13) 0.307(16) 0.083(11) 0.089(10) 0.058(8) O06B 0.230(13) 0.210(13) 0.187(11) -0.030(10) 0.086(10) -0.052(10) C05Y 0.135(13) 0.115(12) 0.167(14) 0.016(10) 0.056(12) 0.008(10) C06C 0.148(11) 0.154(12) 0.190(13) 0.066(10) 0.092(11) 0.073(10) C39 0.248(12) 0.259(13) 0.127(9) 0.050(9) 0.059(9) -0.021(11) C14 0.289(13) 0.255(13) 0.171(11) 0.055(11) 0.061(10) 0.083(12) C44 0.221(13) 0.330(14) 0.202(12) 0.073(11) 0.053(10) -0.048(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti01 O00R 1.797(5) . ? Ti01 O00K 1.839(4) . ? Ti01 O0C 1.903(4) . ? Ti01 O00P 2.104(5) . ? Ti01 O00G 2.116(5) . ? Ti01 O00N 2.158(4) . ? Ti01 Ti05 3.1761(18) . ? Ti02 O00M 1.799(5) . ? Ti02 O00U 1.835(4) . ? Ti02 O00S 1.891(4) . ? Ti02 O0D 2.094(4) . ? Ti02 O00V 2.125(5) . ? Ti02 O00F 2.132(5) . ? Ti02 Ti07 3.1843(18) . ? Ti03 O00W 1.798(5) . ? Ti03 O00L 1.827(4) . ? Ti03 O00O 1.894(5) . ? Ti03 O0E 2.104(5) . ? Ti03 O09 2.110(5) . ? Ti03 O00T 2.134(4) . ? Ti03 Ti08 3.200(2) . ? Ti04 O013 1.794(4) . ? Ti04 O00O 1.927(4) . ? Ti04 O011 1.950(6) . ? Ti04 O010 2.000(5) . ? Ti04 O00H 2.004(5) . ? Ti04 O00I 2.053(4) . ? Ti04 Ti08 3.0571(18) . ? Ti04 Ti06 3.161(2) . ? Ti05 O016 1.812(5) . ? Ti05 O00S 1.909(5) . ? Ti05 O017 1.923(6) . ? Ti05 O00N 2.001(5) . ? Ti05 O015 2.022(6) . ? Ti05 O0C 2.054(4) . ? Ti05 Ti07 3.0573(19) . ? Ti06 O00X 1.783(5) . ? Ti06 O00Z 1.833(4) . ? Ti06 O00I 1.898(5) . ? Ti06 O00Q 2.110(5) . ? Ti06 O00J 2.118(5) . ? Ti06 O00H 2.121(4) . ? Ti07 O014 1.780(5) . ? Ti07 O0C 1.915(5) . ? Ti07 O01A 1.922(6) . ? Ti07 O0D 2.003(5) . ? Ti07 O00S 2.065(4) . ? Ti07 O018 2.135(6) . ? Ti08 O00Y 1.826(5) . ? Ti08 O1 1.903(6) . ? Ti08 O00I 1.929(4) . ? Ti08 O00T 2.002(5) . ? Ti08 O00O 2.051(4) . ? Ti08 O012 2.134(5) . ? Na0A O02A 2.314(8) . ? Na0A O02A 2.314(8) 2_655 ? Na0A O 2.316(7) . ? Na0A O 2.316(7) 2_655 ? Na0A O0E 2.452(7) 2_655 ? Na0A O0E 2.452(7) . ? Na0A C12 2.735(13) . ? Na0B O029 2.314(7) 2_655 ? Na0B O029 2.314(7) . ? Na0B O01X 2.326(8) . ? Na0B O01X 2.327(8) 2_655 ? Na0B O00V 2.434(7) 2_655 ? Na0B O00V 2.434(7) . ? Na0B C01K 2.746(13) . ? O C05H 1.195(11) . ? O0D C01S 1.411(8) . ? O0E C12 1.243(6) . ? O00F C01B 1.237(6) . ? O00G C01E 1.243(8) . ? O00H C01O 1.383(8) . ? O00J C01E 1.239(8) . ? O00K C01I 1.387(8) . ? O00L C01M 1.378(7) . ? O00M C01W 1.331(8) . ? O00N C01Z 1.401(8) . ? O00P C01C 1.247(8) . ? O00Q C01C 1.241(8) . ? O00R C024 1.350(8) . ? O00T C032 1.403(8) . ? O00U C027 1.375(8) . ? O00V C01K 1.251(7) . ? O00W C02M 1.332(8) . ? O00X C03A 1.352(9) . ? O00Y C02J 1.357(8) . ? O00Z C02I 1.381(8) . ? O1 C33 1.28(2) . ? O01A C23 1.391(12) . ? O01X C058 1.211(12) . ? O02A C054 1.282(11) . ? O3 C33 1.33(2) . ? O03F C05B 1.340(12) . ? O09 C01D 1.280(6) . ? O010 C03L 1.283(9) . ? O011 C054 1.220(12) . ? O012 C03L 1.275(8) . ? O013 C01N 1.383(8) . ? O014 C01G 1.393(8) . ? O015 C04Q 1.231(11) . ? O016 C03K 1.380(9) . ? O017 C058 1.255(12) . ? O018 C04Q 1.353(9) . ? O029 C05B 1.244(11) . ? O037 C05H 1.365(12) . ? O057 C23 1.234(13) . ? C01B O00F 1.237(6) 2_655 ? C01B C01K 1.529(14) . ? C01C C01E 1.538(10) . ? C01D O09 1.280(6) 2_655 ? C01D C12 1.495(14) . ? C01F C01N 1.382(10) . ? C01F C01P 1.433(9) . ? C01F C02U 1.528(9) . ? C01G C01H 1.387(10) . ? C01G C01T 1.409(10) . ? C01H C02R 1.410(9) . ? C01H C01R 1.487(9) . ? C01I C020 1.398(9) . ? C01I C02E 1.401(10) . ? C01J C01S 1.395(9) . ? C01J C02V 1.398(10) . ? C01J C01R 1.526(10) . ? C01K O00V 1.251(7) 2_655 ? C01L C027 1.405(10) . ? C01L C02T 1.423(9) . ? C01L C026 1.496(10) . ? C01M C01V 1.378(10) . ? C01M C03D 1.414(10) . ? C01N C02Q 1.382(10) . ? C01O C02C 1.397(9) . ? C01O C023 1.424(10) . ? C01P C033 1.392(10) . ? C01P H01P 0.9500 . ? C01R H01A 0.9900 . ? C01R H01B 0.9900 . ? C01S C02D 1.383(10) . ? C01T C01Y 1.391(9) . ? C01T C02B 1.504(10) . ? C01U C02Z 1.376(10) . ? C01U C024 1.401(9) . ? C01U C03B 1.520(9) . ? C01V C04I 1.410(10) . ? C01V C03G 1.487(10) . ? C01W C028 1.393(10) . ? C01W C03Q 1.412(10) . ? C01Y C021 1.417(10) . ? C01Y H01Y 0.9500 . ? C01Z C034 1.390(10) . ? C01Z C03C 1.398(11) . ? C02B C020 1.530(10) . ? C02B H02A 0.9900 . ? C02B H02B 0.9900 . ? C02C C02H 1.408(9) . ? C02C C02U 1.489(9) . ? C02D C038 1.408(10) . ? C02D C02P 1.514(10) . ? C02E C048 1.391(10) . ? C02E C03B 1.529(10) . ? C02F C036 1.385(10) . ? C02F C02M 1.381(10) . ? C02F C02W 1.511(10) . ? C02G C036 1.401(10) . ? C02G C030 1.409(11) . ? C02G C043 1.519(12) . ? C02H C02O 1.384(10) . ? C02H H02H 0.9500 . ? C02I C046 1.400(11) . ? C02I C03E 1.410(11) . ? C02J C022 1.389(11) . ? C02J C042 1.422(10) . ? C02K C02V 1.371(11) . ? C02K C038 1.389(11) . ? C02K C5 1.479(14) . ? C02L C03O 1.376(11) . ? C02L C02Z 1.421(10) . ? C02L C17 1.481(13) . ? C02M C02Y 1.422(10) . ? C02N C02T 1.380(11) . ? C02N C03Y 1.400(10) . ? C02N C04R 1.548(10) . ? C02O C041 1.390(10) . ? C02O C044 1.533(10) . ? C02P C028 1.518(10) . ? C02P H02C 0.9900 . ? C02P H02D 0.9900 . ? C02Q C031 1.391(9) . ? C02Q C03G 1.507(10) . ? C02R C021 1.361(10) . ? C02R H02R 0.9500 . ? C02S C034 1.489(11) . ? C02S C03H 1.502(10) . ? C02S H02E 0.9900 . ? C02S H02F 0.9900 . ? C02T H02T 0.9500 . ? C02U H02G 0.9900 . ? C02U H02I 0.9900 . ? C02V H02V 0.9500 . ? C02W C03D 1.514(10) . ? C02W H02J 0.9900 . ? C02W H02K 0.9900 . ? C02X C027 1.387(10) . ? C02X C03Y 1.389(9) . ? C02X C03X 1.525(10) . ? C02Y C030 1.402(10) . ? C02Y C03S 1.526(10) . ? C02Z H02Z 0.9500 . ? C03A C03T 1.394(10) . ? C03A C04M 1.405(10) . ? C03B H03A 0.9900 . ? C03B H03B 0.9900 . ? C03C C049 1.390(10) . ? C03C C045 1.537(11) . ? C03D C04X 1.391(10) . ? C03E C052 1.394(11) . ? C03E C03R 1.491(10) . ? C03G H03C 0.9900 . ? C03G H03D 0.9900 . ? C03H C03K 1.402(11) . ? C03H C03M 1.417(10) . ? C03I C032 1.408(10) . ? C03I C04H 1.407(10) . ? C03I C03N 1.491(10) . ? C03J C03P 1.404(11) . ? C03J C022 1.411(9) . ? C03J H03J 0.9500 . ? C03K C03V 1.406(11) . ? C03L C04K 1.472(11) . ? C03M C04E 1.382(11) . ? C03M H03M 0.9500 . ? C03N C022 1.496(10) . ? C03N H03E 0.9900 . ? C03N H03F 0.9900 . ? C03O C035 1.414(11) . ? C03O H03O 0.9500 . ? C03P C03Z 1.377(12) . ? C03P C1 1.536(12) . ? C03Q C04C 1.364(11) . ? C03Q C03X 1.542(11) . ? C03R C042 1.514(11) . ? C03R H03G 0.9900 . ? C03R H03H 0.9900 . ? C03S C03U 1.550(10) . ? C03S H03I 0.9900 . ? C03S H03K 0.9900 . ? C03T C04O 1.385(11) . ? C03T C040 1.500(10) . ? C03U C03W 1.355(10) . ? C03U C032 1.394(10) . ? C03V C04Y 1.384(10) . ? C03V C026 1.500(10) . ? C03W C04J 1.400(11) . ? C03W H03W 0.9500 . ? C03X H03L 0.9900 . ? C03X H03N 0.9900 . ? C03Y H03Y 0.9500 . ? C03Z C042 1.385(10) . ? C03Z H03Z 0.9501 . ? C17 C54 1.487(15) . ? C17 C16 1.524(16) . ? C17 C4 1.538(15) . ? C04B C04D 1.338(12) . ? C04B C034 1.418(11) . ? C04B H04B 0.9500 . ? C04C C04L 1.387(12) . ? C04C H04C 0.9500 . ? C04D C049 1.396(12) . ? C04D C40 1.579(12) . ? C04E C04Y 1.358(11) . ? C04E C04W 1.574(11) . ? C52 C53 1.455(17) . ? C52 C51 1.487(17) . ? C52 C021 1.515(12) . ? C52 C50 1.613(19) . ? C04G C028 1.369(11) . ? C04G C04L 1.415(11) . ? C04G H04G 0.9500 . ? C04H C04J 1.402(12) . ? C04H H04H 0.9500 . ? C04I C05A 1.378(12) . ? C04I H04I 0.9500 . ? C04J C48 1.544(13) . ? C04K H04A 0.9800 . ? C04K H04D 0.9800 . ? C04K H04E 0.9800 . ? C04L C28 1.577(15) . ? C04M C04Z 1.393(11) . ? C04M C04S 1.511(11) . ? C04O C055 1.403(11) . ? C04O H04O 0.9500 . ? C04P C044 1.516(12) . ? C04P H04F 0.9800 . ? C04P H04J 0.9800 . ? C04P H04K 0.9800 . ? C04Q C10 1.518(13) . ? C04R C050 1.519(12) . ? C04R C047 1.536(11) . ? C04R C051 1.542(12) . ? C04S C046 1.501(12) . ? C04S H04L 0.9900 . ? C04S H04M 0.9900 . ? C04T C05K 1.503(13) . ? C04T C05C 1.531(12) . ? C04T C05U 1.560(14) . ? C04T C033 1.582(11) . ? C1 C18A 1.324(18) . ? C1 C3 1.591(15) . ? C1 C2 1.583(19) . ? C1 C16A 1.62(2) . ? C1 C18 1.92(3) . ? C04V C039 1.402(11) . ? C04V C048 1.410(11) . ? C04V C20 1.525(13) . ? C04W C05O 1.480(14) . ? C04W C05L 1.558(13) . ? C04W C05V 1.589(17) . ? C04X C05A 1.434(12) . ? C04X H04X 0.9500 . ? C04Y H04Y 0.9500 . ? C04Z C055 1.391(12) . ? C04Z H04Z 0.9500 . ? C47 C48 1.463(16) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C05A C11 1.585(14) . ? C05B C05J 1.468(14) . ? C05C H05A 0.9800 . ? C05C H05B 0.9800 . ? C05C H05C 0.9800 . ? C5 C8 1.400(17) . ? C5 C6 1.493(18) . ? C5 C7 1.60(2) . ? C20 C13 1.395(14) . ? C20 C22 1.430(14) . ? C20 C46 1.779(19) . ? C05G C05H 1.511(12) . ? C05G H05D 0.9800 . ? C05G H05E 0.9800 . ? C05G H05F 0.9800 . ? C05J H05G 0.9800 . ? C05J H05H 0.9800 . ? C05J H05I 0.9800 . ? C05K H05J 0.9800 . ? C05K H05K 0.9800 . ? C05K H05L 0.9800 . ? C05L H05M 0.9800 . ? C05L H05N 0.9800 . ? C05L H05O 0.9800 . ? C34 C45 1.479(18) . ? C34 C37 1.496(15) . ? C34 C32 1.511(17) . ? C34 C055 1.548(14) . ? C05O H05P 0.9800 . ? C05O H05Q 0.9800 . ? C05O H05R 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C05Q C054 1.537(14) . ? C05Q H05S 0.9800 . ? C05Q H05T 0.9800 . ? C05Q H05U 0.9800 . ? C40 C29 1.411(15) . ? C40 C06A 1.418(15) . ? C40 C43 1.691(19) . ? C05S C23 1.483(15) . ? C05S H05V 0.9800 . ? C05S H05W 0.9800 . ? C05S H05X 0.9800 . ? C05U H05Y 0.9800 . ? C05U H 0.9800 . ? C05U HA 0.9800 . ? C05V H05Z 0.9800 . ? C05V HB 0.9800 . ? C05V HC 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C48 C36 1.394(18) . ? C48 C38 1.69(2) . ? C06A H06A 0.9800 . ? C06A H06B 0.9800 . ? C06A H06C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C46 H46A 0.9802 . ? C46 H46B 0.9802 . ? C46 H46C 0.9798 . ? C49 C11 1.487(15) . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C21 C11 1.437(17) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C30 1.564(19) . ? C12 O0E 1.243(6) 2_655 ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C19 C052 1.369(14) . ? C19 C31 1.460(15) . ? C19 C25 1.529(9) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C020 C039 1.372(10) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C023 C041 1.359(9) . ? C023 C040 1.505(10) . ? C024 C035 1.393(9) . ? C25 C44 1.46(2) . ? C25 C39 1.483(9) . ? C25 C14 1.52(2) . ? C026 H02L 0.9900 . ? C026 H02M 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C27 C33 1.485(10) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C9A 1.35(3) . ? C28 C41A 1.517(10) . ? C28 C41 1.53(3) . ? C28 C066 1.560(17) . ? C28 C9 1.74(2) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C030 H030 0.9500 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C046 1.402(12) . ? C31 H31 0.9500 . ? C031 C033 1.399(10) . ? C031 H031 0.9500 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C035 C045 1.497(10) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C036 H036 0.9500 . ? C038 H038 0.9500 . ? C039 H039 0.9500 . ? C040 H04N 0.9900 . ? C040 H04P 0.9900 . ? C041 H041 0.9500 . ? C043 C35 1.34(3) . ? C043 C42 1.539(15) . ? C043 C24 1.56(2) . ? C043 C15 1.64(2) . ? C043 C26 1.64(2) . ? C044 C059 1.534(12) . ? C044 C053 1.540(12) . ? C045 H04Q 0.9900 . ? C045 H04R 0.9900 . ? C047 H04S 0.9800 . ? C047 H04T 0.9800 . ? C047 H04U 0.9800 . ? C048 H048 0.9500 . ? C049 H049 0.9500 . ? C050 H05 0.9800 . ? C050 HD 0.9800 . ? C050 HE 0.9800 . ? C051 H1 0.9800 . ? C051 HF 0.9800 . ? C051 HG 0.9800 . ? C052 H052 0.9500 . ? C053 H2 0.9800 . ? C053 HH 0.9800 . ? C053 HI 0.9800 . ? C058 C065 1.568(15) . ? C059 H3 0.9800 . ? C059 HJ 0.9800 . ? C059 HK 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9795 . ? C13 H13C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C065 H06D 0.9800 . ? C065 H06E 0.9800 . ? C065 H06F 0.9800 . ? C066 H06G 0.9800 . ? C066 H06H 0.9800 . ? C066 H06I 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C9A H9AA 0.9800 . ? C9A H9AB 0.9800 . ? C9A H9AC 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16A H16D 0.9800 . ? C16A H16E 0.9800 . ? C16A H16F 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C41A H41A 0.9800 . ? C41A H41B 0.9800 . ? C41A H41C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9798 . ? C35 H35C 0.9802 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C18A H18D 0.9800 . ? C18A H18E 0.9800 . ? C18A H18F 0.9800 . ? C41 H41D 0.9800 . ? C41 H41E 0.9800 . ? C41 H41F 0.9800 . ? O05X C05Y 1.229(16) . ? O06B C05Y 1.244(16) . ? C05Y C06C 1.491(19) . ? C06C H06J 0.9800 . ? C06C H06K 0.9800 . ? C06C H06L 0.9800 . ? C39 H39A 0.9795 . ? C39 H39B 0.9801 . ? C39 H39C 0.9802 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C44 H44A 0.9796 . ? C44 H44B 0.9798 . ? C44 H44C 0.9796 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O00R Ti01 O00K 93.6(2) . . ? O00R Ti01 O0C 101.8(2) . . ? O00K Ti01 O0C 104.16(19) . . ? O00R Ti01 O00P 164.1(2) . . ? O00K Ti01 O00P 87.22(19) . . ? O0C Ti01 O00P 93.4(2) . . ? O00R Ti01 O00G 87.6(2) . . ? O00K Ti01 O00G 97.83(19) . . ? O0C Ti01 O00G 155.40(17) . . ? O00P Ti01 O00G 76.6(2) . . ? O00R Ti01 O00N 90.72(18) . . ? O00K Ti01 O00N 175.7(2) . . ? O0C Ti01 O00N 74.91(17) . . ? O00P Ti01 O00N 88.59(18) . . ? O00G Ti01 O00N 82.33(17) . . ? O00R Ti01 Ti05 106.61(15) . . ? O00K Ti01 Ti05 139.51(15) . . ? O0C Ti01 Ti05 38.27(12) . . ? O00P Ti01 Ti05 82.38(13) . . ? O00G Ti01 Ti05 117.31(12) . . ? O00N Ti01 Ti05 38.42(12) . . ? O00M Ti02 O00U 93.4(2) . . ? O00M Ti02 O00S 106.2(2) . . ? O00U Ti02 O00S 102.6(2) . . ? O00M Ti02 O0D 88.97(18) . . ? O00U Ti02 O0D 177.6(2) . . ? O00S Ti02 O0D 76.23(18) . . ? O00M Ti02 O00V 164.8(2) . . ? O00U Ti02 O00V 87.04(18) . . ? O00S Ti02 O00V 88.5(2) . . ? O0D Ti02 O00V 90.84(16) . . ? O00M Ti02 O00F 88.5(2) . . ? O00U Ti02 O00F 94.84(18) . . ? O00S Ti02 O00F 156.27(18) . . ? O0D Ti02 O00F 85.68(16) . . ? O00V Ti02 O00F 76.37(19) . . ? O00M Ti02 Ti07 100.69(15) . . ? O00U Ti02 Ti07 140.80(16) . . ? O00S Ti02 Ti07 38.30(13) . . ? O0D Ti02 Ti07 37.97(12) . . ? O00V Ti02 Ti07 88.34(12) . . ? O00F Ti02 Ti07 121.71(11) . . ? O00W Ti03 O00L 93.4(2) . . ? O00W Ti03 O00O 106.6(2) . . ? O00L Ti03 O00O 102.15(19) . . ? O00W Ti03 O0E 165.0(2) . . ? O00L Ti03 O0E 90.36(18) . . ? O00O Ti03 O0E 86.66(19) . . ? O00W Ti03 O09 88.6(2) . . ? O00L Ti03 O09 96.70(19) . . ? O00O Ti03 O09 154.82(18) . . ? O0E Ti03 O09 76.59(19) . . ? O00W Ti03 O00T 87.48(19) . . ? O00L Ti03 O00T 177.5(2) . . ? O00O Ti03 O00T 75.32(18) . . ? O0E Ti03 O00T 89.38(17) . . ? O09 Ti03 O00T 85.69(17) . . ? O00W Ti03 Ti08 98.56(16) . . ? O00L Ti03 Ti08 139.62(15) . . ? O00O Ti03 Ti08 37.48(12) . . ? O0E Ti03 Ti08 87.81(13) . . ? O09 Ti03 Ti08 121.89(12) . . ? O00T Ti03 Ti08 37.84(13) . . ? O013 Ti04 O00O 113.6(2) . . ? O013 Ti04 O011 83.8(2) . . ? O00O Ti04 O011 93.9(2) . . ? O013 Ti04 O010 91.8(2) . . ? O00O Ti04 O010 83.1(2) . . ? O011 Ti04 O010 173.2(2) . . ? O013 Ti04 O00H 94.9(2) . . ? O00O Ti04 O00H 149.60(18) . . ? O011 Ti04 O00H 99.6(2) . . ? O010 Ti04 O00H 85.9(2) . . ? O013 Ti04 O00I 166.2(2) . . ? O00O Ti04 O00I 78.21(17) . . ? O011 Ti04 O00I 88.32(19) . . ? O010 Ti04 O00I 96.99(19) . . ? O00H Ti04 O00I 75.10(17) . . ? O013 Ti04 Ti08 154.60(17) . . ? O00O Ti04 Ti08 41.30(12) . . ? O011 Ti04 Ti08 99.55(16) . . ? O010 Ti04 Ti08 82.24(14) . . ? O00H Ti04 Ti08 109.12(13) . . ? O00I Ti04 Ti08 38.37(12) . . ? O013 Ti04 Ti06 132.45(17) . . ? O00O Ti04 Ti06 113.43(13) . . ? O011 Ti04 Ti06 86.50(16) . . ? O010 Ti04 Ti06 100.28(15) . . ? O00H Ti04 Ti06 41.36(12) . . ? O00I Ti04 Ti06 35.21(12) . . ? Ti08 Ti04 Ti06 72.95(5) . . ? O016 Ti05 O00S 111.4(2) . . ? O016 Ti05 O017 83.9(2) . . ? O00S Ti05 O017 93.0(2) . . ? O016 Ti05 O00N 96.6(2) . . ? O00S Ti05 O00N 150.37(18) . . ? O017 Ti05 O00N 99.6(2) . . ? O016 Ti05 O015 90.4(2) . . ? O00S Ti05 O015 84.5(2) . . ? O017 Ti05 O015 172.4(2) . . ? O00N Ti05 O015 85.9(2) . . ? O016 Ti05 O0C 167.7(2) . . ? O00S Ti05 O0C 78.38(17) . . ? O017 Ti05 O0C 88.4(2) . . ? O00N Ti05 O0C 75.31(17) . . ? O015 Ti05 O0C 98.1(2) . . ? O016 Ti05 Ti07 152.85(18) . . ? O00S Ti05 Ti07 41.61(12) . . ? O017 Ti05 Ti07 98.31(18) . . ? O00N Ti05 Ti07 109.55(13) . . ? O015 Ti05 Ti07 84.58(15) . . ? O0C Ti05 Ti07 37.99(13) . . ? O016 Ti05 Ti01 134.40(18) . . ? O00S Ti05 Ti01 113.39(13) . . ? O017 Ti05 Ti01 85.69(16) . . ? O00N Ti05 Ti01 42.07(12) . . ? O015 Ti05 Ti01 101.92(16) . . ? O0C Ti05 Ti01 35.02(12) . . ? Ti07 Ti05 Ti01 72.65(4) . . ? O00X Ti06 O00Z 93.7(2) . . ? O00X Ti06 O00I 101.7(2) . . ? O00Z Ti06 O00I 104.1(2) . . ? O00X Ti06 O00Q 163.8(2) . . ? O00Z Ti06 O00Q 86.1(2) . . ? O00I Ti06 O00Q 94.0(2) . . ? O00X Ti06 O00J 87.0(2) . . ? O00Z Ti06 O00J 96.5(2) . . ? O00I Ti06 O00J 156.97(17) . . ? O00Q Ti06 O00J 76.9(2) . . ? O00X Ti06 O00H 92.22(19) . . ? O00Z Ti06 O00H 174.0(2) . . ? O00I Ti06 O00H 75.71(17) . . ? O00Q Ti06 O00H 87.93(18) . . ? O00J Ti06 O00H 82.76(17) . . ? O00X Ti06 Ti04 106.97(16) . . ? O00Z Ti06 Ti04 139.50(16) . . ? O00I Ti06 Ti04 38.58(12) . . ? O00Q Ti06 Ti04 83.06(13) . . ? O00J Ti06 Ti04 118.55(12) . . ? O00H Ti06 Ti04 38.64(13) . . ? O014 Ti07 O0C 100.3(2) . . ? O014 Ti07 O01A 85.8(2) . . ? O0C Ti07 O01A 106.5(2) . . ? O014 Ti07 O0D 93.1(2) . . ? O0C Ti07 O0D 152.53(17) . . ? O01A Ti07 O0D 98.3(2) . . ? O014 Ti07 O00S 116.1(2) . . ? O0C Ti07 O00S 77.98(17) . . ? O01A Ti07 O00S 157.0(2) . . ? O0D Ti07 O00S 74.59(17) . . ? O014 Ti07 O018 162.5(2) . . ? O0C Ti07 O018 86.4(2) . . ? O01A Ti07 O018 76.9(2) . . ? O0D Ti07 O018 87.8(2) . . ? O00S Ti07 O018 81.0(2) . . ? O014 Ti07 Ti05 121.19(18) . . ? O0C Ti07 Ti05 41.31(12) . . ? O01A Ti07 Ti05 137.16(19) . . ? O0D Ti07 Ti05 111.41(12) . . ? O00S Ti07 Ti05 37.89(12) . . ? O018 Ti07 Ti05 74.24(16) . . ? O014 Ti07 Ti02 107.81(17) . . ? O0C Ti07 Ti02 112.56(13) . . ? O01A Ti07 Ti02 134.94(19) . . ? O0D Ti07 Ti02 40.04(12) . . ? O00S Ti07 Ti02 34.58(12) . . ? O018 Ti07 Ti02 83.91(15) . . ? Ti05 Ti07 Ti02 72.03(4) . . ? O00Y Ti08 O1 87.4(2) . . ? O00Y Ti08 O00I 97.1(2) . . ? O1 Ti08 O00I 107.6(3) . . ? O00Y Ti08 O00T 92.9(2) . . ? O1 Ti08 O00T 97.6(3) . . ? O00I Ti08 O00T 153.21(18) . . ? O00Y Ti08 O00O 112.6(2) . . ? O1 Ti08 O00O 158.7(2) . . ? O00I Ti08 O00O 78.20(17) . . ? O00T Ti08 O00O 75.01(17) . . ? O00Y Ti08 O012 165.8(2) . . ? O1 Ti08 O012 78.4(2) . . ? O00I Ti08 O012 88.0(2) . . ? O00T Ti08 O012 88.3(2) . . ? O00O Ti08 O012 81.41(18) . . ? O00Y Ti08 Ti04 117.55(16) . . ? O1 Ti08 Ti04 138.6(2) . . ? O00I Ti08 Ti04 41.35(12) . . ? O00T Ti08 Ti04 112.34(13) . . ? O00O Ti08 Ti04 38.31(13) . . ? O012 Ti08 Ti04 74.77(14) . . ? O00Y Ti08 Ti03 107.14(17) . . ? O1 Ti08 Ti03 134.9(2) . . ? O00I Ti08 Ti03 112.38(13) . . ? O00T Ti08 Ti03 40.83(12) . . ? O00O Ti08 Ti03 34.18(13) . . ? O012 Ti08 Ti03 82.88(14) . . ? Ti04 Ti08 Ti03 71.89(5) . . ? O02A Na0A O02A 130.7(5) . 2_655 ? O02A Na0A O 86.0(3) . . ? O02A Na0A O 87.0(3) 2_655 . ? O02A Na0A O 87.0(3) . 2_655 ? O02A Na0A O 86.0(3) 2_655 2_655 ? O Na0A O 163.2(5) . 2_655 ? O02A Na0A O0E 139.2(3) . 2_655 ? O02A Na0A O0E 89.2(2) 2_655 2_655 ? O Na0A O0E 88.4(2) . 2_655 ? O Na0A O0E 106.8(2) 2_655 2_655 ? O02A Na0A O0E 89.2(2) . . ? O02A Na0A O0E 139.2(3) 2_655 . ? O Na0A O0E 106.8(2) . . ? O Na0A O0E 88.4(2) 2_655 . ? O0E Na0A O0E 54.0(2) 2_655 . ? O02A Na0A C12 114.6(2) . . ? O02A Na0A C12 114.6(2) 2_655 . ? O Na0A C12 98.4(2) . . ? O Na0A C12 98.4(2) 2_655 . ? O0E Na0A C12 27.02(12) 2_655 . ? O0E Na0A C12 27.02(12) . . ? O029 Na0B O029 162.7(5) 2_655 . ? O029 Na0B O01X 87.9(3) 2_655 . ? O029 Na0B O01X 84.9(3) . . ? O029 Na0B O01X 84.9(3) 2_655 2_655 ? O029 Na0B O01X 87.9(3) . 2_655 ? O01X Na0B O01X 130.9(6) . 2_655 ? O029 Na0B O00V 104.0(2) 2_655 2_655 ? O029 Na0B O00V 91.5(2) . 2_655 ? O01X Na0B O00V 140.3(3) . 2_655 ? O01X Na0B O00V 88.3(3) 2_655 2_655 ? O029 Na0B O00V 91.5(2) 2_655 . ? O029 Na0B O00V 104.0(2) . . ? O01X Na0B O00V 88.3(3) . . ? O01X Na0B O00V 140.3(3) 2_655 . ? O00V Na0B O00V 54.2(3) 2_655 . ? O029 Na0B C01K 98.7(2) 2_655 . ? O029 Na0B C01K 98.7(2) . . ? O01X Na0B C01K 114.5(3) . . ? O01X Na0B C01K 114.5(3) 2_655 . ? O00V Na0B C01K 27.11(13) 2_655 . ? O00V Na0B C01K 27.11(13) . . ? C05H O Na0A 132.9(7) . . ? Ti01 O0C Ti07 150.7(2) . . ? Ti01 O0C Ti05 106.71(19) . . ? Ti07 O0C Ti05 100.70(19) . . ? C01S O0D Ti07 130.0(4) . . ? C01S O0D Ti02 127.9(4) . . ? Ti07 O0D Ti02 101.99(19) . . ? C12 O0E Ti03 116.2(6) . . ? C12 O0E Na0A 89.3(6) . . ? Ti03 O0E Na0A 154.5(2) . . ? C01B O00F Ti02 116.2(5) . . ? C01E O00G Ti01 116.3(5) . . ? C01O O00H Ti04 128.6(4) . . ? C01O O00H Ti06 131.1(4) . . ? Ti04 O00H Ti06 100.00(19) . . ? Ti06 O00I Ti08 150.1(2) . . ? Ti06 O00I Ti04 106.21(19) . . ? Ti08 O00I Ti04 100.28(19) . . ? C01E O00J Ti06 115.4(5) . . ? C01I O00K Ti01 130.4(4) . . ? C01M O00L Ti03 136.6(4) . . ? C01W O00M Ti02 142.7(4) . . ? C01Z O00N Ti05 128.5(4) . . ? C01Z O00N Ti01 131.9(4) . . ? Ti05 O00N Ti01 99.52(19) . . ? Ti03 O00O Ti04 148.2(2) . . ? Ti03 O00O Ti08 108.3(2) . . ? Ti04 O00O Ti08 100.4(2) . . ? C01C O00P Ti01 115.8(5) . . ? C01C O00Q Ti06 115.6(5) . . ? C024 O00R Ti01 140.0(4) . . ? Ti02 O00S Ti05 150.0(2) . . ? Ti02 O00S Ti07 107.1(2) . . ? Ti05 O00S Ti07 100.50(19) . . ? C032 O00T Ti08 131.5(4) . . ? C032 O00T Ti03 127.0(4) . . ? Ti08 O00T Ti03 101.33(19) . . ? C027 O00U Ti02 138.4(5) . . ? C01K O00V Ti02 114.4(6) . . ? C01K O00V Na0B 90.5(6) . . ? Ti02 O00V Na0B 154.7(3) . . ? C02M O00W Ti03 143.7(5) . . ? C03A O00X Ti06 141.2(5) . . ? C02J O00Y Ti08 139.8(5) . . ? C02I O00Z Ti06 130.8(5) . . ? C33 O1 Ti08 139.4(11) . . ? C23 O01A Ti07 139.2(6) . . ? C058 O01X Na0B 127.9(7) . . ? C054 O02A Na0A 124.7(6) . . ? C01D O09 Ti03 114.6(5) . . ? C03L O010 Ti04 127.9(5) . . ? C054 O011 Ti04 154.0(7) . . ? C03L O012 Ti08 130.5(5) . . ? C01N O013 Ti04 147.8(5) . . ? C01G O014 Ti07 143.6(5) . . ? C04Q O015 Ti05 124.3(5) . . ? C03K O016 Ti05 144.7(5) . . ? C058 O017 Ti05 156.0(7) . . ? C04Q O018 Ti07 129.2(6) . . ? C05B O029 Na0B 133.8(7) . . ? O00F C01B O00F 129.9(9) . 2_655 ? O00F C01B C01K 115.0(5) . . ? O00F C01B C01K 115.0(5) 2_655 . ? O00Q C01C O00P 127.7(7) . . ? O00Q C01C C01E 116.0(7) . . ? O00P C01C C01E 116.3(7) . . ? O09 C01D O09 127.5(10) . 2_655 ? O09 C01D C12 116.2(5) . . ? O09 C01D C12 116.2(5) 2_655 . ? O00J C01E O00G 128.9(7) . . ? O00J C01E C01C 116.1(7) . . ? O00G C01E C01C 115.0(7) . . ? C01N C01F C01P 117.5(6) . . ? C01N C01F C02U 122.9(6) . . ? C01P C01F C02U 119.3(7) . . ? C01H C01G O014 118.4(6) . . ? C01H C01G C01T 122.4(6) . . ? O014 C01G C01T 119.0(7) . . ? C01G C01H C02R 117.3(6) . . ? C01G C01H C01R 121.5(6) . . ? C02R C01H C01R 121.2(7) . . ? O00K C01I C020 117.2(6) . . ? O00K C01I C02E 120.4(6) . . ? C020 C01I C02E 122.4(7) . . ? C01S C01J C02V 117.4(7) . . ? C01S C01J C01R 122.8(6) . . ? C02V C01J C01R 119.7(6) . . ? O00V C01K O00V 124.9(11) 2_655 . ? O00V C01K C01B 117.6(5) 2_655 . ? O00V C01K C01B 117.6(5) . . ? O00V C01K Na0B 62.4(5) 2_655 . ? O00V C01K Na0B 62.4(5) . . ? C01B C01K Na0B 180.0 . . ? C027 C01L C02T 118.1(7) . . ? C027 C01L C026 120.5(6) . . ? C02T C01L C026 121.1(7) . . ? C01V C01M O00L 117.5(7) . . ? C01V C01M C03D 122.0(6) . . ? O00L C01M C03D 120.4(6) . . ? C01F C01N C02Q 122.6(6) . . ? C01F C01N O013 119.2(6) . . ? C02Q C01N O013 118.2(7) . . ? O00H C01O C02C 118.0(7) . . ? O00H C01O C023 121.5(6) . . ? C02C C01O C023 120.4(6) . . ? C033 C01P C01F 120.8(7) . . ? C033 C01P H01P 119.6 . . ? C01F C01P H01P 119.6 . . ? C01H C01R C01J 114.2(6) . . ? C01H C01R H01A 108.7 . . ? C01J C01R H01A 108.7 . . ? C01H C01R H01B 108.7 . . ? C01J C01R H01B 108.7 . . ? H01A C01R H01B 107.6 . . ? C02D C01S C01J 122.0(7) . . ? C02D C01S O0D 121.0(6) . . ? C01J C01S O0D 117.0(7) . . ? C01Y C01T C01G 116.9(7) . . ? C01Y C01T C02B 122.5(7) . . ? C01G C01T C02B 120.4(6) . . ? C02Z C01U C024 116.7(7) . . ? C02Z C01U C03B 121.5(7) . . ? C024 C01U C03B 121.4(6) . . ? C01M C01V C04I 118.8(7) . . ? C01M C01V C03G 121.5(6) . . ? C04I C01V C03G 119.6(7) . . ? O00M C01W C028 119.4(6) . . ? O00M C01W C03Q 119.6(7) . . ? C028 C01W C03Q 121.0(8) . . ? C01T C01Y C021 122.9(7) . . ? C01T C01Y H01Y 118.6 . . ? C021 C01Y H01Y 118.6 . . ? C034 C01Z O00N 118.0(7) . . ? C034 C01Z C03C 121.0(7) . . ? O00N C01Z C03C 121.0(7) . . ? C01T C02B C020 117.4(6) . . ? C01T C02B H02A 107.9 . . ? C020 C02B H02A 107.9 . . ? C01T C02B H02B 107.9 . . ? C020 C02B H02B 107.9 . . ? H02A C02B H02B 107.2 . . ? C01O C02C C02H 118.4(7) . . ? C01O C02C C02U 122.1(6) . . ? C02H C02C C02U 119.4(6) . . ? C01S C02D C038 116.5(7) . . ? C01S C02D C02P 124.5(7) . . ? C038 C02D C02P 118.9(7) . . ? C048 C02E C01I 117.1(7) . . ? C048 C02E C03B 119.9(7) . . ? C01I C02E C03B 122.8(7) . . ? C036 C02F C02M 117.6(7) . . ? C036 C02F C02W 120.9(7) . . ? C02M C02F C02W 120.8(7) . . ? C036 C02G C030 118.4(7) . . ? C036 C02G C043 122.8(8) . . ? C030 C02G C043 118.8(7) . . ? C02O C02H C02C 122.4(7) . . ? C02O C02H H02H 118.8 . . ? C02C C02H H02H 118.8 . . ? O00Z C02I C046 119.6(7) . . ? O00Z C02I C03E 117.2(7) . . ? C046 C02I C03E 123.2(7) . . ? O00Y C02J C022 119.8(7) . . ? O00Y C02J C042 118.8(7) . . ? C022 C02J C042 121.3(6) . . ? C02V C02K C038 115.3(7) . . ? C02V C02K C5 122.8(9) . . ? C038 C02K C5 121.8(10) . . ? C03O C02L C02Z 115.8(7) . . ? C03O C02L C17 123.4(8) . . ? C02Z C02L C17 120.7(8) . . ? O00W C02M C02F 119.8(7) . . ? O00W C02M C02Y 117.9(6) . . ? C02F C02M C02Y 122.3(7) . . ? C02T C02N C03Y 117.9(7) . . ? C02T C02N C04R 122.3(7) . . ? C03Y C02N C04R 119.5(8) . . ? C02H C02O C041 116.2(7) . . ? C02H C02O C044 122.8(7) . . ? C041 C02O C044 120.9(7) . . ? C02D C02P C028 114.7(6) . . ? C02D C02P H02C 108.6 . . ? C028 C02P H02C 108.6 . . ? C02D C02P H02D 108.6 . . ? C028 C02P H02D 108.6 . . ? H02C C02P H02D 107.6 . . ? C01N C02Q C031 118.3(7) . . ? C01N C02Q C03G 120.1(6) . . ? C031 C02Q C03G 121.5(7) . . ? C021 C02R C01H 123.5(7) . . ? C021 C02R H02R 118.3 . . ? C01H C02R H02R 118.3 . . ? C034 C02S C03H 117.8(7) . . ? C034 C02S H02E 107.8 . . ? C03H C02S H02E 107.8 . . ? C034 C02S H02F 107.8 . . ? C03H C02S H02F 107.8 . . ? H02E C02S H02F 107.2 . . ? C02N C02T C01L 121.0(7) . . ? C02N C02T H02T 119.5 . . ? C01L C02T H02T 119.5 . . ? C02C C02U C01F 117.4(6) . . ? C02C C02U H02G 108.0 . . ? C01F C02U H02G 108.0 . . ? C02C C02U H02I 108.0 . . ? C01F C02U H02I 108.0 . . ? H02G C02U H02I 107.2 . . ? C02K C02V C01J 124.2(7) . . ? C02K C02V H02V 117.9 . . ? C01J C02V H02V 117.9 . . ? C02F C02W C03D 121.2(7) . . ? C02F C02W H02J 107.0 . . ? C03D C02W H02J 107.0 . . ? C02F C02W H02K 107.0 . . ? C03D C02W H02K 107.0 . . ? H02J C02W H02K 106.8 . . ? C027 C02X C03Y 117.0(7) . . ? C027 C02X C03X 122.7(6) . . ? C03Y C02X C03X 119.6(7) . . ? C030 C02Y C02M 118.3(7) . . ? C030 C02Y C03S 120.5(7) . . ? C02M C02Y C03S 121.1(7) . . ? C01U C02Z C02L 124.3(7) . . ? C01U C02Z H02Z 117.8 . . ? C02L C02Z H02Z 117.8 . . ? O00X C03A C03T 117.2(7) . . ? O00X C03A C04M 119.5(7) . . ? C03T C03A C04M 123.3(8) . . ? C01U C03B C02E 120.5(6) . . ? C01U C03B H03A 107.2 . . ? C02E C03B H03A 107.2 . . ? C01U C03B H03B 107.2 . . ? C02E C03B H03B 107.2 . . ? H03A C03B H03B 106.8 . . ? C049 C03C C01Z 117.4(8) . . ? C049 C03C C045 118.2(8) . . ? C01Z C03C C045 124.4(6) . . ? C04X C03D C01M 117.0(7) . . ? C04X C03D C02W 119.8(7) . . ? C01M C03D C02W 122.7(6) . . ? C052 C03E C02I 116.8(8) . . ? C052 C03E C03R 124.1(8) . . ? C02I C03E C03R 119.0(6) . . ? C01V C03G C02Q 118.8(6) . . ? C01V C03G H03C 107.6 . . ? C02Q C03G H03C 107.6 . . ? C01V C03G H03D 107.6 . . ? C02Q C03G H03D 107.6 . . ? H03C C03G H03D 107.0 . . ? C03K C03H C03M 115.3(7) . . ? C03K C03H C02S 123.6(6) . . ? C03M C03H C02S 120.8(7) . . ? C032 C03I C04H 117.9(8) . . ? C032 C03I C03N 123.3(7) . . ? C04H C03I C03N 118.8(7) . . ? C03P C03J C022 122.9(8) . . ? C03P C03J H03J 118.5 . . ? C022 C03J H03J 118.5 . . ? O016 C03K C03V 117.7(7) . . ? O016 C03K C03H 118.8(7) . . ? C03V C03K C03H 123.5(7) . . ? O012 C03L O010 122.4(7) . . ? O012 C03L C04K 119.6(7) . . ? O010 C03L C04K 118.0(7) . . ? C04E C03M C03H 122.3(8) . . ? C04E C03M H03M 118.8 . . ? C03H C03M H03M 118.8 . . ? C03I C03N C022 113.7(6) . . ? C03I C03N H03E 108.8 . . ? C022 C03N H03E 108.8 . . ? C03I C03N H03F 108.8 . . ? C022 C03N H03F 108.8 . . ? H03E C03N H03F 107.7 . . ? C02L C03O C035 123.1(7) . . ? C02L C03O H03O 118.5 . . ? C035 C03O H03O 118.5 . . ? C03Z C03P C03J 115.8(7) . . ? C03Z C03P C1 124.8(9) . . ? C03J C03P C1 119.1(9) . . ? C04C C03Q C01W 118.4(8) . . ? C04C C03Q C03X 121.2(7) . . ? C01W C03Q C03X 119.7(7) . . ? C03E C03R C042 115.8(7) . . ? C03E C03R H03G 108.3 . . ? C042 C03R H03G 108.3 . . ? C03E C03R H03H 108.3 . . ? C042 C03R H03H 108.3 . . ? H03G C03R H03H 107.4 . . ? C02Y C03S C03U 112.5(6) . . ? C02Y C03S H03I 109.1 . . ? C03U C03S H03I 109.1 . . ? C02Y C03S H03K 109.1 . . ? C03U C03S H03K 109.1 . . ? H03I C03S H03K 107.8 . . ? C04O C03T C03A 116.2(7) . . ? C04O C03T C040 124.4(7) . . ? C03A C03T C040 119.3(7) . . ? C03W C03U C032 118.6(7) . . ? C03W C03U C03S 119.3(8) . . ? C032 C03U C03S 121.9(7) . . ? C04Y C03V C03K 115.5(8) . . ? C04Y C03V C026 123.9(7) . . ? C03K C03V C026 120.3(6) . . ? C03U C03W C04J 123.8(8) . . ? C03U C03W H03W 118.1 . . ? C04J C03W H03W 118.1 . . ? C02X C03X C03Q 123.1(7) . . ? C02X C03X H03L 106.6 . . ? C03Q C03X H03L 106.6 . . ? C02X C03X H03N 106.6 . . ? C03Q C03X H03N 106.6 . . ? H03L C03X H03N 106.5 . . ? C02X C03Y C02N 123.7(7) . . ? C02X C03Y H03Y 118.2 . . ? C02N C03Y H03Y 118.2 . . ? C03P C03Z C042 125.0(8) . . ? C03P C03Z H03Z 117.5 . . ? C042 C03Z H03Z 117.5 . . ? C02L C17 C54 112.4(10) . . ? C02L C17 C16 111.7(9) . . ? C54 C17 C16 107.1(11) . . ? C02L C17 C4 113.0(10) . . ? C54 C17 C4 109.2(10) . . ? C16 C17 C4 102.7(10) . . ? C04D C04B C034 124.1(8) . . ? C04D C04B H04B 117.9 . . ? C034 C04B H04B 117.9 . . ? C03Q C04C C04L 122.2(8) . . ? C03Q C04C H04C 118.9 . . ? C04L C04C H04C 118.9 . . ? C04B C04D C049 116.2(8) . . ? C04B C04D C40 121.7(10) . . ? C049 C04D C40 122.1(10) . . ? C04Y C04E C03M 118.3(7) . . ? C04Y C04E C04W 120.1(8) . . ? C03M C04E C04W 121.2(9) . . ? C53 C52 C51 116.3(12) . . ? C53 C52 C021 116.2(11) . . ? C51 C52 C021 113.8(10) . . ? C53 C52 C50 92.8(10) . . ? C51 C52 C50 108.1(11) . . ? C021 C52 C50 106.7(11) . . ? C028 C04G C04L 121.2(8) . . ? C028 C04G H04G 119.4 . . ? C04L C04G H04G 119.4 . . ? C04J C04H C03I 121.6(8) . . ? C04J C04H H04H 119.2 . . ? C03I C04H H04H 119.2 . . ? C05A C04I C01V 122.1(8) . . ? C05A C04I H04I 118.9 . . ? C01V C04I H04I 118.9 . . ? C03W C04J C04H 116.8(7) . . ? C03W C04J C48 123.4(10) . . ? C04H C04J C48 119.8(9) . . ? C03L C04K H04A 109.5 . . ? C03L C04K H04D 109.5 . . ? H04A C04K H04D 109.5 . . ? C03L C04K H04E 109.5 . . ? H04A C04K H04E 109.5 . . ? H04D C04K H04E 109.5 . . ? C04C C04L C04G 118.1(8) . . ? C04C C04L C28 123.9(9) . . ? C04G C04L C28 118.0(9) . . ? C04Z C04M C03A 116.8(7) . . ? C04Z C04M C04S 122.4(8) . . ? C03A C04M C04S 120.6(7) . . ? C03T C04O C055 123.8(8) . . ? C03T C04O H04O 118.1 . . ? C055 C04O H04O 118.1 . . ? C044 C04P H04F 109.5 . . ? C044 C04P H04J 109.5 . . ? H04F C04P H04J 109.5 . . ? C044 C04P H04K 109.5 . . ? H04F C04P H04K 109.5 . . ? H04J C04P H04K 109.5 . . ? O015 C04Q O018 126.0(9) . . ? O015 C04Q C10 118.6(8) . . ? O018 C04Q C10 115.3(10) . . ? C050 C04R C047 107.7(7) . . ? C050 C04R C051 107.9(7) . . ? C047 C04R C051 111.6(8) . . ? C050 C04R C02N 111.0(7) . . ? C047 C04R C02N 109.7(7) . . ? C051 C04R C02N 109.0(7) . . ? C046 C04S C04M 121.4(9) . . ? C046 C04S H04L 107.0 . . ? C04M C04S H04L 107.0 . . ? C046 C04S H04M 107.0 . . ? C04M C04S H04M 107.0 . . ? H04L C04S H04M 106.7 . . ? C05K C04T C05C 110.0(8) . . ? C05K C04T C05U 110.0(10) . . ? C05C C04T C05U 109.1(9) . . ? C05K C04T C033 110.1(8) . . ? C05C C04T C033 108.6(7) . . ? C05U C04T C033 109.0(7) . . ? C18A C1 C03P 114.3(11) . . ? C18A C1 C3 113.4(15) . . ? C03P C1 C3 109.1(10) . . ? C18A C1 C2 122.1(16) . . ? C03P C1 C2 107.3(11) . . ? C3 C1 C2 87.1(8) . . ? C03P C1 C16A 111.5(11) . . ? C3 C1 C16A 139.0(11) . . ? C03P C1 C18 101.1(10) . . ? C3 C1 C18 88.8(10) . . ? C16A C1 C18 88.1(15) . . ? C039 C04V C048 115.8(7) . . ? C039 C04V C20 122.6(8) . . ? C048 C04V C20 121.6(8) . . ? C05O C04W C05L 111.9(10) . . ? C05O C04W C04E 111.0(9) . . ? C05L C04W C04E 107.0(8) . . ? C05O C04W C05V 111.1(10) . . ? C05L C04W C05V 107.9(10) . . ? C04E C04W C05V 107.7(9) . . ? C03D C04X C05A 122.7(8) . . ? C03D C04X H04X 118.7 . . ? C05A C04X H04X 118.7 . . ? C04E C04Y C03V 124.2(7) . . ? C04E C04Y H04Y 117.9 . . ? C03V C04Y H04Y 117.9 . . ? C055 C04Z C04M 122.9(8) . . ? C055 C04Z H04Z 118.6 . . ? C04M C04Z H04Z 118.6 . . ? C48 C47 H47A 109.5 . . ? C48 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C48 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C04I C05A C04X 116.9(7) . . ? C04I C05A C11 123.9(8) . . ? C04X C05A C11 119.1(9) . . ? O029 C05B O03F 118.0(10) . . ? O029 C05B C05J 125.7(11) . . ? O03F C05B C05J 116.2(10) . . ? C04T C05C H05A 109.5 . . ? C04T C05C H05B 109.5 . . ? H05A C05C H05B 109.5 . . ? C04T C05C H05C 109.5 . . ? H05A C05C H05C 109.5 . . ? H05B C05C H05C 109.5 . . ? C8 C5 C02K 114.7(12) . . ? C8 C5 C6 116.2(13) . . ? C02K C5 C6 115.3(12) . . ? C8 C5 C7 100.2(14) . . ? C02K C5 C7 106.7(12) . . ? C6 C5 C7 100.9(13) . . ? C13 C20 C22 119.5(10) . . ? C13 C20 C04V 116.0(11) . . ? C22 C20 C04V 116.6(9) . . ? C13 C20 C46 97.3(9) . . ? C22 C20 C46 96.2(12) . . ? C04V C20 C46 104.9(10) . . ? C05H C05G H05D 109.5 . . ? C05H C05G H05E 109.5 . . ? H05D C05G H05E 109.5 . . ? C05H C05G H05F 109.5 . . ? H05D C05G H05F 109.5 . . ? H05E C05G H05F 109.5 . . ? O C05H O037 119.9(9) . . ? O C05H C05G 126.6(11) . . ? O037 C05H C05G 113.5(10) . . ? C05B C05J H05G 109.5 . . ? C05B C05J H05H 109.5 . . ? H05G C05J H05H 109.5 . . ? C05B C05J H05I 109.5 . . ? H05G C05J H05I 109.5 . . ? H05H C05J H05I 109.5 . . ? C04T C05K H05J 109.5 . . ? C04T C05K H05K 109.5 . . ? H05J C05K H05K 109.5 . . ? C04T C05K H05L 109.5 . . ? H05J C05K H05L 109.5 . . ? H05K C05K H05L 109.5 . . ? C04W C05L H05M 109.5 . . ? C04W C05L H05N 109.5 . . ? H05M C05L H05N 109.5 . . ? C04W C05L H05O 109.5 . . ? H05M C05L H05O 109.5 . . ? H05N C05L H05O 109.5 . . ? C45 C34 C37 107.9(13) . . ? C45 C34 C32 106.2(12) . . ? C37 C34 C32 111.1(11) . . ? C45 C34 C055 111.1(10) . . ? C37 C34 C055 114.3(10) . . ? C32 C34 C055 106.0(11) . . ? C04W C05O H05P 109.5 . . ? C04W C05O H05Q 109.5 . . ? H05P C05O H05Q 109.5 . . ? C04W C05O H05R 109.5 . . ? H05P C05O H05R 109.5 . . ? H05Q C05O H05R 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C054 C05Q H05S 109.5 . . ? C054 C05Q H05T 109.5 . . ? H05S C05Q H05T 109.5 . . ? C054 C05Q H05U 109.5 . . ? H05S C05Q H05U 109.5 . . ? H05T C05Q H05U 109.5 . . ? C29 C40 C06A 118.4(11) . . ? C29 C40 C04D 112.9(11) . . ? C06A C40 C04D 114.6(11) . . ? C29 C40 C43 103.1(13) . . ? C06A C40 C43 101.6(12) . . ? C04D C40 C43 103.5(10) . . ? C23 C05S H05V 109.5 . . ? C23 C05S H05W 109.5 . . ? H05V C05S H05W 109.5 . . ? C23 C05S H05X 109.5 . . ? H05V C05S H05X 109.5 . . ? H05W C05S H05X 109.5 . . ? C04T C05U H05Y 109.5 . . ? C04T C05U H 109.5 . . ? H05Y C05U H 109.5 . . ? C04T C05U HA 109.5 . . ? H05Y C05U HA 109.5 . . ? H C05U HA 109.5 . . ? C04W C05V H05Z 109.5 . . ? C04W C05V HB 109.5 . . ? H05Z C05V HB 109.5 . . ? C04W C05V HC 109.5 . . ? H05Z C05V HC 109.5 . . ? HB C05V HC 109.5 . . ? C17 C4 H4A 109.5 . . ? C17 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C17 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C36 C48 C47 112.9(12) . . ? C36 C48 C04J 108.7(12) . . ? C47 C48 C04J 115.2(11) . . ? C36 C48 C38 116.3(15) . . ? C47 C48 C38 100.1(13) . . ? C04J C48 C38 103.3(10) . . ? C40 C06A H06A 109.5 . . ? C40 C06A H06B 109.5 . . ? H06A C06A H06B 109.5 . . ? C40 C06A H06C 109.5 . . ? H06A C06A H06C 109.5 . . ? H06B C06A H06C 109.5 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C5 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C20 C46 H46A 109.7 . . ? C20 C46 H46B 109.0 . . ? H46A C46 H46B 109.5 . . ? C20 C46 H46C 109.7 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C11 C49 H49A 109.5 . . ? C11 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C11 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C11 C21 H21A 109.5 . . ? C11 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C11 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C04Q C10 H10A 109.5 . . ? C04Q C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C04Q C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C21 C11 C49 105.2(12) . . ? C21 C11 C30 111.3(13) . . ? C49 C11 C30 115.9(14) . . ? C21 C11 C05A 102.6(12) . . ? C49 C11 C05A 110.3(10) . . ? C30 C11 C05A 110.5(10) . . ? O0E C12 O0E 127.4(11) . 2_655 ? O0E C12 C01D 116.3(5) . . ? O0E C12 C01D 116.3(5) 2_655 . ? O0E C12 Na0A 63.7(5) . . ? O0E C12 Na0A 63.7(5) 2_655 . ? C01D C12 Na0A 180.0 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C40 C43 H43A 109.5 . . ? C40 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C40 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C052 C19 C31 117.2(9) . . ? C052 C19 C25 121.2(12) . . ? C31 C19 C25 120.9(12) . . ? C52 C50 H50A 109.5 . . ? C52 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C52 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C039 C020 C01I 117.3(7) . . ? C039 C020 C02B 123.4(6) . . ? C01I C020 C02B 119.2(6) . . ? C02R C021 C01Y 117.0(6) . . ? C02R C021 C52 122.2(8) . . ? C01Y C021 C52 120.7(8) . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C52 C51 H51A 109.5 . . ? C52 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C52 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C02J C022 C03J 117.8(7) . . ? C02J C022 C03N 120.8(6) . . ? C03J C022 C03N 121.4(8) . . ? O057 C23 O01A 120.4(12) . . ? O057 C23 C05S 126.0(11) . . ? O01A C23 C05S 113.6(11) . . ? C041 C023 C01O 117.3(7) . . ? C041 C023 C040 118.0(7) . . ? C01O C023 C040 124.6(7) . . ? O00R C024 C035 118.4(6) . . ? O00R C024 C01U 119.0(6) . . ? C035 C024 C01U 122.5(7) . . ? C44 C25 C39 107.8(12) . . ? C44 C25 C14 122.7(17) . . ? C39 C25 C14 94.4(10) . . ? C44 C25 C19 114.5(14) . . ? C39 C25 C19 115.0(13) . . ? C14 C25 C19 101.2(14) . . ? C01L C026 C03V 117.9(7) . . ? C01L C026 H02L 107.8 . . ? C03V C026 H02L 107.8 . . ? C01L C026 H02M 107.8 . . ? C03V C026 H02M 107.8 . . ? H02L C026 H02M 107.2 . . ? C34 C45 H45A 109.5 . . ? C34 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C34 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? O00U C027 C02X 122.1(6) . . ? O00U C027 C01L 115.6(7) . . ? C02X C027 C01L 122.3(6) . . ? C33 C27 H27A 109.5 . . ? C33 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C33 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C04G C028 C01W 118.8(7) . . ? C04G C028 C02P 120.9(7) . . ? C01W C028 C02P 120.1(7) . . ? C9A C28 C41A 103(2) . . ? C9A C28 C066 120.7(16) . . ? C41A C28 C066 89.4(18) . . ? C41 C28 C066 125.5(17) . . ? C9A C28 C04L 123.2(14) . . ? C41A C28 C04L 102.7(16) . . ? C41 C28 C04L 113.0(16) . . ? C066 C28 C04L 109.1(11) . . ? C41 C28 C9 109.0(16) . . ? C066 C28 C9 92.8(12) . . ? C04L C28 C9 103.3(11) . . ? C40 C29 H29A 109.5 . . ? C40 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C40 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C02Y C030 C02G 120.4(7) . . ? C02Y C030 H030 119.8 . . ? C02G C030 H030 119.8 . . ? C11 C30 H30A 109.5 . . ? C11 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C11 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C046 C31 C19 120.9(9) . . ? C046 C31 H31 119.5 . . ? C19 C31 H31 119.5 . . ? C02Q C031 C033 121.9(7) . . ? C02Q C031 H031 119.1 . . ? C033 C031 H031 119.1 . . ? C03U C032 O00T 122.4(6) . . ? C03U C032 C03I 121.2(7) . . ? O00T C032 C03I 116.4(7) . . ? C01P C033 C031 118.3(6) . . ? C01P C033 C04T 122.4(7) . . ? C031 C033 C04T 118.9(7) . . ? O1 C33 O3 121.4(19) . . ? O1 C33 C27 134(2) . . ? O3 C33 C27 104(2) . . ? C01Z C034 C04B 117.4(8) . . ? C01Z C034 C02S 122.6(7) . . ? C04B C034 C02S 119.9(8) . . ? C34 C37 H37A 109.5 . . ? C34 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C34 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C024 C035 C03O 117.4(7) . . ? C024 C035 C045 118.0(7) . . ? C03O C035 C045 124.5(7) . . ? C34 C32 H32A 109.5 . . ? C34 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C34 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C02F C036 C02G 122.9(7) . . ? C02F C036 H036 118.5 . . ? C02G C036 H036 118.5 . . ? C02K C038 C02D 124.5(8) . . ? C02K C038 H038 117.8 . . ? C02D C038 H038 117.8 . . ? C020 C039 C04V 124.0(7) . . ? C020 C039 H039 118.0 . . ? C04V C039 H039 118.0 . . ? C03T C040 C023 115.1(7) . . ? C03T C040 H04N 108.5 . . ? C023 C040 H04N 108.5 . . ? C03T C040 H04P 108.5 . . ? C023 C040 H04P 108.5 . . ? H04N C040 H04P 107.5 . . ? C023 C041 C02O 125.1(7) . . ? C023 C041 H041 117.4 . . ? C02O C041 H041 117.4 . . ? C03Z C042 C02J 116.9(8) . . ? C03Z C042 C03R 122.4(7) . . ? C02J C042 C03R 120.6(6) . . ? C35 C043 C02G 121.7(15) . . ? C35 C043 C42 122.1(16) . . ? C02G C043 C42 112.4(9) . . ? C02G C043 C24 108.0(9) . . ? C42 C043 C24 93.8(11) . . ? C02G C043 C15 110.3(10) . . ? C42 C043 C15 127.6(12) . . ? C24 C043 C15 100.4(13) . . ? C35 C043 C26 102.9(19) . . ? C02G C043 C26 102.7(9) . . ? C42 C043 C26 82.8(11) . . ? C04P C044 C02O 110.6(7) . . ? C04P C044 C059 107.1(8) . . ? C02O C044 C059 110.8(7) . . ? C04P C044 C053 109.4(7) . . ? C02O C044 C053 113.1(7) . . ? C059 C044 C053 105.5(8) . . ? C035 C045 C03C 113.5(6) . . ? C035 C045 H04Q 108.9 . . ? C03C C045 H04Q 108.9 . . ? C035 C045 H04R 108.9 . . ? C03C C045 H04R 108.9 . . ? H04Q C045 H04R 107.7 . . ? C31 C046 C02I 117.5(9) . . ? C31 C046 C04S 117.9(9) . . ? C02I C046 C04S 124.3(7) . . ? C04R C047 H04S 109.5 . . ? C04R C047 H04T 109.5 . . ? H04S C047 H04T 109.5 . . ? C04R C047 H04U 109.5 . . ? H04S C047 H04U 109.5 . . ? H04T C047 H04U 109.5 . . ? C02E C048 C04V 123.1(7) . . ? C02E C048 H048 118.4 . . ? C04V C048 H048 118.4 . . ? C03C C049 C04D 123.9(8) . . ? C03C C049 H049 118.1 . . ? C04D C049 H049 118.1 . . ? C04R C050 H05 109.5 . . ? C04R C050 HD 109.5 . . ? H05 C050 HD 109.5 . . ? C04R C050 HE 109.5 . . ? H05 C050 HE 109.5 . . ? HD C050 HE 109.5 . . ? C04R C051 H1 109.5 . . ? C04R C051 HF 109.5 . . ? H1 C051 HF 109.5 . . ? C04R C051 HG 109.5 . . ? H1 C051 HG 109.5 . . ? HF C051 HG 109.5 . . ? C19 C052 C03E 124.1(10) . . ? C19 C052 H052 118.0 . . ? C03E C052 H052 118.0 . . ? C044 C053 H2 109.5 . . ? C044 C053 HH 109.5 . . ? H2 C053 HH 109.5 . . ? C044 C053 HI 109.5 . . ? H2 C053 HI 109.5 . . ? HH C053 HI 109.5 . . ? O011 C054 O02A 122.8(11) . . ? O011 C054 C05Q 116.0(10) . . ? O02A C054 C05Q 121.2(12) . . ? C04Z C055 C04O 116.8(8) . . ? C04Z C055 C34 121.8(9) . . ? C04O C055 C34 121.2(9) . . ? O01X C058 O017 125.8(11) . . ? O01X C058 C065 120.5(12) . . ? O017 C058 C065 113.7(11) . . ? C044 C059 H3 109.5 . . ? C044 C059 HJ 109.5 . . ? H3 C059 HJ 109.5 . . ? C044 C059 HK 109.5 . . ? H3 C059 HK 109.5 . . ? HJ C059 HK 109.5 . . ? C043 C42 H42A 109.5 . . ? C043 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C043 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C20 C13 H13A 108.4 . . ? C20 C13 H13B 109.8 . . ? H13A C13 H13B 109.5 . . ? C20 C13 H13C 110.3 . . ? H13A C13 H13C 109.4 . . ? H13B C13 H13C 109.5 . . ? C17 C54 H54A 109.5 . . ? C17 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C17 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C058 C065 H06D 109.5 . . ? C058 C065 H06E 109.5 . . ? H06D C065 H06E 109.5 . . ? C058 C065 H06F 109.5 . . ? H06D C065 H06F 109.5 . . ? H06E C065 H06F 109.5 . . ? C28 C066 H06G 109.5 . . ? C28 C066 H06H 109.5 . . ? H06G C066 H06H 109.5 . . ? C28 C066 H06I 109.5 . . ? H06G C066 H06I 109.5 . . ? H06H C066 H06I 109.5 . . ? C17 C16 H16A 109.5 . . ? C17 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C17 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C48 C36 H36A 109.5 . . ? C48 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C48 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C48 C38 H38A 109.5 . . ? C48 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C48 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C28 C9A H9AA 109.5 . . ? C28 C9A H9AB 109.5 . . ? H9AA C9A H9AB 109.5 . . ? C28 C9A H9AC 109.5 . . ? H9AA C9A H9AC 109.5 . . ? H9AB C9A H9AC 109.5 . . ? C043 C15 H15A 109.5 . . ? C043 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C043 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C1 C16A H16D 109.5 . . ? C1 C16A H16E 109.5 . . ? H16D C16A H16E 109.5 . . ? C1 C16A H16F 109.5 . . ? H16D C16A H16F 109.5 . . ? H16E C16A H16F 109.5 . . ? C1 C18 H18A 109.5 . . ? C1 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C1 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C043 C24 H24A 109.5 . . ? C043 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C043 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C28 C41A H41A 109.5 . . ? C28 C41A H41B 109.5 . . ? H41A C41A H41B 109.5 . . ? C28 C41A H41C 109.5 . . ? H41A C41A H41C 109.5 . . ? H41B C41A H41C 109.5 . . ? C043 C35 H35A 106.9 . . ? C043 C35 H35B 109.6 . . ? H35A C35 H35B 109.5 . . ? C043 C35 H35C 111.9 . . ? H35A C35 H35C 109.4 . . ? H35B C35 H35C 109.5 . . ? C043 C26 H26A 109.5 . . ? C043 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C043 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C9 H9A 109.5 . . ? C28 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C28 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C18A H18D 109.5 . . ? C1 C18A H18E 109.5 . . ? H18D C18A H18E 109.5 . . ? C1 C18A H18F 109.5 . . ? H18D C18A H18F 109.5 . . ? H18E C18A H18F 109.5 . . ? C28 C41 H41D 109.5 . . ? C28 C41 H41E 109.5 . . ? H41D C41 H41E 109.5 . . ? C28 C41 H41F 109.5 . . ? H41D C41 H41F 109.5 . . ? H41E C41 H41F 109.5 . . ? O05X C05Y O06B 122.3(19) . . ? O05X C05Y C06C 120.5(17) . . ? O06B C05Y C06C 117.2(16) . . ? C05Y C06C H06J 109.5 . . ? C05Y C06C H06K 109.5 . . ? H06J C06C H06K 109.5 . . ? C05Y C06C H06L 109.5 . . ? H06J C06C H06L 109.5 . . ? H06K C06C H06L 109.5 . . ? C25 C39 H39A 105.6 . . ? C25 C39 H39B 108.7 . . ? H39A C39 H39B 109.5 . . ? C25 C39 H39C 114.0 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C25 C14 H14A 109.5 . . ? C25 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C25 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C25 C44 H44A 115.9 . . ? C25 C44 H44B 111.3 . . ? H44A C44 H44B 109.4 . . ? C25 C44 H44C 100.9 . . ? H44A C44 H44C 109.4 . . ? H44B C44 H44C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O00X Ti06 O00I Ti08 -48.8(5) . . . . ? O00Z Ti06 O00I Ti08 48.0(5) . . . . ? O00Q Ti06 O00I Ti08 135.0(5) . . . . ? O00J Ti06 O00I Ti08 -159.5(4) . . . . ? O00H Ti06 O00I Ti08 -138.1(5) . . . . ? Ti04 Ti06 O00I Ti08 -151.4(6) . . . . ? O00X Ti06 O00I Ti04 102.6(2) . . . . ? O00Z Ti06 O00I Ti04 -160.6(2) . . . . ? O00Q Ti06 O00I Ti04 -73.6(2) . . . . ? O00J Ti06 O00I Ti04 -8.1(6) . . . . ? O00H Ti06 O00I Ti04 13.26(19) . . . . ? O00R Ti01 O00K C01I 25.9(6) . . . . ? O0C Ti01 O00K C01I -77.2(6) . . . . ? O00P Ti01 O00K C01I -170.0(6) . . . . ? O00G Ti01 O00K C01I 113.9(6) . . . . ? Ti05 Ti01 O00K C01I -95.1(6) . . . . ? O00W Ti03 O00L C01M 23.1(7) . . . . ? O00O Ti03 O00L C01M -84.7(7) . . . . ? O0E Ti03 O00L C01M -171.4(7) . . . . ? O09 Ti03 O00L C01M 112.1(7) . . . . ? Ti08 Ti03 O00L C01M -84.3(7) . . . . ? O00U Ti02 O00M C01W 94.3(7) . . . . ? O00S Ti02 O00M C01W -161.6(6) . . . . ? O0D Ti02 O00M C01W -86.2(7) . . . . ? O00V Ti02 O00M C01W 3.2(11) . . . . ? O00F Ti02 O00M C01W -0.5(7) . . . . ? Ti07 Ti02 O00M C01W -122.5(6) . . . . ? O00W Ti03 O00O Ti04 -71.4(5) . . . . ? O00L Ti03 O00O Ti04 26.0(5) . . . . ? O0E Ti03 O00O Ti04 115.6(5) . . . . ? O09 Ti03 O00O Ti04 163.6(4) . . . . ? O00T Ti03 O00O Ti04 -154.1(5) . . . . ? Ti08 Ti03 O00O Ti04 -153.6(6) . . . . ? O00W Ti03 O00O Ti08 82.3(2) . . . . ? O00L Ti03 O00O Ti08 179.6(2) . . . . ? O0E Ti03 O00O Ti08 -90.7(2) . . . . ? O09 Ti03 O00O Ti08 -42.8(6) . . . . ? O00T Ti03 O00O Ti08 -0.52(19) . . . . ? O00K Ti01 O00R C024 94.3(6) . . . . ? O0C Ti01 O00R C024 -160.4(6) . . . . ? O00P Ti01 O00R C024 1.7(11) . . . . ? O00G Ti01 O00R C024 -3.4(6) . . . . ? O00N Ti01 O00R C024 -85.7(6) . . . . ? Ti05 Ti01 O00R C024 -121.2(6) . . . . ? O00M Ti02 O00S Ti05 -69.5(6) . . . . ? O00U Ti02 O00S Ti05 27.9(6) . . . . ? O0D Ti02 O00S Ti05 -154.3(6) . . . . ? O00V Ti02 O00S Ti05 114.5(5) . . . . ? O00F Ti02 O00S Ti05 164.3(4) . . . . ? Ti07 Ti02 O00S Ti05 -156.3(7) . . . . ? O00M Ti02 O00S Ti07 86.8(2) . . . . ? O00U Ti02 O00S Ti07 -175.9(2) . . . . ? O0D Ti02 O00S Ti07 2.0(2) . . . . ? O00V Ti02 O00S Ti07 -89.2(2) . . . . ? O00F Ti02 O00S Ti07 -39.4(6) . . . . ? O00M Ti02 O00U C027 17.8(7) . . . . ? O00S Ti02 O00U C027 -89.6(7) . . . . ? O00V Ti02 O00U C027 -177.4(7) . . . . ? O00F Ti02 O00U C027 106.6(7) . . . . ? Ti07 Ti02 O00U C027 -93.6(7) . . . . ? O00L Ti03 O00W C02M 92.1(7) . . . . ? O00O Ti03 O00W C02M -164.1(7) . . . . ? O0E Ti03 O00W C02M -12.2(12) . . . . ? O09 Ti03 O00W C02M -4.5(7) . . . . ? O00T Ti03 O00W C02M -90.2(7) . . . . ? Ti08 Ti03 O00W C02M -126.5(7) . . . . ? O00Z Ti06 O00X C03A 93.0(7) . . . . ? O00I Ti06 O00X C03A -161.8(7) . . . . ? O00Q Ti06 O00X C03A 4.3(12) . . . . ? O00J Ti06 O00X C03A -3.3(7) . . . . ? O00H Ti06 O00X C03A -85.9(7) . . . . ? Ti04 Ti06 O00X C03A -122.3(7) . . . . ? O1 Ti08 O00Y C02J 23.2(8) . . . . ? O00I Ti08 O00Y C02J 130.6(8) . . . . ? O00T Ti08 O00Y C02J -74.3(8) . . . . ? O00O Ti08 O00Y C02J -149.3(8) . . . . ? O012 Ti08 O00Y C02J 20.2(14) . . . . ? Ti04 Ti08 O00Y C02J 168.6(7) . . . . ? Ti03 Ti08 O00Y C02J -113.3(8) . . . . ? O00X Ti06 O00Z C02I 26.3(7) . . . . ? O00I Ti06 O00Z C02I -76.8(6) . . . . ? O00Q Ti06 O00Z C02I -170.0(6) . . . . ? O00J Ti06 O00Z C02I 113.7(6) . . . . ? Ti04 Ti06 O00Z C02I -95.4(6) . . . . ? O00O Ti04 O013 C01N -111.1(9) . . . . ? O011 Ti04 O013 C01N -19.6(9) . . . . ? O010 Ti04 O013 C01N 165.6(9) . . . . ? O00H Ti04 O013 C01N 79.6(9) . . . . ? O00I Ti04 O013 C01N 36.2(15) . . . . ? Ti08 Ti04 O013 C01N -118.9(8) . . . . ? Ti06 Ti04 O013 C01N 59.9(10) . . . . ? O0C Ti07 O014 C01G 130.2(8) . . . . ? O01A Ti07 O014 C01G 24.2(8) . . . . ? O0D Ti07 O014 C01G -73.9(8) . . . . ? O00S Ti07 O014 C01G -148.2(8) . . . . ? O018 Ti07 O014 C01G 18.7(13) . . . . ? Ti05 Ti07 O014 C01G 168.8(7) . . . . ? Ti02 Ti07 O014 C01G -111.9(8) . . . . ? O00S Ti05 O016 C03K -110.9(9) . . . . ? O017 Ti05 O016 C03K -20.1(9) . . . . ? O00N Ti05 O016 C03K 78.9(9) . . . . ? O015 Ti05 O016 C03K 164.8(9) . . . . ? O0C Ti05 O016 C03K 30.8(17) . . . . ? Ti07 Ti05 O016 C03K -116.4(9) . . . . ? Ti01 Ti05 O016 C03K 57.7(10) . . . . ? Ti02 O00F C01B O00F -175.6(3) . . . 2_655 ? Ti02 O00F C01B C01K 4.4(3) . . . . ? Ti06 O00Q C01C O00P -179.0(5) . . . . ? Ti06 O00Q C01C C01E 2.2(7) . . . . ? Ti01 O00P C01C O00Q -177.8(5) . . . . ? Ti01 O00P C01C C01E 1.0(7) . . . . ? Ti03 O09 C01D O09 -178.1(3) . . . 2_655 ? Ti03 O09 C01D C12 1.9(3) . . . . ? Ti06 O00J C01E O00G 179.9(5) . . . . ? Ti06 O00J C01E C01C 1.1(7) . . . . ? Ti01 O00G C01E O00J -179.5(5) . . . . ? Ti01 O00G C01E C01C -0.7(7) . . . . ? O00Q C01C C01E O00J -2.3(8) . . . . ? O00P C01C C01E O00J 178.8(5) . . . . ? O00Q C01C C01E O00G 178.7(5) . . . . ? O00P C01C C01E O00G -0.2(8) . . . . ? Ti07 O014 C01G C01H 85.0(10) . . . . ? Ti07 O014 C01G C01T -100.5(9) . . . . ? O014 C01G C01H C02R 177.5(6) . . . . ? C01T C01G C01H C02R 3.2(11) . . . . ? O014 C01G C01H C01R -3.3(11) . . . . ? C01T C01G C01H C01R -177.7(7) . . . . ? Ti01 O00K C01I C020 112.0(6) . . . . ? Ti01 O00K C01I C02E -68.0(9) . . . . ? Ti02 O00V C01K O00V 175.5(3) . . . 2_655 ? Na0B O00V C01K O00V -0.003(3) . . . 2_655 ? Ti02 O00V C01K C01B -4.5(3) . . . . ? Na0B O00V C01K C01B 180.000(1) . . . . ? Ti02 O00V C01K Na0B 175.5(3) . . . . ? O00F C01B C01K O00V -179.9(3) . . . 2_655 ? O00F C01B C01K O00V 0.1(3) 2_655 . . 2_655 ? O00F C01B C01K O00V 0.1(3) . . . . ? O00F C01B C01K O00V -179.9(3) 2_655 . . . ? Ti03 O00L C01M C01V 121.3(7) . . . . ? Ti03 O00L C01M C03D -60.7(10) . . . . ? C01P C01F C01N C02Q 8.2(10) . . . . ? C02U C01F C01N C02Q -166.2(7) . . . . ? C01P C01F C01N O013 -175.0(6) . . . . ? C02U C01F C01N O013 10.6(10) . . . . ? Ti04 O013 C01N C01F -62.8(12) . . . . ? Ti04 O013 C01N C02Q 114.2(9) . . . . ? Ti04 O00H C01O C02C -75.7(8) . . . . ? Ti06 O00H C01O C02C 111.7(6) . . . . ? Ti04 O00H C01O C023 107.0(7) . . . . ? Ti06 O00H C01O C023 -65.6(9) . . . . ? C01N C01F C01P C033 -1.7(10) . . . . ? C02U C01F C01P C033 172.9(7) . . . . ? C01G C01H C01R C01J -87.4(8) . . . . ? C02R C01H C01R C01J 91.7(8) . . . . ? C01S C01J C01R C01H 96.0(7) . . . . ? C02V C01J C01R C01H -82.1(8) . . . . ? C02V C01J C01S C02D 0.4(10) . . . . ? C01R C01J C01S C02D -177.8(6) . . . . ? C02V C01J C01S O0D -179.4(6) . . . . ? C01R C01J C01S O0D 2.4(9) . . . . ? Ti07 O0D C01S C02D 97.7(7) . . . . ? Ti02 O0D C01S C02D -77.1(8) . . . . ? Ti07 O0D C01S C01J -82.5(7) . . . . ? Ti02 O0D C01S C01J 102.7(6) . . . . ? C01H C01G C01T C01Y -3.7(11) . . . . ? O014 C01G C01T C01Y -178.0(6) . . . . ? C01H C01G C01T C02B 171.9(7) . . . . ? O014 C01G C01T C02B -2.4(10) . . . . ? O00L C01M C01V C04I -174.6(7) . . . . ? C03D C01M C01V C04I 7.4(12) . . . . ? O00L C01M C01V C03G 9.4(11) . . . . ? C03D C01M C01V C03G -168.5(7) . . . . ? Ti02 O00M C01W C028 100.0(8) . . . . ? Ti02 O00M C01W C03Q -78.6(9) . . . . ? C01G C01T C01Y C021 0.9(11) . . . . ? C02B C01T C01Y C021 -174.6(7) . . . . ? Ti05 O00N C01Z C034 -73.7(8) . . . . ? Ti01 O00N C01Z C034 110.5(7) . . . . ? Ti05 O00N C01Z C03C 108.6(7) . . . . ? Ti01 O00N C01Z C03C -67.2(9) . . . . ? C01Y C01T C02B C020 -83.7(9) . . . . ? C01G C01T C02B C020 101.0(8) . . . . ? O00H C01O C02C C02H -177.7(6) . . . . ? C023 C01O C02C C02H -0.4(10) . . . . ? O00H C01O C02C C02U 4.1(10) . . . . ? C023 C01O C02C C02U -178.7(7) . . . . ? C01J C01S C02D C038 -0.2(10) . . . . ? O0D C01S C02D C038 179.5(6) . . . . ? C01J C01S C02D C02P 178.1(6) . . . . ? O0D C01S C02D C02P -2.1(10) . . . . ? O00K C01I C02E C048 174.9(7) . . . . ? C020 C01I C02E C048 -5.1(12) . . . . ? O00K C01I C02E C03B -10.3(11) . . . . ? C020 C01I C02E C03B 169.7(7) . . . . ? C01O C02C C02H C02O 1.5(11) . . . . ? C02U C02C C02H C02O 179.8(7) . . . . ? Ti06 O00Z C02I C046 -70.0(10) . . . . ? Ti06 O00Z C02I C03E 111.4(7) . . . . ? Ti08 O00Y C02J C022 84.1(10) . . . . ? Ti08 O00Y C02J C042 -100.3(8) . . . . ? Ti03 O00W C02M C02F -77.4(9) . . . . ? Ti03 O00W C02M C02Y 101.5(9) . . . . ? C036 C02F C02M O00W -178.1(6) . . . . ? C02W C02F C02M O00W 11.7(10) . . . . ? C036 C02F C02M C02Y 3.1(11) . . . . ? C02W C02F C02M C02Y -167.2(7) . . . . ? C02C C02H C02O C041 -1.4(11) . . . . ? C02C C02H C02O C044 176.2(7) . . . . ? C01S C02D C02P C028 95.7(9) . . . . ? C038 C02D C02P C028 -85.9(9) . . . . ? C01F C01N C02Q C031 -8.0(11) . . . . ? O013 C01N C02Q C031 175.1(6) . . . . ? C01F C01N C02Q C03G 166.9(7) . . . . ? O013 C01N C02Q C03G -9.9(10) . . . . ? C01G C01H C02R C021 0.2(11) . . . . ? C01R C01H C02R C021 -178.9(7) . . . . ? C03Y C02N C02T C01L -2.3(12) . . . . ? C04R C02N C02T C01L -177.0(7) . . . . ? C027 C01L C02T C02N 1.2(11) . . . . ? C026 C01L C02T C02N 174.0(8) . . . . ? C01O C02C C02U C01F 99.7(8) . . . . ? C02H C02C C02U C01F -78.6(8) . . . . ? C01N C01F C02U C02C -72.0(9) . . . . ? C01P C01F C02U C02C 113.7(7) . . . . ? C038 C02K C02V C01J -0.6(12) . . . . ? C5 C02K C02V C01J -178.1(11) . . . . ? C01S C01J C02V C02K 0.1(11) . . . . ? C01R C01J C02V C02K 178.3(7) . . . . ? C036 C02F C02W C03D 127.7(8) . . . . ? C02M C02F C02W C03D -62.3(10) . . . . ? O00W C02M C02Y C030 178.7(6) . . . . ? C02F C02M C02Y C030 -2.4(11) . . . . ? O00W C02M C02Y C03S -5.6(10) . . . . ? C02F C02M C02Y C03S 173.3(7) . . . . ? C024 C01U C02Z C02L -0.3(12) . . . . ? C03B C01U C02Z C02L 172.9(7) . . . . ? C03O C02L C02Z C01U -2.0(12) . . . . ? C17 C02L C02Z C01U -179.0(9) . . . . ? Ti06 O00X C03A C03T 99.9(9) . . . . ? Ti06 O00X C03A C04M -77.2(10) . . . . ? C02Z C01U C03B C02E 133.6(7) . . . . ? C024 C01U C03B C02E -53.6(10) . . . . ? C048 C02E C03B C01U -86.3(9) . . . . ? C01I C02E C03B C01U 99.0(9) . . . . ? C034 C01Z C03C C049 -0.6(11) . . . . ? O00N C01Z C03C C049 177.1(6) . . . . ? C034 C01Z C03C C045 179.6(7) . . . . ? O00N C01Z C03C C045 -2.7(11) . . . . ? C01V C01M C03D C04X -6.6(12) . . . . ? O00L C01M C03D C04X 175.5(7) . . . . ? C01V C01M C03D C02W 164.9(7) . . . . ? O00L C01M C03D C02W -13.0(12) . . . . ? C02F C02W C03D C04X -88.4(10) . . . . ? C02F C02W C03D C01M 100.4(9) . . . . ? O00Z C02I C03E C052 -177.7(8) . . . . ? C046 C02I C03E C052 3.7(13) . . . . ? O00Z C02I C03E C03R 6.3(11) . . . . ? C046 C02I C03E C03R -172.3(8) . . . . ? C01M C01V C03G C02Q -144.9(7) . . . . ? C04I C01V C03G C02Q 39.1(10) . . . . ? C01N C02Q C03G C01V 79.9(8) . . . . ? C031 C02Q C03G C01V -105.3(8) . . . . ? C034 C02S C03H C03K -74.1(10) . . . . ? C034 C02S C03H C03M 112.0(9) . . . . ? Ti05 O016 C03K C03V 115.3(9) . . . . ? Ti05 O016 C03K C03H -64.1(12) . . . . ? C03M C03H C03K O016 -170.9(7) . . . . ? C02S C03H C03K O016 14.8(12) . . . . ? C03M C03H C03K C03V 9.7(12) . . . . ? C02S C03H C03K C03V -164.5(8) . . . . ? Ti08 O012 C03L O010 -18.9(11) . . . . ? Ti08 O012 C03L C04K 160.5(6) . . . . ? Ti04 O010 C03L O012 6.4(11) . . . . ? Ti04 O010 C03L C04K -173.1(6) . . . . ? C03K C03H C03M C04E -1.7(12) . . . . ? C02S C03H C03M C04E 172.7(8) . . . . ? C032 C03I C03N C022 95.2(8) . . . . ? C04H C03I C03N C022 -83.7(9) . . . . ? C02Z C02L C03O C035 2.1(12) . . . . ? C17 C02L C03O C035 178.9(9) . . . . ? C022 C03J C03P C03Z -4.6(13) . . . . ? C022 C03J C03P C1 -179.1(9) . . . . ? O00M C01W C03Q C04C -175.0(7) . . . . ? C028 C01W C03Q C04C 6.4(11) . . . . ? O00M C01W C03Q C03X 14.2(10) . . . . ? C028 C01W C03Q C03X -164.4(7) . . . . ? C052 C03E C03R C042 36.5(12) . . . . ? C02I C03E C03R C042 -147.8(7) . . . . ? C030 C02Y C03S C03U 94.3(9) . . . . ? C02M C02Y C03S C03U -81.4(9) . . . . ? O00X C03A C03T C04O 178.5(7) . . . . ? C04M C03A C03T C04O -4.5(13) . . . . ? O00X C03A C03T C040 -5.5(11) . . . . ? C04M C03A C03T C040 171.5(8) . . . . ? C02Y C03S C03U C03W -86.9(9) . . . . ? C02Y C03S C03U C032 97.3(9) . . . . ? O016 C03K C03V C04Y 169.9(7) . . . . ? C03H C03K C03V C04Y -10.8(12) . . . . ? O016 C03K C03V C026 -16.6(11) . . . . ? C03H C03K C03V C026 162.7(7) . . . . ? C032 C03U C03W C04J -0.6(13) . . . . ? C03S C03U C03W C04J -176.6(8) . . . . ? C027 C02X C03X C03Q 96.5(10) . . . . ? C03Y C02X C03X C03Q -93.1(9) . . . . ? C04C C03Q C03X C02X 124.4(9) . . . . ? C01W C03Q C03X C02X -65.0(10) . . . . ? C027 C02X C03Y C02N 0.6(11) . . . . ? C03X C02X C03Y C02N -170.3(7) . . . . ? C02T C02N C03Y C02X 1.5(12) . . . . ? C04R C02N C03Y C02X 176.3(7) . . . . ? C03J C03P C03Z C042 5.7(13) . . . . ? C1 C03P C03Z C042 179.8(9) . . . . ? C03O C02L C17 C54 -125.7(11) . . . . ? C02Z C02L C17 C54 51.0(14) . . . . ? C03O C02L C17 C16 113.8(11) . . . . ? C02Z C02L C17 C16 -69.5(14) . . . . ? C03O C02L C17 C4 -1.4(16) . . . . ? C02Z C02L C17 C4 175.2(9) . . . . ? C01W C03Q C04C C04L -2.7(14) . . . . ? C03X C03Q C04C C04L 168.0(9) . . . . ? C034 C04B C04D C049 -3.7(13) . . . . ? C034 C04B C04D C40 176.9(9) . . . . ? C03H C03M C04E C04Y -4.6(13) . . . . ? C03H C03M C04E C04W -177.9(9) . . . . ? C032 C03I C04H C04J -1.3(12) . . . . ? C03N C03I C04H C04J 177.7(8) . . . . ? C01M C01V C04I C05A -2.2(14) . . . . ? C03G C01V C04I C05A 173.9(9) . . . . ? C03U C03W C04J C04H 1.6(13) . . . . ? C03U C03W C04J C48 -178.9(11) . . . . ? C03I C04H C04J C03W -0.6(13) . . . . ? C03I C04H C04J C48 179.8(10) . . . . ? C03Q C04C C04L C04G -1.6(16) . . . . ? C03Q C04C C04L C28 176.6(11) . . . . ? C028 C04G C04L C04C 2.5(15) . . . . ? C028 C04G C04L C28 -175.9(10) . . . . ? O00X C03A C04M C04Z -177.5(8) . . . . ? C03T C03A C04M C04Z 5.6(13) . . . . ? O00X C03A C04M C04S 7.7(13) . . . . ? C03T C03A C04M C04S -169.2(8) . . . . ? C03A C03T C04O C055 0.9(14) . . . . ? C040 C03T C04O C055 -174.9(9) . . . . ? Ti05 O015 C04Q O018 0.7(13) . . . . ? Ti05 O015 C04Q C10 -175.5(6) . . . . ? Ti07 O018 C04Q O015 -13.8(13) . . . . ? Ti07 O018 C04Q C10 162.6(6) . . . . ? C02T C02N C04R C050 -6.9(12) . . . . ? C03Y C02N C04R C050 178.4(8) . . . . ? C02T C02N C04R C047 -125.8(9) . . . . ? C03Y C02N C04R C047 59.6(10) . . . . ? C02T C02N C04R C051 111.7(9) . . . . ? C03Y C02N C04R C051 -62.9(10) . . . . ? C04Z C04M C04S C046 129.2(9) . . . . ? C03A C04M C04S C046 -56.3(12) . . . . ? C03Z C03P C1 C18A -111.0(18) . . . . ? C03J C03P C1 C18A 63(2) . . . . ? C03Z C03P C1 C3 17.2(15) . . . . ? C03J C03P C1 C3 -168.8(9) . . . . ? C03Z C03P C1 C2 110.2(13) . . . . ? C03J C03P C1 C2 -75.8(13) . . . . ? C03Z C03P C1 C16A -167.7(15) . . . . ? C03J C03P C1 C16A 6.3(19) . . . . ? C03Z C03P C1 C18 -75.4(14) . . . . ? C03J C03P C1 C18 98.6(12) . . . . ? C04Y C04E C04W C05O 174.8(10) . . . . ? C03M C04E C04W C05O -12.1(15) . . . . ? C04Y C04E C04W C05L 52.4(14) . . . . ? C03M C04E C04W C05L -134.5(10) . . . . ? C04Y C04E C04W C05V -63.4(12) . . . . ? C03M C04E C04W C05V 109.7(11) . . . . ? C01M C03D C04X C05A 0.6(14) . . . . ? C02W C03D C04X C05A -171.1(9) . . . . ? C03M C04E C04Y C03V 3.5(14) . . . . ? C04W C04E C04Y C03V 176.8(9) . . . . ? C03K C03V C04Y C04E 3.8(13) . . . . ? C026 C03V C04Y C04E -169.4(8) . . . . ? C03A C04M C04Z C055 -3.2(15) . . . . ? C04S C04M C04Z C055 171.5(10) . . . . ? C01V C04I C05A C04X -3.4(16) . . . . ? C01V C04I C05A C11 175.3(11) . . . . ? C03D C04X C05A C04I 4.2(17) . . . . ? C03D C04X C05A C11 -174.6(10) . . . . ? Na0B O029 C05B O03F 21.6(15) . . . . ? Na0B O029 C05B C05J -162.6(8) . . . . ? C02V C02K C5 C8 138.7(14) . . . . ? C038 C02K C5 C8 -39(2) . . . . ? C02V C02K C5 C6 0(2) . . . . ? C038 C02K C5 C6 -177.6(12) . . . . ? C02V C02K C5 C7 -111.3(12) . . . . ? C038 C02K C5 C7 71.3(14) . . . . ? C039 C04V C20 C13 36.2(18) . . . . ? C048 C04V C20 C13 -143.6(12) . . . . ? C039 C04V C20 C22 -174.7(11) . . . . ? C048 C04V C20 C22 5.5(19) . . . . ? C039 C04V C20 C46 -69.7(13) . . . . ? C048 C04V C20 C46 110.5(11) . . . . ? Na0A O C05H O037 17.1(16) . . . . ? Na0A O C05H C05G -162.0(8) . . . . ? C04B C04D C40 C29 124.1(13) . . . . ? C049 C04D C40 C29 -55.2(16) . . . . ? C04B C04D C40 C06A -15.4(17) . . . . ? C049 C04D C40 C06A 165.3(11) . . . . ? C04B C04D C40 C43 -125.1(12) . . . . ? C049 C04D C40 C43 55.6(14) . . . . ? C03W C04J C48 C36 -53.1(18) . . . . ? C04H C04J C48 C36 126.4(14) . . . . ? C03W C04J C48 C47 179.0(11) . . . . ? C04H C04J C48 C47 -1.4(19) . . . . ? C03W C04J C48 C38 71.0(15) . . . . ? C04H C04J C48 C38 -109.4(12) . . . . ? C04I C05A C11 C21 113.7(14) . . . . ? C04X C05A C11 C21 -67.6(15) . . . . ? C04I C05A C11 C49 2(2) . . . . ? C04X C05A C11 C49 -179.3(13) . . . . ? C04I C05A C11 C30 -127.5(13) . . . . ? C04X C05A C11 C30 51.2(16) . . . . ? Ti03 O0E C12 O0E 179.9(3) . . . 2_655 ? Na0A O0E C12 O0E -0.002(1) . . . 2_655 ? Ti03 O0E C12 C01D -0.1(3) . . . . ? Na0A O0E C12 C01D 180.000(0) . . . . ? Ti03 O0E C12 Na0A 179.9(3) . . . . ? O09 C01D C12 O0E -1.2(3) . . . . ? O09 C01D C12 O0E 178.8(3) 2_655 . . . ? O09 C01D C12 O0E 178.8(3) . . . 2_655 ? O09 C01D C12 O0E -1.2(3) 2_655 . . 2_655 ? O00K C01I C020 C039 -173.6(6) . . . . ? C02E C01I C020 C039 6.3(11) . . . . ? O00K C01I C020 C02B 8.4(10) . . . . ? C02E C01I C020 C02B -171.7(7) . . . . ? C01T C02B C020 C039 32.9(10) . . . . ? C01T C02B C020 C01I -149.2(7) . . . . ? C01H C02R C021 C01Y -2.8(12) . . . . ? C01H C02R C021 C52 -178.7(10) . . . . ? C01T C01Y C021 C02R 2.2(11) . . . . ? C01T C01Y C021 C52 178.2(10) . . . . ? C53 C52 C021 C02R 161.0(11) . . . . ? C51 C52 C021 C02R 21.9(17) . . . . ? C50 C52 C021 C02R -97.2(12) . . . . ? C53 C52 C021 C01Y -14.8(18) . . . . ? C51 C52 C021 C01Y -153.9(11) . . . . ? C50 C52 C021 C01Y 87.0(12) . . . . ? O00Y C02J C022 C03J -179.9(7) . . . . ? C042 C02J C022 C03J 4.6(11) . . . . ? O00Y C02J C022 C03N -1.6(11) . . . . ? C042 C02J C022 C03N -177.1(7) . . . . ? C03P C03J C022 C02J -0.3(12) . . . . ? C03P C03J C022 C03N -178.6(8) . . . . ? C03I C03N C022 C02J -91.0(8) . . . . ? C03I C03N C022 C03J 87.3(9) . . . . ? Ti07 O01A C23 O057 97.2(14) . . . . ? Ti07 O01A C23 C05S -84.9(13) . . . . ? O00H C01O C023 C041 176.5(6) . . . . ? C02C C01O C023 C041 -0.7(10) . . . . ? O00H C01O C023 C040 -4.8(11) . . . . ? C02C C01O C023 C040 178.1(7) . . . . ? Ti01 O00R C024 C035 99.1(8) . . . . ? Ti01 O00R C024 C01U -77.4(9) . . . . ? C02Z C01U C024 O00R 179.0(6) . . . . ? C03B C01U C024 O00R 5.9(10) . . . . ? C02Z C01U C024 C035 2.7(11) . . . . ? C03B C01U C024 C035 -170.4(7) . . . . ? C052 C19 C25 C44 42(2) . . . . ? C31 C19 C25 C44 -127.7(16) . . . . ? C052 C19 C25 C39 168.0(15) . . . . ? C31 C19 C25 C39 -2(2) . . . . ? C052 C19 C25 C14 -91.7(17) . . . . ? C31 C19 C25 C14 98.2(17) . . . . ? C027 C01L C026 C03V -142.8(7) . . . . ? C02T C01L C026 C03V 44.5(10) . . . . ? C04Y C03V C026 C01L -97.0(9) . . . . ? C03K C03V C026 C01L 90.1(9) . . . . ? Ti02 O00U C027 C02X -58.9(10) . . . . ? Ti02 O00U C027 C01L 124.0(7) . . . . ? C03Y C02X C027 O00U -178.7(6) . . . . ? C03X C02X C027 O00U -8.2(11) . . . . ? C03Y C02X C027 C01L -1.8(11) . . . . ? C03X C02X C027 C01L 168.7(7) . . . . ? C02T C01L C027 O00U 178.1(6) . . . . ? C026 C01L C027 O00U 5.2(10) . . . . ? C02T C01L C027 C02X 1.0(11) . . . . ? C026 C01L C027 C02X -171.9(7) . . . . ? C04L C04G C028 C01W 1.1(13) . . . . ? C04L C04G C028 C02P -174.2(8) . . . . ? O00M C01W C028 C04G 175.8(7) . . . . ? C03Q C01W C028 C04G -5.6(11) . . . . ? O00M C01W C028 C02P -8.9(10) . . . . ? C03Q C01W C028 C02P 169.8(7) . . . . ? C02D C02P C028 C04G 95.8(9) . . . . ? C02D C02P C028 C01W -79.5(9) . . . . ? C04C C04L C28 C9A 176(2) . . . . ? C04G C04L C28 C9A -6(3) . . . . ? C04C C04L C28 C41A -68(2) . . . . ? C04G C04L C28 C41A 110(2) . . . . ? C04C C04L C28 C41 -119.1(18) . . . . ? C04G C04L C28 C41 59(2) . . . . ? C04C C04L C28 C066 25.6(17) . . . . ? C04G C04L C28 C066 -156.2(10) . . . . ? C04C C04L C28 C9 123.3(13) . . . . ? C04G C04L C28 C9 -58.4(15) . . . . ? C02M C02Y C030 C02G -0.4(11) . . . . ? C03S C02Y C030 C02G -176.2(7) . . . . ? C036 C02G C030 C02Y 2.4(11) . . . . ? C043 C02G C030 C02Y -176.5(7) . . . . ? C052 C19 C31 C046 5.3(19) . . . . ? C25 C19 C31 C046 175.7(13) . . . . ? C01N C02Q C031 C033 1.3(11) . . . . ? C03G C02Q C031 C033 -173.6(7) . . . . ? C03W C03U C032 O00T -179.8(7) . . . . ? C03S C03U C032 O00T -3.9(11) . . . . ? C03W C03U C032 C03I -1.4(11) . . . . ? C03S C03U C032 C03I 174.4(6) . . . . ? Ti08 O00T C032 C03U 96.5(7) . . . . ? Ti03 O00T C032 C03U -77.9(8) . . . . ? Ti08 O00T C032 C03I -81.9(8) . . . . ? Ti03 O00T C032 C03I 103.7(6) . . . . ? C04H C03I C032 C03U 2.3(11) . . . . ? C03N C03I C032 C03U -176.6(7) . . . . ? C04H C03I C032 O00T -179.3(6) . . . . ? C03N C03I C032 O00T 1.9(10) . . . . ? C01F C01P C033 C031 -4.6(11) . . . . ? C01F C01P C033 C04T -177.1(8) . . . . ? C02Q C031 C033 C01P 4.8(12) . . . . ? C02Q C031 C033 C04T 177.6(7) . . . . ? C05K C04T C033 C01P -13.8(13) . . . . ? C05C C04T C033 C01P -134.3(9) . . . . ? C05U C04T C033 C01P 106.9(10) . . . . ? C05K C04T C033 C031 173.7(9) . . . . ? C05C C04T C033 C031 53.2(11) . . . . ? C05U C04T C033 C031 -65.6(10) . . . . ? Ti08 O1 C33 O3 101(2) . . . . ? Ti08 O1 C33 C27 -69(3) . . . . ? O00N C01Z C034 C04B -178.2(6) . . . . ? C03C C01Z C034 C04B -0.5(11) . . . . ? O00N C01Z C034 C02S 3.4(10) . . . . ? C03C C01Z C034 C02S -178.9(7) . . . . ? C04D C04B C034 C01Z 2.9(12) . . . . ? C04D C04B C034 C02S -178.7(8) . . . . ? C03H C02S C034 C01Z 100.3(8) . . . . ? C03H C02S C034 C04B -78.1(9) . . . . ? O00R C024 C035 C03O -179.0(6) . . . . ? C01U C024 C035 C03O -2.6(11) . . . . ? O00R C024 C035 C045 -1.9(10) . . . . ? C01U C024 C035 C045 174.4(7) . . . . ? C02L C03O C035 C024 0.1(12) . . . . ? C02L C03O C035 C045 -176.7(8) . . . . ? C02M C02F C036 C02G -0.9(11) . . . . ? C02W C02F C036 C02G 169.3(7) . . . . ? C030 C02G C036 C02F -1.8(12) . . . . ? C043 C02G C036 C02F 177.1(7) . . . . ? C02V C02K C038 C02D 0.7(12) . . . . ? C5 C02K C038 C02D 178.3(11) . . . . ? C01S C02D C038 C02K -0.3(11) . . . . ? C02P C02D C038 C02K -178.8(7) . . . . ? C01I C020 C039 C04V -2.9(13) . . . . ? C02B C020 C039 C04V 175.0(8) . . . . ? C048 C04V C039 C020 -1.4(14) . . . . ? C20 C04V C039 C020 178.7(10) . . . . ? C04O C03T C040 C023 89.5(10) . . . . ? C03A C03T C040 C023 -86.1(9) . . . . ? C041 C023 C040 C03T -82.6(9) . . . . ? C01O C023 C040 C03T 98.7(9) . . . . ? C01O C023 C041 C02O 0.8(11) . . . . ? C040 C023 C041 C02O -178.0(7) . . . . ? C02H C02O C041 C023 0.2(11) . . . . ? C044 C02O C041 C023 -177.4(7) . . . . ? C03P C03Z C042 C02J -1.7(12) . . . . ? C03P C03Z C042 C03R -178.7(8) . . . . ? O00Y C02J C042 C03Z -179.3(7) . . . . ? C022 C02J C042 C03Z -3.7(11) . . . . ? O00Y C02J C042 C03R -2.2(11) . . . . ? C022 C02J C042 C03R 173.3(7) . . . . ? C03E C03R C042 C03Z -79.2(9) . . . . ? C03E C03R C042 C02J 103.9(8) . . . . ? C036 C02G C043 C35 -175(2) . . . . ? C030 C02G C043 C35 3(2) . . . . ? C036 C02G C043 C42 26.0(13) . . . . ? C030 C02G C043 C42 -155.1(9) . . . . ? C036 C02G C043 C24 128.2(12) . . . . ? C030 C02G C043 C24 -53.0(13) . . . . ? C036 C02G C043 C15 -123.0(12) . . . . ? C030 C02G C043 C15 55.8(13) . . . . ? C036 C02G C043 C26 -61.3(13) . . . . ? C030 C02G C043 C26 117.5(12) . . . . ? C02H C02O C044 C04P 126.8(9) . . . . ? C041 C02O C044 C04P -55.8(10) . . . . ? C02H C02O C044 C059 -114.6(9) . . . . ? C041 C02O C044 C059 62.9(11) . . . . ? C02H C02O C044 C053 3.6(11) . . . . ? C041 C02O C044 C053 -178.9(7) . . . . ? C024 C035 C045 C03C -90.6(8) . . . . ? C03O C035 C045 C03C 86.2(9) . . . . ? C049 C03C C045 C035 -81.6(8) . . . . ? C01Z C03C C045 C035 98.2(9) . . . . ? C19 C31 C046 C02I -3.6(16) . . . . ? C19 C31 C046 C04S -177.0(11) . . . . ? O00Z C02I C046 C31 -179.5(8) . . . . ? C03E C02I C046 C31 -1.0(13) . . . . ? O00Z C02I C046 C04S -6.6(13) . . . . ? C03E C02I C046 C04S 171.9(8) . . . . ? C04M C04S C046 C31 -89.6(10) . . . . ? C04M C04S C046 C02I 97.5(11) . . . . ? C01I C02E C048 C04V 0.3(13) . . . . ? C03B C02E C048 C04V -174.6(8) . . . . ? C039 C04V C048 C02E 2.8(14) . . . . ? C20 C04V C048 C02E -177.4(10) . . . . ? C01Z C03C C049 C04D -0.4(12) . . . . ? C045 C03C C049 C04D 179.4(7) . . . . ? C04B C04D C049 C03C 2.5(13) . . . . ? C40 C04D C049 C03C -178.2(9) . . . . ? C31 C19 C052 C03E -2(2) . . . . ? C25 C19 C052 C03E -172.9(13) . . . . ? C02I C03E C052 C19 -1.8(17) . . . . ? C03R C03E C052 C19 173.9(11) . . . . ? Ti04 O011 C054 O02A 2(2) . . . . ? Ti04 O011 C054 C05Q -179.1(10) . . . . ? Na0A O02A C054 O011 104.5(10) . . . . ? Na0A O02A C054 C05Q -73.9(12) . . . . ? C04M C04Z C055 C04O -0.1(17) . . . . ? C04M C04Z C055 C34 -174.2(11) . . . . ? C03T C04O C055 C04Z 1.3(16) . . . . ? C03T C04O C055 C34 175.5(11) . . . . ? C45 C34 C055 C04Z 118.5(13) . . . . ? C37 C34 C055 C04Z -3.9(19) . . . . ? C32 C34 C055 C04Z -126.6(12) . . . . ? C45 C34 C055 C04O -55.4(17) . . . . ? C37 C34 C055 C04O -177.7(12) . . . . ? C32 C34 C055 C04O 59.5(15) . . . . ? Na0B O01X C058 O017 105.7(11) . . . . ? Na0B O01X C058 C065 -73.0(13) . . . . ? Ti05 O017 C058 O01X -10(2) . . . . ? Ti05 O017 C058 C065 169.0(11) . . . . ? _refine_diff_density_max 1.103 _refine_diff_density_min -0.737 _refine_diff_density_rms 0.084 _shelxl_version_number 2013-2 _shelx_res_file ; TITL ZN0714_4_0m_a.res in C2/c REM Old TITL Integration of ZN0714_4 REM SHELXT solution in C2/c REM R1 0.264, Rweak 0.040, Alpha 0.080, Orientation as input REM Formula found by SHELXT: C371 N28 Na10 O76 Ti16 CELL 1.34138 39.0952 33.2772 37.7138 90 114.888 90 ZERR 8 0.0092 0.0152 0.0161 0 0.009 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Na O Ti DISP C 0.0148 0.007 57.7277 DISP H 0 0 0.6 DISP Na 0.1116 0.0924 728.563 DISP O 0.0412 0.025 193.8859 DISP Ti 0.3611 1.4673 10198.8431 UNIT 1584 1880 8 368 64 ISOR 0.01 0.02 C18 C8 C51 C18 C49 C21 C30 C11 C51 C41 C9 C50 C15 C24 C36 C2 = O3 C33 C43 C27 C38 C28 C35 C18A C53 C9A C23 C16A C19 C25 C31 C32 C26 C41A = C29 C3 C32 C34 C37 C45 C39 C14 C44 C2 C36 C42 SIMU 0.01 0.01 2 O1 C33 SIMU 0.01 0.02 2 O3 C33 DFIX 2.5 0.01 C18 C3 DFIX 2.2 0.01 C39 C14 DFIX 2.2 0.01 C2 C3 DFIX 1.5 0.01 C25 C19 DFIX 1.5 0.01 C28 C41A DFIX 1.5 0.01 C25 C39 SIMU 0.01 0.02 2 C32 C34 C37 C45 SIMU 0.01 0.02 2 C39 C44 C14 C25 C19 SIMU 0.01 0.02 2 C40 C43 DFIX 1.45 0.01 C27 C33 SIMU 0.01 0.02 2 C20 C22 C46 C13 SIMU 0.001 0.002 2 C51 C50 C53 C52 SIMU 0.01 0.002 2 C5 C6 C7 C8 SIMU 0.01 0.002 2 C54 C16 C17 C4 SIMU 0.01 0.002 2 C1 C2 C3 DFIX 2.4 0.01 C44 C39 DFIX 2.4 0.01 C46 C13 SIMU 0.01 0.002 2 C33 O1 O3 C27 L.S. 20 PLAN 20 SIZE 0.3 0.4 0.5 TEMP -123.15 CONF LIST 6 MORE -1 BOND $H ABIN fmap 2 acta OMIT 3 3 4 OMIT -7 1 7 OMIT 2 4 4 OMIT -7 9 7 OMIT -3 1 9 OMIT -3 1 5 OMIT -3 5 1 OMIT -1 1 4 OMIT -7 9 2 OMIT 4 2 7 OMIT 7 1 7 OMIT -7 3 3 OMIT -13 3 11 OMIT 1 1 2 OMIT -12 2 5 OMIT -5 1 8 OMIT 10 2 1 OMIT 2 2 2 OMIT -3 3 1 OMIT 2 4 1 OMIT -17 1 2 OMIT -5 13 1 REM REM REM WGHT 0.193800 FVAR 0.06394 0.56391 0.40763 0.57809 TI01 5 0.357310 0.339435 0.307220 11.00000 0.04564 0.06133 = 0.04330 -0.00068 0.01070 -0.00587 TI02 5 0.468016 0.469264 0.303491 11.00000 0.04218 0.06609 = 0.04411 -0.00377 0.00927 -0.00782 TI03 5 0.435564 0.052738 0.264062 11.00000 0.04029 0.06152 = 0.05083 0.00076 0.00846 -0.00027 TI04 5 0.383687 0.135804 0.283193 11.00000 0.04350 0.06752 = 0.04622 0.00086 0.00849 0.00450 TI05 5 0.434000 0.388280 0.346507 11.00000 0.04355 0.07183 = 0.04770 0.00703 0.00221 -0.00784 TI06 5 0.404619 0.185115 0.361204 11.00000 0.04892 0.06499 = 0.04502 -0.00005 0.01238 -0.00315 TI07 5 0.387867 0.426183 0.266622 11.00000 0.05088 0.07671 = 0.03923 -0.00141 0.00575 -0.01625 TI08 5 0.455015 0.097902 0.345193 11.00000 0.04363 0.07158 = 0.05267 -0.00240 0.00402 0.00104 NA0A 3 0.500000 0.156821 0.250000 10.50000 0.07867 0.10835 = 0.09154 0.00000 0.01969 0.00000 NA0B 3 0.500000 0.365002 0.250000 10.50000 0.08350 0.11956 = 0.09423 0.00000 0.02803 0.00000 O 4 0.553282 0.166976 0.307624 11.00000 0.10441 0.12625 = 0.09468 -0.02148 0.03283 -0.00206 O0C 4 0.385382 0.380626 0.296484 11.00000 0.04442 0.06624 = 0.04101 0.00159 0.01070 -0.01085 O0D 4 0.414279 0.473885 0.257378 11.00000 0.04566 0.06294 = 0.04026 -0.00123 0.00887 -0.00905 O0E 4 0.474244 0.091181 0.255665 11.00000 0.03958 0.05642 = 0.05099 0.00471 0.01008 0.00479 O00F 4 0.485617 0.509192 0.270187 11.00000 0.03983 0.05752 = 0.04880 -0.00400 0.01121 -0.00250 O00G 4 0.348278 0.292843 0.340497 11.00000 0.04797 0.07173 = 0.04718 -0.00049 0.01877 -0.00863 O00H 4 0.357507 0.167390 0.309739 11.00000 0.04209 0.07144 = 0.04996 -0.00318 0.01090 0.00178 O00I 4 0.423896 0.144676 0.339093 11.00000 0.04234 0.05145 = 0.04907 -0.00227 0.00893 0.00108 O00J 4 0.367085 0.230477 0.362283 11.00000 0.05216 0.06396 = 0.05020 0.00307 0.01956 -0.00299 O00K 4 0.323862 0.322191 0.258629 11.00000 0.04960 0.05961 = 0.04409 -0.00375 0.01062 -0.00879 O00L 4 0.403389 0.057166 0.212392 11.00000 0.04393 0.05770 = 0.04860 0.00446 0.00761 0.00259 O00M 4 0.457413 0.512415 0.325839 11.00000 0.04994 0.05484 = 0.04658 -0.00203 0.01168 -0.00127 O00N 4 0.399827 0.357087 0.363613 11.00000 0.04925 0.06540 = 0.04251 0.00505 0.00546 -0.00894 O00O 4 0.421836 0.097598 0.286164 11.00000 0.04093 0.05462 = 0.05102 0.00166 0.00795 0.00192 O00P 4 0.393703 0.293595 0.305657 11.00000 0.05072 0.06323 = 0.05649 -0.00094 0.02602 -0.00477 O00Q 4 0.413650 0.231932 0.328400 11.00000 0.05312 0.06594 = 0.05462 -0.00779 0.02131 -0.00842 O00R 4 0.322320 0.368064 0.315419 11.00000 0.04955 0.06041 = 0.04759 -0.00586 0.01435 -0.00535 O00S 4 0.441166 0.425785 0.311914 11.00000 0.04475 0.05988 = 0.04882 0.00115 0.01149 -0.01034 O00T 4 0.472131 0.049981 0.324881 11.00000 0.04333 0.06464 = 0.05242 0.00138 0.00613 0.00250 O00U 4 0.515318 0.463169 0.343126 11.00000 0.04186 0.07781 = 0.03916 -0.00322 0.00424 -0.00688 O00V 4 0.485712 0.430114 0.269929 11.00000 0.03570 0.07013 = 0.04400 -0.00698 0.00584 -0.00541 O00W 4 0.411209 0.010035 0.271587 11.00000 0.04370 0.06729 = 0.05703 0.00029 0.01306 -0.00494 O00X 4 0.389169 0.156199 0.391532 11.00000 0.05361 0.07290 = 0.04934 0.00423 0.01835 -0.00075 O00Y 4 0.499505 0.124455 0.357884 11.00000 0.04013 0.07228 = 0.06499 -0.00075 -0.00160 0.00031 O00Z 4 0.446423 0.204249 0.402521 11.00000 0.05218 0.07459 = 0.05842 -0.00433 0.01598 -0.00406 O1 4 0.474058 0.081670 0.398448 11.00000 0.09246 0.13053 = 0.06483 0.00941 0.02747 -0.01331 O01A 4 0.336829 0.443825 0.237220 11.00000 0.06718 0.10461 = 0.07842 -0.00387 0.02106 -0.00633 O01X 4 0.459547 0.335972 0.273610 11.00000 0.12830 0.19708 = 0.07212 0.01151 0.02355 -0.05478 O02A 4 0.466896 0.185815 0.281846 11.00000 0.08087 0.14911 = 0.12115 -0.02064 0.03534 -0.00222 O3 4 0.467311 0.027423 0.431659 11.00000 0.26695 0.21442 = 0.19100 -0.00035 0.08038 0.01471 O03F 4 0.410024 0.319338 0.202196 11.00000 0.10151 0.12936 = 0.13910 0.02787 0.05088 -0.00588 O09 4 0.473861 0.012707 0.256554 11.00000 0.04317 0.06228 = 0.06108 0.00399 0.01562 -0.00444 O010 4 0.359562 0.087494 0.294570 11.00000 0.05185 0.07168 = 0.06050 0.00135 0.01594 0.00206 O011 4 0.406328 0.179770 0.266322 11.00000 0.05656 0.07584 = 0.06542 0.00046 0.02188 -0.00945 O012 4 0.409589 0.062340 0.345156 11.00000 0.06249 0.07405 = 0.06214 0.00803 0.02248 0.00356 O013 4 0.346262 0.140645 0.235167 11.00000 0.05766 0.07658 = 0.04523 0.00335 0.00915 0.01070 O014 4 0.383211 0.402051 0.222696 11.00000 0.07815 0.08457 = 0.03711 -0.00871 0.01454 -0.01753 O015 4 0.417966 0.437077 0.367679 11.00000 0.06842 0.08825 = 0.04819 0.00744 0.01231 0.00261 O016 4 0.476057 0.383573 0.391802 11.00000 0.05660 0.08930 = 0.06537 0.02437 0.00574 -0.00182 O017 4 0.455916 0.344760 0.329610 11.00000 0.06852 0.06717 = 0.08462 -0.00539 0.02829 -0.00245 O018 4 0.376921 0.461814 0.307772 11.00000 0.07365 0.08491 = 0.08765 -0.00142 0.03754 -0.00271 O029 4 0.451343 0.354528 0.188940 11.00000 0.08807 0.13100 = 0.09596 -0.00067 0.02572 0.00136 O037 4 0.531634 0.208228 0.339624 11.00000 0.11032 0.13728 = 0.11175 0.00745 0.03660 0.04001 O057 4 0.306075 0.503706 0.228440 11.00000 0.16067 0.13560 = 0.29455 0.05024 0.15132 0.01625 C01B 1 0.500000 0.493457 0.250000 10.50000 0.02959 0.04832 = 0.04578 0.00000 0.00480 0.00000 C01C 1 0.393962 0.262388 0.324096 11.00000 0.03954 0.05926 = 0.04086 -0.01390 0.00857 -0.01210 C01D 1 0.500000 0.029710 0.250000 10.50000 0.04775 0.05376 = 0.04524 0.00000 0.00083 0.00000 C01E 1 0.367246 0.261783 0.344568 11.00000 0.05103 0.04644 = 0.04925 -0.00291 0.01253 0.00016 C01F 1 0.311817 0.199932 0.205576 11.00000 0.04476 0.05635 = 0.05272 -0.00099 0.00778 0.00268 C01G 1 0.363548 0.402946 0.182139 11.00000 0.04184 0.08773 = 0.04758 -0.00416 0.00926 0.00125 C01H 1 0.376306 0.428312 0.161094 11.00000 0.03413 0.07563 = 0.05166 0.00376 0.00980 0.00881 C01I 1 0.290693 0.339451 0.232006 11.00000 0.05040 0.07501 = 0.04973 -0.01267 0.01519 -0.00800 C01J 1 0.398232 0.496444 0.192062 11.00000 0.04067 0.07184 = 0.04723 0.00056 0.00609 -0.00571 C01K 1 0.500000 0.447509 0.250000 10.50000 0.01811 0.09533 = 0.03499 0.00000 -0.00038 0.00000 C01L 1 0.550664 0.444468 0.408681 11.00000 0.04837 0.07087 = 0.05529 -0.01118 0.01318 -0.00340 C01M 1 0.366919 0.045843 0.188858 11.00000 0.03360 0.07820 = 0.05337 -0.00398 -0.00537 -0.00128 C01N 1 0.328322 0.164228 0.202304 11.00000 0.04332 0.06858 = 0.04780 0.00469 0.00185 0.00018 C01O 1 0.319213 0.172197 0.298594 11.00000 0.04928 0.06590 = 0.05303 -0.00634 0.01553 0.00510 C01P 1 0.290844 0.221906 0.170360 11.00000 0.04475 0.06096 = 0.06221 0.00242 0.00472 0.00438 AFIX 43 H01P 2 0.278584 0.246189 0.171530 11.00000 -1.20000 AFIX 0 C01R 1 0.408848 0.455745 0.180970 11.00000 0.03494 0.07889 = 0.04104 0.00947 0.00566 0.00089 AFIX 23 H01A 2 0.421626 0.460195 0.163538 11.00000 -1.20000 H01B 2 0.427096 0.442446 0.204960 11.00000 -1.20000 AFIX 0 C01S 1 0.400306 0.504687 0.229184 11.00000 0.03912 0.07079 = 0.04587 0.00830 0.00396 -0.00174 C01T 1 0.333628 0.375712 0.163846 11.00000 0.03842 0.08549 = 0.04310 -0.00076 0.01181 0.00249 C01U 1 0.264652 0.342715 0.312801 11.00000 0.05649 0.06314 = 0.04918 0.00731 0.02118 0.00110 C01V 1 0.341766 0.075733 0.168957 11.00000 0.05022 0.06204 = 0.05219 -0.00885 0.00556 -0.00156 C01W 1 0.458143 0.552401 0.326282 11.00000 0.04784 0.06755 = 0.04112 -0.00456 0.01068 -0.00464 C01Y 1 0.315627 0.376881 0.123235 11.00000 0.03869 0.09386 = 0.04899 0.00068 0.00651 -0.00204 AFIX 43 H01Y 2 0.295124 0.359104 0.110198 11.00000 -1.20000 AFIX 0 C01Z 1 0.402812 0.351238 0.401600 11.00000 0.06614 0.06614 = 0.03639 -0.00486 0.00838 -0.01286 C02B 1 0.324124 0.345076 0.187624 11.00000 0.05023 0.08064 = 0.04800 -0.00801 0.01215 -0.01931 AFIX 23 H02A 2 0.346636 0.341392 0.212623 11.00000 -1.20000 H02B 2 0.319326 0.319143 0.173485 11.00000 -1.20000 AFIX 0 C02C 1 0.299532 0.198177 0.267565 11.00000 0.04435 0.05704 = 0.04886 -0.00257 0.01398 0.00229 C02D 1 0.389383 0.541312 0.238345 11.00000 0.04439 0.07326 = 0.05102 -0.00275 0.01195 -0.00710 C02E 1 0.259083 0.341909 0.240397 11.00000 0.04370 0.09677 = 0.04520 -0.00426 0.01405 -0.01314 C02F 1 0.394507 -0.050412 0.236334 11.00000 0.04332 0.06374 = 0.06802 0.00597 0.01420 0.00700 C02G 1 0.407149 -0.113618 0.272844 11.00000 0.05748 0.05113 = 0.09121 0.01035 0.02378 0.00981 C02H 1 0.260833 0.204408 0.256965 11.00000 0.04777 0.07404 = 0.05561 -0.00934 0.00998 0.00397 AFIX 43 H02H 2 0.247181 0.221552 0.235488 11.00000 -1.20000 AFIX 0 C02I 1 0.467116 0.188166 0.439132 11.00000 0.07242 0.07148 = 0.03631 0.00612 0.00495 -0.01389 C02J 1 0.535739 0.123650 0.385221 11.00000 0.04683 0.06643 = 0.05680 0.01994 0.00224 0.00620 C02K 1 0.373604 0.564068 0.170777 11.00000 0.04891 0.09866 = 0.05379 0.01809 0.00585 0.01517 C02L 1 0.249130 0.355756 0.368909 11.00000 0.06224 0.08733 = 0.05501 0.00387 0.02668 -0.00740 C02M 1 0.410178 -0.029968 0.271433 11.00000 0.03771 0.04544 = 0.06798 -0.00545 0.01242 -0.00051 C02N 1 0.577467 0.495194 0.459701 11.00000 0.04969 0.09283 = 0.04936 -0.00659 0.00194 -0.01084 C02O 1 0.241942 0.186478 0.276680 11.00000 0.05724 0.07616 = 0.06826 -0.00652 0.02838 -0.00135 C02P 1 0.389895 0.551658 0.277671 11.00000 0.05636 0.07547 = 0.06330 -0.00402 0.02559 -0.00595 AFIX 23 H02C 2 0.387444 0.526489 0.290407 11.00000 -1.20000 H02D 2 0.367619 0.568519 0.273330 11.00000 -1.20000 AFIX 0 C02Q 1 0.329245 0.151880 0.167718 11.00000 0.04392 0.05234 = 0.05096 0.00242 0.00380 0.00017 C02R 1 0.356815 0.427466 0.120019 11.00000 0.03851 0.10144 = 0.04659 0.00774 0.01108 -0.00604 AFIX 43 H02R 2 0.365277 0.444600 0.105201 11.00000 -1.20000 AFIX 0 C02S 1 0.458033 0.305152 0.414018 11.00000 0.07429 0.06759 = 0.04561 0.00882 -0.00072 -0.01196 AFIX 23 H02E 2 0.447113 0.304875 0.385097 11.00000 -1.20000 H02F 2 0.460528 0.276827 0.422781 11.00000 -1.20000 AFIX 0 C02T 1 0.572417 0.455396 0.448389 11.00000 0.05162 0.08646 = 0.04849 -0.00519 -0.00093 -0.01256 AFIX 43 H02T 2 0.583627 0.434984 0.467387 11.00000 -1.20000 AFIX 0 C02U 1 0.317927 0.218368 0.244908 11.00000 0.05003 0.05602 = 0.05482 0.00321 0.00868 0.00098 AFIX 23 H02G 2 0.345404 0.219183 0.261470 11.00000 -1.20000 H02I 2 0.308936 0.246520 0.240233 11.00000 -1.20000 AFIX 0 C02V 1 0.384761 0.526893 0.164024 11.00000 0.05624 0.09265 = 0.04111 0.01091 0.00825 0.01372 AFIX 43 H02V 2 0.383240 0.521481 0.138669 11.00000 -1.20000 AFIX 0 C02W 1 0.385230 -0.028855 0.198128 11.00000 0.05553 0.05244 = 0.06280 -0.01377 0.00632 -0.00138 AFIX 23 H02J 2 0.376692 -0.049502 0.177294 11.00000 -1.20000 H02K 2 0.409171 -0.017803 0.199238 11.00000 -1.20000 AFIX 0 C02X 1 0.540689 0.515687 0.391447 11.00000 0.04312 0.07308 = 0.05109 -0.00469 0.00243 -0.02095 C02Y 1 0.426129 -0.050136 0.308059 11.00000 0.04647 0.07071 = 0.06543 -0.00537 0.01458 -0.00400 C02Z 1 0.241286 0.339211 0.331555 11.00000 0.05691 0.07735 = 0.06566 -0.00276 0.02410 -0.01146 AFIX 43 H02Z 2 0.218384 0.324770 0.318672 11.00000 -1.20000 AFIX 0 C03A 1 0.366406 0.158550 0.410292 11.00000 0.07216 0.08153 = 0.05470 0.00228 0.02344 -0.01380 C03B 1 0.256720 0.320262 0.275053 11.00000 0.04149 0.09554 = 0.05703 -0.01622 0.02076 -0.02099 AFIX 23 H03A 2 0.231013 0.308877 0.265776 11.00000 -1.20000 H03B 2 0.274388 0.297257 0.281751 11.00000 -1.20000 AFIX 0 C03C 1 0.377841 0.369958 0.414139 11.00000 0.07742 0.06031 = 0.03816 -0.00748 0.00844 -0.02037 C03D 1 0.356537 0.004835 0.184663 11.00000 0.04552 0.06639 = 0.06604 -0.01313 -0.00052 0.00788 C03E 1 0.504023 0.175048 0.447485 11.00000 0.04466 0.09952 = 0.04807 0.00918 -0.00402 -0.00954 C03G 1 0.354483 0.117620 0.167760 11.00000 0.05367 0.07901 = 0.05656 -0.00095 0.01267 -0.00062 AFIX 23 H03C 2 0.359204 0.120264 0.144053 11.00000 -1.20000 H03D 2 0.379015 0.121267 0.190568 11.00000 -1.20000 AFIX 0 C03H 1 0.496950 0.322717 0.428543 11.00000 0.05843 0.06698 = 0.04446 0.00881 -0.00461 -0.00160 C03I 1 0.536660 0.029453 0.354324 11.00000 0.03757 0.08524 = 0.05317 0.00584 0.00821 0.00873 C03J 1 0.598735 0.097681 0.409947 11.00000 0.04675 0.08980 = 0.07289 0.00286 0.00395 0.00169 AFIX 43 H03J 2 0.616490 0.079855 0.407283 11.00000 -1.20000 AFIX 0 C03K 1 0.505288 0.358400 0.414052 11.00000 0.05698 0.08850 = 0.04635 0.00654 -0.00500 -0.00531 C03L 1 0.375304 0.060074 0.320238 11.00000 0.04568 0.08387 = 0.06227 0.00064 0.01148 -0.00037 C03M 1 0.528574 0.301601 0.455776 11.00000 0.07199 0.07646 = 0.05447 0.00341 -0.00460 -0.00623 AFIX 43 H03M 2 0.524507 0.277583 0.467069 11.00000 -1.20000 AFIX 0 C03N 1 0.549356 0.069465 0.346691 11.00000 0.04196 0.08896 = 0.05425 0.00248 0.00450 0.00087 AFIX 23 H03E 2 0.528504 0.082029 0.324116 11.00000 -1.20000 H03F 2 0.570712 0.065522 0.339465 11.00000 -1.20000 AFIX 0 C03O 1 0.283148 0.375288 0.387038 11.00000 0.08828 0.07455 = 0.05626 -0.00045 0.03163 0.00454 AFIX 43 H03O 2 0.289844 0.385992 0.412446 11.00000 -1.20000 AFIX 0 C03P 1 0.610824 0.123000 0.442738 11.00000 0.04455 0.10122 = 0.06830 0.01350 -0.00489 0.00698 C03Q 1 0.492569 0.572654 0.347233 11.00000 0.06628 0.06384 = 0.05639 -0.00143 0.00969 -0.00646 C03R 1 0.519935 0.182993 0.418523 11.00000 0.04807 0.08213 = 0.04630 0.00447 0.00734 -0.00910 AFIX 23 H03G 2 0.533002 0.209275 0.424782 11.00000 -1.20000 H03H 2 0.498764 0.185328 0.392302 11.00000 -1.20000 AFIX 0 C03S 1 0.446985 -0.026981 0.346067 11.00000 0.06414 0.07021 = 0.06126 0.00375 0.01530 -0.00434 AFIX 23 H03I 2 0.446923 -0.043059 0.368127 11.00000 -1.20000 H03K 2 0.433424 -0.001557 0.344969 11.00000 -1.20000 AFIX 0 C03T 1 0.330971 0.140671 0.392207 11.00000 0.06563 0.07202 = 0.05261 0.00412 0.02159 -0.00391 C03U 1 0.488280 -0.017268 0.353712 11.00000 0.05956 0.07925 = 0.04821 0.00046 0.01310 -0.00354 C03V 1 0.542053 0.369972 0.420621 11.00000 0.04803 0.06130 = 0.06151 -0.01161 0.00150 -0.00975 C03W 1 0.515665 -0.044608 0.372450 11.00000 0.06756 0.06548 = 0.06927 0.02378 0.01236 0.01236 AFIX 43 H03W 2 0.508428 -0.069745 0.379106 11.00000 -1.20000 AFIX 0 C03X 1 0.530071 0.549336 0.361226 11.00000 0.04625 0.07934 = 0.06216 -0.00180 0.00406 -0.02134 AFIX 23 H03L 2 0.531217 0.537719 0.337583 11.00000 -1.20000 H03N 2 0.550479 0.569572 0.371530 11.00000 -1.20000 AFIX 0 C03Y 1 0.561720 0.524495 0.430694 11.00000 0.05524 0.07263 = 0.05510 -0.01981 0.00657 -0.01059 AFIX 43 H03Y 2 0.565640 0.551939 0.438281 11.00000 -1.20000 AFIX 0 C03Z 1 0.584579 0.150172 0.443508 11.00000 0.05248 0.09233 = 0.05762 0.00671 -0.00488 -0.00159 AFIX 3 H03Z 2 0.592699 0.169352 0.464078 11.00000 -1.20000 AFIX 0 C17 1 0.222611 0.349919 0.387247 11.00000 0.15078 0.14331 = 0.13023 0.00710 0.09850 -0.00088 C04B 1 0.432448 0.318628 0.463961 11.00000 0.07925 0.08838 = 0.04741 0.00771 0.00012 -0.00679 AFIX 43 H04B 2 0.452000 0.301814 0.481230 11.00000 -1.20000 AFIX 0 C04C 1 0.492003 0.613517 0.349712 11.00000 0.07384 0.06479 = 0.09206 0.00270 0.00689 -0.00848 AFIX 43 H04C 2 0.514852 0.627295 0.364687 11.00000 -1.20000 AFIX 0 C04D 1 0.408508 0.334675 0.476998 11.00000 0.11069 0.08801 = 0.03777 -0.00377 0.02040 -0.00575 C04E 1 0.565126 0.314726 0.466480 11.00000 0.04415 0.08644 = 0.07272 0.00348 -0.01722 -0.00491 C52 1 0.306696 0.402624 0.056255 11.00000 0.14824 0.21566 = 0.05911 0.01178 0.00428 -0.02973 C04G 1 0.425582 0.614681 0.308068 11.00000 0.07577 0.06559 = 0.08234 0.00572 0.01068 -0.00179 AFIX 43 H04G 2 0.403008 0.629378 0.294252 11.00000 -1.20000 AFIX 0 C04H 1 0.563942 -0.000211 0.373263 11.00000 0.05343 0.09422 = 0.06765 0.01339 0.01095 0.01951 AFIX 43 H04H 2 0.589730 0.005479 0.379907 11.00000 -1.20000 AFIX 0 C04I 1 0.303528 0.065542 0.147298 11.00000 0.05076 0.07590 = 0.09664 -0.01567 -0.01298 0.00170 AFIX 43 H04I 2 0.285973 0.086236 0.134292 11.00000 -1.20000 AFIX 0 C04J 1 0.554009 -0.037947 0.382568 11.00000 0.06726 0.08166 = 0.08806 0.02022 0.01633 0.02730 C04K 1 0.352615 0.024761 0.320253 11.00000 0.06354 0.08198 = 0.10323 0.02138 0.01956 -0.00745 AFIX 137 H04A 2 0.331927 0.033165 0.326777 11.00000 -1.50000 H04D 2 0.368571 0.005317 0.339694 11.00000 -1.50000 H04E 2 0.342247 0.012299 0.294300 11.00000 -1.50000 AFIX 0 C04L 1 0.459150 0.635623 0.331079 11.00000 0.09167 0.05750 = 0.10474 -0.00520 0.00634 0.00022 C04M 1 0.378456 0.180069 0.445547 11.00000 0.06469 0.10539 = 0.05074 -0.00596 0.02266 -0.02564 C04O 1 0.308470 0.142604 0.412349 11.00000 0.07847 0.11811 = 0.06594 0.00309 0.02800 -0.02372 AFIX 43 H04O 2 0.284301 0.130336 0.400899 11.00000 -1.20000 AFIX 0 C04P 1 0.178188 0.156240 0.259466 11.00000 0.05109 0.10454 = 0.12223 0.00799 0.01985 -0.00747 AFIX 137 H04F 2 0.180722 0.141417 0.238245 11.00000 -1.50000 H04J 2 0.151538 0.162367 0.252079 11.00000 -1.50000 H04K 2 0.187933 0.139836 0.283256 11.00000 -1.50000 AFIX 0 C04Q 1 0.395219 0.462340 0.347229 11.00000 0.08537 0.13029 = 0.05366 -0.01701 0.02386 -0.02859 C04R 1 0.602472 0.508224 0.502221 11.00000 0.06552 0.08973 = 0.05576 -0.00141 0.00771 -0.00798 C04S 1 0.414165 0.204795 0.459972 11.00000 0.08638 0.13540 = 0.05181 -0.02366 0.02908 -0.03976 AFIX 23 H04L 2 0.409607 0.227224 0.441280 11.00000 -1.20000 H04M 2 0.417368 0.216920 0.485151 11.00000 -1.20000 AFIX 0 C04T 1 0.266958 0.232445 0.095205 11.00000 0.08379 0.08034 = 0.07298 0.00541 -0.00052 0.02979 C1 1 0.652245 0.121429 0.472667 11.00000 0.07045 0.19160 = 0.08661 0.00890 -0.01498 0.00738 C04V 1 0.226916 0.380361 0.179468 11.00000 0.04849 0.16201 = 0.05362 0.01405 0.01302 -0.00032 C04W 1 0.599787 0.289887 0.495692 11.00000 0.07254 0.09621 = 0.09946 0.02228 -0.02865 -0.00448 C04X 1 0.318648 -0.003960 0.162652 11.00000 0.05203 0.07374 = 0.10416 -0.01168 -0.01153 -0.01408 AFIX 43 H04X 2 0.310883 -0.031280 0.159582 11.00000 -1.20000 AFIX 0 C04Y 1 0.570754 0.347457 0.448100 11.00000 0.05051 0.06503 = 0.07807 0.00677 -0.00461 -0.00985 AFIX 43 H04Y 2 0.596010 0.355413 0.454512 11.00000 -1.20000 AFIX 0 C04Z 1 0.354463 0.180047 0.464308 11.00000 0.09360 0.13440 = 0.06240 -0.01726 0.03411 -0.02447 AFIX 43 H04Z 2 0.362487 0.193195 0.488857 11.00000 -1.20000 AFIX 0 C47 1 0.623271 -0.057181 0.410798 11.00000 0.10026 0.17147 = 0.16671 0.09548 0.04954 0.07302 AFIX 137 H47A 2 0.630543 -0.034063 0.428544 11.00000 -1.50000 H47B 2 0.624238 -0.049696 0.386104 11.00000 -1.50000 H47C 2 0.640720 -0.079470 0.422794 11.00000 -1.50000 AFIX 0 C05A 1 0.290820 0.026528 0.144399 11.00000 0.04573 0.07857 = 0.13998 -0.01192 -0.02811 -0.00251 C05B 1 0.422932 0.332601 0.176548 11.00000 0.05934 0.10928 = 0.10982 0.00541 0.02286 -0.00693 C05C 1 0.241836 0.203371 0.063448 11.00000 0.10464 0.10516 = 0.05665 -0.00079 -0.02289 0.00892 AFIX 137 H05A 2 0.227121 0.187022 0.073631 11.00000 -1.50000 H05B 2 0.257620 0.185806 0.055681 11.00000 -1.50000 H05C 2 0.224691 0.218679 0.040710 11.00000 -1.50000 AFIX 0 C5 1 0.358403 0.595204 0.140095 11.00000 0.22729 0.16407 = 0.13762 0.08736 0.09040 0.09300 C20 1 0.192779 0.404223 0.151840 11.00000 0.08564 0.24574 = 0.07689 0.05987 0.02567 0.04165 C05G 1 0.598990 0.200820 0.364800 11.00000 0.07633 0.14813 = 0.09453 0.01099 0.01691 -0.00173 AFIX 137 H05D 2 0.612544 0.176510 0.377970 11.00000 -1.50000 H05E 2 0.596484 0.218930 0.384062 11.00000 -1.50000 H05F 2 0.613051 0.214366 0.352026 11.00000 -1.50000 AFIX 0 C05H 1 0.560265 0.189493 0.334482 11.00000 0.08473 0.12485 = 0.07304 0.00349 0.01972 -0.00154 C05J 1 0.400476 0.321812 0.135483 11.00000 0.10273 0.11326 = 0.12401 -0.00713 0.02270 -0.00468 AFIX 137 H05G 2 0.406766 0.294392 0.130819 11.00000 -1.50000 H05H 2 0.406069 0.340531 0.118564 11.00000 -1.50000 H05I 2 0.373598 0.323310 0.129645 11.00000 -1.50000 AFIX 0 C05K 1 0.243349 0.265083 0.101202 11.00000 0.16411 0.14120 = 0.07526 0.01245 -0.01049 0.07496 AFIX 137 H05J 2 0.229497 0.279266 0.076479 11.00000 -1.50000 H05K 2 0.259725 0.284078 0.120885 11.00000 -1.50000 H05L 2 0.225431 0.253190 0.110154 11.00000 -1.50000 AFIX 0 C05L 1 0.627065 0.320280 0.525755 11.00000 0.09046 0.12994 = 0.11811 0.02955 -0.05506 -0.03293 AFIX 137 H05M 2 0.616852 0.328044 0.544452 11.00000 -1.50000 H05N 2 0.629683 0.344208 0.511950 11.00000 -1.50000 H05O 2 0.651817 0.307703 0.539770 11.00000 -1.50000 AFIX 0 C34 1 0.291626 0.165382 0.468218 11.00000 0.14232 0.16492 = 0.11439 -0.02798 0.08029 -0.03508 C05O 1 0.587392 0.257979 0.515017 11.00000 0.10161 0.12386 = 0.13048 0.07305 -0.03478 -0.02216 AFIX 137 H05P 2 0.609495 0.243727 0.533884 11.00000 -1.50000 H05Q 2 0.571033 0.238997 0.495309 11.00000 -1.50000 H05R 2 0.573442 0.270087 0.528655 11.00000 -1.50000 AFIX 0 C22 1 0.163300 0.410663 0.164228 11.00000 0.07892 0.17640 = 0.09065 0.02511 0.02561 0.04634 AFIX 137 H22A 2 0.150295 0.385215 0.163191 11.00000 -1.50000 H22B 2 0.145296 0.430258 0.146905 11.00000 -1.50000 H22C 2 0.174110 0.420927 0.191077 11.00000 -1.50000 AFIX 0 C05Q 1 0.422637 0.236973 0.240595 11.00000 0.20324 0.08948 = 0.15363 0.03498 0.10421 -0.00742 AFIX 137 H05S 2 0.409803 0.255535 0.251162 11.00000 -1.50000 H05T 2 0.405942 0.230573 0.213390 11.00000 -1.50000 H05U 2 0.445730 0.249559 0.241707 11.00000 -1.50000 AFIX 0 C40 1 0.410984 0.324540 0.518910 11.00000 0.20704 0.14870 = 0.06200 0.00360 0.06853 0.00428 C05S 1 0.289027 0.449943 0.261255 11.00000 0.06813 0.11637 = 0.12700 0.01121 0.03475 0.00403 AFIX 137 H05V 2 0.305378 0.446817 0.289154 11.00000 -1.50000 H05W 2 0.280111 0.423482 0.249633 11.00000 -1.50000 H05X 2 0.267370 0.466822 0.258026 11.00000 -1.50000 AFIX 0 C05U 1 0.296683 0.251138 0.082537 11.00000 0.16264 0.10503 = 0.10213 0.03700 0.04117 0.00017 AFIX 137 H05Y 2 0.312734 0.229796 0.079907 11.00000 -1.50000 H 2 0.312283 0.270474 0.102340 11.00000 -1.50000 HA 2 0.283708 0.264888 0.057404 11.00000 -1.50000 AFIX 0 C05V 1 0.620869 0.271345 0.471520 11.00000 0.11169 0.14180 = 0.17934 0.06417 0.03826 0.04818 AFIX 137 H05Z 2 0.620588 0.290800 0.451891 11.00000 -1.50000 HB 2 0.608011 0.246683 0.458462 11.00000 -1.50000 HC 2 0.647014 0.265115 0.489294 11.00000 -1.50000 AFIX 0 C4 1 0.237497 0.367008 0.428966 11.00000 0.15258 0.14507 = 0.13141 0.00672 0.09754 -0.00192 AFIX 137 H4A 2 0.259686 0.351671 0.446178 11.00000 -1.50000 H4B 2 0.217818 0.364972 0.438534 11.00000 -1.50000 H4C 2 0.244470 0.395266 0.428759 11.00000 -1.50000 AFIX 0 C48 1 0.584919 -0.069594 0.403261 11.00000 0.07579 0.15920 = 0.16426 0.08376 0.01317 0.04260 C06A 1 0.433211 0.290366 0.536828 11.00000 0.26057 0.12563 = 0.07076 0.04058 0.07003 0.04900 AFIX 137 H06A 2 0.434852 0.287309 0.563343 11.00000 -1.50000 H06B 2 0.458583 0.293830 0.538065 11.00000 -1.50000 H06C 2 0.421560 0.266340 0.521460 11.00000 -1.50000 AFIX 0 C6 1 0.356100 0.583417 0.100959 11.00000 0.22781 0.16377 = 0.13584 0.08846 0.09016 0.09289 AFIX 137 H6A 2 0.379707 0.570411 0.104135 11.00000 -1.50000 H6B 2 0.351998 0.607423 0.084620 11.00000 -1.50000 H6C 2 0.335083 0.564681 0.088430 11.00000 -1.50000 AFIX 0 C7 1 0.389284 0.630404 0.151810 11.00000 0.23057 0.16597 = 0.14086 0.08547 0.08817 0.09181 AFIX 137 H7A 2 0.382609 0.651590 0.165821 11.00000 -1.50000 H7B 2 0.389963 0.641638 0.128095 11.00000 -1.50000 H7C 2 0.414135 0.619479 0.168667 11.00000 -1.50000 AFIX 0 C46 1 0.208452 0.454971 0.157120 11.00000 0.12346 0.27304 = 0.18210 0.05431 0.05794 0.04108 AFIX 3 H46A 2 0.218842 0.462701 0.184750 11.00000 -1.50000 H46B 2 0.187002 0.472371 0.142020 11.00000 -1.50000 H46C 2 0.227922 0.457881 0.147360 11.00000 -1.50000 AFIX 0 C49 1 0.223944 0.049934 0.105797 11.00000 0.07241 0.13587 = 0.28924 -0.02437 -0.02454 0.00421 AFIX 137 H49A 2 0.232301 0.072154 0.124578 11.00000 -1.50000 H49B 2 0.197564 0.043552 0.099591 11.00000 -1.50000 H49C 2 0.226250 0.057771 0.081848 11.00000 -1.50000 AFIX 0 C21 1 0.246655 -0.008864 0.090262 11.00000 0.11235 0.17366 = 0.19385 -0.05572 -0.03283 0.02221 AFIX 137 H21A 2 0.264967 0.002148 0.081389 11.00000 -1.50000 H21B 2 0.221298 -0.007375 0.068955 11.00000 -1.50000 H21C 2 0.252920 -0.036963 0.098074 11.00000 -1.50000 AFIX 0 C10 1 0.387990 0.499097 0.366902 11.00000 0.14032 0.09164 = 0.08298 -0.02478 0.06088 -0.01834 AFIX 137 H10A 2 0.386071 0.490976 0.390977 11.00000 -1.50000 H10B 2 0.364380 0.511900 0.349208 11.00000 -1.50000 H10C 2 0.408852 0.518152 0.373225 11.00000 -1.50000 AFIX 0 C11 1 0.247797 0.014006 0.123055 11.00000 0.08762 0.10265 = 0.13844 -0.00434 0.00127 0.01022 C12 1 0.500000 0.074628 0.250000 10.50000 0.03415 0.07578 = 0.03902 0.00000 -0.00383 0.00000 C53 1 0.283314 0.367591 0.038980 11.00000 0.15335 0.21428 = 0.06048 0.01009 0.00248 -0.03018 AFIX 137 H53A 2 0.266004 0.363297 0.051327 11.00000 -1.50000 H53B 2 0.299415 0.343885 0.043097 11.00000 -1.50000 H53C 2 0.268776 0.371998 0.010884 11.00000 -1.50000 AFIX 0 C43 1 0.367139 0.307943 0.509629 11.00000 0.23312 0.24100 = 0.14403 0.04289 0.08936 -0.04491 AFIX 137 H43A 2 0.359074 0.288424 0.488192 11.00000 -1.50000 H43B 2 0.349598 0.330698 0.502220 11.00000 -1.50000 H43C 2 0.367340 0.295093 0.533097 11.00000 -1.50000 AFIX 0 C3 1 0.656820 0.145997 0.510612 11.00000 0.07522 0.19495 = 0.09076 0.00722 -0.01542 0.00775 AFIX 137 H3A 2 0.650170 0.128734 0.527812 11.00000 -1.50000 H3B 2 0.640093 0.169433 0.502894 11.00000 -1.50000 H3C 2 0.683015 0.154954 0.524494 11.00000 -1.50000 AFIX 0 C19 1 0.510777 0.153463 0.511946 11.00000 0.12504 0.20339 = 0.09974 0.05546 0.04597 -0.00146 C50 1 0.270695 0.432004 0.043888 11.00000 0.15252 0.21731 = 0.06508 0.01001 0.00148 -0.02363 AFIX 137 H50A 2 0.256256 0.431337 0.015441 11.00000 -1.50000 H50B 2 0.279299 0.459509 0.052198 11.00000 -1.50000 H50C 2 0.254657 0.423016 0.056510 11.00000 -1.50000 AFIX 0 C020 1 0.290497 0.353972 0.197124 11.00000 0.04046 0.08865 = 0.03501 -0.00115 0.00696 -0.01159 C021 1 0.326530 0.403418 0.100472 11.00000 0.03068 0.09916 = 0.04679 0.00358 0.00444 -0.00088 C8 1 0.327579 0.616573 0.140135 11.00000 0.22754 0.16598 = 0.14080 0.08711 0.08824 0.09450 AFIX 137 H8A 2 0.304406 0.601191 0.126005 11.00000 -1.50000 H8B 2 0.325714 0.642597 0.127285 11.00000 -1.50000 H8C 2 0.331037 0.620892 0.167141 11.00000 -1.50000 AFIX 0 C51 1 0.330388 0.417111 0.036687 11.00000 0.14715 0.21896 = 0.05848 0.01113 0.00660 -0.03230 AFIX 137 H51A 2 0.355911 0.406135 0.050145 11.00000 -1.50000 H51B 2 0.331507 0.446532 0.037639 11.00000 -1.50000 H51C 2 0.319363 0.408216 0.009380 11.00000 -1.50000 AFIX 0 C022 1 0.561390 0.097536 0.380776 11.00000 0.04019 0.07853 = 0.05063 0.01534 -0.00896 -0.00080 C23 1 0.310546 0.469173 0.241514 11.00000 0.08517 0.12893 = 0.12864 -0.00157 0.05055 0.01704 C023 1 0.300386 0.152799 0.319018 11.00000 0.04599 0.07707 = 0.04964 -0.00314 0.00966 -0.00074 C024 1 0.298164 0.364291 0.332328 11.00000 0.05794 0.05485 = 0.05318 -0.00074 0.02252 -0.00134 C25 1 0.536070 0.138378 0.552995 11.00000 0.17132 0.23245 = 0.15299 0.04855 0.05919 -0.01033 C026 1 0.548223 0.401686 0.395648 11.00000 0.05379 0.07893 = 0.05306 -0.00426 0.00310 -0.00462 AFIX 23 H02L 2 0.571858 0.395154 0.393235 11.00000 -1.20000 H02M 2 0.527417 0.399719 0.369157 11.00000 -1.20000 AFIX 0 C45 1 0.256191 0.185254 0.441817 11.00000 0.16933 0.22646 = 0.16975 -0.03287 0.11629 -0.00032 AFIX 137 H45A 2 0.238746 0.186116 0.454344 11.00000 -1.50000 H45B 2 0.244684 0.170118 0.417309 11.00000 -1.50000 H45C 2 0.261661 0.212697 0.436302 11.00000 -1.50000 AFIX 0 C027 1 0.535072 0.475408 0.381195 11.00000 0.04700 0.07394 = 0.04774 0.00122 0.00529 -0.00963 C27 1 0.437538 0.080822 0.440465 11.00000 0.26159 0.21317 = 0.19042 0.00211 0.08135 0.01439 AFIX 137 H27A 2 0.419971 0.059464 0.439671 11.00000 -1.50000 H27B 2 0.423288 0.104289 0.426068 11.00000 -1.50000 H27C 2 0.453023 0.088349 0.467692 11.00000 -1.50000 AFIX 0 C028 1 0.425022 0.573656 0.305339 11.00000 0.06922 0.06703 = 0.04809 -0.00499 0.01673 -0.00857 C28 1 0.456748 0.682611 0.334950 11.00000 0.11892 0.09676 = 0.14440 0.00932 0.00934 -0.00452 C29 1 0.414747 0.359082 0.541943 11.00000 0.26837 0.13083 = 0.06809 -0.00735 0.06642 -0.01801 AFIX 137 H29A 2 0.409199 0.352158 0.564235 11.00000 -1.50000 H29B 2 0.397065 0.379765 0.526122 11.00000 -1.50000 H29C 2 0.440590 0.369319 0.551473 11.00000 -1.50000 AFIX 0 C030 1 0.424478 -0.092208 0.308227 11.00000 0.05828 0.06939 = 0.06617 0.00407 0.02390 0.00388 AFIX 43 H030 2 0.435097 -0.106367 0.332320 11.00000 -1.20000 AFIX 0 C30 1 0.236257 -0.012247 0.150657 11.00000 0.10054 0.18978 = 0.25851 -0.02798 0.05735 -0.02743 AFIX 137 H30A 2 0.252693 -0.035873 0.159175 11.00000 -1.50000 H30B 2 0.210008 -0.020946 0.136555 11.00000 -1.50000 H30C 2 0.238840 0.003624 0.173537 11.00000 -1.50000 AFIX 0 C31 1 0.473508 0.170090 0.503123 11.00000 0.09868 0.16365 = 0.07352 0.00278 0.03496 -0.01384 AFIX 43 H31 2 0.464160 0.169865 0.522651 11.00000 -1.20000 AFIX 0 C031 1 0.308788 0.173843 0.133985 11.00000 0.05750 0.07826 = 0.04737 -0.00925 -0.00011 -0.00123 AFIX 43 H031 2 0.308784 0.165341 0.109936 11.00000 -1.20000 AFIX 0 C032 1 0.498602 0.019882 0.344134 11.00000 0.04392 0.07651 = 0.04846 -0.00418 0.00377 0.00240 C033 1 0.288224 0.208088 0.134461 11.00000 0.05741 0.07097 = 0.04722 0.00049 -0.00644 0.00386 C33 1 0.462277 0.066225 0.422232 11.00000 0.26161 0.21175 = 0.18897 0.00039 0.08043 0.01440 C034 1 0.430467 0.325142 0.425979 11.00000 0.06074 0.06958 = 0.04576 -0.01050 0.01050 -0.02278 C37 1 0.307084 0.187865 0.506076 11.00000 0.17518 0.20981 = 0.14713 -0.05615 0.10530 -0.06897 AFIX 137 H37A 2 0.311372 0.215964 0.501296 11.00000 -1.50000 H37B 2 0.330981 0.175683 0.523897 11.00000 -1.50000 H37C 2 0.289026 0.186678 0.517839 11.00000 -1.50000 AFIX 0 C035 1 0.308613 0.380171 0.369606 11.00000 0.06485 0.05277 = 0.05115 -0.00627 0.01481 -0.00657 C32 1 0.281103 0.122894 0.473764 11.00000 0.19940 0.18454 = 0.14746 -0.01580 0.11002 -0.07266 AFIX 137 H32A 2 0.273861 0.122118 0.495672 11.00000 -1.50000 H32B 2 0.302749 0.105123 0.479330 11.00000 -1.50000 H32C 2 0.259876 0.113891 0.449885 11.00000 -1.50000 AFIX 0 C036 1 0.393053 -0.091944 0.237742 11.00000 0.05483 0.07150 = 0.07247 -0.00662 0.01607 0.00206 AFIX 43 H036 2 0.382001 -0.106376 0.213832 11.00000 -1.20000 AFIX 0 C038 1 0.376116 0.570118 0.208232 11.00000 0.05448 0.06970 = 0.07320 0.00912 0.01881 0.01197 AFIX 43 H038 2 0.368350 0.595428 0.213922 11.00000 -1.20000 AFIX 0 C039 1 0.259099 0.374626 0.172503 11.00000 0.05843 0.12241 = 0.03929 0.00257 0.01466 -0.01153 AFIX 43 H039 2 0.259161 0.385720 0.149321 11.00000 -1.20000 AFIX 0 C040 1 0.318634 0.123378 0.351970 11.00000 0.06290 0.06379 = 0.07484 0.00595 0.03068 -0.00348 AFIX 23 H04N 2 0.300618 0.101279 0.348783 11.00000 -1.20000 H04P 2 0.340907 0.111568 0.349776 11.00000 -1.20000 AFIX 0 C041 1 0.263150 0.161016 0.307296 11.00000 0.05312 0.06327 = 0.06571 -0.00927 0.02848 -0.01333 AFIX 43 H041 2 0.250635 0.148366 0.321110 11.00000 -1.20000 AFIX 0 C042 1 0.547236 0.151749 0.416522 11.00000 0.05102 0.08802 = 0.04203 0.01083 0.00357 -0.00486 C043 1 0.403908 -0.159004 0.274366 11.00000 0.08105 0.08002 = 0.08658 0.00135 0.03594 0.00454 C044 1 0.200415 0.195062 0.266919 11.00000 0.04433 0.09379 = 0.09199 -0.01394 0.02169 -0.00909 C045 1 0.346648 0.399356 0.389246 11.00000 0.09708 0.06115 = 0.05684 -0.00635 0.03610 -0.00518 AFIX 23 H04Q 2 0.345267 0.421452 0.406173 11.00000 -1.20000 H04R 2 0.353475 0.411272 0.369045 11.00000 -1.20000 AFIX 0 C046 1 0.451316 0.186385 0.466234 11.00000 0.07112 0.12053 = 0.04054 0.00057 -0.00124 -0.01641 C047 1 0.579656 0.535172 0.517409 11.00000 0.08356 0.09382 = 0.06599 -0.00709 0.02449 0.00308 AFIX 137 H04S 2 0.556411 0.521321 0.514201 11.00000 -1.50000 H04T 2 0.573320 0.560359 0.502570 11.00000 -1.50000 H04U 2 0.594677 0.541034 0.545151 11.00000 -1.50000 AFIX 0 C048 1 0.227886 0.362510 0.213795 11.00000 0.03827 0.13178 = 0.06117 0.00496 0.01483 -0.01280 AFIX 43 H048 2 0.206197 0.364660 0.218994 11.00000 -1.20000 AFIX 0 C049 1 0.381604 0.361109 0.451636 11.00000 0.09163 0.07157 = 0.06153 -0.01606 0.03548 -0.01972 AFIX 43 H049 2 0.364879 0.373802 0.460518 11.00000 -1.20000 AFIX 0 C050 1 0.615732 0.471973 0.529073 11.00000 0.08211 0.12692 = 0.05879 -0.01398 -0.00572 -0.00789 AFIX 137 H05 2 0.629665 0.481048 0.556115 11.00000 -1.50000 HD 2 0.632230 0.455386 0.521427 11.00000 -1.50000 HE 2 0.593855 0.456099 0.527001 11.00000 -1.50000 AFIX 0 C051 1 0.637655 0.530046 0.503216 11.00000 0.06592 0.12971 = 0.07055 -0.01560 -0.00843 -0.03293 AFIX 137 H1 2 0.629805 0.552736 0.484962 11.00000 -1.50000 HF 2 0.652719 0.511313 0.495598 11.00000 -1.50000 HG 2 0.652803 0.539958 0.529720 11.00000 -1.50000 AFIX 0 C052 1 0.524223 0.157517 0.483982 11.00000 0.05750 0.20015 = 0.06855 0.04201 0.00870 -0.01667 AFIX 43 H052 2 0.548854 0.147779 0.489805 11.00000 -1.20000 AFIX 0 C053 1 0.181637 0.223326 0.231625 11.00000 0.05767 0.08767 = 0.12113 0.00406 0.02151 0.00698 AFIX 137 H2 2 0.182489 0.210999 0.208411 11.00000 -1.50000 HH 2 0.195147 0.249010 0.237042 11.00000 -1.50000 HI 2 0.155328 0.227951 0.226968 11.00000 -1.50000 AFIX 0 C054 1 0.432730 0.198161 0.264945 11.00000 0.08861 0.11985 = 0.09591 -0.01915 0.03602 0.01572 C055 1 0.319272 0.161620 0.448681 11.00000 0.09614 0.16583 = 0.05987 -0.02495 0.04114 -0.04751 C058 1 0.466532 0.326408 0.306931 11.00000 0.06918 0.09240 = 0.11539 -0.00614 0.03149 -0.02954 C059 1 0.196461 0.216215 0.301137 11.00000 0.08834 0.12677 = 0.15207 -0.02338 0.06095 -0.00013 AFIX 137 H3 2 0.169866 0.222542 0.293850 11.00000 -1.50000 HJ 2 0.211216 0.241115 0.307401 11.00000 -1.50000 HK 2 0.205776 0.198504 0.324023 11.00000 -1.50000 AFIX 0 C42 1 0.401041 -0.179554 0.236655 11.00000 0.25142 0.09712 = 0.13928 -0.01982 0.04998 0.00682 AFIX 137 H42A 2 0.375192 -0.177172 0.216436 11.00000 -1.50000 H42B 2 0.407664 -0.208022 0.241882 11.00000 -1.50000 H42C 2 0.418442 -0.166553 0.227636 11.00000 -1.50000 AFIX 0 C13 1 0.183831 0.400349 0.112084 11.00000 0.14325 0.29828 = 0.08310 0.02791 0.02165 0.09432 AFIX 3 H13A 2 0.201121 0.417269 0.105914 11.00000 -1.50000 H13B 2 0.157851 0.409209 0.096684 11.00000 -1.50000 H13C 2 0.186541 0.372309 0.105744 11.00000 -1.50000 AFIX 0 C54 1 0.212162 0.307016 0.387754 11.00000 0.15328 0.14368 = 0.13294 0.00634 0.09806 -0.00125 AFIX 137 H54A 2 0.196946 0.297941 0.360957 11.00000 -1.50000 H54B 2 0.197560 0.304152 0.403299 11.00000 -1.50000 H54C 2 0.235096 0.290685 0.399340 11.00000 -1.50000 AFIX 0 C065 1 0.491541 0.288638 0.325847 11.00000 0.10906 0.12046 = 0.21852 0.00572 0.08297 0.01857 AFIX 137 H06D 2 0.494009 0.272385 0.305379 11.00000 -1.50000 H06E 2 0.479672 0.272557 0.339359 11.00000 -1.50000 H06F 2 0.516576 0.297362 0.344628 11.00000 -1.50000 AFIX 0 C066 1 0.496369 0.701336 0.345230 11.00000 0.15898 0.08331 = 0.17419 0.01211 -0.01671 -0.04228 AFIX 137 H06G 2 0.495859 0.716406 0.322687 11.00000 -1.50000 H06H 2 0.515210 0.679868 0.351867 11.00000 -1.50000 H06I 2 0.502934 0.719500 0.367594 11.00000 -1.50000 AFIX 0 C16 1 0.186089 0.373228 0.365833 11.00000 0.15142 0.14534 = 0.13206 0.00761 0.09688 0.00104 AFIX 137 H16A 2 0.191974 0.400739 0.360962 11.00000 -1.50000 H16B 2 0.171857 0.373910 0.381890 11.00000 -1.50000 H16C 2 0.170948 0.360025 0.340875 11.00000 -1.50000 AFIX 0 PART 1 C36 1 0.581664 -0.082663 0.436814 11.00000 0.14767 0.28586 = 0.25796 0.18164 0.10018 0.12073 AFIX 137 H36A 2 0.602686 -0.100677 0.451625 11.00000 -1.50000 H36B 2 0.557776 -0.097072 0.429387 11.00000 -1.50000 H36C 2 0.582243 -0.059430 0.453026 11.00000 -1.50000 AFIX 0 C38 1 0.577286 -0.104417 0.368189 11.00000 0.18241 0.14095 = 0.30269 -0.01788 0.05291 0.02408 AFIX 137 H38A 2 0.570177 -0.091013 0.342936 11.00000 -1.50000 H38B 2 0.556896 -0.122396 0.366771 11.00000 -1.50000 H38C 2 0.600355 -0.120061 0.374496 11.00000 -1.50000 AFIX 0 C9A 1 0.425124 0.703948 0.314996 -41.00000 0.08133 0.07578 = 0.13483 0.00776 0.00600 0.00027 AFIX 137 H9AA 2 0.429639 0.732282 0.322637 -41.00000 -1.50000 H9AB 2 0.404647 0.693625 0.320946 -41.00000 -1.50000 H9AC 2 0.418087 0.701454 0.286894 -41.00000 -1.50000 AFIX 0 C15 1 0.382037 -0.171375 0.301422 21.00000 0.11734 0.11842 = 0.15201 0.01389 0.07647 -0.00357 AFIX 137 H15A 2 0.392169 -0.155607 0.325613 21.00000 -1.50000 H15B 2 0.385812 -0.200056 0.307783 21.00000 -1.50000 H15C 2 0.355027 -0.165874 0.287079 21.00000 -1.50000 AFIX 0 C16A 1 0.677041 0.092561 0.458020 31.00000 0.03570 0.11504 = 0.12274 -0.00513 0.01631 0.02241 AFIX 137 H16D 2 0.702418 0.089530 0.479022 31.00000 -1.50000 H16E 2 0.678753 0.104533 0.435080 31.00000 -1.50000 H16F 2 0.664970 0.066137 0.451087 31.00000 -1.50000 AFIX 0 C18 1 0.672787 0.166636 0.456517 31.00000 0.06776 0.08800 = 0.16066 0.01297 -0.01384 -0.01021 AFIX 137 H18A 2 0.682844 0.186130 0.477931 31.00000 -1.50000 H18B 2 0.652909 0.179333 0.433691 31.00000 -1.50000 H18C 2 0.693086 0.157506 0.449689 31.00000 -1.50000 AFIX 0 C24 1 0.444120 -0.176192 0.299765 21.00000 0.11340 0.05946 = 0.12867 -0.00485 0.02636 0.02293 AFIX 137 H24A 2 0.459067 -0.176163 0.284430 21.00000 -1.50000 H24B 2 0.441885 -0.203751 0.307708 21.00000 -1.50000 H24C 2 0.456591 -0.159428 0.323063 21.00000 -1.50000 AFIX 0 C41A 1 0.463043 0.687730 0.377237 -41.00000 0.16823 0.11981 = 0.19979 -0.02994 0.07207 0.00740 AFIX 137 H41A 2 0.490041 0.685633 0.394239 -41.00000 -1.50000 H41B 2 0.449363 0.666700 0.384129 -41.00000 -1.50000 H41C 2 0.453793 0.714164 0.380653 -41.00000 -1.50000 AFIX 0 PART 2 C35 1 0.415367 -0.178812 0.308427 -21.00000 0.12489 0.10972 = 0.12640 -0.00734 0.02789 -0.00475 AFIX 3 H35A 2 0.442277 -0.184471 0.317017 -21.00000 -1.50000 H35B 2 0.401487 -0.204161 0.304427 -21.00000 -1.50000 H35C 2 0.411727 -0.162891 0.328437 -21.00000 -1.50000 AFIX 0 C26 1 0.358234 -0.166142 0.254670 -21.00000 0.06662 0.07074 = 0.13367 -0.00095 0.02299 -0.03851 AFIX 137 H26A 2 0.345432 -0.140570 0.253682 -21.00000 -1.50000 H26B 2 0.351690 -0.185467 0.270433 -21.00000 -1.50000 H26C 2 0.350241 -0.176664 0.228106 -21.00000 -1.50000 AFIX 0 C9 1 0.439179 0.699115 0.286869 41.00000 0.09672 0.06919 = 0.09102 0.00745 -0.01081 -0.00381 AFIX 137 H9A 2 0.443250 0.728136 0.286443 41.00000 -1.50000 H9B 2 0.412118 0.693338 0.273764 41.00000 -1.50000 H9C 2 0.452250 0.685188 0.273255 41.00000 -1.50000 AFIX 0 C2 1 0.657407 0.081955 0.497821 -31.00000 0.06943 0.19062 = 0.08633 0.01064 -0.01568 0.00742 AFIX 137 H2A 2 0.684131 0.078450 0.515322 -31.00000 -1.50000 H2B 2 0.648553 0.058690 0.480375 -31.00000 -1.50000 H2C 2 0.642731 0.084284 0.513341 -31.00000 -1.50000 AFIX 0 C18A 1 0.676705 0.132093 0.458547 -31.00000 0.03920 0.16307 = 0.09050 0.05071 -0.00770 -0.03916 AFIX 137 H18D 2 0.663212 0.144348 0.432728 -31.00000 -1.50000 H18E 2 0.690392 0.108298 0.456226 -31.00000 -1.50000 H18F 2 0.694618 0.151526 0.476233 -31.00000 -1.50000 AFIX 0 C41 1 0.429524 0.695235 0.352579 41.00000 0.18913 0.14630 = 0.17918 -0.00197 0.05011 0.02377 AFIX 137 H41D 2 0.442107 0.692720 0.381097 41.00000 -1.50000 H41E 2 0.407225 0.677850 0.342374 41.00000 -1.50000 H41F 2 0.421825 0.723210 0.345545 41.00000 -1.50000 AFIX 0 PART 0 O05X 4 0.293065 0.563035 0.280343 11.00000 0.12053 0.23768 = 0.30728 0.08297 0.08903 0.05846 O06B 4 0.244631 0.552752 0.225419 11.00000 0.22953 0.20965 = 0.18679 -0.03040 0.08595 -0.05154 C05Y 1 0.259433 0.567418 0.258851 11.00000 0.13481 0.11511 = 0.16704 0.01642 0.05584 0.00825 C06C 1 0.234671 0.591277 0.272097 11.00000 0.14763 0.15421 = 0.18991 0.06619 0.09246 0.07300 AFIX 137 H06J 2 0.214474 0.574060 0.272438 11.00000 -1.50000 H06K 2 0.223637 0.613771 0.254106 11.00000 -1.50000 H06L 2 0.249628 0.601678 0.298451 11.00000 -1.50000 AFIX 0 C39 1 0.520333 0.143393 0.582296 11.00000 0.24800 0.25919 = 0.12667 0.05043 0.05913 -0.02114 AFIX 3 H39A 2 0.526193 0.171093 0.591696 11.00000 -1.50000 H39B 2 0.533243 0.124743 0.603966 11.00000 -1.50000 H39C 2 0.493043 0.139033 0.571836 11.00000 -1.50000 AFIX 0 C14 1 0.528545 0.093513 0.548320 11.00000 0.28899 0.25497 = 0.17067 0.05483 0.06090 0.08266 AFIX 137 H14A 2 0.501290 0.088703 0.537029 11.00000 -1.50000 H14B 2 0.540420 0.080458 0.573942 11.00000 -1.50000 H14C 2 0.539064 0.082405 0.530971 11.00000 -1.50000 AFIX 0 C44 1 0.574121 0.155291 0.569551 11.00000 0.22080 0.32969 = 0.20246 0.07332 0.05281 -0.04779 AFIX 3 H44A 2 0.585791 0.158771 0.551301 11.00000 -1.50000 H44B 2 0.591061 0.139811 0.592261 11.00000 -1.50000 H44C 2 0.569461 0.181691 0.578141 11.00000 -1.50000 AFIX 0 HKLF 4 REM ZN0714_4_0m_a.res in C2/c REM R1 = 0.0962 for 16414 Fo > 4sig(Fo) and 0.1607 for all 31825 data REM 2396 parameters refined using 405 restraints END WGHT 0.1948 0.0000 REM Highest difference peak 1.103, deepest hole -0.737, 1-sigma level 0.084 Q1 1 0.5687 0.1025 0.5499 11.00000 0.05 1.10 Q2 1 0.3118 0.3603 0.0406 11.00000 0.05 0.77 Q3 1 0.4254 0.3724 0.2554 11.00000 0.05 0.77 Q4 1 0.5687 -0.1114 0.4143 11.00000 0.05 0.71 Q5 1 0.3566 0.4592 0.2735 11.00000 0.05 0.68 Q6 1 0.2938 0.4507 0.0413 11.00000 0.05 0.67 Q7 1 0.3347 0.4792 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2 2 12.3985 -0.0228 32 2 3 4.3542 0.2062 32 2 4 4.7270 -0.2570 32 2 5 -0.9213 0.0658 32 2 6 -3.8133 -0.5807 32 2 7 4.2029 0.2073 32 2 8 -1.0235 0.3128 32 2 9 8.3884 0.8436 32 2 10 5.4114 -0.3175 32 2 11 9.3035 0.6758 32 2 12 16.3480 0.8556 32 4 0 -4.3066 0.7065 32 4 1 21.5402 -0.1241 32 4 2 5.3445 -0.3521 32 4 3 -3.4386 0.2417 32 4 4 6.6493 -0.0390 32 4 5 -9.0122 -0.5089 32 4 6 4.3911 -0.0015 32 4 7 3.5496 0.1529 32 4 8 -8.8703 0.7281 32 4 9 10.3220 -0.6575 32 4 10 3.5366 0.0789 32 4 11 3.6096 -1.5575 32 4 12 0.4363 0.6891 32 6 0 6.9487 0.4553 32 6 1 -10.4908 -0.2346 32 6 2 2.2919 0.2153 32 6 3 -12.2850 0.3077 32 6 4 -0.1527 -0.0521 32 6 5 5.9790 0.1140 32 6 6 -6.1400 0.4730 32 6 7 9.5242 0.1384 32 6 8 7.8622 -0.0408 32 6 9 4.2685 -0.9214 32 6 10 11.9315 0.2182 32 6 11 2.9148 -1.5996 32 8 0 11.7121 -0.1373 32 8 1 9.7507 0.2924 32 8 2 -1.6932 0.1194 32 8 3 5.9366 0.2065 32 8 4 4.7179 0.0893 32 8 5 -3.0269 -0.0076 32 8 6 14.1166 0.0084 32 8 7 9.3070 0.4273 32 8 8 -8.3957 -0.9076 32 8 9 17.4136 -0.1998 32 8 10 -10.4395 -0.7752 32 8 11 -2.0674 -0.8384 32 10 0 1.4525 -0.1379 32 10 1 -9.1598 -0.3183 32 10 2 11.4275 0.2347 32 10 3 -11.7626 0.0287 32 10 4 15.3531 -0.3989 32 10 5 6.6550 0.0215 32 10 6 -0.2785 0.1733 32 10 7 -3.3594 -0.6242 32 10 8 8.4730 0.1289 32 10 9 -1.6932 -0.6002 32 10 10 2.7642 -0.9853 32 12 0 -1.5621 -0.1255 32 12 1 1.4060 -0.1346 32 12 2 7.1159 0.0812 32 12 3 7.7258 0.4433 32 12 4 -7.4127 -0.0708 32 12 5 -6.7268 0.0637 32 12 6 9.1575 -0.0940 32 12 7 -1.3954 -0.0946 32 12 8 -6.6550 -0.0923 32 12 9 -2.3026 0.1552 32 14 0 -4.2593 -0.3014 32 14 1 -2.3253 0.3029 32 14 2 -8.1229 0.1060 32 14 3 -3.2692 -0.0065 32 14 4 -10.1517 -0.6458 32 14 5 2.8129 0.2552 32 14 6 6.6928 -0.9135 32 14 7 8.2398 0.1106 32 14 8 11.8442 0.4444 32 16 0 -2.8054 0.1483 32 16 1 3.5599 -0.0761 32 16 2 -2.0309 -0.2016 32 16 3 5.1133 0.2242 32 16 4 0.0579 -0.0442 32 16 5 3.5284 -0.5192 32 16 6 -0.5905 -0.6572 32 18 0 -11.7850 0.2413 32 18 1 -1.8782 -0.0484 32 18 2 -6.6819 0.4122 32 18 3 -10.1454 0.0827 32 18 4 0.3284 -0.9691 32 20 0 0.6952 0.4554 32 20 1 -9.7331 0.4445 32 20 2 -8.4545 0.3030 33 1 0 -11.6737 0.1011 33 1 1 6.3915 2.3028 33 1 2 0.9992 0.8795 33 1 3 3.9105 -0.1484 33 1 4 4.0510 0.1755 33 1 5 -7.4403 -0.2276 33 1 6 -1.6183 -0.2755 33 1 7 1.8539 1.4204 33 1 8 -8.5130 -0.7275 33 1 9 2.5307 0.7525 33 1 10 -0.8651 0.2822 33 1 11 6.1214 -1.2423 33 3 0 -15.8430 0.3594 33 3 1 11.8425 0.4288 33 3 2 -3.3027 -0.0046 33 3 3 10.4713 -0.2724 33 3 4 2.5447 0.6950 33 3 5 -13.1884 -0.6205 33 3 6 11.7901 -0.1243 33 3 7 2.3838 0.5058 33 3 8 -8.4820 0.4929 33 3 9 4.0468 0.5234 33 3 10 -3.0540 -1.2233 33 3 11 8.2438 -0.8884 33 5 0 10.0112 0.8572 33 5 1 15.8529 0.1527 33 5 2 -1.4421 -0.5554 33 5 3 -4.2907 -0.6050 33 5 4 -6.0339 0.1597 33 5 5 -8.3087 -0.4764 33 5 6 1.3187 0.2324 33 5 7 -6.8695 0.1512 33 5 8 6.2164 0.1200 33 5 9 -1.8589 -0.4683 33 5 10 -0.9931 -1.5903 33 7 0 -4.5469 -0.3184 33 7 1 -0.1123 -0.0980 33 7 2 -16.7629 -0.4980 33 7 3 0.7789 -0.1562 33 7 4 -4.7300 -0.2508 33 7 5 -10.6499 0.1359 33 7 6 -4.9678 -0.0506 33 7 7 -0.7152 0.2155 33 7 8 -8.8959 -0.4197 33 7 9 -2.4056 -0.4440 33 7 10 -0.4637 0.1242 33 9 0 2.3010 -0.0518 33 9 1 -8.5594 -0.1608 33 9 2 2.0552 -0.3679 33 9 3 -3.4206 -0.5266 33 9 4 -2.9153 0.2142 33 9 5 -11.2493 -0.0482 33 9 6 1.1030 0.5461 33 9 7 -11.6119 -0.6691 33 9 8 3.8921 -0.7066 33 9 9 -8.7824 0.9263 33 11 0 10.0511 -0.0029 33 11 1 -7.5068 0.0594 33 11 2 -4.2970 0.1091 33 11 3 1.2781 -0.3353 33 11 4 -1.1292 0.1403 33 11 5 -2.5299 0.5100 33 11 6 -11.4182 -0.9112 33 11 7 3.2187 -0.3793 33 11 8 11.0847 -0.3622 33 13 0 7.1313 -0.0010 33 13 1 12.7155 -0.0243 33 13 2 -1.2519 0.2735 33 13 3 -2.2157 0.0435 33 13 4 -1.2560 -0.4688 33 13 5 1.4186 -0.2508 33 13 6 -0.2228 -0.4072 33 13 7 0.4948 -0.3660 33 15 0 2.0621 -0.3973 33 15 1 2.2166 -0.2309 33 15 2 1.6148 -0.0848 33 15 3 7.4881 -1.2858 33 15 4 2.8875 -0.2285 33 15 5 19.6950 0.3847 33 17 0 -0.9251 -0.2596 33 17 1 9.5739 -0.4372 33 17 2 2.0822 -0.8063 33 17 3 0.3554 -0.3552 33 19 0 4.2223 -0.5455 33 19 1 5.9925 -0.6547 34 0 0 6.9638 -3.7875 34 0 2 11.6832 3.4658 34 0 4 -1.8641 -1.1358 34 0 6 -17.4738 -0.6330 34 0 8 -8.8978 1.8673 34 2 0 4.7278 0.7453 34 2 1 5.6547 0.4772 34 2 2 1.4936 -0.2159 34 2 3 -6.2893 -1.1573 34 2 4 3.0581 -0.3807 34 2 5 -8.2806 0.4269 34 2 6 2.5294 -0.0550 34 2 7 7.8876 0.1776 34 2 8 6.0138 -0.7348 34 2 9 1.8995 1.3787 34 4 0 13.2920 0.0160 34 4 1 -9.2368 0.3188 34 4 2 13.9074 -0.1025 34 4 3 3.1457 -0.2990 34 4 4 -2.2827 -0.2784 34 4 5 4.0106 0.0415 34 4 6 5.5936 0.5470 34 4 7 -4.0075 0.5098 34 4 8 3.0153 -0.0968 34 4 9 8.2758 1.6143 34 6 0 2.8108 0.1874 34 6 1 11.2988 -0.7191 34 6 2 -3.9142 -0.1128 34 6 3 3.7954 0.3630 34 6 4 8.9778 0.4180 34 6 5 3.6858 -0.4663 34 6 6 3.4800 0.9608 34 6 7 8.1946 -0.5039 34 6 8 -4.9241 0.2607 34 8 0 0.9571 0.0121 34 8 1 -13.0890 -0.2480 34 8 2 11.6169 0.0957 34 8 3 -6.1805 0.3015 34 8 4 7.1688 0.2751 34 8 5 -2.7653 -0.0292 34 8 6 -7.6184 0.1779 34 8 7 -4.0860 -0.0272 34 8 8 0.7987 -0.1520 34 10 0 18.1811 -0.1891 34 10 1 9.8651 -0.1189 34 10 2 -1.2641 0.0379 34 10 3 -3.1115 0.5166 34 10 4 -2.7963 0.6540 34 10 5 -3.4768 0.0525 34 10 6 -3.1995 -0.2319 34 10 7 -9.3710 -0.7302 34 12 0 -11.8563 0.1592 34 12 1 -8.7108 0.4776 34 12 2 11.1529 0.1985 34 12 3 -11.1334 0.4323 34 12 4 4.9985 0.6787 34 12 5 -7.6405 -0.6754 34 12 6 -4.6613 -0.2618 34 14 0 4.4442 0.3381 34 14 1 -10.2881 -0.2716 34 14 2 2.2676 -0.1412 34 14 3 3.6644 -0.0456 34 14 4 -4.3857 -0.0685 34 16 0 -4.6275 -0.2500 34 16 1 1.8176 0.3407 34 16 2 0.8711 0.5380 34 16 3 6.9499 -0.1730 34 18 0 6.9052 0.2963 35 1 0 3.9909 0.6072 35 1 1 0.9262 0.7950 35 1 2 14.9102 0.3575 35 1 3 -4.4770 -2.7346 35 1 4 1.7615 0.1735 35 1 5 -5.4950 0.3180 35 1 6 -11.2808 -1.4622 35 1 7 -2.7142 0.7813 35 1 8 4.9455 1.6502 35 3 0 11.7026 -0.0214 35 3 1 3.9573 0.4882 35 3 2 3.2551 -0.6117 35 3 3 -2.8895 -1.3773 35 3 4 3.0146 0.4980 35 3 5 -0.0248 0.0459 35 3 6 -2.8208 -0.8774 35 3 7 1.6313 -0.0465 35 5 0 -7.4729 0.2950 35 5 1 2.0889 0.0393 35 5 2 6.0613 -0.7552 35 5 3 -0.8221 -0.8058 35 5 4 -1.8093 1.1328 35 5 5 12.0443 0.2500 35 5 6 -9.0321 0.3607 35 5 7 7.7356 0.6867 35 7 0 4.1963 -0.3434 35 7 1 3.4928 -0.1746 35 7 2 5.3856 0.0814 35 7 3 1.9989 0.4209 35 7 4 5.7406 -0.0252 35 7 5 -2.3931 0.2163 35 7 6 4.8340 0.1737 35 7 7 -11.3187 -1.7385 35 9 0 -16.2033 -0.4144 35 9 1 7.4716 -0.2382 35 9 2 2.1573 0.0791 35 9 3 -4.1243 0.1297 35 9 4 -1.5773 0.1537 35 9 5 -1.2002 -0.0829 35 9 6 -1.5396 -0.1845 35 11 0 11.2051 -0.3400 35 11 1 -6.4025 0.3571 35 11 2 -4.4777 0.2554 35 11 3 6.6071 0.4244 35 11 4 2.8494 -0.3472 35 11 5 -3.5298 -0.9740 35 13 0 -1.7720 0.3331 35 13 1 -3.9837 0.5984 35 13 2 -2.6068 -0.3804 35 13 3 9.9862 0.0537 35 15 0 -10.8936 0.1688 35 15 1 8.5888 -0.2720 35 15 2 0.4100 -0.7044 36 0 0 -1.3785 0.2406 36 0 2 1.2536 2.4696 36 0 4 1.7183 -3.1470 36 0 6 -1.2374 2.2414 36 2 0 -2.8256 -0.6386 36 2 1 4.5705 -0.3802 36 2 2 7.0202 0.5317 36 2 3 -0.1247 -0.9187 36 2 4 5.5319 -0.7154 36 2 5 0.5496 0.1036 36 2 6 -3.6903 0.3156 36 4 0 -5.5891 0.1692 36 4 1 2.0946 0.0130 36 4 2 -7.0739 -0.7048 36 4 3 2.0872 -0.4629 36 4 4 -5.6768 -0.2648 36 4 5 3.8751 -0.1860 36 4 6 -3.1195 -1.6528 36 6 0 -2.5455 0.5946 36 6 1 -5.8074 0.0271 36 6 2 6.8258 -1.5233 36 6 3 -14.6410 0.4474 36 6 4 7.8218 0.9053 36 6 5 -8.2836 -1.0283 36 8 0 5.1078 -0.1601 36 8 1 -4.2678 0.2704 36 8 2 -3.1173 -0.1172 36 8 3 4.0353 -0.2494 36 8 4 -8.6698 -0.2981 36 10 0 -13.1885 0.2490 36 10 1 3.8596 0.0901 36 10 2 -8.5789 0.2963 36 10 3 -6.4633 0.0939 36 12 0 7.5013 0.4612 36 12 1 -4.3673 -0.2012 36 12 2 -3.7948 0.1904 36 14 0 -1.2876 -0.7979 37 1 0 5.7105 0.3525 37 1 1 1.9964 -0.0412 37 1 2 4.7980 0.3588 37 1 3 -0.7333 1.2271 37 1 4 6.3455 -1.2005 37 3 0 4.1330 -0.9303 37 3 1 4.1262 1.1623 37 3 2 8.1915 -0.1894 37 3 3 5.9996 0.3270 37 3 4 -3.3251 -0.3113 37 5 0 6.6712 -1.3773 37 5 1 3.1124 0.9360 37 5 2 3.6175 0.1015 37 5 3 1.9115 -0.6944 37 5 4 3.2637 0.9248 37 7 0 8.6125 -0.6328 37 7 1 -4.3916 -0.1581 37 7 2 -5.3568 0.1092 37 7 3 -1.7020 1.2384 37 9 0 6.5428 0.1322 37 9 1 -13.2933 0.2791 37 9 2 6.2606 -0.2539 37 11 0 7.6569 0.5216 37 11 1 2.1511 0.3093 38 0 0 5.5723 1.2862 38 0 2 5.6084 -1.2017 38 2 0 18.0635 1.1901 38 2 1 -0.0864 -1.9526 38 2 2 -1.0379 0.4689 38 4 0 -3.9848 1.4296 38 4 1 11.3571 -1.9404 38 4 2 5.1364 1.3056 38 6 0 13.1118 -0.0692 38 6 1 0.9842 -0.6517 38 8 0 -0.8222 0.4067 39 1 0 2.8333 0.2489 39 3 0 -0.6871 -0.0129 0 0 0 0.0 0.0 ; _shelx_fab_checksum 92286 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-1 _audit_block_doi 10.5517/ccdc.csd.cc2bznww _database_code_depnum_ccdc_archive 'CCDC 2174429' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2022-05-23 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; _audit_creation_date 2022-05-01 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _shelxl_version_number 2013-2 _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C392 H480 O72 Ti16, 2(C2 H3 N)' _chemical_formula_sum 'C396 H486 N2 O72 Ti16' _chemical_formula_weight 7192.24 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 39.1900(19) _cell_length_b 32.5046(16) _cell_length_c 38.1646(18) _cell_angle_alpha 90 _cell_angle_beta 115.461(2) _cell_angle_gamma 90 _cell_volume 43894(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9787 _cell_measurement_temperature 150.0 _cell_measurement_theta_max 52.852 _cell_measurement_theta_min 3.106 _shelx_estimated_absorpt_T_max 0.597 _shelx_estimated_absorpt_T_min 0.447 _exptl_absorpt_coefficient_mu 1.921 _exptl_absorpt_correction_T_max 0.7505 _exptl_absorpt_correction_T_min 0.5862 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1116 before and 0.0708 after correction. The Ratio of minimum to maximum transmission is 0.7811. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.088 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 15216 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0589 _diffrn_reflns_av_unetI/netI 0.0387 _diffrn_reflns_Laue_measured_fraction_full 0.976 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 46 _diffrn_reflns_limit_h_min -46 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_limit_l_min -45 _diffrn_reflns_number 285986 _diffrn_reflns_point_group_measured_fraction_full 0.976 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 53.086 _diffrn_reflns_theta_min 2.339 _diffrn_ambient_temperature 150.0 _diffrn_detector 'Image Plate' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'Rigaku IP' _diffrn_measured_fraction_theta_full 0.976 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku R-AXIS SPIDER IP' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 2.86 _diffrn_source_power 0.1997996 _diffrn_source_target Mo _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 69.86 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 29181 _reflns_number_total 38766 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_collection ? _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2013/2 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 1.982 _refine_diff_density_min -1.242 _refine_diff_density_rms 0.085 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.108 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2343 _refine_ls_number_reflns 38766 _refine_ls_number_restraints 326 _refine_ls_R_factor_all 0.1168 _refine_ls_R_factor_gt 0.0999 _refine_ls_restrained_S_all 1.136 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1855P)^2^+95.7495P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2974 _refine_ls_wR_factor_ref 0.3146 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C102-C105 2.2 with sigma of 0.01 C101-C97 2.5 with sigma of 0.01 C04E-C108 \\sim C04E-C89 with sigma of 0.02 C04E-C92 \\sim C04E-C90 with sigma of 0.02 C04E-C103 \\sim C04E-C93 with sigma of 0.02 C94-C102 \\sim C94-C91 with sigma of 0.02 C94-C105 \\sim C94-C96 with sigma of 0.02 C94-C104 \\sim C94-C98 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C102 \\sim C91: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C97 \\sim C101 \\sim C106 \\sim C107: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C86 \\sim C85 \\sim C87 \\sim C88: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C43 \\sim C44 \\sim C45 \\sim O7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C101) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 4. Others Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)= Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=1-FVAR(1) Sof(C108)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C92)=Sof(H92A)=Sof(H92B)= Sof(H92C)=Sof(C103)=Sof(H10M)=Sof(H10N)=Sof(H10O)=FVAR(1) Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=1-FVAR(2) Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(2) Sof(C10A)=Sof(H10R)=Sof(H10S)=Sof(H10T)=1-FVAR(3) Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(3) Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)= Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=1-FVAR(4) Sof(C104)=Sof(H10U)=Sof(H10V)=Sof(H10W)=Sof(C102)=Sof(H10X)=Sof(H10Y)=Sof(HJ)= Sof(C105)=Sof(H10Z)=Sof(HK)=Sof(HL)=FVAR(4) Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(5) Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(5) 5.a Riding coordinates: C101(H10G,H10H,H10I) 5.b Ternary CH refined with riding coordinates: C043(H043), C04W(H04W) 5.c Secondary CH2 refined with riding coordinates: C018(H01A,H01B), C01F(H01C,H01D), C021(H02A,H02B), C024(H02C,H02D), C39(H39A, H39B), C029(H02E,H02F), C02A(H02G,H02H), C71(H71A,H71B), C02W(H02J,H02K), C030(H03A,H03B), C03D(H03D,H03E), C79(H79A,H79B), C03I(H03G,H03H), C18(H18A, H18B), C11(H11A,H11B), C100(H10P,H10Q) 5.d Aromatic/amide H refined with riding coordinates: C51(H51), C01S(H01S), C47(H47), C02B(H02I), C6(H6), C02O(H02O), C02P(H02P), C02R(H02R), C02S(H02S), C34(H34), C67(H67), C032(H032), C10(H10), C039(H039), C03A(H03C), C03F(H03F), C33(H33), C68(H68), C03N(H03N), C03P(H03P), C75(H75), C03U(H03U), C03X(H03X), C040(H040), C23(H23), C82(H82), C80(H80), C047(H047), C15(H15), C20(H20), C73(H73), C13(H13) 5.e Idealised Me refined as rotating group: C83(H83A,H83B,H83C), C04G(H04A,H04B,H04C), C04I(H04D,H04E,H04F), C04M(H04G, H04H,H04I), C04O(H04J,H04K,H04L), C04P(H04M,H04N,H04O), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C04T(H04P,H04Q,H04R), C04V(H04S,H04T,H04U), C4(H4A,H4B,H4C), C04Y(H04V,H04X,H04Y), C053(H05A,H05B,H05C), C054(H05D,H05E,H05F), C055(H2,H, HA), C55(H55A,H55B,H55C), C059(H05G,H05H,H05I), C05A(H05J,H05K,H05L), C05C(H05M,H05N,H05O), C52(H52A,H52B,H52C), C05E(H05P,H05Q,H05R), C05G(H05S, H05T,H05U), C30(H30A,H30B,H30C), C54(H54A,H54B,H54C), C05L(H05V,H05W,H05X), C32(H32A,H32B,H32C), C05S(H05Y,HB,HC), C05T(H05Z,HD,HE), C05U(H05,HF,HG), C05W(H1,HH,HI), C58(H58A,H58B,H58C), C41(H41A,H41B,H41C), C85(H85A,H85B,H85C), C97(H97A,H97B,H97C), C61(H61A,H61B,H61C), C57(H57A,H57B,H57C), C43(H43A,H43B, H43C), C28(H28A,H28B,H28C), C95(H95A,H95B,H95C), C107(H10A,H10B,H10C), C99(H99A,H99B,H99C), C59(H59A,H59B,H59C), C86(H86A,H86B,H86C), C88(H88A,H88B, H88C), C109(H10D,H10E,H10F), C31(H31A,H31B,H31C), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C40(H40A,H40B,H40C), C25(H25A,H25B,H25C), C26(H26A,H26B, H26C), C108(H10J,H10K,H10L), C92(H92A,H92B,H92C), C103(H10M,H10N,H10O), C93(H93A,H93B,H93C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C63(H63A,H63B, H63C), C45(H45A,H45B,H45C), C10A(H10R,H10S,H10T), C104(H10U,H10V,H10W), C102(H10X,H10Y,HJ), C105(H10Z,HK,HL), C96(H96A,H96B,H96C), C91(H91A,H91B,H91C), C98(H98A,H98B,H98C), C31A(H31D,H31E,H31F) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti 0.56500(2) 0.04665(3) 0.73777(2) 0.0486(2) Uani 1 1 d . . . . . Ti4 Ti 0.59608(2) 0.17601(3) 0.63859(2) 0.0517(2) Uani 1 1 d . . . . . Ti5 Ti 0.64033(2) 0.33586(3) 0.68802(2) 0.0530(2) Uani 1 1 d . . . . . Ti2 Ti 0.54505(2) 0.08819(3) 0.65493(2) 0.0531(2) Uani 1 1 d . . . . . Ti3 Ti 0.61704(2) 0.12838(3) 0.71658(2) 0.0567(2) Uani 1 1 d . . . . . Ti8 Ti 0.52719(3) 0.46136(3) 0.69439(2) 0.0595(2) Uani 1 1 d . . . . . Ti6 Ti 0.56566(3) 0.39186(4) 0.64537(3) 0.0710(3) Uani 1 1 d . . . . . Ti7 Ti 0.60507(4) 0.41532(4) 0.73153(3) 0.0900(4) Uani 1 1 d . . . . . O009 O 0.52585(8) 0.08720(9) 0.74402(8) 0.0482(7) Uani 1 1 d . . . . . O00A O 0.57905(8) 0.09097(10) 0.71549(8) 0.0504(7) Uani 1 1 d . . . . . O00B O 0.47366(8) 0.00611(9) 0.75542(8) 0.0503(7) Uani 1 1 d . . . . . O00C O 0.53011(8) 0.04017(10) 0.67777(8) 0.0559(8) Uani 1 1 d . . . . . O00D O 0.64345(8) 0.15978(11) 0.69000(8) 0.0556(8) Uani 1 1 d . . . . . O00E O 0.58619(8) 0.22401(10) 0.66952(8) 0.0526(7) Uani 1 1 d . . . . . O00F O 0.63294(8) 0.22250(11) 0.63663(8) 0.0550(7) Uani 1 1 d . . . . . O00G O 0.57714(8) 0.13664(10) 0.66181(8) 0.0525(7) Uani 1 1 d . . . . . O00H O 0.59504(8) 0.05324(10) 0.78961(8) 0.0540(7) Uani 1 1 d . . . . . O00I O 0.60338(8) 0.28929(11) 0.68895(8) 0.0548(7) Uani 1 1 d . . . . . O00J O 0.51262(9) 0.42116(10) 0.72864(9) 0.0563(7) Uani 1 1 d . . . . . O00K O 0.55458(9) 0.19503(11) 0.59702(8) 0.0583(8) Uani 1 1 d . . . . . O00L O 0.65051(8) 0.28781(11) 0.65634(8) 0.0552(7) Uani 1 1 d . . . . . O00M O 0.61004(9) 0.37341(11) 0.69867(9) 0.0606(8) Uani 1 1 d . . . . . O3 O 0.60054(9) 0.35558(12) 0.63268(8) 0.0612(8) Uani 1 1 d . . . . . O00O O 0.67346(8) 0.31728(11) 0.73619(8) 0.0572(8) Uani 1 1 d . . . . . O00P O 0.67588(9) 0.36575(11) 0.68137(9) 0.0592(8) Uani 1 1 d . . . . . O00Q O 0.47823(10) 0.45345(11) 0.65836(10) 0.0669(9) Uani 1 1 d . . . . . O00R O 0.51225(10) 0.50208(10) 0.72862(10) 0.0624(8) Uani 1 1 d . . . . . O00S O 0.52710(10) 0.07101(12) 0.60678(9) 0.0656(9) Uani 1 1 d . . . . . O00T O 0.50243(8) 0.11852(12) 0.64685(9) 0.0621(8) Uani 1 1 d . . . . . O4 O 0.59368(9) 0.05216(12) 0.65976(10) 0.0649(9) Uani 1 1 d . . . . . O00V O 0.58161(10) 0.46664(12) 0.74002(9) 0.0673(9) Uani 1 1 d . . . . . O00W O 0.59108(8) 0.00271(10) 0.73395(9) 0.0574(8) Uani 1 1 d . . . . . O2 O 0.64292(9) 0.07982(12) 0.70880(10) 0.0674(9) Uani 1 1 d . . . . . O00Y O 0.55491(9) 0.41982(11) 0.68434(9) 0.0610(8) Uani 1 1 d . . . . . O00Z O 0.61141(9) 0.14531(11) 0.60936(9) 0.0597(8) Uani 1 1 d . . . . . O010 O 0.65212(11) 0.13716(12) 0.76536(10) 0.0727(10) Uani 1 1 d . . . . . O011 O 0.53457(12) 0.50508(12) 0.67040(10) 0.0754(10) Uani 1 1 d . . . . . C012 C 0.5000 0.02306(19) 0.7500 0.0484(14) Uani 1 2 d S T P . . O7 O 0.59134(12) 0.17609(13) 0.73082(11) 0.0751(10) Uani 1 1 d . U . . . C014 C 0.5000 0.07009(19) 0.7500 0.0481(14) Uani 1 2 d S T P . . O015 O 0.52718(11) 0.35492(14) 0.63136(12) 0.0837(11) Uani 1 1 d . . . . . O016 O 0.60538(13) 0.44304(16) 0.65281(13) 0.0930(13) Uani 1 1 d . . . . . C017 C 0.5000 0.4856(2) 0.7500 0.0562(16) Uani 1 2 d S T P . . C018 C 0.68142(12) 0.21447(16) 0.75399(12) 0.0561(11) Uani 1 1 d . . . . . H01A H 0.6539 0.2140 0.7374 0.067 Uiso 1 1 calc R U . . . H01B H 0.6896 0.2436 0.7575 0.067 Uiso 1 1 calc R U . . . C019 C 0.60498(11) 0.25618(15) 0.67259(11) 0.0499(10) Uani 1 1 d . . . . . C01A C 0.63222(12) 0.25535(16) 0.65348(11) 0.0515(11) Uani 1 1 d . . . . . O01B O 0.54108(14) 0.41894(15) 0.59988(13) 0.0950(13) Uani 1 1 d . . . . . C01C C 0.68211(12) 0.16584(16) 0.70226(13) 0.0558(11) Uani 1 1 d . . . . . C01D C 0.5000 0.4386(2) 0.7500 0.0530(15) Uani 1 2 d S T P . . C50 C 0.68860(13) 0.19686(16) 0.79351(13) 0.0564(11) Uani 1 1 d . . . . . C01F C 0.45215(13) 0.38733(15) 0.60746(15) 0.0614(12) Uani 1 1 d . . . . . H01C H 0.4728 0.3868 0.6341 0.074 Uiso 1 1 calc R U . . . H01D H 0.4289 0.3781 0.6093 0.074 Uiso 1 1 calc R U . . . C49 C 0.67002(14) 0.16122(16) 0.79644(13) 0.0605(12) Uani 1 1 d . . . . . C01H C 0.70979(12) 0.34304(18) 0.79896(12) 0.0604(12) Uani 1 1 d . . . . . C51 C 0.71243(13) 0.21650(16) 0.82740(13) 0.0601(12) Uani 1 1 d . . . . . H51 H 0.7262 0.2400 0.8259 0.072 Uiso 1 1 calc R U . . . C01J C 0.70111(13) 0.19234(16) 0.73265(13) 0.0563(11) Uani 1 1 d . . . . . C7 C 0.44611(13) 0.43277(16) 0.59361(14) 0.0608(12) Uani 1 1 d . . . . . C84 C 0.50410(13) 0.00913(18) 0.65812(13) 0.0630(13) Uani 1 1 d . . . . . C01M C 0.46537(12) 0.01805(18) 0.64660(13) 0.0628(13) Uani 1 1 d . . . . . C8 C 0.45877(14) 0.46344(15) 0.62014(14) 0.0619(12) Uani 1 1 d . . . . . C01O C 0.69966(13) 0.36088(17) 0.66404(13) 0.0589(12) Uani 1 1 d . . . . . C01P C 0.49627(13) 0.16617(18) 0.55405(13) 0.0641(13) Uani 1 1 d . . . . . C01Q C 0.70766(12) 0.33139(17) 0.76309(12) 0.0564(11) Uani 1 1 d . . . . . C01R C 0.73218(15) 0.33745(18) 0.68288(14) 0.0639(13) Uani 1 1 d . . . . . C01S C 0.75587(15) 0.33237(19) 0.66443(15) 0.0681(14) Uani 1 1 d . . . . . H01S H 0.7783 0.3167 0.6769 0.082 Uiso 1 1 calc R U . . . C01T C 0.59706(14) 0.34891(17) 0.59556(12) 0.0602(12) Uani 1 1 d . . . . . C38 C 0.66852(13) 0.36500(18) 0.83384(14) 0.0621(12) Uani 1 1 d . . . . . C76 C 0.65557(14) 0.07346(17) 0.83533(14) 0.0658(13) Uani 1 1 d . . . . . C66 C 0.60365(13) -0.05811(16) 0.77098(17) 0.0671(13) Uani 1 1 d . . . . . C77 C 0.63003(13) 0.04180(16) 0.81513(14) 0.0613(12) Uani 1 1 d . . . . . C22 C 0.60370(14) 0.48970(18) 0.80508(15) 0.0696(14) Uani 1 1 d . . . . . C01Z C 0.53296(14) 0.17825(18) 0.56145(13) 0.0619(12) Uani 1 1 d . . . . . C020 C 0.50670(14) 0.31215(16) 0.57428(13) 0.0605(12) Uani 1 1 d . . . . . C021 C 0.48075(14) 0.17594(18) 0.58298(14) 0.0652(13) Uani 1 1 d . . . . . H02A H 0.5023 0.1794 0.6088 0.078 Uiso 1 1 calc R U . . . H02B H 0.4675 0.2027 0.5758 0.078 Uiso 1 1 calc R U . . . C48 C 0.66980(14) 0.14993(16) 0.83137(13) 0.0598(12) Uani 1 1 d . . . . . C023 C 0.57006(14) 0.32005(17) 0.57214(13) 0.0619(12) Uani 1 1 d . . . . . C024 C 0.54593(14) 0.29591(16) 0.58704(13) 0.0603(12) Uani 1 1 d . . . . . H02C H 0.5444 0.2670 0.5782 0.072 Uiso 1 1 calc R U . . . H02D H 0.5586 0.2958 0.6158 0.072 Uiso 1 1 calc R U . . . C47 C 0.69364(15) 0.17081(17) 0.86447(14) 0.0649(13) Uani 1 1 d . . . . . H47 H 0.6941 0.1630 0.8886 0.078 Uiso 1 1 calc R U . . . C026 C 0.62025(15) 0.36966(17) 0.58208(14) 0.0640(12) Uani 1 1 d . . . . . C69 C 0.57578(14) -0.06086(17) 0.70016(16) 0.0653(13) Uani 1 1 d . . . . . C39 C 0.67683(14) 0.33414(18) 0.80902(13) 0.0626(12) Uani 1 1 d . . . . . H39A H 0.6538 0.3311 0.7844 0.075 Uiso 1 1 calc R U . . . H39B H 0.6816 0.3072 0.8224 0.075 Uiso 1 1 calc R U . . . C029 C 0.73957(15) 0.31127(19) 0.71927(13) 0.0661(13) Uani 1 1 d . . . . . H02E H 0.7205 0.2890 0.7113 0.079 Uiso 1 1 calc R U . . . H02F H 0.7645 0.2980 0.7274 0.079 Uiso 1 1 calc R U . . . C02A C 0.45201(13) 0.05899(19) 0.65451(14) 0.0689(14) Uani 1 1 d . . . . . H02G H 0.4304 0.0543 0.6610 0.083 Uiso 1 1 calc R U . . . H02H H 0.4726 0.0717 0.6774 0.083 Uiso 1 1 calc R U . . . C02B C 0.74420(14) 0.3590(2) 0.82619(14) 0.0725(15) Uani 1 1 d . . . . . H02I H 0.7458 0.3682 0.8505 0.087 Uiso 1 1 calc R U . . . C46 C 0.71685(15) 0.20264(17) 0.86387(14) 0.0674(13) Uani 1 1 d . . . . . C36 C 0.62765(13) 0.42035(18) 0.83719(15) 0.0633(12) Uani 1 1 d . . . . . C02E C 0.70107(13) 0.14569(18) 0.68285(14) 0.0627(12) Uani 1 1 d . . . . . C70 C 0.59091(12) -0.03873(16) 0.73509(15) 0.0603(12) Uani 1 1 d . . . . . C02G C 0.46118(14) 0.35663(17) 0.58422(16) 0.0674(14) Uani 1 1 d . . . . . C21 C 0.59759(15) 0.49785(18) 0.76766(15) 0.0701(14) Uani 1 1 d . . . . . C6 C 0.42562(13) 0.44253(17) 0.55456(15) 0.0649(13) Uani 1 1 d . . . . . H6 H 0.4174 0.4210 0.5359 0.078 Uiso 1 1 calc R U . . . C02J C 0.62704(15) 0.05157(18) 0.68372(15) 0.0660(13) Uani 1 1 d . . . . . O02K O 0.63458(14) 0.44921(18) 0.71750(18) 0.1118(16) Uani 1 1 d . . . . . C02L C 0.73920(13) 0.33184(18) 0.75499(13) 0.0620(12) Uani 1 1 d . . . . . C02M C 0.63406(14) 0.14795(18) 0.59080(14) 0.0632(12) Uani 1 1 d . . . . . C71 C 0.61123(15) -0.03387(18) 0.80780(16) 0.0737(15) Uani 1 1 d . . . . . H71A H 0.5868 -0.0219 0.8044 0.088 Uiso 1 1 calc R U . . . H71B H 0.6184 -0.0541 0.8292 0.088 Uiso 1 1 calc R U . . . C02O C 0.40321(14) 0.0885(2) 0.59299(15) 0.0737(16) Uani 1 1 d . . . . . H02O H 0.3859 0.0691 0.5949 0.088 Uiso 1 1 calc R U . . . C02P C 0.71394(16) 0.37158(18) 0.60999(15) 0.0681(13) Uani 1 1 d . . . . . H02P H 0.7073 0.3830 0.5850 0.082 Uiso 1 1 calc R U . . . C02Q C 0.68973(15) 0.37712(17) 0.62771(14) 0.0642(13) Uani 1 1 d . . . . . C02R C 0.73954(13) 0.19963(18) 0.74507(15) 0.0647(13) Uani 1 1 d . . . . . H02R H 0.7522 0.2179 0.7661 0.078 Uiso 1 1 calc R U . . . C02S C 0.77283(14) 0.3474(2) 0.78335(15) 0.0784(17) Uani 1 1 d . . . . . H02S H 0.7945 0.3484 0.7783 0.094 Uiso 1 1 calc R U . . . C02T C 0.46563(13) 0.11693(19) 0.61812(13) 0.0641(13) Uani 1 1 d . . . . . C78 C 0.51576(14) -0.02824(18) 0.65038(15) 0.0660(13) Uani 1 1 d . . . . . C34 C 0.64417(14) 0.4156(2) 0.87741(14) 0.0723(15) Uani 1 1 d . . . . . H34 H 0.6350 0.4318 0.8923 0.087 Uiso 1 1 calc R U . . . C02W C 0.64234(14) 0.11682(17) 0.83170(14) 0.0633(13) Uani 1 1 d . . . . . H02J H 0.6357 0.1227 0.8535 0.076 Uiso 1 1 calc R U . . . H02K H 0.6188 0.1193 0.8074 0.076 Uiso 1 1 calc R U . . . C67 C 0.60469(16) -0.10126(19) 0.7717(2) 0.0813(17) Uani 1 1 d . . . . . H67 H 0.6143 -0.1151 0.7959 0.098 Uiso 1 1 calc R U . . . C5 C 0.41689(14) 0.48300(18) 0.54217(14) 0.0680(14) Uani 1 1 d . . . . . C02Z C 0.49805(14) 0.34234(18) 0.59538(16) 0.0689(14) Uani 1 1 d . . . . . C030 C 0.65169(16) 0.39852(19) 0.60632(16) 0.0705(14) Uani 1 1 d . . . . . H03A H 0.6448 0.4122 0.6256 0.085 Uiso 1 1 calc R U . . . H03B H 0.6542 0.4201 0.5893 0.085 Uiso 1 1 calc R U . . . C031 C 0.54726(14) 0.1738(2) 0.53390(13) 0.0687(14) Uani 1 1 d . . . . . C032 C 0.69340(16) 0.1348(2) 0.59028(16) 0.0765(16) Uani 1 1 d . . . . . H032 H 0.7185 0.1244 0.6027 0.092 Uiso 1 1 calc R U . . . C10 C 0.43007(16) 0.51384(18) 0.57012(17) 0.0756(16) Uani 1 1 d . . . . . H10 H 0.4246 0.5416 0.5618 0.091 Uiso 1 1 calc R U . . . C9 C 0.45066(17) 0.50623(17) 0.60935(15) 0.0734(15) Uani 1 1 d . . . . . C035 C 0.67041(15) 0.13198(18) 0.60944(14) 0.0661(13) Uani 1 1 d . . . . . C036 C 0.45397(13) 0.14498(18) 0.58690(13) 0.0626(13) Uani 1 1 d . . . . . C037 C 0.62040(15) 0.16820(19) 0.55470(13) 0.0676(14) Uani 1 1 d . . . . . O1 O 0.63164(17) 0.40384(18) 0.77938(17) 0.1154(16) Uani 1 1 d . U . . . C039 C 0.47408(14) 0.1469(2) 0.51849(15) 0.0773(17) Uani 1 1 d . . . . . H039 H 0.4491 0.1384 0.5131 0.093 Uiso 1 1 calc R U . . . C03A C 0.64495(16) 0.1690(2) 0.53664(15) 0.0759(16) Uani 1 1 d . . . . . H03C H 0.6364 0.1817 0.5119 0.091 Uiso 1 1 calc R U . . . C03B C 0.43999(13) 0.0886(2) 0.62104(14) 0.0668(14) Uani 1 1 d . . . . . C03D C 0.68336(15) 0.11449(18) 0.65026(15) 0.0681(13) Uani 1 1 d . . . . . H03D H 0.6613 0.1018 0.6523 0.082 Uiso 1 1 calc R U . . . H03E H 0.7020 0.0924 0.6540 0.082 Uiso 1 1 calc R U . . . C79 C 0.55742(15) -0.03849(18) 0.66183(16) 0.0710(14) Uani 1 1 d . . . . . H79A H 0.5592 -0.0558 0.6413 0.085 Uiso 1 1 calc R U . . . H79B H 0.5714 -0.0127 0.6635 0.085 Uiso 1 1 calc R U . . . C03F C 0.43295(16) 0.3391(2) 0.55065(17) 0.0772(16) Uani 1 1 d . . . . . H03F H 0.4076 0.3483 0.5424 0.093 Uiso 1 1 calc R U . . . O03G O 0.57260(16) 0.3700(2) 0.74829(16) 0.1152(17) Uani 1 1 d . . . . . C03H C 0.74745(17) 0.3498(2) 0.62791(16) 0.0723(15) Uani 1 1 d . . . . . C03I C 0.58478(16) 0.1929(2) 0.53946(15) 0.0733(15) Uani 1 1 d . . . . . H03G H 0.5812 0.2041 0.5140 0.088 Uiso 1 1 calc R U . . . H03H H 0.5893 0.2168 0.5571 0.088 Uiso 1 1 calc R U . . . C33 C 0.68392(14) 0.3621(2) 0.87397(14) 0.0701(14) Uani 1 1 d . . . . . H33 H 0.7023 0.3414 0.8865 0.084 Uiso 1 1 calc R U . . . C68 C 0.57743(17) -0.10320(19) 0.7022(2) 0.0787(16) Uani 1 1 d . . . . . H68 H 0.5684 -0.1185 0.6787 0.094 Uiso 1 1 calc R U . . . C37 C 0.64158(18) 0.3958(2) 0.81625(15) 0.0750(15) Uani 1 1 d . . . . . C72 C 0.64030(15) 0.00062(18) 0.82223(17) 0.0746(15) Uani 1 1 d . . . . . C03N C 0.47690(16) 0.29606(19) 0.54091(15) 0.0760(15) Uani 1 1 d . . . . . H03N H 0.4823 0.2756 0.5262 0.091 Uiso 1 1 calc R U . . . C03O C 0.39037(14) 0.1160(2) 0.56171(15) 0.0760(16) Uani 1 1 d . . . . . C03P C 0.56559(19) 0.3153(2) 0.53407(15) 0.0793(16) Uani 1 1 d . . . . . H03P H 0.5471 0.2964 0.5178 0.095 Uiso 1 1 calc R U . . . C03Q C 0.68076(17) 0.1525(2) 0.55281(16) 0.0782(16) Uani 1 1 d . . . . . C110 C 0.6282(2) 0.4558(2) 0.68478(16) 0.087(2) Uani 1 1 d . . . . . C75 C 0.69180(17) 0.0634(2) 0.8605(2) 0.095(2) Uani 1 1 d . . . . . H75 H 0.7095 0.0848 0.8725 0.114 Uiso 1 1 calc R U . . . C03T C 0.77565(14) 0.3618(2) 0.81916(15) 0.0808(18) Uani 1 1 d . . . . . C03U C 0.41561(14) 0.1442(2) 0.55966(15) 0.0742(16) Uani 1 1 d . . . . . H03U H 0.4070 0.1638 0.5392 0.089 Uiso 1 1 calc R U . . . C35 C 0.67346(15) 0.3883(2) 0.89657(16) 0.0828(18) Uani 1 1 d . . . . . C19 C 0.60736(19) 0.5357(2) 0.75692(17) 0.0833(17) Uani 1 1 d . . . . . C03X C 0.73984(15) 0.1538(2) 0.69664(16) 0.0715(14) Uani 1 1 d . . . . . H03X H 0.7533 0.1402 0.6845 0.086 Uiso 1 1 calc R U . . . C65 C 0.59180(17) -0.12459(19) 0.7372(2) 0.0849(18) Uani 1 1 d . . . . . C03Z C 0.44035(18) 0.3090(2) 0.52897(19) 0.091(2) Uani 1 1 d . . . . . C040 C 0.52358(16) 0.1546(2) 0.49861(14) 0.0828(18) Uani 1 1 d . . . . . H040 H 0.5325 0.1514 0.4792 0.099 Uiso 1 1 calc R U . . . C23 C 0.62046(19) 0.5201(2) 0.83333(17) 0.0880(19) Uani 1 1 d . . . . . H23 H 0.6251 0.5145 0.8594 0.106 Uiso 1 1 calc R U . . . C82 C 0.43944(16) -0.0127(2) 0.62719(17) 0.0836(18) Uani 1 1 d . . . . . H82 H 0.4134 -0.0074 0.6195 0.100 Uiso 1 1 calc R U . . . C043 C 0.52552(19) 0.0407(3) 0.57803(18) 0.093(2) Uani 1 1 d . . . . . H043 H 0.5372 0.0146 0.5918 0.112 Uiso 1 1 calc R U . . . C1 C 0.39294(18) 0.4943(2) 0.49923(16) 0.0861(18) Uani 1 1 d . . . . . C80 C 0.48845(17) -0.0581(2) 0.63103(19) 0.0841(18) Uani 1 1 d . . . . . H80 H 0.4965 -0.0842 0.6263 0.101 Uiso 1 1 calc R U . . . C18 C 0.6005(2) 0.5469(2) 0.71556(19) 0.096(2) Uani 1 1 d . . . . . H18A H 0.6217 0.5643 0.7168 0.115 Uiso 1 1 calc R U . . . H18B H 0.6007 0.5213 0.7016 0.115 Uiso 1 1 calc R U . . . C047 C 0.61379(18) 0.3633(2) 0.54318(15) 0.0775(16) Uani 1 1 d . . . . . H047 H 0.6287 0.3780 0.5333 0.093 Uiso 1 1 calc R U . . . C048 C 0.75984(14) 0.1807(2) 0.72724(17) 0.0739(15) Uani 1 1 d . . . . . C83 C 0.48438(19) 0.0329(2) 0.55291(17) 0.093(2) Uani 1 1 d . . . . . H83A H 0.4713 0.0592 0.5440 0.139 Uiso 1 1 calc R U . . . H83B H 0.4733 0.0181 0.5679 0.139 Uiso 1 1 calc R U . . . H83C H 0.4817 0.0163 0.5304 0.139 Uiso 1 1 calc R U . . . C17 C 0.5308(2) 0.54712(19) 0.67103(16) 0.088(2) Uani 1 1 d . . . . . C11 C 0.4595(2) 0.54041(19) 0.63856(19) 0.092(2) Uani 1 1 d . . . . . H11A H 0.4583 0.5283 0.6618 0.111 Uiso 1 1 calc R U . . . H11B H 0.4384 0.5604 0.6276 0.111 Uiso 1 1 calc R U . . . C16 C 0.5641(2) 0.5694(2) 0.69245(18) 0.097(2) Uani 1 1 d . . . . . C53 C 0.7441(2) 0.2222(2) 0.90202(16) 0.093(2) Uani 1 1 d . . . . . C04E C 0.34882(16) 0.1158(3) 0.53019(17) 0.097(2) Uani 1 1 d D . . . . C04F C 0.48785(16) 0.1401(2) 0.49111(15) 0.0823(18) Uani 1 1 d . . . . . C04G C 0.5724(2) 0.2878(2) 0.46322(17) 0.099(2) Uani 1 1 d . . . . . H04A H 0.5967 0.2744 0.4782 0.148 Uiso 1 1 calc R U . . . H04B H 0.5659 0.2857 0.4355 0.148 Uiso 1 1 calc R U . . . H04C H 0.5528 0.2744 0.4686 0.148 Uiso 1 1 calc R U . . . C81 C 0.45002(19) -0.0512(3) 0.6184(2) 0.101(2) Uani 1 1 d . . . . . C04I C 0.65139(17) 0.0147(2) 0.6848(2) 0.0873(18) Uani 1 1 d . . . . . H04D H 0.6505 -0.0056 0.7034 0.131 Uiso 1 1 calc R U . . . H04E H 0.6775 0.0236 0.6927 0.131 Uiso 1 1 calc R U . . . H04F H 0.6418 0.0022 0.6589 0.131 Uiso 1 1 calc R U . . . C04J C 0.77497(18) 0.3438(2) 0.60933(18) 0.0840(18) Uani 1 1 d . . . . . C04K C 0.46334(18) 0.1162(3) 0.45224(16) 0.090(2) Uani 1 1 d . . . . . C04L C 0.7077(2) 0.1546(3) 0.53293(19) 0.103(2) Uani 1 1 d . . . . . C04M C 0.81905(17) 0.2167(3) 0.7746(2) 0.113(3) Uani 1 1 d . . . . . H04G H 0.8041 0.2421 0.7691 0.169 Uiso 1 1 calc R U . . . H04H H 0.8451 0.2234 0.7796 0.169 Uiso 1 1 calc R U . . . H04I H 0.8189 0.2034 0.7976 0.169 Uiso 1 1 calc R U . . . C04N C 0.5865(2) 0.3365(2) 0.51883(16) 0.0820(17) Uani 1 1 d . . . . . C04O C 0.5483(2) 0.0564(3) 0.5588(2) 0.116(3) Uani 1 1 d . . . . . H04J H 0.5514 0.0347 0.5425 0.174 Uiso 1 1 calc R U . . . H04K H 0.5732 0.0649 0.5784 0.174 Uiso 1 1 calc R U . . . H04L H 0.5355 0.0800 0.5425 0.174 Uiso 1 1 calc R U . . . C04P C 0.82293(19) 0.1471(3) 0.7503(3) 0.128(3) Uani 1 1 d . . . . . H04M H 0.8230 0.1364 0.7743 0.192 Uiso 1 1 calc R U . . . H04N H 0.8490 0.1510 0.7538 0.192 Uiso 1 1 calc R U . . . H04O H 0.8101 0.1275 0.7292 0.192 Uiso 1 1 calc R U . . . C15 C 0.5612(3) 0.6113(2) 0.6925(2) 0.125(3) Uani 1 1 d . . . . . H15 H 0.5836 0.6271 0.7048 0.150 Uiso 1 1 calc R U . . . C2 C 0.35746(19) 0.5181(3) 0.4964(2) 0.104(2) Uani 1 1 d . . . . . H2A H 0.3447 0.5308 0.4707 0.156 Uiso 1 1 calc R U . . . H2B H 0.3652 0.5396 0.5164 0.156 Uiso 1 1 calc R U . . . H2C H 0.3401 0.4990 0.5004 0.156 Uiso 1 1 calc R U . . . C3 C 0.3808(3) 0.4567(2) 0.47394(18) 0.125(3) Uani 1 1 d . . . . . H3A H 0.3656 0.4390 0.4825 0.187 Uiso 1 1 calc R U . . . H3B H 0.4032 0.4416 0.4759 0.187 Uiso 1 1 calc R U . . . H3C H 0.3657 0.4651 0.4469 0.187 Uiso 1 1 calc R U . . . C04T C 0.5257(3) 0.4861(3) 0.5734(3) 0.114(3) Uani 1 1 d . . . . . H04P H 0.5006 0.4845 0.5730 0.172 Uiso 1 1 calc R U . . . H04Q H 0.5247 0.5043 0.5525 0.172 Uiso 1 1 calc R U . . . H04R H 0.5437 0.4972 0.5984 0.172 Uiso 1 1 calc R U . . . C20 C 0.6233(2) 0.5643(2) 0.7861(2) 0.106(2) Uani 1 1 d . . . . . H20 H 0.6298 0.5904 0.7793 0.128 Uiso 1 1 calc R U . . . C04V C 0.4842(2) 0.0771(3) 0.45132(19) 0.101(2) Uani 1 1 d . . . . . H04S H 0.5090 0.0842 0.4525 0.151 Uiso 1 1 calc R U . . . H04T H 0.4695 0.0621 0.4272 0.151 Uiso 1 1 calc R U . . . H04U H 0.4876 0.0598 0.4736 0.151 Uiso 1 1 calc R U . . . C04W C 0.5378(2) 0.4449(3) 0.56782(19) 0.096(2) Uani 1 1 d . . . . . H04W H 0.5632 0.4471 0.5677 0.115 Uiso 1 1 calc R U . . . C4 C 0.4150(2) 0.5235(3) 0.4864(2) 0.107(2) Uani 1 1 d . . . . . H4A H 0.4004 0.5299 0.4588 0.160 Uiso 1 1 calc R U . . . H4B H 0.4390 0.5108 0.4904 0.160 Uiso 1 1 calc R U . . . H4C H 0.4198 0.5489 0.5015 0.160 Uiso 1 1 calc R U . . . C04Y C 0.4612(3) 0.1459(3) 0.41908(19) 0.127(3) Uani 1 1 d . . . . . H04V H 0.4519 0.1729 0.4226 0.190 Uiso 1 1 calc R U . . . H04X H 0.4440 0.1345 0.3939 0.190 Uiso 1 1 calc R U . . . H04Y H 0.4865 0.1490 0.4200 0.190 Uiso 1 1 calc R U . . . C12 C 0.4957(2) 0.56519(19) 0.65294(18) 0.106(3) Uani 1 1 d . . . . . C73 C 0.67694(18) -0.0071(2) 0.8491(2) 0.108(3) Uani 1 1 d . . . . . H73 H 0.6847 -0.0350 0.8544 0.130 Uiso 1 1 calc R U . . . C051 C 0.80225(16) 0.1880(2) 0.7403(2) 0.092(2) Uani 1 1 d . . . . . C052 C 0.81367(17) 0.3784(4) 0.85073(18) 0.120(3) Uani 1 1 d . . . . . C053 C 0.7836(3) 0.3006(3) 0.6081(3) 0.128(3) Uani 1 1 d . . . . . H05A H 0.7936 0.2964 0.5889 0.192 Uiso 1 1 calc R U . . . H05B H 0.7605 0.2843 0.6010 0.192 Uiso 1 1 calc R U . . . H05C H 0.8025 0.2919 0.6337 0.192 Uiso 1 1 calc R U . . . C054 C 0.6018(3) 0.3553(3) 0.4629(2) 0.128(3) Uani 1 1 d . . . . . H05D H 0.6267 0.3423 0.4755 0.192 Uiso 1 1 calc R U . . . H05E H 0.6037 0.3842 0.4707 0.192 Uiso 1 1 calc R U . . . H05F H 0.5926 0.3535 0.4347 0.192 Uiso 1 1 calc R U . . . C055 C 0.6712(3) 0.2693(3) 0.5862(2) 0.121(3) Uani 1 1 d . . . . . H2 H 0.6458 0.2587 0.5794 0.181 Uiso 1 1 calc R U . . . H H 0.6753 0.2943 0.6017 0.181 Uiso 1 1 calc R U . . . HA H 0.6900 0.2485 0.6012 0.181 Uiso 1 1 calc R U . . . C056 C 0.5751(3) 0.3337(3) 0.47483(19) 0.106(2) Uani 1 1 d . . . . . C74 C 0.7033(2) 0.0231(3) 0.8690(3) 0.121(3) Uani 1 1 d . . . . . C55 C 0.7200(3) 0.2416(3) 0.9224(2) 0.135(3) Uani 1 1 d . U . . . H55A H 0.7008 0.2601 0.9042 0.202 Uiso 1 1 calc R U . . . H55B H 0.7367 0.2571 0.9454 0.202 Uiso 1 1 calc R U . . . H55C H 0.7076 0.2195 0.9302 0.202 Uiso 1 1 calc R U . . . C059 C 0.5117(3) 0.4241(3) 0.5316(2) 0.117(3) Uani 1 1 d . . . . . H05G H 0.5224 0.3975 0.5294 0.176 Uiso 1 1 calc R U . . . H05H H 0.5081 0.4414 0.5092 0.176 Uiso 1 1 calc R U . . . H05I H 0.4873 0.4196 0.5323 0.176 Uiso 1 1 calc R U . . . C05A C 0.7421(2) 0.1796(3) 0.5586(3) 0.126(3) Uani 1 1 d . . . . . H05J H 0.7342 0.2075 0.5615 0.190 Uiso 1 1 calc R U . . . H05K H 0.7598 0.1809 0.5468 0.190 Uiso 1 1 calc R U . . . H05L H 0.7545 0.1666 0.5842 0.190 Uiso 1 1 calc R U . . . C13 C 0.4939(3) 0.6085(2) 0.6545(2) 0.126(3) Uani 1 1 d . . . . . H13 H 0.4700 0.6216 0.6411 0.151 Uiso 1 1 calc R U . . . C05C C 0.8113(2) 0.3682(3) 0.6336(3) 0.116(3) Uani 1 1 d . . . . . H05M H 0.8241 0.3557 0.6594 0.174 Uiso 1 1 calc R U . . . H05N H 0.8048 0.3967 0.6363 0.174 Uiso 1 1 calc R U . . . H05O H 0.8281 0.3676 0.6207 0.174 Uiso 1 1 calc R U . . . C52 C 0.7667(3) 0.2566(3) 0.89575(19) 0.138(4) Uani 1 1 d . . . . . H52A H 0.7803 0.2462 0.8812 0.207 Uiso 1 1 calc R U . . . H52B H 0.7849 0.2672 0.9209 0.207 Uiso 1 1 calc R U . . . H52C H 0.7496 0.2788 0.8810 0.207 Uiso 1 1 calc R U . . . C05E C 0.4254(2) 0.1039(3) 0.4506(2) 0.124(3) Uani 1 1 d . . . . . H05P H 0.4292 0.0847 0.4717 0.186 Uiso 1 1 calc R U . . . H05Q H 0.4101 0.0907 0.4256 0.186 Uiso 1 1 calc R U . . . H05R H 0.4122 0.1285 0.4533 0.186 Uiso 1 1 calc R U . . . C24 C 0.6305(2) 0.5579(3) 0.8244(2) 0.109(3) Uani 1 1 d . . . . . C05G C 0.6891(3) 0.1766(3) 0.4934(2) 0.129(3) Uani 1 1 d . . . . . H05S H 0.6698 0.1587 0.4745 0.193 Uiso 1 1 calc R U . . . H05T H 0.7083 0.1829 0.4842 0.193 Uiso 1 1 calc R U . . . H05U H 0.6773 0.2022 0.4962 0.193 Uiso 1 1 calc R U . . . C30 C 0.7252(2) 0.3594(3) 0.95782(19) 0.123(3) Uani 1 1 d . . . . . H30A H 0.7172 0.3308 0.9513 0.184 Uiso 1 1 calc R U . . . H30B H 0.7372 0.3627 0.9861 0.184 Uiso 1 1 calc R U . . . H30C H 0.7434 0.3665 0.9474 0.184 Uiso 1 1 calc R U . . . C05I C 0.6752(2) 0.2785(3) 0.5512(2) 0.107(2) Uani 1 1 d . . . . . C106 C 0.4082(2) 0.2908(3) 0.4921(2) 0.118(3) Uani 1 1 d . U . . . C54 C 0.7699(3) 0.1894(3) 0.9287(2) 0.138(4) Uani 1 1 d . U . . . H54A H 0.7546 0.1681 0.9333 0.207 Uiso 1 1 calc R U . . . H54B H 0.7869 0.2020 0.9534 0.207 Uiso 1 1 calc R U . . . H54C H 0.7849 0.1770 0.9164 0.207 Uiso 1 1 calc R U . . . C05L C 0.8079(2) 0.2077(3) 0.7062(3) 0.117(3) Uani 1 1 d . . . . . H05V H 0.7969 0.1897 0.6834 0.175 Uiso 1 1 calc R U . . . H05W H 0.8350 0.2111 0.7136 0.175 Uiso 1 1 calc R U . . . H05X H 0.7955 0.2346 0.7000 0.175 Uiso 1 1 calc R U . . . C14 C 0.5251(3) 0.6325(2) 0.6744(2) 0.144(4) Uani 1 1 d . . . . . C62 C 0.5947(3) -0.1715(2) 0.7377(3) 0.113(3) Uani 1 1 d . . . . . C87 C 0.5208(4) 0.6801(3) 0.6770(3) 0.134(3) Uani 1 1 d . U . . . N05P N 0.6800(3) 0.2843(4) 0.5238(2) 0.159(4) Uani 1 1 d . . . . . C32 C 0.6670(3) 0.3888(4) 0.9578(2) 0.151(4) Uani 1 1 d . U . . . H32A H 0.6463 0.4076 0.9430 0.226 Uiso 1 1 calc R U . . . H32B H 0.6804 0.3988 0.9845 0.226 Uiso 1 1 calc R U . . . H32C H 0.6569 0.3613 0.9579 0.226 Uiso 1 1 calc R U . . . C29 C 0.6919(2) 0.3869(3) 0.94069(19) 0.112(3) Uani 1 1 d . U . . . C05S C 0.5369(3) 0.3541(3) 0.4520(2) 0.135(4) Uani 1 1 d . . . . . H05Y H 0.5332 0.3589 0.4252 0.203 Uiso 1 1 calc R U . . . HB H 0.5361 0.3805 0.4641 0.203 Uiso 1 1 calc R U . . . HC H 0.5168 0.3361 0.4519 0.203 Uiso 1 1 calc R U . . . C05T C 0.8375(3) 0.3977(4) 0.8349(2) 0.150(5) Uani 1 1 d . . . . . H05Z H 0.8506 0.3764 0.8272 0.225 Uiso 1 1 calc R U . . . HD H 0.8562 0.4154 0.8547 0.225 Uiso 1 1 calc R U . . . HE H 0.8219 0.4143 0.8123 0.225 Uiso 1 1 calc R U . . . C05U C 0.7175(4) 0.1132(3) 0.5269(4) 0.159(5) Uani 1 1 d . . . . . H05 H 0.7336 0.1008 0.5521 0.238 Uiso 1 1 calc R U . . . HF H 0.7312 0.1140 0.5107 0.238 Uiso 1 1 calc R U . . . HG H 0.6944 0.0969 0.5140 0.238 Uiso 1 1 calc R U . . . C94 C 0.4186(2) -0.0816(3) 0.5930(3) 0.136(3) Uani 1 1 d D U . . . C05W C 0.7588(3) 0.3621(3) 0.5680(3) 0.131(3) Uani 1 1 d . . . . . H1 H 0.7774 0.3592 0.5573 0.197 Uiso 1 1 calc R U . . . HH H 0.7530 0.3913 0.5690 0.197 Uiso 1 1 calc R U . . . HI H 0.7356 0.3474 0.5513 0.197 Uiso 1 1 calc R U . . . C58 C 0.7604(2) -0.0159(3) 0.8846(4) 0.171(5) Uani 1 1 d . U . . . H58A H 0.7459 -0.0415 0.8763 0.256 Uiso 1 1 calc R U . . . H58B H 0.7859 -0.0220 0.9042 0.256 Uiso 1 1 calc R U . . . H58C H 0.7618 -0.0026 0.8622 0.256 Uiso 1 1 calc R U . . . C56 C 0.7422(2) 0.0109(3) 0.9006(3) 0.130(3) Uani 1 1 d . U . . . C41 C 0.5301(3) 0.3214(3) 0.7008(4) 0.153(4) Uani 1 1 d . U . . . H41A H 0.5276 0.2915 0.7012 0.229 Uiso 1 1 calc R U . . . H41B H 0.5442 0.3286 0.6858 0.229 Uiso 1 1 calc R U . . . H41C H 0.5049 0.3340 0.6887 0.229 Uiso 1 1 calc R U . . . C85 C 0.5403(4) 0.6966(4) 0.6534(3) 0.181(5) Uani 1 1 d . U . . . H85A H 0.5678 0.6947 0.6685 0.271 Uiso 1 1 calc R U . . . H85B H 0.5332 0.7255 0.6467 0.271 Uiso 1 1 calc R U . . . H85C H 0.5327 0.6805 0.6295 0.271 Uiso 1 1 calc R U . . . C97 C 0.3806(3) 0.2668(4) 0.5080(3) 0.179(5) Uani 1 1 d D U . . . H97A H 0.3960 0.2547 0.5335 0.269 Uiso 1 1 calc R U . . . H97B H 0.3667 0.2449 0.4898 0.269 Uiso 1 1 calc R U . . . H97C H 0.3626 0.2863 0.5102 0.269 Uiso 1 1 calc R U . . . C61 C 0.5902(4) -0.1883(3) 0.7713(4) 0.161(5) Uani 1 1 d . . . . . H61A H 0.5942 -0.1663 0.7903 0.242 Uiso 1 1 calc R U . . . H61B H 0.6088 -0.2102 0.7832 0.242 Uiso 1 1 calc R U . . . H61C H 0.5647 -0.1994 0.7626 0.242 Uiso 1 1 calc R U . . . C57 C 0.7394(3) -0.0094(4) 0.9351(3) 0.171(5) Uani 1 1 d . U . . . H57A H 0.7347 0.0115 0.9509 0.257 Uiso 1 1 calc R U . . . H57B H 0.7632 -0.0236 0.9509 0.257 Uiso 1 1 calc R U . . . H57C H 0.7187 -0.0294 0.9259 0.257 Uiso 1 1 calc R U . . . C43 C 0.5858(4) 0.2377(3) 0.7598(4) 0.171(4) Uani 1 1 d . U . . . H43A H 0.5986 0.2373 0.7882 0.257 Uiso 1 1 calc R U . . . H43B H 0.5626 0.2539 0.7513 0.257 Uiso 1 1 calc R U . . . H43C H 0.6026 0.2499 0.7496 0.257 Uiso 1 1 calc R U . . . C28 C 0.6496(4) 0.5822(4) 0.8930(3) 0.190(6) Uani 1 1 d . U . . . H28A H 0.6267 0.5667 0.8888 0.285 Uiso 1 1 calc R U . . . H28B H 0.6492 0.6088 0.9050 0.285 Uiso 1 1 calc R U . . . H28C H 0.6719 0.5665 0.9102 0.285 Uiso 1 1 calc R U . . . C42 C 0.5505(3) 0.3369(4) 0.7408(4) 0.152(4) Uani 1 1 d . U . . . C95 C 0.8151(3) 0.3836(6) 0.8863(3) 0.113(6) Uani 0.596(17) 1 d . U P A 1 H95A H 0.7898 0.3904 0.8839 0.170 Uiso 0.596(17) 1 calc R U P A 1 H95B H 0.8325 0.4061 0.8996 0.170 Uiso 0.596(17) 1 calc R U P A 1 H95C H 0.8239 0.3582 0.9013 0.170 Uiso 0.596(17) 1 calc R U P A 1 C107 C 0.3837(3) 0.3234(4) 0.4676(3) 0.176(5) Uani 1 1 d . U . . . H10A H 0.3622 0.3273 0.4739 0.264 Uiso 1 1 calc R U . . . H10B H 0.3744 0.3155 0.4402 0.264 Uiso 1 1 calc R U . . . H10C H 0.3981 0.3491 0.4722 0.264 Uiso 1 1 calc R U . . . C99 C 0.6625(3) 0.4802(4) 0.6806(3) 0.167(5) Uani 1 1 d . . . . . H99A H 0.6780 0.4605 0.6744 0.250 Uiso 1 1 calc R U . . . H99B H 0.6780 0.4940 0.7051 0.250 Uiso 1 1 calc R U . . . H99C H 0.6520 0.5006 0.6598 0.250 Uiso 1 1 calc R U . . . C59 C 0.7673(3) 0.0494(3) 0.9198(4) 0.191(7) Uani 1 1 d . . . . . H59A H 0.7778 0.0603 0.9025 0.286 Uiso 1 1 calc R U . . . H59B H 0.7880 0.0414 0.9446 0.286 Uiso 1 1 calc R U . . . H59C H 0.7519 0.0706 0.9244 0.286 Uiso 1 1 calc R U . . . C27 C 0.6510(4) 0.5890(4) 0.8561(3) 0.159(5) Uani 1 1 d . . . . . C86 C 0.4815(4) 0.6954(3) 0.6587(4) 0.178(5) Uani 1 1 d . U . . . H86A H 0.4671 0.6798 0.6350 0.267 Uiso 1 1 calc R U . . . H86B H 0.4815 0.7246 0.6524 0.267 Uiso 1 1 calc R U . . . H86C H 0.4699 0.6920 0.6768 0.267 Uiso 1 1 calc R U . . . C88 C 0.5424(4) 0.6923(4) 0.7215(3) 0.184(5) Uani 1 1 d . U . . . H88A H 0.5379 0.6712 0.7374 0.277 Uiso 1 1 calc R U . . . H88B H 0.5330 0.7189 0.7258 0.277 Uiso 1 1 calc R U . . . H88C H 0.5695 0.6943 0.7287 0.277 Uiso 1 1 calc R U . . . C109 C 0.8397(3) 0.3349(4) 0.8641(4) 0.200(6) Uani 1 1 d . U . . . H10D H 0.8291 0.3164 0.8771 0.300 Uiso 1 1 calc R U . . . H10E H 0.8658 0.3418 0.8819 0.300 Uiso 1 1 calc R U . . . H10F H 0.8394 0.3213 0.8410 0.300 Uiso 1 1 calc R U . . . C101 C 0.4213(3) 0.2566(4) 0.4743(3) 0.208(6) Uani 1 1 d D U . . . H10G H 0.4419 0.2644 0.4675 0.313 Uiso 1 1 d R U . . . H10H H 0.4299 0.2344 0.4936 0.313 Uiso 1 1 d R U . . . H10I H 0.3997 0.2470 0.4509 0.313 Uiso 1 1 d R U . . . C31 C 0.7129(5) 0.4311(5) 0.9560(4) 0.215(7) Uani 1 1 d . U . . . H31A H 0.7254 0.4395 0.9397 0.322 Uiso 1 1 calc R U . . . H31B H 0.7318 0.4284 0.9830 0.322 Uiso 1 1 calc R U . . . H31C H 0.6942 0.4518 0.9544 0.322 Uiso 1 1 calc R U . . . C60 C 0.6383(4) -0.1825(4) 0.7501(4) 0.178(5) Uani 1 1 d . U . . . H60A H 0.6474 -0.1673 0.7337 0.267 Uiso 1 1 calc R U . . . H60B H 0.6407 -0.2122 0.7469 0.267 Uiso 1 1 calc R U . . . H60C H 0.6532 -0.1750 0.7774 0.267 Uiso 1 1 calc R U . . . C64 C 0.5824(5) -0.1918(4) 0.6999(4) 0.129(6) Uani 0.617(18) 1 d . U P B 1 H64A H 0.5550 -0.1889 0.6852 0.193 Uiso 0.617(18) 1 calc R U P B 1 H64B H 0.5890 -0.2210 0.7038 0.193 Uiso 0.617(18) 1 calc R U P B 1 H64C H 0.5951 -0.1790 0.6853 0.193 Uiso 0.617(18) 1 calc R U P B 1 C44 C 0.5762(3) 0.1942(4) 0.7449(4) 0.144(3) Uani 1 1 d . U . . . C40 C 0.5493(6) 0.3309(6) 0.7839(6) 0.272(9) Uani 1 1 d . U . . . H40A H 0.5327 0.3079 0.7825 0.408 Uiso 1 1 calc R U . . . H40B H 0.5397 0.3562 0.7905 0.408 Uiso 1 1 calc R U . . . H40C H 0.5748 0.3253 0.8038 0.408 Uiso 1 1 calc R U . . . C25 C 0.6859(5) 0.6050(6) 0.8529(5) 0.245(8) Uani 1 1 d . U . . . H25A H 0.7084 0.5909 0.8719 0.367 Uiso 1 1 calc R U . . . H25B H 0.6883 0.6346 0.8579 0.367 Uiso 1 1 calc R U . . . H25C H 0.6837 0.5996 0.8267 0.367 Uiso 1 1 calc R U . . . C26 C 0.6314(6) 0.6292(5) 0.8435(5) 0.256(9) Uani 1 1 d . U . . . H26A H 0.6337 0.6385 0.8201 0.385 Uiso 1 1 calc R U . . . H26B H 0.6431 0.6495 0.8642 0.385 Uiso 1 1 calc R U . . . H26C H 0.6047 0.6260 0.8377 0.385 Uiso 1 1 calc R U . . . C108 C 0.3219(4) 0.1185(7) 0.5483(4) 0.100(5) Uani 0.544(15) 1 d D U P C 1 H10J H 0.3262 0.1443 0.5629 0.150 Uiso 0.544(15) 1 calc R U P C 1 H10K H 0.3260 0.0952 0.5659 0.150 Uiso 0.544(15) 1 calc R U P C 1 H10L H 0.2959 0.1178 0.5280 0.150 Uiso 0.544(15) 1 calc R U P C 1 C92 C 0.3410(4) 0.1455(6) 0.4987(4) 0.110(5) Uani 0.544(15) 1 d D U P C 1 H92A H 0.3171 0.1382 0.4767 0.165 Uiso 0.544(15) 1 calc R U P C 1 H92B H 0.3616 0.1448 0.4906 0.165 Uiso 0.544(15) 1 calc R U P C 1 H92C H 0.3390 0.1731 0.5078 0.165 Uiso 0.544(15) 1 calc R U P C 1 C103 C 0.3439(5) 0.0728(6) 0.5094(6) 0.144(8) Uani 0.544(15) 1 d D U P C 1 H10M H 0.3451 0.0508 0.5274 0.216 Uiso 0.544(15) 1 calc R U P C 1 H10N H 0.3641 0.0690 0.5011 0.216 Uiso 0.544(15) 1 calc R U P C 1 H10O H 0.3193 0.0719 0.4866 0.216 Uiso 0.544(15) 1 calc R U P C 1 C93 C 0.3242(4) 0.0887(6) 0.5428(4) 0.086(5) Uani 0.456(15) 1 d D U P C 2 H93A H 0.3287 0.0958 0.5694 0.129 Uiso 0.456(15) 1 calc R U P C 2 H93B H 0.3305 0.0597 0.5417 0.129 Uiso 0.456(15) 1 calc R U P C 2 H93C H 0.2975 0.0933 0.5254 0.129 Uiso 0.456(15) 1 calc R U P C 2 C89 C 0.3307(4) 0.1566(6) 0.5358(6) 0.116(7) Uani 0.456(15) 1 d D U P C 2 H89A H 0.3048 0.1588 0.5156 0.174 Uiso 0.456(15) 1 calc R U P C 2 H89B H 0.3455 0.1801 0.5339 0.174 Uiso 0.456(15) 1 calc R U P C 2 H89C H 0.3305 0.1565 0.5614 0.174 Uiso 0.456(15) 1 calc R U P C 2 C90 C 0.3461(4) 0.1101(9) 0.4921(4) 0.107(7) Uani 0.456(15) 1 d D . P C 2 H90A H 0.3203 0.1019 0.4746 0.160 Uiso 0.456(15) 1 calc R U P C 2 H90B H 0.3638 0.0885 0.4925 0.160 Uiso 0.456(15) 1 calc R U P C 2 H90C H 0.3524 0.1359 0.4829 0.160 Uiso 0.456(15) 1 calc R U P C 2 C63 C 0.5454(6) -0.1860(6) 0.7118(8) 0.118(9) Uani 0.383(18) 1 d . U P B 2 H63A H 0.5329 -0.1833 0.7291 0.178 Uiso 0.383(18) 1 calc R U P B 2 H63B H 0.5437 -0.2146 0.7031 0.178 Uiso 0.383(18) 1 calc R U P B 2 H63C H 0.5329 -0.1680 0.6893 0.178 Uiso 0.383(18) 1 calc R U P B 2 C100 C 0.59456(14) 0.44860(17) 0.81771(15) 0.0646(13) Uani 1 1 d . . . . . H10P H 0.5829 0.4537 0.8357 0.078 Uiso 1 1 calc R U . . . H10Q H 0.5755 0.4345 0.7946 0.078 Uiso 1 1 calc R U . . . C45 C 0.5273(4) 0.1862(5) 0.7037(5) 0.126(5) Uani 0.608(13) 1 d . U P D 2 H45A H 0.5227 0.2070 0.6836 0.189 Uiso 0.608(13) 1 calc R U P D 2 H45B H 0.5082 0.1887 0.7137 0.189 Uiso 0.608(13) 1 calc R U P D 2 H45C H 0.5259 0.1587 0.6925 0.189 Uiso 0.608(13) 1 calc R U P D 2 C10A C 0.8046(6) 0.4269(8) 0.8622(7) 0.125(9) Uani 0.404(17) 1 d . U P A 2 H10R H 0.7973 0.4447 0.8394 0.188 Uiso 0.404(17) 1 calc R U P A 2 H10S H 0.8274 0.4379 0.8834 0.188 Uiso 0.404(17) 1 calc R U P A 2 H10T H 0.7840 0.4258 0.8702 0.188 Uiso 0.404(17) 1 calc R U P A 2 C104 C 0.3881(6) -0.0886(7) 0.6021(7) 0.106(7) Uani 0.475(14) 1 d D U P E 1 H10U H 0.3961 -0.1069 0.6247 0.159 Uiso 0.475(14) 1 calc R U P E 1 H10V H 0.3674 -0.1015 0.5800 0.159 Uiso 0.475(14) 1 calc R U P E 1 H10W H 0.3796 -0.0624 0.6082 0.159 Uiso 0.475(14) 1 calc R U P E 1 C102 C 0.4401(6) -0.1266(5) 0.5881(6) 0.111(6) Uani 0.475(14) 1 d D U P E 1 H10X H 0.4567 -0.1203 0.5757 0.167 Uiso 0.475(14) 1 calc R U P E 1 H10Y H 0.4207 -0.1462 0.5722 0.167 Uiso 0.475(14) 1 calc R U P E 1 HJ H 0.4550 -0.1385 0.6139 0.167 Uiso 0.475(14) 1 calc R U P E 1 C105 C 0.4088(5) -0.0738(5) 0.5522(4) 0.129(7) Uani 0.475(14) 1 d D U P E 1 H10Z H 0.3960 -0.0472 0.5447 0.193 Uiso 0.475(14) 1 calc R U P E 1 HK H 0.3920 -0.0956 0.5363 0.193 Uiso 0.475(14) 1 calc R U P E 1 HL H 0.4318 -0.0735 0.5482 0.193 Uiso 0.475(14) 1 calc R U P E 1 C96 C 0.4298(7) -0.1081(7) 0.5720(7) 0.135(8) Uani 0.525(14) 1 d D U P E 2 H96A H 0.4268 -0.0948 0.5478 0.202 Uiso 0.525(14) 1 calc R U P E 2 H96B H 0.4142 -0.1331 0.5659 0.202 Uiso 0.525(14) 1 calc R U P E 2 H96C H 0.4564 -0.1155 0.5872 0.202 Uiso 0.525(14) 1 calc R U P E 2 C91 C 0.4238(5) -0.1158(5) 0.6304(5) 0.132(6) Uani 0.525(14) 1 d D U P E 2 H91A H 0.4488 -0.1288 0.6403 0.198 Uiso 0.525(14) 1 calc R U P E 2 H91B H 0.4043 -0.1371 0.6204 0.198 Uiso 0.525(14) 1 calc R U P E 2 H91C H 0.4214 -0.1008 0.6514 0.198 Uiso 0.525(14) 1 calc R U P E 2 C98 C 0.3800(3) -0.0674(6) 0.5849(6) 0.109(6) Uani 0.525(14) 1 d D U P E 2 H98A H 0.3793 -0.0590 0.6093 0.164 Uiso 0.525(14) 1 calc R U P E 2 H98B H 0.3619 -0.0898 0.5732 0.164 Uiso 0.525(14) 1 calc R U P E 2 H98C H 0.3732 -0.0440 0.5671 0.164 Uiso 0.525(14) 1 calc R U P E 2 C31A C 0.5620(4) 0.1734(4) 0.7686(4) 0.058(4) Uani 0.392(13) 1 d . . P D 3 H31D H 0.5367 0.1627 0.7524 0.087 Uiso 0.392(13) 1 calc R U P D 3 H31E H 0.5606 0.1926 0.7877 0.087 Uiso 0.392(13) 1 calc R U P D 3 H31F H 0.5788 0.1505 0.7821 0.087 Uiso 0.392(13) 1 calc R U P D 3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti1 0.0350(4) 0.0599(5) 0.0398(4) -0.0059(3) 0.0056(3) -0.0052(3) Ti4 0.0436(4) 0.0720(5) 0.0321(4) -0.0052(3) 0.0093(3) -0.0059(4) Ti5 0.0423(4) 0.0757(6) 0.0341(4) 0.0010(3) 0.0098(3) -0.0092(4) Ti2 0.0360(4) 0.0742(6) 0.0370(4) -0.0081(3) 0.0041(3) -0.0071(3) Ti3 0.0468(4) 0.0770(6) 0.0332(4) -0.0051(4) 0.0048(3) -0.0166(4) Ti8 0.0584(5) 0.0608(5) 0.0437(4) 0.0079(4) 0.0071(4) -0.0008(4) Ti6 0.0453(5) 0.1019(8) 0.0511(5) -0.0160(5) 0.0067(4) -0.0067(5) Ti7 0.1037(8) 0.1061(9) 0.0334(4) 0.0031(5) 0.0040(5) 0.0418(7) O009 0.0422(15) 0.0531(17) 0.0417(15) -0.0027(12) 0.0110(12) -0.0030(13) O00A 0.0376(14) 0.0688(19) 0.0346(14) -0.0056(13) 0.0060(11) -0.0065(13) O00B 0.0378(14) 0.0537(17) 0.0483(16) 0.0058(13) 0.0079(12) -0.0009(13) O00C 0.0381(15) 0.077(2) 0.0398(15) -0.0137(14) 0.0048(12) -0.0144(14) O00D 0.0402(15) 0.082(2) 0.0381(15) -0.0033(14) 0.0102(12) -0.0085(14) O00E 0.0467(16) 0.070(2) 0.0366(14) -0.0048(13) 0.0139(12) -0.0082(15) O00F 0.0487(16) 0.075(2) 0.0399(15) -0.0038(15) 0.0179(13) -0.0057(15) O00G 0.0410(15) 0.072(2) 0.0360(14) -0.0069(13) 0.0086(12) -0.0083(14) O00H 0.0429(15) 0.0651(19) 0.0406(15) -0.0028(13) 0.0052(12) -0.0049(14) O00I 0.0456(16) 0.080(2) 0.0340(14) -0.0015(14) 0.0124(12) -0.0103(15) O00J 0.0584(18) 0.0534(18) 0.0459(16) 0.0054(14) 0.0119(14) 0.0039(14) O00K 0.0528(17) 0.079(2) 0.0338(14) -0.0079(14) 0.0096(13) -0.0061(15) O00L 0.0470(16) 0.079(2) 0.0380(15) -0.0007(14) 0.0165(13) -0.0101(15) O00M 0.0584(19) 0.076(2) 0.0381(15) 0.0078(14) 0.0119(14) 0.0044(16) O3 0.0445(16) 0.093(2) 0.0363(15) -0.0019(15) 0.0078(13) -0.0046(16) O00O 0.0426(16) 0.084(2) 0.0346(14) 0.0008(14) 0.0066(12) -0.0097(15) O00P 0.0525(17) 0.080(2) 0.0405(16) -0.0001(15) 0.0156(14) -0.0130(16) O00Q 0.062(2) 0.065(2) 0.0526(19) 0.0114(16) 0.0041(15) 0.0006(16) O00R 0.0614(19) 0.0542(19) 0.0518(18) 0.0059(15) 0.0057(15) 0.0014(15) O00S 0.0580(19) 0.086(2) 0.0426(17) -0.0151(16) 0.0122(14) -0.0025(17) O00T 0.0375(15) 0.094(2) 0.0409(16) -0.0074(16) 0.0040(13) -0.0011(15) O4 0.0530(19) 0.082(2) 0.0523(18) -0.0083(16) 0.0159(16) -0.0035(16) O00V 0.063(2) 0.077(2) 0.0442(17) -0.0004(16) 0.0061(15) 0.0059(17) O00W 0.0418(15) 0.064(2) 0.0542(18) -0.0095(15) 0.0095(13) -0.0045(14) O2 0.0497(18) 0.079(2) 0.062(2) -0.0053(18) 0.0123(16) -0.0032(16) O00Y 0.0551(18) 0.073(2) 0.0438(16) 0.0034(15) 0.0104(14) -0.0050(15) O00Z 0.0530(17) 0.081(2) 0.0408(16) -0.0071(15) 0.0159(14) -0.0039(16) O010 0.078(2) 0.081(2) 0.0453(18) -0.0133(16) 0.0132(17) -0.0232(19) O011 0.085(3) 0.067(2) 0.0521(19) 0.0075(16) 0.0092(18) -0.0134(19) C012 0.034(3) 0.051(3) 0.043(3) 0.000 0.000(2) 0.000 O7 0.087(3) 0.083(3) 0.061(2) -0.0101(18) 0.037(2) -0.001(2) C014 0.039(3) 0.056(4) 0.034(3) 0.000 0.000(2) 0.000 O015 0.055(2) 0.098(3) 0.076(3) -0.014(2) 0.0067(18) -0.009(2) O016 0.079(3) 0.121(4) 0.081(3) 0.014(3) 0.037(2) -0.005(3) C017 0.048(3) 0.051(4) 0.044(3) 0.000 -0.005(3) 0.000 C018 0.043(2) 0.071(3) 0.041(2) -0.006(2) 0.0053(18) -0.009(2) C019 0.040(2) 0.072(3) 0.0286(18) 0.0003(19) 0.0055(16) -0.003(2) C01A 0.041(2) 0.075(3) 0.0307(19) 0.003(2) 0.0084(16) -0.007(2) O01B 0.100(3) 0.103(3) 0.072(3) 0.020(2) 0.027(2) -0.004(3) C01C 0.035(2) 0.074(3) 0.043(2) 0.003(2) 0.0033(18) -0.006(2) C01D 0.043(3) 0.058(4) 0.040(3) 0.000 0.000(3) 0.000 C50 0.048(2) 0.066(3) 0.045(2) -0.006(2) 0.0114(19) -0.003(2) C01F 0.046(2) 0.061(3) 0.060(3) 0.008(2) 0.006(2) -0.003(2) C49 0.061(3) 0.068(3) 0.044(2) -0.011(2) 0.014(2) -0.016(2) C01H 0.039(2) 0.097(4) 0.036(2) 0.007(2) 0.0072(18) 0.002(2) C51 0.045(2) 0.070(3) 0.046(2) 0.000(2) 0.0004(19) -0.011(2) C01J 0.043(2) 0.071(3) 0.047(2) -0.001(2) 0.0128(19) -0.005(2) C7 0.045(2) 0.067(3) 0.054(3) 0.015(2) 0.006(2) 0.003(2) C84 0.047(2) 0.084(4) 0.044(2) -0.017(2) 0.0055(19) -0.023(2) C01M 0.036(2) 0.096(4) 0.045(2) -0.013(2) 0.0066(18) -0.018(2) C8 0.052(3) 0.059(3) 0.051(3) 0.008(2) -0.001(2) -0.005(2) C01O 0.047(2) 0.081(3) 0.048(2) -0.008(2) 0.020(2) -0.018(2) C01P 0.045(2) 0.099(4) 0.035(2) -0.009(2) 0.0046(18) 0.000(2) C01Q 0.035(2) 0.087(3) 0.037(2) 0.002(2) 0.0066(17) -0.005(2) C01R 0.062(3) 0.086(4) 0.044(2) -0.005(2) 0.022(2) -0.016(3) C01S 0.056(3) 0.093(4) 0.059(3) -0.014(3) 0.028(2) -0.013(3) C01T 0.056(3) 0.085(3) 0.030(2) 0.002(2) 0.0099(19) 0.000(2) C38 0.048(2) 0.090(4) 0.046(2) 0.007(2) 0.018(2) 0.004(2) C76 0.054(3) 0.074(3) 0.046(2) -0.001(2) -0.001(2) -0.012(2) C66 0.044(2) 0.063(3) 0.076(3) -0.009(3) 0.008(2) -0.006(2) C77 0.048(2) 0.071(3) 0.046(2) 0.001(2) 0.003(2) -0.007(2) C22 0.052(3) 0.084(4) 0.053(3) -0.001(3) 0.004(2) -0.006(3) C01Z 0.053(3) 0.086(4) 0.034(2) -0.007(2) 0.0068(19) 0.001(2) C020 0.053(3) 0.066(3) 0.044(2) 0.005(2) 0.003(2) -0.002(2) C021 0.048(3) 0.093(4) 0.042(2) -0.006(2) 0.007(2) 0.004(2) C48 0.061(3) 0.066(3) 0.042(2) -0.003(2) 0.012(2) -0.009(2) C023 0.056(3) 0.079(3) 0.036(2) 0.006(2) 0.007(2) 0.003(2) C024 0.062(3) 0.063(3) 0.041(2) 0.000(2) 0.009(2) 0.000(2) C47 0.062(3) 0.078(3) 0.039(2) -0.004(2) 0.006(2) -0.012(2) C026 0.068(3) 0.070(3) 0.046(2) 0.003(2) 0.017(2) -0.004(2) C69 0.054(3) 0.068(3) 0.069(3) -0.014(3) 0.022(2) -0.009(2) C39 0.052(3) 0.093(4) 0.039(2) 0.011(2) 0.016(2) 0.005(2) C029 0.055(3) 0.100(4) 0.042(2) -0.005(2) 0.019(2) -0.005(3) C02A 0.036(2) 0.108(4) 0.049(3) -0.012(3) 0.0057(19) -0.016(2) C02B 0.050(3) 0.122(5) 0.035(2) -0.007(3) 0.008(2) -0.004(3) C46 0.061(3) 0.077(3) 0.043(2) -0.005(2) 0.002(2) -0.015(3) C36 0.046(2) 0.083(4) 0.055(3) -0.001(2) 0.016(2) -0.004(2) C02E 0.046(2) 0.086(4) 0.048(3) -0.002(2) 0.013(2) -0.007(2) C70 0.037(2) 0.063(3) 0.068(3) -0.004(2) 0.011(2) -0.004(2) C02G 0.049(3) 0.068(3) 0.066(3) 0.014(3) 0.006(2) -0.006(2) C21 0.055(3) 0.080(4) 0.051(3) -0.012(2) 0.000(2) -0.012(3) C6 0.042(2) 0.074(3) 0.056(3) 0.006(2) 0.000(2) -0.001(2) C02J 0.054(3) 0.077(3) 0.060(3) -0.009(3) 0.018(2) 0.000(2) O02K 0.083(3) 0.123(4) 0.123(5) -0.001(3) 0.038(3) -0.020(3) C02L 0.046(2) 0.093(4) 0.042(2) -0.003(2) 0.0139(19) -0.007(2) C02M 0.056(3) 0.083(3) 0.049(3) -0.015(2) 0.020(2) -0.010(2) C71 0.054(3) 0.069(3) 0.067(3) 0.006(3) -0.004(2) -0.004(2) C02O 0.042(2) 0.123(5) 0.048(3) -0.013(3) 0.011(2) -0.010(3) C02P 0.070(3) 0.084(4) 0.053(3) -0.001(3) 0.029(3) -0.013(3) C02Q 0.068(3) 0.076(3) 0.048(3) -0.005(2) 0.024(2) -0.019(3) C02R 0.041(2) 0.082(3) 0.060(3) -0.006(2) 0.011(2) -0.011(2) C02S 0.039(2) 0.140(5) 0.048(3) -0.006(3) 0.010(2) -0.006(3) C02T 0.039(2) 0.100(4) 0.043(2) -0.011(2) 0.0073(19) 0.001(2) C78 0.051(3) 0.084(4) 0.053(3) -0.019(3) 0.013(2) -0.017(2) C34 0.044(3) 0.116(5) 0.046(3) -0.014(3) 0.009(2) -0.001(3) C02W 0.058(3) 0.081(3) 0.042(2) -0.009(2) 0.013(2) -0.018(2) C67 0.055(3) 0.070(4) 0.091(4) 0.001(3) 0.005(3) -0.002(3) C5 0.055(3) 0.076(3) 0.050(3) 0.013(2) 0.000(2) -0.001(2) C02Z 0.045(3) 0.077(3) 0.064(3) -0.002(3) 0.003(2) -0.010(2) C030 0.074(3) 0.082(4) 0.055(3) 0.002(3) 0.028(3) -0.007(3) C031 0.049(3) 0.111(4) 0.036(2) -0.004(2) 0.0084(19) 0.001(3) C032 0.062(3) 0.109(5) 0.059(3) -0.016(3) 0.026(3) 0.001(3) C10 0.065(3) 0.063(3) 0.068(3) 0.015(3) -0.001(3) 0.002(2) C9 0.074(3) 0.062(3) 0.053(3) 0.010(2) -0.002(2) 0.001(3) C035 0.063(3) 0.083(4) 0.049(3) -0.019(2) 0.022(2) -0.006(3) C036 0.038(2) 0.096(4) 0.044(2) -0.010(2) 0.0088(19) 0.003(2) C037 0.065(3) 0.094(4) 0.038(2) -0.015(2) 0.016(2) -0.008(3) O1 0.1186(19) 0.1171(19) 0.1116(18) 0.0010(10) 0.0506(11) 0.0055(10) C039 0.043(2) 0.123(5) 0.049(3) -0.027(3) 0.003(2) -0.004(3) C03A 0.066(3) 0.115(5) 0.041(2) -0.011(3) 0.018(2) -0.008(3) C03B 0.038(2) 0.110(4) 0.042(2) -0.013(3) 0.0079(19) -0.004(2) C03D 0.059(3) 0.083(4) 0.058(3) -0.008(3) 0.021(2) 0.004(3) C79 0.066(3) 0.078(4) 0.064(3) -0.026(3) 0.023(3) -0.016(3) C03F 0.052(3) 0.086(4) 0.063(3) 0.008(3) -0.005(2) 0.002(3) O03G 0.103(4) 0.138(5) 0.100(4) 0.027(3) 0.039(3) 0.015(3) C03H 0.073(3) 0.093(4) 0.059(3) -0.013(3) 0.037(3) -0.023(3) C03I 0.070(3) 0.104(4) 0.045(3) 0.000(3) 0.023(2) -0.004(3) C33 0.050(3) 0.108(4) 0.041(2) 0.000(3) 0.010(2) 0.009(3) C68 0.069(3) 0.072(4) 0.087(4) -0.018(3) 0.025(3) -0.013(3) C37 0.089(4) 0.100(4) 0.044(3) 0.018(3) 0.035(3) 0.015(3) C72 0.052(3) 0.071(3) 0.067(3) 0.002(3) -0.007(2) -0.007(2) C03N 0.067(3) 0.085(4) 0.046(3) -0.005(3) -0.004(2) 0.003(3) C03O 0.039(2) 0.124(5) 0.050(3) -0.010(3) 0.005(2) -0.002(3) C03P 0.094(4) 0.086(4) 0.040(3) -0.002(3) 0.012(3) -0.010(3) C03Q 0.069(3) 0.115(5) 0.051(3) -0.018(3) 0.027(3) 0.001(3) C110 0.106(5) 0.085(4) 0.039(3) 0.009(3) 0.001(3) -0.012(3) C75 0.061(3) 0.080(4) 0.096(5) -0.001(3) -0.011(3) -0.015(3) C03T 0.045(3) 0.143(6) 0.042(3) -0.012(3) 0.007(2) -0.018(3) C03U 0.044(3) 0.122(5) 0.044(3) -0.007(3) 0.008(2) 0.002(3) C35 0.046(3) 0.137(6) 0.054(3) -0.005(3) 0.010(2) 0.017(3) C19 0.081(4) 0.091(4) 0.058(3) 0.004(3) 0.011(3) -0.010(3) C03X 0.050(3) 0.099(4) 0.062(3) 0.000(3) 0.021(2) 0.003(3) C65 0.067(3) 0.064(3) 0.103(5) -0.013(3) 0.016(3) -0.012(3) C03Z 0.067(4) 0.088(4) 0.072(4) -0.005(3) -0.014(3) 0.009(3) C040 0.058(3) 0.143(6) 0.036(2) -0.019(3) 0.009(2) -0.001(3) C23 0.088(4) 0.096(5) 0.053(3) -0.014(3) 0.005(3) -0.026(4) C82 0.051(3) 0.122(5) 0.064(3) -0.024(3) 0.011(2) -0.026(3) C043 0.081(4) 0.122(5) 0.064(3) -0.047(4) 0.019(3) -0.016(4) C1 0.071(4) 0.107(5) 0.051(3) 0.019(3) -0.002(3) 0.001(3) C80 0.065(3) 0.093(4) 0.086(4) -0.032(3) 0.024(3) -0.029(3) C18 0.095(5) 0.105(5) 0.066(4) 0.004(3) 0.015(3) -0.029(4) C047 0.089(4) 0.095(4) 0.050(3) 0.007(3) 0.031(3) 0.000(3) C048 0.045(3) 0.102(4) 0.067(3) -0.001(3) 0.017(2) 0.000(3) C83 0.092(4) 0.112(5) 0.053(3) -0.034(3) 0.011(3) -0.030(4) C17 0.119(5) 0.067(4) 0.050(3) 0.012(3) 0.010(3) -0.018(3) C11 0.106(5) 0.061(3) 0.068(4) 0.004(3) -0.003(3) 0.009(3) C16 0.119(6) 0.080(4) 0.058(3) 0.010(3) 0.006(3) -0.025(4) C53 0.091(4) 0.104(5) 0.044(3) 0.001(3) -0.009(3) -0.041(4) C04E 0.045(3) 0.164(7) 0.056(3) 0.001(4) -0.002(2) -0.003(4) C04F 0.056(3) 0.137(6) 0.040(3) -0.017(3) 0.008(2) -0.010(3) C04G 0.139(6) 0.107(5) 0.050(3) -0.004(3) 0.040(4) 0.000(5) C81 0.071(4) 0.120(6) 0.096(5) -0.051(4) 0.021(3) -0.045(4) C04I 0.063(3) 0.088(4) 0.095(4) -0.014(3) 0.018(3) 0.001(3) C04J 0.080(4) 0.119(5) 0.065(3) -0.010(3) 0.043(3) -0.010(4) C04K 0.068(3) 0.150(6) 0.042(3) -0.012(3) 0.013(3) -0.002(4) C04L 0.077(4) 0.175(8) 0.066(4) -0.016(4) 0.038(3) 0.013(5) C04M 0.041(3) 0.150(7) 0.127(6) -0.022(5) 0.017(3) -0.024(4) C04N 0.098(4) 0.096(4) 0.044(3) 0.003(3) 0.023(3) -0.012(3) C04O 0.098(5) 0.175(8) 0.080(5) -0.053(5) 0.043(4) -0.017(5) C04P 0.050(4) 0.144(8) 0.159(8) -0.018(6) 0.015(4) -0.001(4) C15 0.155(8) 0.083(5) 0.073(4) 0.008(4) -0.012(5) -0.041(5) C2 0.070(4) 0.118(6) 0.085(4) 0.028(4) -0.004(3) 0.013(4) C3 0.158(8) 0.102(5) 0.046(3) 0.004(3) -0.021(4) -0.004(5) C04T 0.122(6) 0.098(6) 0.117(6) 0.043(5) 0.045(5) 0.008(5) C20 0.117(6) 0.101(5) 0.078(4) -0.017(4) 0.020(4) -0.047(5) C04V 0.076(4) 0.147(7) 0.065(4) -0.027(4) 0.016(3) -0.022(4) C04W 0.097(5) 0.121(6) 0.064(4) 0.025(4) 0.029(3) -0.011(4) C4 0.111(6) 0.118(6) 0.066(4) 0.027(4) 0.015(4) -0.007(5) C04Y 0.139(7) 0.144(7) 0.047(3) -0.008(4) -0.009(4) 0.013(6) C12 0.143(6) 0.059(4) 0.056(3) 0.011(3) -0.013(4) -0.015(4) C73 0.066(4) 0.080(4) 0.112(5) -0.003(4) -0.025(4) 0.004(3) C051 0.045(3) 0.117(5) 0.105(5) -0.018(4) 0.022(3) -0.010(3) C052 0.048(3) 0.242(11) 0.051(3) -0.009(5) 0.003(3) -0.037(5) C053 0.157(8) 0.132(7) 0.151(8) -0.025(6) 0.119(7) -0.016(6) C054 0.216(11) 0.122(6) 0.064(4) 0.005(4) 0.077(6) -0.015(7) C055 0.147(7) 0.145(7) 0.090(5) -0.034(5) 0.070(5) -0.049(6) C056 0.140(7) 0.117(6) 0.054(3) 0.004(4) 0.035(4) -0.009(5) C74 0.067(4) 0.095(5) 0.128(6) -0.005(5) -0.026(4) 0.000(4) C55 0.174(8) 0.135(7) 0.084(5) -0.041(5) 0.045(5) -0.053(6) C059 0.121(6) 0.140(7) 0.073(4) 0.036(5) 0.025(4) 0.011(5) C05A 0.094(5) 0.194(10) 0.111(6) 0.006(6) 0.063(5) 0.002(6) C13 0.148(7) 0.061(4) 0.090(5) 0.006(3) -0.023(5) -0.007(4) C05C 0.092(5) 0.149(7) 0.135(7) -0.010(6) 0.077(5) -0.022(5) C52 0.147(7) 0.164(8) 0.049(3) -0.004(4) -0.009(4) -0.093(7) C05E 0.084(5) 0.201(10) 0.060(4) -0.031(5) 0.005(3) -0.024(5) C24 0.118(6) 0.110(6) 0.070(4) -0.022(4) 0.012(4) -0.037(5) C05G 0.120(6) 0.209(10) 0.079(5) 0.016(5) 0.062(5) 0.029(6) C30 0.077(4) 0.209(10) 0.050(3) 0.008(4) -0.003(3) 0.040(5) C05I 0.110(6) 0.122(6) 0.092(5) -0.004(4) 0.047(5) 0.001(5) C106 0.081(4) 0.138(5) 0.085(4) -0.026(4) -0.013(3) 0.017(4) C54 0.128(6) 0.134(7) 0.070(4) 0.023(4) -0.035(4) -0.047(5) C05L 0.083(5) 0.141(7) 0.151(8) -0.016(6) 0.074(5) -0.021(5) C14 0.200(10) 0.065(4) 0.081(5) 0.006(4) -0.020(6) -0.024(5) C62 0.139(7) 0.069(4) 0.100(6) -0.006(4) 0.022(5) -0.010(4) C87 0.166(6) 0.095(5) 0.114(5) -0.006(4) 0.033(5) -0.027(5) N05P 0.173(8) 0.229(10) 0.096(5) -0.004(6) 0.079(6) 0.007(7) C32 0.103(6) 0.286(12) 0.054(4) 0.031(6) 0.024(4) 0.043(7) C29 0.088(4) 0.165(6) 0.059(3) -0.015(4) 0.009(3) 0.047(4) C05S 0.181(9) 0.138(7) 0.049(4) 0.024(4) 0.013(5) 0.031(7) C05T 0.119(7) 0.235(12) 0.073(5) -0.022(6) 0.020(5) -0.099(8) C05U 0.201(11) 0.155(9) 0.188(11) 0.003(8) 0.149(10) 0.048(8) C94 0.087(5) 0.144(6) 0.146(7) -0.062(6) 0.021(5) -0.045(5) C05W 0.162(8) 0.168(8) 0.111(6) 0.025(6) 0.103(7) 0.032(7) C58 0.063(4) 0.153(8) 0.228(11) -0.088(8) -0.002(5) 0.007(5) C56 0.091(5) 0.110(5) 0.126(6) -0.015(5) -0.012(4) 0.002(4) C41 0.130(7) 0.137(8) 0.184(10) 0.056(7) 0.061(7) -0.024(6) C85 0.245(11) 0.137(8) 0.134(8) 0.025(6) 0.057(8) -0.035(8) C97 0.136(7) 0.146(8) 0.155(8) 0.000(7) -0.033(6) -0.036(6) C61 0.200(12) 0.070(5) 0.250(15) -0.022(7) 0.131(11) -0.023(6) C57 0.130(8) 0.177(10) 0.126(8) 0.012(7) -0.021(6) 0.013(7) C43 0.291(12) 0.116(7) 0.179(9) -0.027(6) 0.169(9) -0.015(8) C28 0.248(12) 0.178(10) 0.097(7) -0.063(7) 0.031(7) -0.099(9) C42 0.135(7) 0.159(7) 0.162(8) 0.043(6) 0.064(6) -0.040(6) C95 0.074(7) 0.197(14) 0.039(5) -0.026(6) -0.005(4) -0.050(8) C107 0.139(7) 0.167(8) 0.101(6) 0.009(6) -0.063(5) 0.007(6) C99 0.151(9) 0.220(13) 0.140(9) -0.014(8) 0.072(8) -0.085(9) C59 0.092(6) 0.134(8) 0.212(12) -0.056(8) -0.062(7) 0.010(6) C27 0.202(12) 0.140(9) 0.107(7) -0.063(6) 0.038(7) -0.087(9) C86 0.234(11) 0.097(6) 0.141(8) 0.001(6) 0.023(8) 0.009(7) C88 0.240(11) 0.122(7) 0.139(8) -0.022(6) 0.032(8) -0.045(8) C109 0.105(7) 0.206(11) 0.195(11) 0.064(9) -0.025(7) -0.035(7) C101 0.147(8) 0.197(9) 0.147(8) -0.073(7) -0.063(6) 0.027(7) C31 0.228(13) 0.198(11) 0.131(9) -0.048(8) -0.007(8) 0.002(10) C60 0.218(12) 0.144(8) 0.200(11) 0.019(8) 0.117(10) 0.069(8) C64 0.174(14) 0.076(7) 0.118(10) -0.015(7) 0.045(9) 0.004(8) C44 0.156(5) 0.135(5) 0.163(6) -0.025(5) 0.090(5) -0.002(5) C40 0.346(18) 0.249(15) 0.303(16) 0.061(12) 0.219(14) -0.022(13) C25 0.236(14) 0.263(14) 0.210(13) -0.055(11) 0.072(11) -0.152(12) C26 0.351(18) 0.176(12) 0.177(12) -0.093(10) 0.051(11) -0.009(12) C108 0.049(6) 0.156(14) 0.087(8) 0.019(9) 0.022(6) 0.019(8) C92 0.060(7) 0.175(14) 0.060(7) 0.009(9) -0.006(5) -0.008(9) C103 0.100(10) 0.180(15) 0.106(11) -0.047(11) 0.002(8) -0.021(10) C93 0.039(6) 0.118(11) 0.066(8) 0.005(8) -0.010(5) -0.019(7) C89 0.040(6) 0.163(15) 0.116(12) -0.014(11) 0.006(7) 0.025(8) C90 0.054(8) 0.18(2) 0.052(8) -0.012(10) -0.015(6) -0.018(11) C63 0.098(13) 0.064(10) 0.157(16) -0.017(10) 0.020(11) -0.026(9) C100 0.047(2) 0.086(4) 0.052(3) -0.009(2) 0.012(2) -0.010(2) C45 0.125(9) 0.139(9) 0.152(10) -0.048(8) 0.096(8) -0.005(7) C10A 0.094(12) 0.153(16) 0.113(14) -0.065(12) 0.029(10) -0.052(11) C104 0.100(11) 0.125(13) 0.115(13) -0.046(10) 0.067(10) -0.070(10) C102 0.117(11) 0.105(11) 0.109(11) -0.038(9) 0.046(9) -0.058(9) C105 0.121(12) 0.161(14) 0.090(10) -0.079(10) 0.033(9) -0.078(11) C96 0.131(14) 0.131(15) 0.133(15) -0.070(13) 0.049(12) -0.046(12) C91 0.116(10) 0.103(9) 0.166(12) -0.059(9) 0.050(9) -0.029(8) C98 0.076(8) 0.135(13) 0.111(12) -0.053(10) 0.034(8) -0.067(9) C31A 0.062(7) 0.063(8) 0.061(7) -0.009(6) 0.038(6) -0.013(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 Ti2 3.2101(11) . ? Ti1 O009 2.113(3) . ? Ti1 O00A 1.872(3) . ? Ti1 O00B 2.106(3) 2_656 ? Ti1 O00C 2.113(3) . ? Ti1 O00H 1.828(3) . ? Ti1 O00W 1.798(3) . ? Ti4 Ti3 3.1353(11) . ? Ti4 O00D 2.108(3) . ? Ti4 O00E 2.091(3) . ? Ti4 O00F 2.114(3) . ? Ti4 O00G 1.881(3) . ? Ti4 O00K 1.824(3) . ? Ti4 O00Z 1.782(3) . ? Ti5 Ti6 3.2296(13) . ? Ti5 O00I 2.106(3) . ? Ti5 O00L 2.115(3) . ? Ti5 O00M 1.865(4) . ? Ti5 O3 2.115(3) . ? Ti5 O00O 1.838(3) . ? Ti5 O00P 1.804(3) . ? Ti2 Ti3 3.0811(11) . ? Ti2 O00A 2.116(3) . ? Ti2 O00C 1.994(3) . ? Ti2 O00G 1.961(3) . ? Ti2 O00S 1.753(3) . ? Ti2 O00T 1.848(3) . ? Ti2 O4 2.176(4) . ? Ti3 O00A 1.909(3) . ? Ti3 O00D 2.011(3) . ? Ti3 O00G 2.019(3) . ? Ti3 O2 1.966(4) . ? Ti3 O010 1.799(3) . ? Ti3 O7 2.046(4) . ? Ti8 Ti7 3.1377(14) . ? Ti8 O00J 2.094(3) . ? Ti8 O00Q 1.836(3) . ? Ti8 O00R 2.112(4) . ? Ti8 O00V 2.102(3) . ? Ti8 O00Y 1.873(4) . ? Ti8 O011 1.780(4) . ? Ti6 Ti7 3.0681(13) . ? Ti6 O00M 2.117(3) . ? Ti6 O3 2.015(4) . ? Ti6 O00Y 1.938(4) . ? Ti6 O015 1.819(4) . ? Ti6 O016 2.212(5) . ? Ti6 O01B 1.811(4) . ? Ti7 O00M 1.917(4) . ? Ti7 O00V 1.997(4) . ? Ti7 O00Y 2.021(3) . ? Ti7 O02K 1.836(5) . ? Ti7 O1 1.710(6) . ? Ti7 O03G 2.214(6) . ? Ti7 C110 2.671(7) . ? O009 C014 1.260(4) . ? O00B Ti1 2.107(3) 2_656 ? O00B C012 1.263(4) . ? O00C C84 1.401(5) . ? O00D C01C 1.394(5) . ? O00E C019 1.255(6) . ? O00F C01A 1.253(6) . ? O00H C77 1.349(6) . ? O00I C019 1.259(6) . ? O00J C01D 1.255(4) . ? O00K C01Z 1.367(5) . ? O00L C01A 1.254(6) . ? O3 C01T 1.381(5) . ? O00O C01Q 1.370(5) . ? O00P C01O 1.364(6) . ? O00Q C8 1.363(6) . ? O00R C017 1.233(4) . ? O00S C043 1.456(7) . ? O00T C02T 1.387(5) . ? O4 C02J 1.232(6) . ? O00V C21 1.402(6) . ? O00W C70 1.348(6) . ? O2 C02J 1.278(6) . ? O00Z C02M 1.356(6) . ? O010 C49 1.340(6) . ? O011 C17 1.376(7) . ? C012 O00B 1.263(4) 2_656 ? C012 C014 1.529(9) . ? O7 C44 1.123(11) . ? C014 O009 1.260(4) 2_656 ? O015 C02Z 1.417(6) . ? O016 C110 1.235(7) . ? C017 O00R 1.233(4) 2_656 ? C017 C01D 1.529(10) . ? C018 H01A 0.9900 . ? C018 H01B 0.9900 . ? C018 C50 1.522(6) . ? C018 C01J 1.522(7) . ? C019 C01A 1.530(6) . ? O01B C04W 1.446(7) . ? C01C C01J 1.378(7) . ? C01C C02E 1.415(7) . ? C01D O00J 1.255(4) 2_656 ? C50 C49 1.398(7) . ? C50 C51 1.384(6) . ? C01F H01C 0.9900 . ? C01F H01D 0.9900 . ? C01F C7 1.552(7) . ? C01F C02G 1.476(8) . ? C49 C48 1.386(7) . ? C01H C01Q 1.388(7) . ? C01H C39 1.526(7) . ? C01H C02B 1.401(7) . ? C51 H51 0.9500 . ? C51 C46 1.401(7) . ? C01J C02R 1.391(6) . ? C7 C8 1.354(7) . ? C7 C6 1.392(7) . ? C84 C01M 1.417(7) . ? C84 C78 1.374(8) . ? C01M C02A 1.508(8) . ? C01M C82 1.391(7) . ? C8 C9 1.447(7) . ? C01O C01R 1.390(8) . ? C01O C02Q 1.374(7) . ? C01P C01Z 1.397(7) . ? C01P C021 1.506(7) . ? C01P C039 1.405(7) . ? C01Q C02L 1.397(7) . ? C01R C01S 1.396(7) . ? C01R C029 1.546(7) . ? C01S H01S 0.9500 . ? C01S C03H 1.406(8) . ? C01T C023 1.409(7) . ? C01T C026 1.396(7) . ? C38 C39 1.508(8) . ? C38 C33 1.387(7) . ? C38 C37 1.400(8) . ? C76 C77 1.411(7) . ? C76 C02W 1.488(8) . ? C76 C75 1.368(8) . ? C66 C70 1.391(8) . ? C66 C71 1.525(8) . ? C66 C67 1.403(8) . ? C77 C72 1.391(8) . ? C22 C21 1.369(8) . ? C22 C23 1.400(8) . ? C22 C100 1.515(8) . ? C01Z C031 1.395(7) . ? C020 C024 1.495(7) . ? C020 C02Z 1.400(8) . ? C020 C03N 1.407(7) . ? C021 H02A 0.9900 . ? C021 H02B 0.9900 . ? C021 C036 1.507(8) . ? C48 C47 1.384(7) . ? C48 C02W 1.526(7) . ? C023 C024 1.515(7) . ? C023 C03P 1.395(7) . ? C024 H02C 0.9900 . ? C024 H02D 0.9900 . ? C47 H47 0.9500 . ? C47 C46 1.384(8) . ? C026 C030 1.508(8) . ? C026 C047 1.410(7) . ? C69 C70 1.403(7) . ? C69 C79 1.510(8) . ? C69 C68 1.378(8) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C029 H02E 0.9900 . ? C029 H02F 0.9900 . ? C029 C02L 1.524(7) . ? C02A H02G 0.9900 . ? C02A H02H 0.9900 . ? C02A C03B 1.503(8) . ? C02B H02I 0.9500 . ? C02B C03T 1.372(8) . ? C46 C53 1.526(7) . ? C36 C34 1.394(7) . ? C36 C37 1.395(8) . ? C36 C100 1.500(7) . ? C02E C03D 1.522(7) . ? C02E C03X 1.403(7) . ? C02G C02Z 1.399(7) . ? C02G C03F 1.404(7) . ? C21 C19 1.401(9) . ? C6 H6 0.9500 . ? C6 C5 1.390(8) . ? C02J C04I 1.523(8) . ? O02K C110 1.183(8) . ? C02L C02S 1.393(7) . ? C02M C035 1.391(8) . ? C02M C037 1.408(8) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C71 C72 1.523(7) . ? C02O H02O 0.9500 . ? C02O C03B 1.377(7) . ? C02O C03O 1.401(9) . ? C02P H02P 0.9500 . ? C02P C02Q 1.393(7) . ? C02P C03H 1.386(9) . ? C02Q C030 1.525(8) . ? C02R H02R 0.9500 . ? C02R C048 1.393(8) . ? C02S H02S 0.9500 . ? C02S C03T 1.402(8) . ? C02T C036 1.411(8) . ? C02T C03B 1.403(8) . ? C78 C79 1.534(8) . ? C78 C80 1.398(7) . ? C34 H34 0.9500 . ? C34 C35 1.386(8) . ? C02W H02J 0.9900 . ? C02W H02K 0.9900 . ? C67 H67 0.9500 . ? C67 C65 1.410(9) . ? C5 C10 1.391(8) . ? C5 C1 1.542(7) . ? C030 H03A 0.9900 . ? C030 H03B 0.9900 . ? C031 C03I 1.525(8) . ? C031 C040 1.411(7) . ? C032 H032 0.9500 . ? C032 C035 1.386(7) . ? C032 C03Q 1.419(8) . ? C10 H10 0.9500 . ? C10 C9 1.384(7) . ? C9 C11 1.505(8) . ? C035 C03D 1.525(8) . ? C036 C03U 1.413(7) . ? C037 C03A 1.404(8) . ? C037 C03I 1.495(8) . ? O1 C37 1.314(7) . ? C039 H039 0.9500 . ? C039 C04F 1.385(8) . ? C03A H03C 0.9500 . ? C03A C03Q 1.376(8) . ? C03D H03D 0.9900 . ? C03D H03E 0.9900 . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C03F H03F 0.9500 . ? C03F C03Z 1.391(9) . ? O03G C42 1.334(12) . ? C03H C04J 1.537(8) . ? C03I H03G 0.9900 . ? C03I H03H 0.9900 . ? C33 H33 0.9500 . ? C33 C35 1.393(8) . ? C68 H68 0.9500 . ? C68 C65 1.393(9) . ? C72 C73 1.382(8) . ? C03N H03N 0.9500 . ? C03N C03Z 1.369(9) . ? C03O C03U 1.375(9) . ? C03O C04E 1.554(7) . ? C03P H03P 0.9500 . ? C03P C04N 1.377(9) . ? C03Q C04L 1.543(8) . ? C110 C99 1.622(11) . ? C75 H75 0.9500 . ? C75 C74 1.378(10) . ? C03T C052 1.556(7) . ? C03U H03U 0.9500 . ? C35 C29 1.521(8) . ? C19 C18 1.527(9) . ? C19 C20 1.377(9) . ? C03X H03X 0.9500 . ? C03X C048 1.398(8) . ? C65 C62 1.527(10) . ? C03Z C106 1.545(9) . ? C040 H040 0.9500 . ? C040 C04F 1.385(8) . ? C23 H23 0.9500 . ? C23 C24 1.376(10) . ? C82 H82 0.9500 . ? C82 C81 1.404(10) . ? C043 H043 1.0000 . ? C043 C83 1.501(9) . ? C043 C04O 1.470(11) . ? C1 C2 1.555(10) . ? C1 C3 1.500(10) . ? C1 C4 1.501(10) . ? C80 H80 0.9500 . ? C80 C81 1.388(10) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C18 C16 1.502(11) . ? C047 H047 0.9500 . ? C047 C04N 1.382(9) . ? C048 C051 1.535(7) . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C17 C16 1.407(9) . ? C17 C12 1.379(11) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C12 1.513(10) . ? C16 C15 1.368(10) . ? C53 C55 1.588(13) . ? C53 C52 1.509(10) . ? C53 C54 1.520(11) . ? C04E C108 1.490(14) . ? C04E C92 1.466(14) . ? C04E C103 1.578(17) . ? C04E C93 1.530(15) . ? C04E C89 1.561(16) . ? C04E C90 1.425(14) . ? C04F C04K 1.581(8) . ? C04G H04A 0.9800 . ? C04G H04B 0.9800 . ? C04G H04C 0.9800 . ? C04G C056 1.547(11) . ? C81 C94 1.552(9) . ? C04I H04D 0.9800 . ? C04I H04E 0.9800 . ? C04I H04F 0.9800 . ? C04J C053 1.450(11) . ? C04J C05C 1.542(10) . ? C04J C05W 1.545(10) . ? C04K C04V 1.519(11) . ? C04K C04Y 1.566(11) . ? C04K C05E 1.515(10) . ? C04L C05A 1.519(12) . ? C04L C05G 1.542(11) . ? C04L C05U 1.444(13) . ? C04M H04G 0.9800 . ? C04M H04H 0.9800 . ? C04M H04I 0.9800 . ? C04M C051 1.511(10) . ? C04N C056 1.544(8) . ? C04O H04J 0.9800 . ? C04O H04K 0.9800 . ? C04O H04L 0.9800 . ? C04P H04M 0.9800 . ? C04P H04N 0.9800 . ? C04P H04O 0.9800 . ? C04P C051 1.518(11) . ? C15 H15 0.9500 . ? C15 C14 1.456(14) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C04T H04P 0.9800 . ? C04T H04Q 0.9800 . ? C04T H04R 0.9800 . ? C04T C04W 1.467(12) . ? C20 H20 0.9500 . ? C20 C24 1.382(10) . ? C04V H04S 0.9800 . ? C04V H04T 0.9800 . ? C04V H04U 0.9800 . ? C04W H04W 1.0000 . ? C04W C059 1.483(11) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C04Y H04V 0.9800 . ? C04Y H04X 0.9800 . ? C04Y H04Y 0.9800 . ? C12 C13 1.412(9) . ? C73 H73 0.9500 . ? C73 C74 1.390(10) . ? C051 C05L 1.550(11) . ? C052 C05T 1.455(11) . ? C052 C95 1.345(13) . ? C052 C109 1.689(17) . ? C052 C10A 1.71(3) . ? C053 H05A 0.9800 . ? C053 H05B 0.9800 . ? C053 H05C 0.9800 . ? C054 H05D 0.9800 . ? C054 H05E 0.9800 . ? C054 H05F 0.9800 . ? C054 C056 1.481(12) . ? C055 H2 0.9800 . ? C055 H 0.9800 . ? C055 HA 0.9800 . ? C055 C05I 1.438(11) . ? C056 C05S 1.523(13) . ? C74 C56 1.534(10) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C059 H05G 0.9800 . ? C059 H05H 0.9800 . ? C059 H05I 0.9800 . ? C05A H05J 0.9800 . ? C05A H05K 0.9800 . ? C05A H05L 0.9800 . ? C13 H13 0.9500 . ? C13 C14 1.373(12) . ? C05C H05M 0.9800 . ? C05C H05N 0.9800 . ? C05C H05O 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C05E H05P 0.9800 . ? C05E H05Q 0.9800 . ? C05E H05R 0.9800 . ? C24 C27 1.516(10) . ? C05G H05S 0.9800 . ? C05G H05T 0.9800 . ? C05G H05U 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C30 C29 1.485(10) . ? C05I N05P 1.155(10) . ? C106 C97 1.649(15) . ? C106 C107 1.465(12) . ? C106 C101 1.507(13) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C05L H05V 0.9800 . ? C05L H05W 0.9800 . ? C05L H05X 0.9800 . ? C14 C87 1.564(12) . ? C62 C61 1.471(14) . ? C62 C60 1.602(15) . ? C62 C64 1.469(16) . ? C62 C63 1.82(2) . ? C87 C85 1.512(16) . ? C87 C86 1.477(16) . ? C87 C88 1.585(14) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C32 C29 1.386(11) . ? C29 C31 1.632(17) . ? C05S H05Y 0.9800 . ? C05S HB 0.9800 . ? C05S HC 0.9800 . ? C05T H05Z 0.9800 . ? C05T HD 0.9800 . ? C05T HE 0.9800 . ? C05U H05 0.9800 . ? C05U HF 0.9800 . ? C05U HG 0.9800 . ? C94 C104 1.399(15) . ? C94 C102 1.74(2) . ? C94 C105 1.456(17) . ? C94 C96 1.372(18) . ? C94 C91 1.750(19) . ? C94 C98 1.483(16) . ? C05W H1 0.9800 . ? C05W HH 0.9800 . ? C05W HI 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C58 C56 1.419(14) . ? C56 C57 1.520(16) . ? C56 C59 1.566(12) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C41 C42 1.475(16) . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C43 C44 1.509(14) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C28 C27 1.449(16) . ? C42 C40 1.67(2) . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C107 H10A 0.9800 . ? C107 H10B 0.9800 . ? C107 H10C 0.9800 . ? C99 H99A 0.9800 . ? C99 H99B 0.9800 . ? C99 H99C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C27 C25 1.520(19) . ? C27 C26 1.49(2) . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C109 H10D 0.9800 . ? C109 H10E 0.9800 . ? C109 H10F 0.9800 . ? C101 H10G 0.9801 . ? C101 H10H 0.9799 . ? C101 H10I 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C44 C45 1.903(19) . ? C44 C31A 1.421(16) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C108 H10J 0.9800 . ? C108 H10K 0.9800 . ? C108 H10L 0.9800 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C103 H10M 0.9800 . ? C103 H10N 0.9800 . ? C103 H10O 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C89 H89A 0.9800 . ? C89 H89B 0.9800 . ? C89 H89C 0.9800 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C100 H10P 0.9900 . ? C100 H10Q 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C10A H10R 0.9800 . ? C10A H10S 0.9800 . ? C10A H10T 0.9800 . ? C104 H10U 0.9800 . ? C104 H10V 0.9800 . ? C104 H10W 0.9800 . ? C102 H10X 0.9800 . ? C102 H10Y 0.9800 . ? C102 HJ 0.9800 . ? C105 H10Z 0.9800 . ? C105 HK 0.9800 . ? C105 HL 0.9800 . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C31A H31D 0.9800 . ? C31A H31E 0.9800 . ? C31A H31F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O009 Ti1 Ti2 88.14(8) . . ? O009 Ti1 O00C 91.24(12) . . ? O00A Ti1 Ti2 39.06(8) . . ? O00A Ti1 O009 86.60(13) . . ? O00A Ti1 O00B 154.81(12) . 2_656 ? O00A Ti1 O00C 76.35(12) . . ? O00B Ti1 Ti2 120.06(8) 2_656 . ? O00B Ti1 O009 77.33(11) 2_656 . ? O00B Ti1 O00C 84.64(12) 2_656 . ? O00C Ti1 Ti2 37.30(9) . . ? O00H Ti1 Ti2 141.93(11) . . ? O00H Ti1 O009 88.03(13) . . ? O00H Ti1 O00A 102.89(13) . . ? O00H Ti1 O00B 95.89(13) . 2_656 ? O00H Ti1 O00C 178.98(15) . . ? O00W Ti1 Ti2 99.24(11) . . ? O00W Ti1 O009 166.02(14) . . ? O00W Ti1 O00A 106.63(15) . . ? O00W Ti1 O00B 88.69(13) . 2_656 ? O00W Ti1 O00C 87.62(14) . . ? O00W Ti1 O00H 93.26(14) . . ? O00D Ti4 Ti3 39.31(8) . . ? O00D Ti4 O00F 82.52(12) . . ? O00E Ti4 Ti3 82.47(9) . . ? O00E Ti4 O00D 87.94(12) . . ? O00E Ti4 O00F 77.40(12) . . ? O00F Ti4 Ti3 118.84(9) . . ? O00G Ti4 Ti3 38.02(8) . . ? O00G Ti4 O00D 76.07(12) . . ? O00G Ti4 O00E 92.01(13) . . ? O00G Ti4 O00F 156.46(12) . . ? O00K Ti4 Ti3 139.90(11) . . ? O00K Ti4 O00D 173.64(15) . . ? O00K Ti4 O00E 85.74(13) . . ? O00K Ti4 O00F 95.42(14) . . ? O00K Ti4 O00G 104.80(14) . . ? O00Z Ti4 Ti3 107.25(12) . . ? O00Z Ti4 O00D 92.50(14) . . ? O00Z Ti4 O00E 164.86(15) . . ? O00Z Ti4 O00F 87.64(14) . . ? O00Z Ti4 O00G 102.79(15) . . ? O00Z Ti4 O00K 93.43(15) . . ? O00I Ti5 Ti6 86.15(9) . . ? O00I Ti5 O00L 77.22(12) . . ? O00I Ti5 O3 91.00(13) . . ? O00L Ti5 Ti6 118.73(9) . . ? O00M Ti5 Ti6 38.50(9) . . ? O00M Ti5 O00I 87.70(15) . . ? O00M Ti5 O00L 154.39(14) . . ? O00M Ti5 O3 75.77(13) . . ? O3 Ti5 Ti6 37.48(9) . . ? O3 Ti5 O00L 83.81(13) . . ? O00O Ti5 Ti6 141.88(11) . . ? O00O Ti5 O00I 86.69(13) . . ? O00O Ti5 O00L 95.94(14) . . ? O00O Ti5 O00M 103.83(14) . . ? O00O Ti5 O3 177.67(14) . . ? O00P Ti5 Ti6 102.29(12) . . ? O00P Ti5 O00I 165.47(15) . . ? O00P Ti5 O00L 88.31(14) . . ? O00P Ti5 O00M 106.30(16) . . ? O00P Ti5 O3 88.79(14) . . ? O00P Ti5 O00O 93.53(14) . . ? Ti3 Ti2 Ti1 70.79(3) . . ? O00A Ti2 Ti1 33.89(9) . . ? O00A Ti2 Ti3 37.62(8) . . ? O00A Ti2 O4 79.23(12) . . ? O00C Ti2 Ti1 39.94(8) . . ? O00C Ti2 Ti3 110.03(8) . . ? O00C Ti2 O00A 73.82(12) . . ? O00C Ti2 O4 87.29(14) . . ? O00G Ti2 Ti1 109.59(9) . . ? O00G Ti2 Ti3 39.96(9) . . ? O00G Ti2 O00A 75.71(12) . . ? O00G Ti2 O00C 149.52(12) . . ? O00G Ti2 O4 86.16(14) . . ? O00S Ti2 Ti1 135.77(14) . . ? O00S Ti2 Ti3 139.35(12) . . ? O00S Ti2 O00A 159.92(16) . . ? O00S Ti2 O00C 98.50(16) . . ? O00S Ti2 O00G 109.96(16) . . ? O00S Ti2 O00T 93.92(15) . . ? O00S Ti2 O4 81.92(15) . . ? O00T Ti2 Ti1 102.05(11) . . ? O00T Ti2 Ti3 111.50(11) . . ? O00T Ti2 O00A 105.01(13) . . ? O00T Ti2 O00C 94.38(15) . . ? O00T Ti2 O00G 94.33(15) . . ? O00T Ti2 O4 175.72(13) . . ? O4 Ti2 Ti1 81.75(10) . . ? O4 Ti2 Ti3 71.49(9) . . ? Ti2 Ti3 Ti4 72.80(3) . . ? O00A Ti3 Ti4 114.23(9) . . ? O00A Ti3 Ti2 42.59(8) . . ? O00A Ti3 O00D 151.40(12) . . ? O00A Ti3 O00G 79.20(12) . . ? O00A Ti3 O2 86.19(14) . . ? O00A Ti3 O7 91.16(15) . . ? O00D Ti3 Ti4 41.59(9) . . ? O00D Ti3 Ti2 109.32(9) . . ? O00D Ti3 O00G 75.38(12) . . ? O00D Ti3 O7 99.67(15) . . ? O00G Ti3 Ti4 35.03(9) . . ? O00G Ti3 Ti2 38.61(9) . . ? O00G Ti3 O7 85.62(15) . . ? O2 Ti3 Ti4 101.22(11) . . ? O2 Ti3 Ti2 84.65(10) . . ? O2 Ti3 O00D 85.44(15) . . ? O2 Ti3 O00G 99.82(14) . . ? O2 Ti3 O7 173.38(16) . . ? O010 Ti3 Ti4 132.52(13) . . ? O010 Ti3 Ti2 154.02(13) . . ? O010 Ti3 O00A 111.44(15) . . ? O010 Ti3 O00D 96.39(15) . . ? O010 Ti3 O00G 163.21(17) . . ? O010 Ti3 O2 93.98(17) . . ? O010 Ti3 O7 81.34(18) . . ? O7 Ti3 Ti4 85.40(11) . . ? O7 Ti3 Ti2 97.50(12) . . ? O00J Ti8 Ti7 83.90(9) . . ? O00J Ti8 O00R 77.43(13) . . ? O00J Ti8 O00V 89.17(14) . . ? O00Q Ti8 Ti7 140.54(13) . . ? O00Q Ti8 O00J 84.40(14) . . ? O00Q Ti8 O00R 94.18(16) . . ? O00Q Ti8 O00V 173.53(16) . . ? O00Q Ti8 O00Y 104.89(16) . . ? O00R Ti8 Ti7 119.61(9) . . ? O00V Ti8 Ti7 38.84(10) . . ? O00V Ti8 O00R 83.61(14) . . ? O00Y Ti8 Ti7 37.95(10) . . ? O00Y Ti8 O00J 90.90(14) . . ? O00Y Ti8 O00R 156.62(13) . . ? O00Y Ti8 O00V 75.95(14) . . ? O011 Ti8 Ti7 105.75(15) . . ? O011 Ti8 O00J 165.35(18) . . ? O011 Ti8 O00Q 94.32(17) . . ? O011 Ti8 O00R 88.13(17) . . ? O011 Ti8 O00V 91.70(16) . . ? O011 Ti8 O00Y 103.50(18) . . ? Ti7 Ti6 Ti5 70.75(3) . . ? O00M Ti6 Ti5 33.27(9) . . ? O00M Ti6 Ti7 38.13(10) . . ? O00M Ti6 O016 81.23(16) . . ? O3 Ti6 Ti5 39.67(9) . . ? O3 Ti6 Ti7 108.79(9) . . ? O3 Ti6 O00M 72.74(13) . . ? O3 Ti6 O016 87.62(17) . . ? O00Y Ti6 Ti5 109.05(10) . . ? O00Y Ti6 Ti7 40.19(10) . . ? O00Y Ti6 O00M 75.83(14) . . ? O00Y Ti6 O3 148.49(14) . . ? O00Y Ti6 O016 85.52(16) . . ? O015 Ti6 Ti5 103.49(15) . . ? O015 Ti6 Ti7 116.80(15) . . ? O015 Ti6 O00M 109.29(18) . . ? O015 Ti6 O3 96.05(18) . . ? O015 Ti6 O00Y 96.24(18) . . ? O015 Ti6 O016 169.46(19) . . ? O016 Ti6 Ti5 85.65(13) . . ? O016 Ti6 Ti7 70.93(12) . . ? O01B Ti6 Ti5 138.64(17) . . ? O01B Ti6 Ti7 136.21(17) . . ? O01B Ti6 O00M 159.68(19) . . ? O01B Ti6 O3 100.97(19) . . ? O01B Ti6 O00Y 107.8(2) . . ? O01B Ti6 O015 90.4(2) . . ? O01B Ti6 O016 79.2(2) . . ? Ti6 Ti7 Ti8 71.98(3) . . ? O00M Ti7 Ti8 113.33(10) . . ? O00M Ti7 Ti6 42.97(10) . . ? O00M Ti7 O00V 151.99(14) . . ? O00M Ti7 O00Y 78.58(14) . . ? O00M Ti7 O03G 87.0(2) . . ? O00M Ti7 C110 75.77(19) . . ? O00V Ti7 Ti8 41.30(10) . . ? O00V Ti7 Ti6 109.08(10) . . ? O00V Ti7 O00Y 75.23(14) . . ? O00V Ti7 O03G 98.5(2) . . ? O00V Ti7 C110 90.5(2) . . ? O00Y Ti7 Ti8 34.75(10) . . ? O00Y Ti7 Ti6 38.22(10) . . ? O00Y Ti7 O03G 81.14(18) . . ? O00Y Ti7 C110 81.31(17) . . ? O02K Ti7 Ti8 101.22(19) . . ? O02K Ti7 Ti6 85.79(19) . . ? O02K Ti7 O00M 88.9(2) . . ? O02K Ti7 O00V 86.4(2) . . ? O02K Ti7 O00Y 101.0(2) . . ? O02K Ti7 O03G 175.0(2) . . ? O02K Ti7 C110 21.8(2) . . ? O1 Ti7 Ti8 127.9(2) . . ? O1 Ti7 Ti6 152.3(2) . . ? O1 Ti7 O00M 110.9(2) . . ? O1 Ti7 O00V 96.9(2) . . ? O1 Ti7 O00Y 151.6(2) . . ? O1 Ti7 O02K 105.8(3) . . ? O1 Ti7 O03G 73.0(3) . . ? O1 Ti7 C110 126.5(3) . . ? O03G Ti7 Ti8 83.10(15) . . ? O03G Ti7 Ti6 93.28(16) . . ? O03G Ti7 C110 157.5(2) . . ? C110 Ti7 Ti8 90.40(16) . . ? C110 Ti7 Ti6 64.26(13) . . ? C014 O009 Ti1 115.1(3) . . ? Ti1 O00A Ti2 107.05(13) . . ? Ti1 O00A Ti3 149.23(16) . . ? Ti3 O00A Ti2 99.79(13) . . ? C012 O00B Ti1 115.4(3) . 2_656 ? Ti2 O00C Ti1 102.76(13) . . ? C84 O00C Ti1 129.4(3) . . ? C84 O00C Ti2 127.8(3) . . ? Ti3 O00D Ti4 99.10(12) . . ? C01C O00D Ti4 132.2(3) . . ? C01C O00D Ti3 128.5(3) . . ? C019 O00E Ti4 115.5(3) . . ? C01A O00F Ti4 115.1(3) . . ? Ti4 O00G Ti2 147.49(16) . . ? Ti4 O00G Ti3 106.95(14) . . ? Ti2 O00G Ti3 101.43(14) . . ? C77 O00H Ti1 137.0(3) . . ? C019 O00I Ti5 115.1(3) . . ? C01D O00J Ti8 114.4(3) . . ? C01Z O00K Ti4 132.0(3) . . ? C01A O00L Ti5 115.5(3) . . ? Ti5 O00M Ti6 108.23(15) . . ? Ti5 O00M Ti7 149.39(19) . . ? Ti7 O00M Ti6 98.90(15) . . ? Ti6 O3 Ti5 102.85(14) . . ? C01T O3 Ti5 133.0(3) . . ? C01T O3 Ti6 124.1(3) . . ? C01Q O00O Ti5 133.0(3) . . ? C01O O00P Ti5 137.4(3) . . ? C8 O00Q Ti8 133.8(3) . . ? C017 O00R Ti8 115.3(3) . . ? C043 O00S Ti2 150.9(4) . . ? C02T O00T Ti2 132.1(3) . . ? C02J O4 Ti2 133.0(3) . . ? Ti7 O00V Ti8 99.86(16) . . ? C21 O00V Ti8 130.4(3) . . ? C21 O00V Ti7 129.7(3) . . ? C70 O00W Ti1 141.3(3) . . ? C02J O2 Ti3 125.0(3) . . ? Ti8 O00Y Ti6 146.29(19) . . ? Ti8 O00Y Ti7 107.29(16) . . ? Ti6 O00Y Ti7 101.59(16) . . ? C02M O00Z Ti4 139.8(3) . . ? C49 O010 Ti3 152.3(4) . . ? C17 O011 Ti8 137.9(4) . . ? O00B C012 O00B 128.3(6) . 2_656 ? O00B C012 C014 115.9(3) . . ? O00B C012 C014 115.9(3) 2_656 . ? C44 O7 Ti3 161.1(7) . . ? O009 C014 O009 127.6(6) . 2_656 ? O009 C014 C012 116.2(3) . . ? O009 C014 C012 116.2(3) 2_656 . ? C02Z O015 Ti6 134.1(4) . . ? C110 O016 Ti6 123.5(4) . . ? O00R C017 O00R 128.5(7) 2_656 . ? O00R C017 C01D 115.7(3) 2_656 . ? O00R C017 C01D 115.7(3) . . ? H01A C018 H01B 107.4 . . ? C50 C018 H01A 108.4 . . ? C50 C018 H01B 108.4 . . ? C01J C018 H01A 108.4 . . ? C01J C018 H01B 108.4 . . ? C01J C018 C50 115.6(4) . . ? O00E C019 O00I 127.3(4) . . ? O00E C019 C01A 116.3(4) . . ? O00I C019 C01A 116.4(4) . . ? O00F C01A O00L 128.6(4) . . ? O00F C01A C019 115.7(4) . . ? O00L C01A C019 115.7(4) . . ? C04W O01B Ti6 155.8(5) . . ? O00D C01C C02E 119.9(4) . . ? C01J C01C O00D 119.1(4) . . ? C01J C01C C02E 121.0(4) . . ? O00J C01D O00J 126.4(6) 2_656 . ? O00J C01D C017 116.8(3) 2_656 . ? O00J C01D C017 116.8(3) . . ? C49 C50 C018 120.7(4) . . ? C51 C50 C018 121.1(4) . . ? C51 C50 C49 118.2(4) . . ? H01C C01F H01D 107.1 . . ? C7 C01F H01C 107.6 . . ? C7 C01F H01D 107.6 . . ? C02G C01F H01C 107.6 . . ? C02G C01F H01D 107.6 . . ? C02G C01F C7 118.7(5) . . ? O010 C49 C50 120.3(4) . . ? O010 C49 C48 118.7(4) . . ? C48 C49 C50 121.0(4) . . ? C01Q C01H C39 119.9(4) . . ? C01Q C01H C02B 117.6(4) . . ? C02B C01H C39 122.2(4) . . ? C50 C51 H51 119.1 . . ? C50 C51 C46 121.7(5) . . ? C46 C51 H51 119.1 . . ? C01C C01J C018 122.1(4) . . ? C01C C01J C02R 120.5(5) . . ? C02R C01J C018 117.4(4) . . ? C8 C7 C01F 119.5(4) . . ? C8 C7 C6 119.3(5) . . ? C6 C7 C01F 121.0(5) . . ? O00C C84 C01M 117.0(5) . . ? C78 C84 O00C 121.3(4) . . ? C78 C84 C01M 121.7(4) . . ? C84 C01M C02A 122.4(4) . . ? C82 C01M C84 117.3(5) . . ? C82 C01M C02A 120.3(5) . . ? O00Q C8 C9 119.2(4) . . ? C7 C8 O00Q 118.8(4) . . ? C7 C8 C9 122.0(4) . . ? O00P C01O C01R 118.6(4) . . ? O00P C01O C02Q 119.2(5) . . ? C02Q C01O C01R 122.1(5) . . ? C01Z C01P C021 119.8(4) . . ? C01Z C01P C039 118.4(5) . . ? C039 C01P C021 121.6(5) . . ? O00O C01Q C01H 117.1(4) . . ? O00O C01Q C02L 120.8(4) . . ? C01H C01Q C02L 122.1(4) . . ? C01O C01R C01S 117.7(5) . . ? C01O C01R C029 122.8(4) . . ? C01S C01R C029 118.7(5) . . ? C01R C01S H01S 119.0 . . ? C01R C01S C03H 121.9(6) . . ? C03H C01S H01S 119.0 . . ? O3 C01T C023 118.1(4) . . ? O3 C01T C026 120.6(4) . . ? C026 C01T C023 121.2(4) . . ? C33 C38 C39 122.6(5) . . ? C33 C38 C37 117.3(5) . . ? C37 C38 C39 119.8(4) . . ? C77 C76 C02W 120.2(4) . . ? C75 C76 C77 119.2(5) . . ? C75 C76 C02W 120.4(5) . . ? C70 C66 C71 121.3(5) . . ? C70 C66 C67 117.8(5) . . ? C67 C66 C71 120.5(5) . . ? O00H C77 C76 117.1(5) . . ? O00H C77 C72 121.7(4) . . ? C72 C77 C76 121.2(4) . . ? C21 C22 C23 118.7(6) . . ? C21 C22 C100 122.9(5) . . ? C23 C22 C100 118.3(5) . . ? O00K C01Z C01P 117.2(4) . . ? O00K C01Z C031 120.8(4) . . ? C031 C01Z C01P 122.0(4) . . ? C02Z C020 C024 122.0(4) . . ? C02Z C020 C03N 118.0(5) . . ? C03N C020 C024 120.0(5) . . ? C01P C021 H02A 108.1 . . ? C01P C021 H02B 108.1 . . ? H02A C021 H02B 107.3 . . ? C036 C021 C01P 116.7(5) . . ? C036 C021 H02A 108.1 . . ? C036 C021 H02B 108.1 . . ? C49 C48 C02W 119.4(4) . . ? C47 C48 C49 117.8(5) . . ? C47 C48 C02W 122.7(4) . . ? C01T C023 C024 121.8(4) . . ? C03P C023 C01T 117.3(5) . . ? C03P C023 C024 121.0(5) . . ? C020 C024 C023 114.5(4) . . ? C020 C024 H02C 108.6 . . ? C020 C024 H02D 108.6 . . ? C023 C024 H02C 108.6 . . ? C023 C024 H02D 108.6 . . ? H02C C024 H02D 107.6 . . ? C48 C47 H47 118.6 . . ? C48 C47 C46 122.8(5) . . ? C46 C47 H47 118.6 . . ? C01T C026 C030 124.4(4) . . ? C01T C026 C047 117.8(5) . . ? C047 C026 C030 117.9(5) . . ? C70 C69 C79 120.3(5) . . ? C68 C69 C70 117.9(5) . . ? C68 C69 C79 121.8(5) . . ? C01H C39 H39A 107.8 . . ? C01H C39 H39B 107.8 . . ? C38 C39 C01H 117.8(5) . . ? C38 C39 H39A 107.8 . . ? C38 C39 H39B 107.8 . . ? H39A C39 H39B 107.2 . . ? C01R C029 H02E 107.5 . . ? C01R C029 H02F 107.5 . . ? H02E C029 H02F 107.0 . . ? C02L C029 C01R 119.4(5) . . ? C02L C029 H02E 107.5 . . ? C02L C029 H02F 107.5 . . ? C01M C02A H02G 108.8 . . ? C01M C02A H02H 108.8 . . ? H02G C02A H02H 107.7 . . ? C03B C02A C01M 113.8(4) . . ? C03B C02A H02G 108.8 . . ? C03B C02A H02H 108.8 . . ? C01H C02B H02I 118.7 . . ? C03T C02B C01H 122.6(5) . . ? C03T C02B H02I 118.7 . . ? C51 C46 C53 123.4(5) . . ? C47 C46 C51 117.1(4) . . ? C47 C46 C53 119.4(5) . . ? C34 C36 C37 117.2(5) . . ? C34 C36 C100 120.4(5) . . ? C37 C36 C100 122.3(5) . . ? C01C C02E C03D 125.4(4) . . ? C03X C02E C01C 116.4(5) . . ? C03X C02E C03D 118.1(5) . . ? O00W C70 C66 118.7(5) . . ? O00W C70 C69 119.2(5) . . ? C66 C70 C69 122.0(5) . . ? C02Z C02G C01F 121.7(5) . . ? C02Z C02G C03F 116.7(6) . . ? C03F C02G C01F 121.6(5) . . ? C22 C21 O00V 117.8(5) . . ? C22 C21 C19 121.9(5) . . ? C19 C21 O00V 120.3(5) . . ? C7 C6 H6 119.2 . . ? C5 C6 C7 121.6(5) . . ? C5 C6 H6 119.2 . . ? O4 C02J O2 124.3(5) . . ? O4 C02J C04I 119.0(5) . . ? O2 C02J C04I 116.6(5) . . ? C110 O02K Ti7 123.0(5) . . ? C01Q C02L C029 122.9(4) . . ? C02S C02L C01Q 117.6(4) . . ? C02S C02L C029 119.0(4) . . ? O00Z C02M C035 117.8(5) . . ? O00Z C02M C037 118.8(5) . . ? C035 C02M C037 123.4(5) . . ? C66 C71 H71A 106.8 . . ? C66 C71 H71B 106.8 . . ? H71A C71 H71B 106.6 . . ? C72 C71 C66 122.2(5) . . ? C72 C71 H71A 106.8 . . ? C72 C71 H71B 106.8 . . ? C03B C02O H02O 118.9 . . ? C03B C02O C03O 122.3(6) . . ? C03O C02O H02O 118.9 . . ? C02Q C02P H02P 119.2 . . ? C03H C02P H02P 119.2 . . ? C03H C02P C02Q 121.7(5) . . ? C01O C02Q C02P 118.9(5) . . ? C01O C02Q C030 120.2(5) . . ? C02P C02Q C030 120.8(5) . . ? C01J C02R H02R 119.3 . . ? C01J C02R C048 121.3(5) . . ? C048 C02R H02R 119.3 . . ? C02L C02S H02S 119.0 . . ? C02L C02S C03T 122.0(5) . . ? C03T C02S H02S 119.0 . . ? O00T C02T C036 119.5(5) . . ? O00T C02T C03B 119.9(5) . . ? C03B C02T C036 120.6(4) . . ? C84 C78 C79 122.8(4) . . ? C84 C78 C80 118.6(5) . . ? C80 C78 C79 118.6(5) . . ? C36 C34 H34 118.7 . . ? C35 C34 C36 122.6(5) . . ? C35 C34 H34 118.7 . . ? C76 C02W C48 116.8(5) . . ? C76 C02W H02J 108.1 . . ? C76 C02W H02K 108.1 . . ? C48 C02W H02J 108.1 . . ? C48 C02W H02K 108.1 . . ? H02J C02W H02K 107.3 . . ? C66 C67 H67 119.2 . . ? C66 C67 C65 121.6(6) . . ? C65 C67 H67 119.2 . . ? C6 C5 C10 117.7(5) . . ? C6 C5 C1 122.3(5) . . ? C10 C5 C1 119.9(5) . . ? C020 C02Z O015 117.8(5) . . ? C02G C02Z O015 119.7(5) . . ? C02G C02Z C020 122.1(5) . . ? C026 C030 C02Q 113.4(5) . . ? C026 C030 H03A 108.9 . . ? C026 C030 H03B 108.9 . . ? C02Q C030 H03A 108.9 . . ? C02Q C030 H03B 108.9 . . ? H03A C030 H03B 107.7 . . ? C01Z C031 C03I 121.9(5) . . ? C01Z C031 C040 116.9(5) . . ? C040 C031 C03I 120.8(5) . . ? C035 C032 H032 118.9 . . ? C035 C032 C03Q 122.3(5) . . ? C03Q C032 H032 118.9 . . ? C5 C10 H10 118.2 . . ? C9 C10 C5 123.5(5) . . ? C9 C10 H10 118.2 . . ? C8 C9 C11 123.1(5) . . ? C10 C9 C8 115.7(5) . . ? C10 C9 C11 120.7(5) . . ? C02M C035 C03D 118.7(5) . . ? C032 C035 C02M 117.4(5) . . ? C032 C035 C03D 123.8(5) . . ? C02T C036 C021 121.9(4) . . ? C02T C036 C03U 117.7(5) . . ? C03U C036 C021 120.3(5) . . ? C02M C037 C03I 122.1(5) . . ? C03A C037 C02M 115.9(5) . . ? C03A C037 C03I 121.4(5) . . ? C37 O1 Ti7 161.9(5) . . ? C01P C039 H039 119.3 . . ? C04F C039 C01P 121.3(5) . . ? C04F C039 H039 119.3 . . ? C037 C03A H03C 118.2 . . ? C03Q C03A C037 123.7(5) . . ? C03Q C03A H03C 118.2 . . ? C02O C03B C02A 120.0(5) . . ? C02O C03B C02T 119.0(5) . . ? C02T C03B C02A 120.9(4) . . ? C02E C03D C035 114.9(5) . . ? C02E C03D H03D 108.5 . . ? C02E C03D H03E 108.5 . . ? C035 C03D H03D 108.5 . . ? C035 C03D H03E 108.5 . . ? H03D C03D H03E 107.5 . . ? C69 C79 C78 112.7(5) . . ? C69 C79 H79A 109.0 . . ? C69 C79 H79B 109.0 . . ? C78 C79 H79A 109.0 . . ? C78 C79 H79B 109.0 . . ? H79A C79 H79B 107.8 . . ? C02G C03F H03F 118.5 . . ? C03Z C03F C02G 123.0(5) . . ? C03Z C03F H03F 118.5 . . ? C42 O03G Ti7 151.3(7) . . ? C01S C03H C04J 119.6(6) . . ? C02P C03H C01S 117.6(5) . . ? C02P C03H C04J 122.8(5) . . ? C031 C03I H03G 107.0 . . ? C031 C03I H03H 107.0 . . ? C037 C03I C031 121.2(5) . . ? C037 C03I H03G 107.0 . . ? C037 C03I H03H 107.0 . . ? H03G C03I H03H 106.8 . . ? C38 C33 H33 118.7 . . ? C38 C33 C35 122.5(5) . . ? C35 C33 H33 118.7 . . ? C69 C68 H68 118.6 . . ? C69 C68 C65 122.8(6) . . ? C65 C68 H68 118.6 . . ? C36 C37 C38 122.3(5) . . ? O1 C37 C38 118.1(5) . . ? O1 C37 C36 119.4(6) . . ? C77 C72 C71 122.0(5) . . ? C73 C72 C77 116.1(5) . . ? C73 C72 C71 120.8(5) . . ? C020 C03N H03N 119.0 . . ? C03Z C03N C020 122.0(6) . . ? C03Z C03N H03N 119.0 . . ? C02O C03O C04E 122.0(6) . . ? C03U C03O C02O 118.0(5) . . ? C03U C03O C04E 119.9(6) . . ? C023 C03P H03P 118.2 . . ? C04N C03P C023 123.6(6) . . ? C04N C03P H03P 118.2 . . ? C032 C03Q C04L 119.8(6) . . ? C03A C03Q C032 117.2(5) . . ? C03A C03Q C04L 122.9(6) . . ? O016 C110 Ti7 100.6(4) . . ? O016 C110 C99 110.3(6) . . ? O02K C110 Ti7 35.2(4) . . ? O02K C110 O016 135.7(7) . . ? O02K C110 C99 112.6(7) . . ? C99 C110 Ti7 146.9(5) . . ? C76 C75 H75 119.1 . . ? C76 C75 C74 121.8(6) . . ? C74 C75 H75 119.1 . . ? C02B C03T C02S 117.9(5) . . ? C02B C03T C052 120.9(5) . . ? C02S C03T C052 121.2(5) . . ? C036 C03U H03U 118.9 . . ? C03O C03U C036 122.3(6) . . ? C03O C03U H03U 118.9 . . ? C34 C35 C33 117.6(5) . . ? C34 C35 C29 119.5(5) . . ? C33 C35 C29 122.9(5) . . ? C21 C19 C18 124.3(6) . . ? C20 C19 C21 116.3(6) . . ? C20 C19 C18 119.4(6) . . ? C02E C03X H03X 118.0 . . ? C048 C03X C02E 124.0(5) . . ? C048 C03X H03X 118.0 . . ? C67 C65 C62 122.0(7) . . ? C68 C65 C67 117.5(6) . . ? C68 C65 C62 120.5(6) . . ? C03F C03Z C106 120.9(6) . . ? C03N C03Z C03F 118.3(5) . . ? C03N C03Z C106 120.8(7) . . ? C031 C040 H040 118.7 . . ? C04F C040 C031 122.6(5) . . ? C04F C040 H040 118.7 . . ? C22 C23 H23 119.1 . . ? C24 C23 C22 121.9(6) . . ? C24 C23 H23 119.1 . . ? C01M C82 H82 118.5 . . ? C01M C82 C81 123.0(6) . . ? C81 C82 H82 118.5 . . ? O00S C043 H043 108.5 . . ? O00S C043 C83 106.4(5) . . ? O00S C043 C04O 107.7(6) . . ? C83 C043 H043 108.5 . . ? C04O C043 H043 108.5 . . ? C04O C043 C83 117.1(6) . . ? C5 C1 C2 108.0(6) . . ? C3 C1 C5 111.7(5) . . ? C3 C1 C2 109.6(6) . . ? C3 C1 C4 111.8(7) . . ? C4 C1 C5 109.0(5) . . ? C4 C1 C2 106.5(6) . . ? C78 C80 H80 118.6 . . ? C81 C80 C78 122.8(6) . . ? C81 C80 H80 118.6 . . ? C19 C18 H18A 108.5 . . ? C19 C18 H18B 108.5 . . ? H18A C18 H18B 107.5 . . ? C16 C18 C19 115.2(7) . . ? C16 C18 H18A 108.5 . . ? C16 C18 H18B 108.5 . . ? C026 C047 H047 118.7 . . ? C04N C047 C026 122.5(6) . . ? C04N C047 H047 118.7 . . ? C02R C048 C03X 116.8(5) . . ? C02R C048 C051 122.6(5) . . ? C03X C048 C051 120.6(5) . . ? C043 C83 H83A 109.5 . . ? C043 C83 H83B 109.5 . . ? C043 C83 H83C 109.5 . . ? H83A C83 H83B 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? O011 C17 C16 116.2(6) . . ? O011 C17 C12 120.4(6) . . ? C12 C17 C16 123.4(6) . . ? C9 C11 H11A 106.6 . . ? C9 C11 H11B 106.6 . . ? C9 C11 C12 122.9(7) . . ? H11A C11 H11B 106.6 . . ? C12 C11 H11A 106.6 . . ? C12 C11 H11B 106.6 . . ? C17 C16 C18 120.1(6) . . ? C15 C16 C18 122.8(7) . . ? C15 C16 C17 117.1(7) . . ? C46 C53 C55 108.3(6) . . ? C52 C53 C46 112.1(5) . . ? C52 C53 C55 107.3(7) . . ? C52 C53 C54 111.0(7) . . ? C54 C53 C46 109.7(6) . . ? C54 C53 C55 108.4(7) . . ? C03O C04E C103 104.7(8) . . ? C03O C04E C89 106.1(7) . . ? C108 C04E C03O 110.8(7) . . ? C108 C04E C103 109.1(13) . . ? C92 C04E C03O 114.4(7) . . ? C92 C04E C108 113.6(11) . . ? C92 C04E C103 103.4(13) . . ? C93 C04E C03O 110.6(7) . . ? C93 C04E C89 93.5(12) . . ? C90 C04E C03O 112.6(8) . . ? C90 C04E C93 117.8(12) . . ? C90 C04E C89 114.3(14) . . ? C039 C04F C040 118.5(5) . . ? C039 C04F C04K 120.7(5) . . ? C040 C04F C04K 120.9(5) . . ? H04A C04G H04B 109.5 . . ? H04A C04G H04C 109.5 . . ? H04B C04G H04C 109.5 . . ? C056 C04G H04A 109.5 . . ? C056 C04G H04B 109.5 . . ? C056 C04G H04C 109.5 . . ? C82 C81 C94 118.7(7) . . ? C80 C81 C82 116.6(5) . . ? C80 C81 C94 124.5(7) . . ? C02J C04I H04D 109.5 . . ? C02J C04I H04E 109.5 . . ? C02J C04I H04F 109.5 . . ? H04D C04I H04E 109.5 . . ? H04D C04I H04F 109.5 . . ? H04E C04I H04F 109.5 . . ? C03H C04J C05C 107.9(5) . . ? C03H C04J C05W 111.2(6) . . ? C053 C04J C03H 110.9(6) . . ? C053 C04J C05C 110.4(7) . . ? C053 C04J C05W 109.9(7) . . ? C05C C04J C05W 106.5(7) . . ? C04V C04K C04F 108.4(5) . . ? C04V C04K C04Y 109.9(6) . . ? C04Y C04K C04F 104.8(6) . . ? C05E C04K C04F 111.0(5) . . ? C05E C04K C04V 107.9(7) . . ? C05E C04K C04Y 114.7(6) . . ? C05A C04L C03Q 108.1(5) . . ? C05A C04L C05G 107.4(8) . . ? C05G C04L C03Q 111.5(6) . . ? C05U C04L C03Q 108.8(8) . . ? C05U C04L C05A 112.2(8) . . ? C05U C04L C05G 108.9(7) . . ? H04G C04M H04H 109.5 . . ? H04G C04M H04I 109.5 . . ? H04H C04M H04I 109.5 . . ? C051 C04M H04G 109.5 . . ? C051 C04M H04H 109.5 . . ? C051 C04M H04I 109.5 . . ? C03P C04N C047 117.4(5) . . ? C03P C04N C056 119.0(6) . . ? C047 C04N C056 123.1(6) . . ? C043 C04O H04J 109.5 . . ? C043 C04O H04K 109.5 . . ? C043 C04O H04L 109.5 . . ? H04J C04O H04K 109.5 . . ? H04J C04O H04L 109.5 . . ? H04K C04O H04L 109.5 . . ? H04M C04P H04N 109.5 . . ? H04M C04P H04O 109.5 . . ? H04N C04P H04O 109.5 . . ? C051 C04P H04M 109.5 . . ? C051 C04P H04N 109.5 . . ? C051 C04P H04O 109.5 . . ? C16 C15 H15 118.8 . . ? C16 C15 C14 122.5(7) . . ? C14 C15 H15 118.8 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? H04P C04T H04Q 109.5 . . ? H04P C04T H04R 109.5 . . ? H04Q C04T H04R 109.5 . . ? C04W C04T H04P 109.5 . . ? C04W C04T H04Q 109.5 . . ? C04W C04T H04R 109.5 . . ? C19 C20 H20 117.7 . . ? C19 C20 C24 124.6(7) . . ? C24 C20 H20 117.7 . . ? C04K C04V H04S 109.5 . . ? C04K C04V H04T 109.5 . . ? C04K C04V H04U 109.5 . . ? H04S C04V H04T 109.5 . . ? H04S C04V H04U 109.5 . . ? H04T C04V H04U 109.5 . . ? O01B C04W C04T 109.1(6) . . ? O01B C04W H04W 108.6 . . ? O01B C04W C059 107.3(6) . . ? C04T C04W H04W 108.6 . . ? C04T C04W C059 114.5(7) . . ? C059 C04W H04W 108.6 . . ? C1 C4 H4A 109.5 . . ? C1 C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C04K C04Y H04V 109.5 . . ? C04K C04Y H04X 109.5 . . ? C04K C04Y H04Y 109.5 . . ? H04V C04Y H04X 109.5 . . ? H04V C04Y H04Y 109.5 . . ? H04X C04Y H04Y 109.5 . . ? C17 C12 C11 122.2(6) . . ? C17 C12 C13 117.5(7) . . ? C13 C12 C11 119.3(8) . . ? C72 C73 H73 117.7 . . ? C72 C73 C74 124.6(7) . . ? C74 C73 H73 117.7 . . ? C048 C051 C05L 108.5(6) . . ? C04M C051 C048 112.6(6) . . ? C04M C051 C04P 109.7(7) . . ? C04M C051 C05L 107.9(7) . . ? C04P C051 C048 109.4(6) . . ? C04P C051 C05L 108.6(7) . . ? C03T C052 C109 101.3(8) . . ? C03T C052 C10A 106.5(9) . . ? C05T C052 C03T 113.6(6) . . ? C05T C052 C109 94.1(9) . . ? C05T C052 C10A 87.1(11) . . ? C95 C052 C03T 115.8(7) . . ? C95 C052 C05T 127.5(9) . . ? C95 C052 C109 92.6(11) . . ? C109 C052 C10A 149.1(10) . . ? C04J C053 H05A 109.5 . . ? C04J C053 H05B 109.5 . . ? C04J C053 H05C 109.5 . . ? H05A C053 H05B 109.5 . . ? H05A C053 H05C 109.5 . . ? H05B C053 H05C 109.5 . . ? H05D C054 H05E 109.5 . . ? H05D C054 H05F 109.5 . . ? H05E C054 H05F 109.5 . . ? C056 C054 H05D 109.5 . . ? C056 C054 H05E 109.5 . . ? C056 C054 H05F 109.5 . . ? H2 C055 H 109.5 . . ? H2 C055 HA 109.5 . . ? H C055 HA 109.5 . . ? C05I C055 H2 109.5 . . ? C05I C055 H 109.5 . . ? C05I C055 HA 109.5 . . ? C04N C056 C04G 108.6(6) . . ? C054 C056 C04G 109.9(7) . . ? C054 C056 C04N 113.2(7) . . ? C054 C056 C05S 105.6(7) . . ? C05S C056 C04G 109.0(7) . . ? C05S C056 C04N 110.5(7) . . ? C75 C74 C73 116.9(6) . . ? C75 C74 C56 122.9(7) . . ? C73 C74 C56 120.1(7) . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C04W C059 H05G 109.5 . . ? C04W C059 H05H 109.5 . . ? C04W C059 H05I 109.5 . . ? H05G C059 H05H 109.5 . . ? H05G C059 H05I 109.5 . . ? H05H C059 H05I 109.5 . . ? C04L C05A H05J 109.5 . . ? C04L C05A H05K 109.5 . . ? C04L C05A H05L 109.5 . . ? H05J C05A H05K 109.5 . . ? H05J C05A H05L 109.5 . . ? H05K C05A H05L 109.5 . . ? C12 C13 H13 118.6 . . ? C14 C13 C12 122.8(8) . . ? C14 C13 H13 118.6 . . ? C04J C05C H05M 109.5 . . ? C04J C05C H05N 109.5 . . ? C04J C05C H05O 109.5 . . ? H05M C05C H05N 109.5 . . ? H05M C05C H05O 109.5 . . ? H05N C05C H05O 109.5 . . ? C53 C52 H52A 109.5 . . ? C53 C52 H52B 109.5 . . ? C53 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C04K C05E H05P 109.5 . . ? C04K C05E H05Q 109.5 . . ? C04K C05E H05R 109.5 . . ? H05P C05E H05Q 109.5 . . ? H05P C05E H05R 109.5 . . ? H05Q C05E H05R 109.5 . . ? C23 C24 C20 116.6(6) . . ? C23 C24 C27 120.4(8) . . ? C20 C24 C27 122.8(8) . . ? C04L C05G H05S 109.5 . . ? C04L C05G H05T 109.5 . . ? C04L C05G H05U 109.5 . . ? H05S C05G H05T 109.5 . . ? H05S C05G H05U 109.5 . . ? H05T C05G H05U 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? N05P C05I C055 176.1(11) . . ? C03Z C106 C97 104.7(7) . . ? C107 C106 C03Z 111.1(8) . . ? C107 C106 C97 102.9(9) . . ? C101 C106 C03Z 113.0(7) . . ? C101 C106 C97 102.7(8) . . ? C101 C106 C107 120.1(9) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C051 C05L H05V 109.5 . . ? C051 C05L H05W 109.5 . . ? C051 C05L H05X 109.5 . . ? H05V C05L H05W 109.5 . . ? H05V C05L H05X 109.5 . . ? H05W C05L H05X 109.5 . . ? C15 C14 C87 123.2(8) . . ? C13 C14 C15 116.5(7) . . ? C13 C14 C87 120.3(10) . . ? C65 C62 C60 107.1(8) . . ? C65 C62 C63 101.3(9) . . ? C61 C62 C65 110.2(8) . . ? C61 C62 C60 99.8(9) . . ? C61 C62 C63 83.0(12) . . ? C60 C62 C63 148.4(10) . . ? C64 C62 C65 116.4(9) . . ? C64 C62 C61 125.3(10) . . ? C64 C62 C60 92.7(11) . . ? C14 C87 C88 107.0(8) . . ? C85 C87 C14 102.6(10) . . ? C85 C87 C88 112.1(10) . . ? C86 C87 C14 114.9(9) . . ? C86 C87 C85 106.9(10) . . ? C86 C87 C88 113.0(11) . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32B 109.5 . . ? C29 C32 H32C 109.5 . . ? C35 C29 C31 107.3(9) . . ? C30 C29 C35 114.4(6) . . ? C30 C29 C31 99.1(8) . . ? C32 C29 C35 115.2(6) . . ? C32 C29 C30 118.9(8) . . ? C32 C29 C31 98.2(10) . . ? C056 C05S H05Y 109.5 . . ? C056 C05S HB 109.5 . . ? C056 C05S HC 109.5 . . ? H05Y C05S HB 109.5 . . ? H05Y C05S HC 109.5 . . ? HB C05S HC 109.5 . . ? C052 C05T H05Z 109.5 . . ? C052 C05T HD 109.5 . . ? C052 C05T HE 109.5 . . ? H05Z C05T HD 109.5 . . ? H05Z C05T HE 109.5 . . ? HD C05T HE 109.5 . . ? C04L C05U H05 109.5 . . ? C04L C05U HF 109.5 . . ? C04L C05U HG 109.5 . . ? H05 C05U HF 109.5 . . ? H05 C05U HG 109.5 . . ? HF C05U HG 109.5 . . ? C81 C94 C102 108.1(9) . . ? C81 C94 C91 96.4(8) . . ? C104 C94 C81 118.7(11) . . ? C104 C94 C102 113.3(14) . . ? C104 C94 C105 115.7(14) . . ? C105 C94 C81 109.3(10) . . ? C105 C94 C102 87.1(8) . . ? C96 C94 C81 113.4(12) . . ? C96 C94 C91 97.0(15) . . ? C96 C94 C98 129.1(14) . . ? C98 C94 C81 113.3(9) . . ? C98 C94 C91 96.8(13) . . ? C04J C05W H1 109.5 . . ? C04J C05W HH 109.5 . . ? C04J C05W HI 109.5 . . ? H1 C05W HH 109.5 . . ? H1 C05W HI 109.5 . . ? HH C05W HI 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? C74 C56 C59 112.0(8) . . ? C58 C56 C74 109.4(9) . . ? C58 C56 C57 109.9(10) . . ? C58 C56 C59 111.2(10) . . ? C57 C56 C74 112.2(9) . . ? C57 C56 C59 101.9(10) . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C42 C41 H41A 109.5 . . ? C42 C41 H41B 109.5 . . ? C42 C41 H41C 109.5 . . ? C87 C85 H85A 109.5 . . ? C87 C85 H85B 109.5 . . ? C87 C85 H85C 109.5 . . ? H85A C85 H85B 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C106 C97 H97A 109.5 . . ? C106 C97 H97B 109.5 . . ? C106 C97 H97C 109.5 . . ? H97A C97 H97B 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C62 C61 H61A 109.5 . . ? C62 C61 H61B 109.5 . . ? C62 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C44 C43 H43A 109.5 . . ? C44 C43 H43B 109.5 . . ? C44 C43 H43C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? O03G C42 C41 120.6(9) . . ? O03G C42 C40 99.9(12) . . ? C41 C42 C40 138.3(11) . . ? C052 C95 H95A 109.5 . . ? C052 C95 H95B 109.5 . . ? C052 C95 H95C 109.5 . . ? H95A C95 H95B 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C106 C107 H10A 109.5 . . ? C106 C107 H10B 109.5 . . ? C106 C107 H10C 109.5 . . ? H10A C107 H10B 109.5 . . ? H10A C107 H10C 109.5 . . ? H10B C107 H10C 109.5 . . ? C110 C99 H99A 109.5 . . ? C110 C99 H99B 109.5 . . ? C110 C99 H99C 109.5 . . ? H99A C99 H99B 109.5 . . ? H99A C99 H99C 109.5 . . ? H99B C99 H99C 109.5 . . ? C56 C59 H59A 109.5 . . ? C56 C59 H59B 109.5 . . ? C56 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C24 C27 C25 110.5(11) . . ? C28 C27 C24 116.5(9) . . ? C28 C27 C25 122.9(11) . . ? C28 C27 C26 102.7(14) . . ? C26 C27 C24 107.8(11) . . ? C26 C27 C25 91.7(13) . . ? C87 C86 H86A 109.5 . . ? C87 C86 H86B 109.5 . . ? C87 C86 H86C 109.5 . . ? H86A C86 H86B 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C87 C88 H88A 109.5 . . ? C87 C88 H88B 109.5 . . ? C87 C88 H88C 109.5 . . ? H88A C88 H88B 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C052 C109 H10D 109.5 . . ? C052 C109 H10E 109.5 . . ? C052 C109 H10F 109.5 . . ? H10D C109 H10E 109.5 . . ? H10D C109 H10F 109.5 . . ? H10E C109 H10F 109.5 . . ? C106 C101 H10G 113.9 . . ? C106 C101 H10H 106.1 . . ? C106 C101 H10I 108.4 . . ? H10G C101 H10H 109.5 . . ? H10G C101 H10I 109.5 . . ? H10H C101 H10I 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C62 C60 H60A 109.5 . . ? C62 C60 H60B 109.5 . . ? C62 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C62 C64 H64A 109.5 . . ? C62 C64 H64B 109.5 . . ? C62 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? O7 C44 C43 124.9(11) . . ? O7 C44 C45 94.8(9) . . ? O7 C44 C31A 119.2(11) . . ? C43 C44 C45 116.1(11) . . ? C31A C44 C43 108.0(10) . . ? C42 C40 H40A 109.5 . . ? C42 C40 H40B 109.5 . . ? C42 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C27 C25 H25A 109.5 . . ? C27 C25 H25B 109.5 . . ? C27 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 H26A 109.5 . . ? C27 C26 H26B 109.5 . . ? C27 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C04E C108 H10J 109.5 . . ? C04E C108 H10K 109.5 . . ? C04E C108 H10L 109.5 . . ? H10J C108 H10K 109.5 . . ? H10J C108 H10L 109.5 . . ? H10K C108 H10L 109.5 . . ? C04E C92 H92A 109.5 . . ? C04E C92 H92B 109.5 . . ? C04E C92 H92C 109.5 . . ? H92A C92 H92B 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C04E C103 H10M 109.5 . . ? C04E C103 H10N 109.5 . . ? C04E C103 H10O 109.5 . . ? H10M C103 H10N 109.5 . . ? H10M C103 H10O 109.5 . . ? H10N C103 H10O 109.5 . . ? C04E C93 H93A 109.5 . . ? C04E C93 H93B 109.5 . . ? C04E C93 H93C 109.5 . . ? H93A C93 H93B 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C04E C89 H89A 109.5 . . ? C04E C89 H89B 109.5 . . ? C04E C89 H89C 109.5 . . ? H89A C89 H89B 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? C04E C90 H90A 109.5 . . ? C04E C90 H90B 109.5 . . ? C04E C90 H90C 109.5 . . ? H90A C90 H90B 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? C62 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? C62 C63 H63C 109.5 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C22 C100 H10P 108.5 . . ? C22 C100 H10Q 108.5 . . ? C36 C100 C22 115.2(4) . . ? C36 C100 H10P 108.5 . . ? C36 C100 H10Q 108.5 . . ? H10P C100 H10Q 107.5 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C052 C10A H10R 109.5 . . ? C052 C10A H10S 109.5 . . ? C052 C10A H10T 109.5 . . ? H10R C10A H10S 109.5 . . ? H10R C10A H10T 109.5 . . ? H10S C10A H10T 109.5 . . ? C94 C104 H10U 109.5 . . ? C94 C104 H10V 109.5 . . ? C94 C104 H10W 109.5 . . ? H10U C104 H10V 109.5 . . ? H10U C104 H10W 109.5 . . ? H10V C104 H10W 109.5 . . ? C94 C102 H10X 109.5 . . ? C94 C102 H10Y 109.5 . . ? C94 C102 HJ 109.5 . . ? H10X C102 H10Y 109.5 . . ? H10X C102 HJ 109.5 . . ? H10Y C102 HJ 109.5 . . ? C94 C105 H10Z 109.5 . . ? C94 C105 HK 109.5 . . ? C94 C105 HL 109.5 . . ? H10Z C105 HK 109.5 . . ? H10Z C105 HL 109.5 . . ? HK C105 HL 109.5 . . ? C94 C96 H96A 109.5 . . ? C94 C96 H96B 109.5 . . ? C94 C96 H96C 109.5 . . ? H96A C96 H96B 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C94 C91 H91A 109.5 . . ? C94 C91 H91B 109.5 . . ? C94 C91 H91C 109.5 . . ? H91A C91 H91B 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C94 C98 H98A 109.5 . . ? C94 C98 H98B 109.5 . . ? C94 C98 H98C 109.5 . . ? H98A C98 H98B 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? C44 C31A H31D 109.5 . . ? C44 C31A H31E 109.5 . . ? C44 C31A H31F 109.5 . . ? H31D C31A H31E 109.5 . . ? H31D C31A H31F 109.5 . . ? H31E C31A H31F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti1 Ti2 O00S C043 -41.3(9) . . . . ? Ti1 Ti2 O00T C02T -119.1(4) . . . . ? Ti1 O009 C014 O009 177.4(2) . . . 2_656 ? Ti1 O009 C014 C012 -2.6(2) . . . . ? Ti1 O00B C012 O00B -178.9(2) 2_656 . . 2_656 ? Ti1 O00B C012 C014 1.1(2) 2_656 . . . ? Ti1 O00C C84 C01M 101.3(5) . . . . ? Ti1 O00C C84 C78 -78.8(6) . . . . ? Ti1 O00H C77 C76 121.7(5) . . . . ? Ti1 O00H C77 C72 -60.3(7) . . . . ? Ti1 O00W C70 C66 -77.5(6) . . . . ? Ti1 O00W C70 C69 98.6(6) . . . . ? Ti4 Ti3 O010 C49 49.7(8) . . . . ? Ti4 O00D C01C C01J 111.9(5) . . . . ? Ti4 O00D C01C C02E -66.5(6) . . . . ? Ti4 O00E C019 O00I 178.3(3) . . . . ? Ti4 O00E C019 C01A -0.2(4) . . . . ? Ti4 O00F C01A O00L -178.9(3) . . . . ? Ti4 O00F C01A C019 0.1(4) . . . . ? Ti4 O00K C01Z C01P 110.4(5) . . . . ? Ti4 O00K C01Z C031 -70.0(7) . . . . ? Ti4 O00Z C02M C035 98.0(6) . . . . ? Ti4 O00Z C02M C037 -79.2(6) . . . . ? Ti5 Ti6 O015 C02Z -119.3(5) . . . . ? Ti5 Ti6 O01B C04W -43.2(13) . . . . ? Ti5 O00I C019 O00E 179.5(3) . . . . ? Ti5 O00I C019 C01A -2.1(4) . . . . ? Ti5 O00L C01A O00F -179.7(4) . . . . ? Ti5 O00L C01A C019 1.3(4) . . . . ? Ti5 O3 C01T C023 102.6(5) . . . . ? Ti5 O3 C01T C026 -76.2(7) . . . . ? Ti5 O00O C01Q C01H 117.8(5) . . . . ? Ti5 O00O C01Q C02L -65.4(7) . . . . ? Ti5 O00P C01O C01R -77.6(6) . . . . ? Ti5 O00P C01O C02Q 98.6(6) . . . . ? Ti2 Ti1 O00A Ti3 -149.6(4) . . . . ? Ti2 Ti1 O00H C77 -89.1(5) . . . . ? Ti2 Ti1 O00W C70 -121.7(5) . . . . ? Ti2 Ti3 O010 C49 -115.2(7) . . . . ? Ti2 O00C C84 C01M -82.0(5) . . . . ? Ti2 O00C C84 C78 97.9(5) . . . . ? Ti2 O00S C043 C83 132.2(7) . . . . ? Ti2 O00S C043 C04O -101.5(9) . . . . ? Ti2 O00T C02T C036 -98.6(6) . . . . ? Ti2 O00T C02T C03B 83.7(6) . . . . ? Ti2 O4 C02J O2 -15.5(9) . . . . ? Ti2 O4 C02J C04I 163.0(4) . . . . ? Ti3 Ti4 O00G Ti2 -149.7(4) . . . . ? Ti3 Ti4 O00K C01Z -93.8(4) . . . . ? Ti3 Ti4 O00Z C02M -123.2(5) . . . . ? Ti3 Ti2 O00S C043 76.9(8) . . . . ? Ti3 Ti2 O00T C02T 167.0(4) . . . . ? Ti3 O00D C01C C01J -72.8(6) . . . . ? Ti3 O00D C01C C02E 108.8(5) . . . . ? Ti3 O2 C02J O4 3.8(8) . . . . ? Ti3 O2 C02J C04I -174.8(4) . . . . ? Ti3 O010 C49 C50 -59.2(10) . . . . ? Ti3 O010 C49 C48 121.1(7) . . . . ? Ti3 O7 C44 C43 137.6(17) . . . . ? Ti3 O7 C44 C45 -96(2) . . . . ? Ti3 O7 C44 C31A -8(3) . . . . ? Ti8 Ti7 O02K C110 -61.6(7) . . . . ? Ti8 Ti7 O1 C37 24.7(19) . . . . ? Ti8 O00J C01D O00J 175.6(2) . . . 2_656 ? Ti8 O00J C01D C017 -4.4(2) . . . . ? Ti8 O00Q C8 C7 114.2(5) . . . . ? Ti8 O00Q C8 C9 -68.8(7) . . . . ? Ti8 O00R C017 O00R -176.4(2) . . . 2_656 ? Ti8 O00R C017 C01D 3.6(2) . . . . ? Ti8 O00V C21 C22 107.9(5) . . . . ? Ti8 O00V C21 C19 -73.1(7) . . . . ? Ti8 O011 C17 C16 99.6(8) . . . . ? Ti8 O011 C17 C12 -77.5(8) . . . . ? Ti6 Ti5 O00M Ti7 -151.2(5) . . . . ? Ti6 Ti5 O00O C01Q -94.4(4) . . . . ? Ti6 Ti5 O00P C01O -119.3(4) . . . . ? Ti6 Ti7 O02K C110 9.1(7) . . . . ? Ti6 Ti7 O1 C37 -105.0(17) . . . . ? Ti6 O3 C01T C023 -80.2(6) . . . . ? Ti6 O3 C01T C026 101.1(5) . . . . ? Ti6 O015 C02Z C020 83.9(7) . . . . ? Ti6 O015 C02Z C02G -103.2(6) . . . . ? Ti6 O016 C110 Ti7 -9.3(6) . . . . ? Ti6 O016 C110 O02K -6.1(14) . . . . ? Ti6 O016 C110 C99 158.7(6) . . . . ? Ti6 O01B C04W C04T -101.7(13) . . . . ? Ti6 O01B C04W C059 133.7(11) . . . . ? Ti7 Ti8 O00Q C8 -96.4(5) . . . . ? Ti7 Ti8 O00Y Ti6 -147.7(5) . . . . ? Ti7 Ti8 O011 C17 -123.4(6) . . . . ? Ti7 Ti6 O015 C02Z 165.7(5) . . . . ? Ti7 Ti6 O01B C04W 74.4(13) . . . . ? Ti7 O00V C21 C22 -75.0(6) . . . . ? Ti7 O00V C21 C19 104.0(6) . . . . ? Ti7 O02K C110 O016 -5.4(14) . . . . ? Ti7 O02K C110 C99 -170.0(7) . . . . ? Ti7 O1 C37 C38 139.6(15) . . . . ? Ti7 O1 C37 C36 -46(2) . . . . ? Ti7 O03G C42 C41 -16(2) . . . . ? Ti7 O03G C42 C40 174.0(11) . . . . ? O009 Ti1 O00A Ti2 -91.23(14) . . . . ? O009 Ti1 O00A Ti3 119.1(3) . . . . ? O009 Ti1 O00H C77 -173.6(5) . . . . ? O009 Ti1 O00W C70 -0.6(9) . . . . ? O00A Ti1 O00H C77 -87.5(5) . . . . ? O00A Ti1 O00W C70 -161.1(5) . . . . ? O00A Ti2 O00S C043 7.7(11) . . . . ? O00A Ti2 O00T C02T -153.9(4) . . . . ? O00A Ti3 O010 C49 -113.7(8) . . . . ? O00B Ti1 O00A Ti2 -41.2(4) 2_656 . . . ? O00B Ti1 O00A Ti3 169.1(3) 2_656 . . . ? O00B Ti1 O00H C77 109.4(5) 2_656 . . . ? O00B Ti1 O00W C70 -1.5(5) 2_656 . . . ? O00B C012 C014 O009 -179.0(2) 2_656 . . 2_656 ? O00B C012 C014 O009 1.0(2) 2_656 . . . ? O00B C012 C014 O009 1.0(2) . . . 2_656 ? O00B C012 C014 O009 -179.0(2) . . . . ? O00C Ti1 O00A Ti2 0.87(13) . . . . ? O00C Ti1 O00A Ti3 -148.8(4) . . . . ? O00C Ti1 O00W C70 -86.1(5) . . . . ? O00C Ti2 O00S C043 -58.0(8) . . . . ? O00C Ti2 O00T C02T -79.5(5) . . . . ? O00C C84 C01M C02A 0.5(7) . . . . ? O00C C84 C01M C82 -179.8(5) . . . . ? O00C C84 C78 C79 -1.1(8) . . . . ? O00C C84 C78 C80 179.3(5) . . . . ? O00D Ti4 O00G Ti2 -137.4(4) . . . . ? O00D Ti4 O00G Ti3 12.31(14) . . . . ? O00D Ti4 O00Z C02M -86.1(5) . . . . ? O00D Ti3 O010 C49 73.0(8) . . . . ? O00D C01C C01J C018 1.6(7) . . . . ? O00D C01C C01J C02R -178.8(5) . . . . ? O00D C01C C02E C03D -4.5(8) . . . . ? O00D C01C C02E C03X 179.2(5) . . . . ? O00E Ti4 O00G Ti2 135.2(3) . . . . ? O00E Ti4 O00G Ti3 -75.06(15) . . . . ? O00E Ti4 O00K C01Z -166.8(4) . . . . ? O00E Ti4 O00Z C02M 5.2(9) . . . . ? O00E C019 C01A O00F 0.1(5) . . . . ? O00E C019 C01A O00L 179.2(4) . . . . ? O00F Ti4 O00G Ti2 -162.6(3) . . . . ? O00F Ti4 O00G Ti3 -12.8(4) . . . . ? O00F Ti4 O00K C01Z 116.3(4) . . . . ? O00F Ti4 O00Z C02M -3.7(5) . . . . ? O00G Ti4 O00K C01Z -75.8(4) . . . . ? O00G Ti4 O00Z C02M -162.4(5) . . . . ? O00G Ti2 O00S C043 110.9(8) . . . . ? O00G Ti2 O00T C02T 129.8(5) . . . . ? O00G Ti3 O010 C49 13.5(12) . . . . ? O00H Ti1 O00A Ti2 -178.43(14) . . . . ? O00H Ti1 O00A Ti3 31.9(4) . . . . ? O00H Ti1 O00W C70 94.4(5) . . . . ? O00H C77 C72 C71 -11.7(9) . . . . ? O00H C77 C72 C73 -179.8(6) . . . . ? O00I Ti5 O00M Ti6 -86.70(16) . . . . ? O00I Ti5 O00M Ti7 122.1(4) . . . . ? O00I Ti5 O00O C01Q -173.9(4) . . . . ? O00I Ti5 O00P C01O 5.2(8) . . . . ? O00I C019 C01A O00F -178.6(4) . . . . ? O00I C019 C01A O00L 0.5(5) . . . . ? O00J Ti8 O00Q C8 -169.7(5) . . . . ? O00J Ti8 O00Y Ti6 133.4(3) . . . . ? O00J Ti8 O00Y Ti7 -78.87(16) . . . . ? O00J Ti8 O011 C17 6.6(10) . . . . ? O00K Ti4 O00G Ti2 49.1(4) . . . . ? O00K Ti4 O00G Ti3 -161.19(15) . . . . ? O00K Ti4 O00Z C02M 91.6(5) . . . . ? O00K C01Z C031 C03I -9.4(9) . . . . ? O00K C01Z C031 C040 177.3(5) . . . . ? O00L Ti5 O00M Ti6 -33.3(4) . . . . ? O00L Ti5 O00M Ti7 175.5(3) . . . . ? O00L Ti5 O00O C01Q 109.3(4) . . . . ? O00L Ti5 O00P C01O -0.3(4) . . . . ? O00M Ti5 O00O C01Q -87.1(4) . . . . ? O00M Ti5 O00P C01O -158.9(4) . . . . ? O00M Ti6 O015 C02Z -153.5(5) . . . . ? O00M Ti6 O01B C04W 11.6(16) . . . . ? O00M Ti7 O02K C110 52.0(7) . . . . ? O00M Ti7 O1 C37 -121.9(17) . . . . ? O3 Ti5 O00M Ti6 4.91(15) . . . . ? O3 Ti5 O00M Ti7 -146.3(4) . . . . ? O3 Ti5 O00P C01O -84.1(5) . . . . ? O3 Ti6 O015 C02Z -79.7(5) . . . . ? O3 Ti6 O01B C04W -58.1(12) . . . . ? O3 C01T C023 C024 -1.5(7) . . . . ? O3 C01T C023 C03P 176.7(5) . . . . ? O3 C01T C026 C030 3.5(8) . . . . ? O3 C01T C026 C047 -176.4(5) . . . . ? O00O Ti5 O00M Ti6 -172.72(15) . . . . ? O00O Ti5 O00M Ti7 36.1(4) . . . . ? O00O Ti5 O00P C01O 95.6(5) . . . . ? O00O C01Q C02L C029 -9.4(8) . . . . ? O00O C01Q C02L C02S 178.6(5) . . . . ? O00P Ti5 O00M Ti6 89.35(18) . . . . ? O00P Ti5 O00M Ti7 -61.9(4) . . . . ? O00P Ti5 O00O C01Q 20.7(4) . . . . ? O00P C01O C01R C01S 179.1(4) . . . . ? O00P C01O C01R C029 9.7(7) . . . . ? O00P C01O C02Q C02P -179.2(5) . . . . ? O00P C01O C02Q C030 -2.9(7) . . . . ? O00Q Ti8 O00Y Ti6 48.9(4) . . . . ? O00Q Ti8 O00Y Ti7 -163.32(16) . . . . ? O00Q Ti8 O011 C17 91.0(6) . . . . ? O00Q C8 C9 C10 -178.6(5) . . . . ? O00Q C8 C9 C11 -5.8(9) . . . . ? O00R Ti8 O00Q C8 113.4(5) . . . . ? O00R Ti8 O00Y Ti6 -167.4(3) . . . . ? O00R Ti8 O00Y Ti7 -19.7(5) . . . . ? O00R Ti8 O011 C17 -3.1(6) . . . . ? O00R C017 C01D O00J 0.5(2) 2_656 . . 2_656 ? O00R C017 C01D O00J 0.5(2) . . . . ? O00R C017 C01D O00J -179.5(2) 2_656 . . . ? O00R C017 C01D O00J -179.5(2) . . . 2_656 ? O00S Ti2 O00T C02T 19.4(5) . . . . ? O00T Ti2 O00S C043 -153.0(8) . . . . ? O00T C02T C036 C021 2.1(7) . . . . ? O00T C02T C036 C03U -175.8(5) . . . . ? O00T C02T C03B C02A -1.4(8) . . . . ? O00T C02T C03B C02O 177.5(5) . . . . ? O4 Ti2 O00S C043 28.0(8) . . . . ? O00V Ti8 O00Y Ti6 -137.7(4) . . . . ? O00V Ti8 O00Y Ti7 10.05(16) . . . . ? O00V Ti8 O011 C17 -86.6(6) . . . . ? O00V Ti7 O02K C110 -100.4(7) . . . . ? O00V Ti7 O1 C37 54.9(18) . . . . ? O00V C21 C19 C18 2.5(10) . . . . ? O00V C21 C19 C20 -179.3(6) . . . . ? O00W Ti1 O00A Ti2 84.14(16) . . . . ? O00W Ti1 O00A Ti3 -65.5(4) . . . . ? O00W Ti1 O00H C77 20.4(5) . . . . ? O2 Ti3 O010 C49 158.8(8) . . . . ? O00Y Ti8 O00Q C8 -80.3(5) . . . . ? O00Y Ti8 O011 C17 -162.6(6) . . . . ? O00Y Ti6 O015 C02Z 129.4(5) . . . . ? O00Y Ti6 O01B C04W 109.0(12) . . . . ? O00Y Ti7 O02K C110 -26.2(7) . . . . ? O00Y Ti7 O1 C37 -17(2) . . . . ? O00Z Ti4 O00G Ti2 -48.0(4) . . . . ? O00Z Ti4 O00G Ti3 101.73(16) . . . . ? O00Z Ti4 O00K C01Z 28.4(4) . . . . ? O00Z C02M C035 C032 179.9(5) . . . . ? O00Z C02M C035 C03D -3.0(7) . . . . ? O00Z C02M C037 C03A -178.6(5) . . . . ? O00Z C02M C037 C03I 10.7(8) . . . . ? O010 C49 C48 C47 169.0(5) . . . . ? O010 C49 C48 C02W -13.9(8) . . . . ? O011 Ti8 O00Q C8 25.0(5) . . . . ? O011 Ti8 O00Y Ti6 -49.3(4) . . . . ? O011 Ti8 O00Y Ti7 98.40(18) . . . . ? O011 C17 C16 C18 -4.9(10) . . . . ? O011 C17 C16 C15 178.1(7) . . . . ? O011 C17 C12 C11 12.0(11) . . . . ? O011 C17 C12 C13 -179.6(7) . . . . ? O7 Ti3 O010 C49 -25.9(8) . . . . ? O015 Ti6 O01B C04W -154.3(12) . . . . ? O016 Ti6 O015 C02Z 30.3(14) . . . . ? O016 Ti6 O01B C04W 27.3(12) . . . . ? C018 C50 C49 O010 14.4(8) . . . . ? C018 C50 C49 C48 -165.8(5) . . . . ? C018 C50 C51 C46 174.5(5) . . . . ? C018 C01J C02R C048 180.0(5) . . . . ? O01B Ti6 O015 C02Z 21.4(5) . . . . ? C01C C01J C02R C048 0.3(8) . . . . ? C01C C02E C03D C035 97.7(6) . . . . ? C01C C02E C03X C048 -1.3(9) . . . . ? C50 C018 C01J C01C 103.0(5) . . . . ? C50 C018 C01J C02R -76.7(6) . . . . ? C50 C49 C48 C47 -10.8(8) . . . . ? C50 C49 C48 C02W 166.3(5) . . . . ? C50 C51 C46 C47 -6.0(8) . . . . ? C50 C51 C46 C53 177.3(6) . . . . ? C01F C7 C8 O00Q 3.3(8) . . . . ? C01F C7 C8 C9 -173.6(5) . . . . ? C01F C7 C6 C5 173.7(5) . . . . ? C01F C02G C02Z O015 5.1(8) . . . . ? C01F C02G C02Z C020 177.7(5) . . . . ? C01F C02G C03F C03Z -177.5(6) . . . . ? C49 C50 C51 C46 -3.0(8) . . . . ? C49 C48 C47 C46 1.2(9) . . . . ? C49 C48 C02W C76 88.0(6) . . . . ? C01H C01Q C02L C029 167.2(5) . . . . ? C01H C01Q C02L C02S -4.7(9) . . . . ? C01H C02B C03T C02S -0.9(11) . . . . ? C01H C02B C03T C052 -178.1(7) . . . . ? C51 C50 C49 O010 -168.1(5) . . . . ? C51 C50 C49 C48 11.6(8) . . . . ? C51 C46 C53 C55 115.4(7) . . . . ? C51 C46 C53 C52 -2.7(11) . . . . ? C51 C46 C53 C54 -126.4(7) . . . . ? C01J C018 C50 C49 -77.5(6) . . . . ? C01J C018 C50 C51 105.1(5) . . . . ? C01J C01C C02E C03D 177.1(5) . . . . ? C01J C01C C02E C03X 0.9(8) . . . . ? C01J C02R C048 C03X -0.6(9) . . . . ? C01J C02R C048 C051 -179.9(6) . . . . ? C7 C01F C02G C02Z 101.9(6) . . . . ? C7 C01F C02G C03F -80.6(6) . . . . ? C7 C8 C9 C10 -1.7(9) . . . . ? C7 C8 C9 C11 171.1(6) . . . . ? C7 C6 C5 C10 1.4(8) . . . . ? C7 C6 C5 C1 -177.6(5) . . . . ? C84 C01M C02A C03B 96.0(6) . . . . ? C84 C01M C82 C81 -0.8(9) . . . . ? C84 C78 C79 C69 95.3(6) . . . . ? C84 C78 C80 C81 1.8(10) . . . . ? C01M C84 C78 C79 178.9(5) . . . . ? C01M C84 C78 C80 -0.7(8) . . . . ? C01M C02A C03B C02O 88.5(6) . . . . ? C01M C02A C03B C02T -92.5(6) . . . . ? C01M C82 C81 C80 1.7(11) . . . . ? C01M C82 C81 C94 -173.8(8) . . . . ? C8 C7 C6 C5 -1.8(8) . . . . ? C8 C9 C11 C12 94.5(8) . . . . ? C01O C01R C01S C03H -0.5(8) . . . . ? C01O C01R C029 C02L -56.6(7) . . . . ? C01O C02Q C030 C026 -88.8(6) . . . . ? C01P C01Z C031 C03I 170.2(6) . . . . ? C01P C01Z C031 C040 -3.0(9) . . . . ? C01P C021 C036 C02T 102.1(6) . . . . ? C01P C021 C036 C03U -80.1(6) . . . . ? C01P C039 C04F C040 -3.3(11) . . . . ? C01P C039 C04F C04K 176.6(6) . . . . ? C01Q C01H C39 C38 -145.3(5) . . . . ? C01Q C01H C02B C03T -2.7(10) . . . . ? C01Q C02L C02S C03T 0.9(10) . . . . ? C01R C01O C02Q C02P -3.1(8) . . . . ? C01R C01O C02Q C030 173.2(5) . . . . ? C01R C01S C03H C02P -1.7(8) . . . . ? C01R C01S C03H C04J 178.9(5) . . . . ? C01R C029 C02L C01Q 97.5(6) . . . . ? C01R C029 C02L C02S -90.6(7) . . . . ? C01S C01R C029 C02L 134.1(5) . . . . ? C01S C03H C04J C053 52.5(8) . . . . ? C01S C03H C04J C05C -68.5(8) . . . . ? C01S C03H C04J C05W 175.1(7) . . . . ? C01T C023 C024 C020 100.4(6) . . . . ? C01T C023 C03P C04N 1.4(9) . . . . ? C01T C026 C030 C02Q 90.0(7) . . . . ? C01T C026 C047 C04N -2.3(9) . . . . ? C38 C33 C35 C34 5.7(10) . . . . ? C38 C33 C35 C29 -176.3(7) . . . . ? C76 C77 C72 C71 166.3(6) . . . . ? C76 C77 C72 C73 -1.8(10) . . . . ? C76 C75 C74 C73 3.5(15) . . . . ? C76 C75 C74 C56 -172.5(9) . . . . ? C66 C71 C72 C77 98.8(7) . . . . ? C66 C71 C72 C73 -93.6(8) . . . . ? C66 C67 C65 C68 -0.8(9) . . . . ? C66 C67 C65 C62 176.7(7) . . . . ? C77 C76 C02W C48 -143.5(5) . . . . ? C77 C76 C75 C74 -5.1(12) . . . . ? C77 C72 C73 C74 0.3(14) . . . . ? C22 C21 C19 C18 -178.6(6) . . . . ? C22 C21 C19 C20 -0.3(10) . . . . ? C22 C23 C24 C20 -0.2(13) . . . . ? C22 C23 C24 C27 -175.8(10) . . . . ? C01Z C01P C021 C036 -146.2(5) . . . . ? C01Z C01P C039 C04F -0.3(10) . . . . ? C01Z C031 C03I C037 97.9(7) . . . . ? C01Z C031 C040 C04F -0.8(10) . . . . ? C020 C03N C03Z C03F 0.4(10) . . . . ? C020 C03N C03Z C106 179.8(7) . . . . ? C021 C01P C01Z O00K 6.4(8) . . . . ? C021 C01P C01Z C031 -173.2(6) . . . . ? C021 C01P C039 C04F 176.4(6) . . . . ? C021 C036 C03U C03O 178.8(5) . . . . ? C48 C47 C46 C51 7.0(9) . . . . ? C48 C47 C46 C53 -176.2(6) . . . . ? C023 C01T C026 C030 -175.2(5) . . . . ? C023 C01T C026 C047 4.9(8) . . . . ? C023 C03P C04N C047 1.1(11) . . . . ? C023 C03P C04N C056 -170.8(7) . . . . ? C024 C020 C02Z O015 -5.1(8) . . . . ? C024 C020 C02Z C02G -177.9(5) . . . . ? C024 C020 C03N C03Z 177.6(6) . . . . ? C024 C023 C03P C04N 179.7(6) . . . . ? C47 C48 C02W C76 -95.0(6) . . . . ? C47 C46 C53 C55 -61.2(8) . . . . ? C47 C46 C53 C52 -179.3(7) . . . . ? C47 C46 C53 C54 56.9(9) . . . . ? C026 C01T C023 C024 177.2(5) . . . . ? C026 C01T C023 C03P -4.5(8) . . . . ? C026 C047 C04N C03P -0.7(10) . . . . ? C026 C047 C04N C056 170.9(7) . . . . ? C69 C68 C65 C67 0.6(10) . . . . ? C69 C68 C65 C62 -176.9(7) . . . . ? C39 C01H C01Q O00O 8.8(7) . . . . ? C39 C01H C01Q C02L -168.0(5) . . . . ? C39 C01H C02B C03T 170.8(6) . . . . ? C39 C38 C33 C35 -173.7(6) . . . . ? C39 C38 C37 C36 167.9(5) . . . . ? C39 C38 C37 O1 -17.7(9) . . . . ? C029 C01R C01S C03H 169.4(5) . . . . ? C029 C02L C02S C03T -171.4(6) . . . . ? C02A C01M C82 C81 179.0(6) . . . . ? C02B C01H C01Q O00O -177.6(5) . . . . ? C02B C01H C01Q C02L 5.6(8) . . . . ? C02B C01H C39 C38 41.4(7) . . . . ? C02B C03T C052 C05T -152.1(9) . . . . ? C02B C03T C052 C95 9.7(15) . . . . ? C02B C03T C052 C109 108.2(9) . . . . ? C02B C03T C052 C10A -58.1(13) . . . . ? C36 C34 C35 C33 -6.1(10) . . . . ? C36 C34 C35 C29 175.8(7) . . . . ? C02E C01C C01J C018 179.9(5) . . . . ? C02E C01C C01J C02R -0.4(8) . . . . ? C02E C03X C048 C02R 1.2(9) . . . . ? C02E C03X C048 C051 -179.5(6) . . . . ? C70 C66 C71 C72 -60.4(7) . . . . ? C70 C66 C67 C65 -2.7(9) . . . . ? C70 C69 C79 C78 -84.8(6) . . . . ? C70 C69 C68 C65 3.0(9) . . . . ? C02G C01F C7 C8 -142.5(5) . . . . ? C02G C01F C7 C6 42.0(7) . . . . ? C02G C03F C03Z C03N -0.4(11) . . . . ? C02G C03F C03Z C106 -179.8(7) . . . . ? C21 C22 C23 C24 0.8(11) . . . . ? C21 C22 C100 C36 99.9(6) . . . . ? C21 C19 C18 C16 93.8(9) . . . . ? C21 C19 C20 C24 0.9(13) . . . . ? C6 C7 C8 O00Q 178.9(5) . . . . ? C6 C7 C8 C9 2.0(8) . . . . ? C6 C5 C10 C9 -1.2(9) . . . . ? C6 C5 C1 C2 120.8(7) . . . . ? C6 C5 C1 C3 0.3(9) . . . . ? C6 C5 C1 C4 -123.8(7) . . . . ? O02K Ti7 O1 C37 143.1(17) . . . . ? C02L C02S C03T C02B 1.8(11) . . . . ? C02L C02S C03T C052 178.9(7) . . . . ? C02M C035 C03D C02E -88.2(6) . . . . ? C02M C037 C03A C03Q -1.9(9) . . . . ? C02M C037 C03I C031 -57.4(7) . . . . ? C71 C66 C70 O00W 10.6(7) . . . . ? C71 C66 C70 C69 -165.4(5) . . . . ? C71 C66 C67 C65 169.3(6) . . . . ? C71 C72 C73 C74 -168.0(9) . . . . ? C02O C03O C03U C036 2.8(9) . . . . ? C02O C03O C04E C108 52.8(13) . . . . ? C02O C03O C04E C92 -177.3(11) . . . . ? C02O C03O C04E C103 -64.8(12) . . . . ? C02O C03O C04E C93 11.2(13) . . . . ? C02O C03O C04E C89 111.3(11) . . . . ? C02O C03O C04E C90 -122.9(14) . . . . ? C02P C02Q C030 C026 87.5(6) . . . . ? C02P C03H C04J C053 -126.8(8) . . . . ? C02P C03H C04J C05C 112.2(7) . . . . ? C02P C03H C04J C05W -4.2(9) . . . . ? C02Q C01O C01R C01S 3.0(8) . . . . ? C02Q C01O C01R C029 -166.4(5) . . . . ? C02Q C02P C03H C01S 1.7(8) . . . . ? C02Q C02P C03H C04J -179.0(5) . . . . ? C02R C048 C051 C04M 1.5(10) . . . . ? C02R C048 C051 C04P 123.7(8) . . . . ? C02R C048 C051 C05L -118.0(7) . . . . ? C02S C03T C052 C05T 30.8(13) . . . . ? C02S C03T C052 C95 -167.4(12) . . . . ? C02S C03T C052 C109 -68.9(10) . . . . ? C02S C03T C052 C10A 124.8(12) . . . . ? C02T C036 C03U C03O -3.3(8) . . . . ? C78 C84 C01M C02A -179.4(5) . . . . ? C78 C84 C01M C82 0.3(8) . . . . ? C78 C80 C81 C82 -2.2(11) . . . . ? C78 C80 C81 C94 173.0(8) . . . . ? C34 C36 C37 C38 5.7(9) . . . . ? C34 C36 C37 O1 -168.5(6) . . . . ? C34 C36 C100 C22 102.6(6) . . . . ? C34 C35 C29 C30 -174.3(8) . . . . ? C34 C35 C29 C32 42.7(13) . . . . ? C34 C35 C29 C31 -65.4(10) . . . . ? C02W C76 C77 O00H 7.3(8) . . . . ? C02W C76 C77 C72 -170.8(5) . . . . ? C02W C76 C75 C74 170.0(8) . . . . ? C02W C48 C47 C46 -175.8(5) . . . . ? C67 C66 C70 O00W -177.5(5) . . . . ? C67 C66 C70 C69 6.6(8) . . . . ? C67 C66 C71 C72 127.9(6) . . . . ? C67 C65 C62 C61 33.3(12) . . . . ? C67 C65 C62 C60 -74.3(10) . . . . ? C67 C65 C62 C64 -176.3(11) . . . . ? C67 C65 C62 C63 119.9(11) . . . . ? C5 C10 C9 C8 1.3(10) . . . . ? C5 C10 C9 C11 -171.6(6) . . . . ? C02Z C020 C024 C023 -88.3(6) . . . . ? C02Z C020 C03N C03Z -0.2(9) . . . . ? C02Z C02G C03F C03Z 0.1(9) . . . . ? C030 C026 C047 C04N 177.9(6) . . . . ? C031 C040 C04F C039 3.9(11) . . . . ? C031 C040 C04F C04K -176.1(7) . . . . ? C032 C035 C03D C02E 88.6(7) . . . . ? C032 C03Q C04L C05A -59.7(10) . . . . ? C032 C03Q C04L C05G -177.5(7) . . . . ? C032 C03Q C04L C05U 62.4(9) . . . . ? C10 C5 C1 C2 -58.1(8) . . . . ? C10 C5 C1 C3 -178.7(7) . . . . ? C10 C5 C1 C4 57.2(8) . . . . ? C10 C9 C11 C12 -93.1(8) . . . . ? C9 C11 C12 C17 -58.6(9) . . . . ? C9 C11 C12 C13 133.2(8) . . . . ? C035 C02M C037 C03A 4.4(8) . . . . ? C035 C02M C037 C03I -166.3(5) . . . . ? C035 C032 C03Q C03A 3.2(10) . . . . ? C035 C032 C03Q C04L -179.8(6) . . . . ? C036 C02T C03B C02A -179.1(5) . . . . ? C036 C02T C03B C02O -0.1(8) . . . . ? C037 C02M C035 C032 -3.0(8) . . . . ? C037 C02M C035 C03D 174.0(5) . . . . ? C037 C03A C03Q C032 -1.7(10) . . . . ? C037 C03A C03Q C04L -178.5(6) . . . . ? O1 Ti7 O02K C110 163.5(7) . . . . ? C039 C01P C01Z O00K -176.8(5) . . . . ? C039 C01P C01Z C031 3.6(9) . . . . ? C039 C01P C021 C036 37.2(8) . . . . ? C039 C04F C04K C04V -117.6(7) . . . . ? C039 C04F C04K C04Y 125.1(8) . . . . ? C039 C04F C04K C05E 0.7(11) . . . . ? C03A C037 C03I C031 132.4(6) . . . . ? C03A C03Q C04L C05A 117.1(8) . . . . ? C03A C03Q C04L C05G -0.8(11) . . . . ? C03A C03Q C04L C05U -120.8(9) . . . . ? C03B C02O C03O C03U -0.9(9) . . . . ? C03B C02O C03O C04E -179.9(6) . . . . ? C03B C02T C036 C021 179.8(5) . . . . ? C03B C02T C036 C03U 1.9(8) . . . . ? C03D C02E C03X C048 -177.8(6) . . . . ? C79 C69 C70 O00W -4.3(7) . . . . ? C79 C69 C70 C66 171.6(5) . . . . ? C79 C69 C68 C65 -175.3(6) . . . . ? C79 C78 C80 C81 -177.9(7) . . . . ? C03F C02G C02Z O015 -172.5(5) . . . . ? C03F C02G C02Z C020 0.1(8) . . . . ? C03F C03Z C106 C97 -64.9(10) . . . . ? C03F C03Z C106 C107 45.6(13) . . . . ? C03F C03Z C106 C101 -175.9(9) . . . . ? O03G Ti7 O1 C37 -41.9(17) . . . . ? C03H C02P C02Q C01O 0.7(8) . . . . ? C03H C02P C02Q C030 -175.6(5) . . . . ? C03I C031 C040 C04F -174.1(7) . . . . ? C03I C037 C03A C03Q 168.8(6) . . . . ? C33 C38 C39 C01H -92.0(6) . . . . ? C33 C38 C37 C36 -6.2(9) . . . . ? C33 C38 C37 O1 168.2(6) . . . . ? C33 C35 C29 C30 7.7(13) . . . . ? C33 C35 C29 C32 -135.3(9) . . . . ? C33 C35 C29 C31 116.6(9) . . . . ? C68 C69 C70 O00W 177.3(5) . . . . ? C68 C69 C70 C66 -6.7(8) . . . . ? C68 C69 C79 C78 93.5(6) . . . . ? C68 C65 C62 C61 -149.3(8) . . . . ? C68 C65 C62 C60 103.1(9) . . . . ? C68 C65 C62 C64 1.1(14) . . . . ? C68 C65 C62 C63 -62.7(13) . . . . ? C37 C38 C39 C01H 94.3(6) . . . . ? C37 C38 C33 C35 0.2(9) . . . . ? C37 C36 C34 C35 0.6(9) . . . . ? C37 C36 C100 C22 -81.7(7) . . . . ? C72 C73 C74 C75 -1.1(16) . . . . ? C72 C73 C74 C56 175.0(10) . . . . ? C03N C020 C024 C023 93.9(6) . . . . ? C03N C020 C02Z O015 172.6(5) . . . . ? C03N C020 C02Z C02G -0.1(8) . . . . ? C03N C03Z C106 C97 115.7(9) . . . . ? C03N C03Z C106 C107 -133.8(10) . . . . ? C03N C03Z C106 C101 4.7(13) . . . . ? C03O C02O C03B C02A 178.6(5) . . . . ? C03O C02O C03B C02T -0.4(9) . . . . ? C03P C023 C024 C020 -77.8(7) . . . . ? C03P C04N C056 C04G -53.2(10) . . . . ? C03P C04N C056 C054 -175.5(8) . . . . ? C03P C04N C056 C05S 66.3(9) . . . . ? C03Q C032 C035 C02M -1.0(9) . . . . ? C03Q C032 C035 C03D -177.8(6) . . . . ? C110 Ti7 O1 C37 150.7(17) . . . . ? C75 C76 C77 O00H -177.7(6) . . . . ? C75 C76 C77 C72 4.2(9) . . . . ? C75 C76 C02W C48 41.5(8) . . . . ? C75 C74 C56 C58 -127.0(12) . . . . ? C75 C74 C56 C57 110.7(12) . . . . ? C75 C74 C56 C59 -3.2(17) . . . . ? C03U C03O C04E C108 -126.2(11) . . . . ? C03U C03O C04E C92 3.7(13) . . . . ? C03U C03O C04E C103 116.2(12) . . . . ? C03U C03O C04E C93 -167.8(11) . . . . ? C03U C03O C04E C89 -67.7(11) . . . . ? C03U C03O C04E C90 58.1(15) . . . . ? C19 C18 C16 C17 -88.0(9) . . . . ? C19 C18 C16 C15 88.8(9) . . . . ? C19 C20 C24 C23 -0.6(14) . . . . ? C19 C20 C24 C27 174.9(10) . . . . ? C03X C02E C03D C035 -86.1(6) . . . . ? C03X C048 C051 C04M -177.8(7) . . . . ? C03X C048 C051 C04P -55.6(9) . . . . ? C03X C048 C051 C05L 62.7(9) . . . . ? C040 C031 C03I C037 -89.1(7) . . . . ? C040 C04F C04K C04V 62.3(9) . . . . ? C040 C04F C04K C04Y -55.0(9) . . . . ? C040 C04F C04K C05E -179.4(8) . . . . ? C23 C22 C21 O00V 178.5(5) . . . . ? C23 C22 C21 C19 -0.5(9) . . . . ? C23 C22 C100 C36 -77.6(7) . . . . ? C23 C24 C27 C28 -17.2(19) . . . . ? C23 C24 C27 C25 129.3(13) . . . . ? C23 C24 C27 C26 -131.9(14) . . . . ? C82 C01M C02A C03B -83.7(6) . . . . ? C82 C81 C94 C104 -47.8(19) . . . . ? C82 C81 C94 C102 -178.6(9) . . . . ? C82 C81 C94 C105 88.1(12) . . . . ? C82 C81 C94 C96 152.0(16) . . . . ? C82 C81 C94 C91 -107.5(10) . . . . ? C82 C81 C94 C98 -7.2(16) . . . . ? C1 C5 C10 C9 177.8(6) . . . . ? C80 C78 C79 C69 -85.1(6) . . . . ? C80 C81 C94 C104 137.1(16) . . . . ? C80 C81 C94 C102 6.3(14) . . . . ? C80 C81 C94 C105 -87.0(14) . . . . ? C80 C81 C94 C96 -23(2) . . . . ? C80 C81 C94 C91 77.4(11) . . . . ? C80 C81 C94 C98 177.7(13) . . . . ? C18 C19 C20 C24 179.3(8) . . . . ? C18 C16 C15 C14 -171.3(9) . . . . ? C047 C026 C030 C02Q -90.2(6) . . . . ? C047 C04N C056 C04G 135.3(8) . . . . ? C047 C04N C056 C054 13.0(11) . . . . ? C047 C04N C056 C05S -105.2(9) . . . . ? C17 C16 C15 C14 5.5(13) . . . . ? C17 C12 C13 C14 -2.9(15) . . . . ? C11 C12 C13 C14 165.9(9) . . . . ? C16 C17 C12 C11 -164.8(7) . . . . ? C16 C17 C12 C13 3.6(12) . . . . ? C16 C15 C14 C13 -4.9(15) . . . . ? C16 C15 C14 C87 175.0(9) . . . . ? C04E C03O C03U C036 -178.1(6) . . . . ? C15 C14 C87 C85 67.9(13) . . . . ? C15 C14 C87 C86 -176.6(11) . . . . ? C15 C14 C87 C88 -50.3(15) . . . . ? C20 C19 C18 C16 -84.5(9) . . . . ? C20 C24 C27 C28 167.4(12) . . . . ? C20 C24 C27 C25 -46.0(18) . . . . ? C20 C24 C27 C26 52.7(18) . . . . ? C12 C17 C16 C18 172.0(7) . . . . ? C12 C17 C16 C15 -4.9(12) . . . . ? C12 C13 C14 C15 3.5(16) . . . . ? C12 C13 C14 C87 -176.4(10) . . . . ? C73 C74 C56 C58 57.2(15) . . . . ? C73 C74 C56 C57 -65.1(14) . . . . ? C73 C74 C56 C59 -179.1(11) . . . . ? C13 C14 C87 C85 -112.3(12) . . . . ? C13 C14 C87 C86 3.3(16) . . . . ? C13 C14 C87 C88 129.6(12) . . . . ? C100 C22 C21 O00V 1.0(8) . . . . ? C100 C22 C21 C19 -178.0(6) . . . . ? C100 C22 C23 C24 178.4(7) . . . . ? C100 C36 C34 C35 176.4(6) . . . . ? C100 C36 C37 C38 -170.0(5) . . . . ? C100 C36 C37 O1 15.7(9) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.505 0.250 0.255 4569.5 403.1 ? 2 0.000 0.100 0.750 71.0 13.2 ? 3 0.000 0.247 0.250 362.6 47.7 ? 4 -0.252 0.750 -0.002 4569.5 403.1 ? 5 0.000 0.753 0.750 362.6 47.5 ? 6 0.000 0.900 0.250 71.0 13.2 ? 7 0.214 0.263 0.167 7.2 0.5 ? 8 0.214 0.738 0.667 7.2 0.5 ? 9 0.500 0.253 0.750 362.6 47.5 ? 10 0.286 0.238 0.833 7.2 0.5 ? 11 0.500 0.747 0.250 362.6 47.7 ? 12 0.286 0.763 0.333 7.2 0.5 ? 13 0.500 0.400 0.250 71.0 13.2 ? 14 0.500 0.600 0.750 71.0 13.2 ? 15 0.714 0.238 0.667 7.2 0.5 ? 16 0.714 0.763 0.167 7.2 0.5 ? 17 0.786 0.263 0.333 7.2 0.5 ? 18 0.786 0.738 0.833 7.2 0.5 ? _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL ZN0621_0m_a.res in C2/c REM Old TITL ZN0621_0m in C2/c REM SHELXT solution in C2/c: R1 0.295, Rweak 0.016, Alpha 0.072 REM 2.448 for 749 systematic absences, Orientation as input REM Formula found by SHELXT: C176 N25 O32 Ti8 CELL 1.34139 39.19 32.5046 38.1646 90 115.461 90 ZERR 4 0.0019 0.0016 0.0018 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Ti DISP C 0.0137 0.0067 57.1 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP O 0.0389 0.0241 193.4 DISP Ti 0.3343 1.4243 10857.6 UNIT 1584 1944 8 288 64 ISOR 0.01 0.02 C25 C26 C28 C95 C29 C32 C40 C41 C42 C44 C58 C60 C101 C93 = C108 C89 C92 C92 C103 C64 C57 C56 C54 C55 C63 C31 C56 C109 C45 C10A C94 = C104 C98 C105 C96 C102 C91 C86 C85 C87 C88 C97 C101 C106 C107 C101 ISOR 0.001 0.002 O1 SADI C04E C108 C04E C89 SADI C04E C92 C04E C90 SADI C04E C103 C04E C93 DFIX 2.2 0.01 C102 C105 SADI C94 C102 C94 C91 SADI C94 C105 C94 C96 SADI C94 C104 C94 C98 SIMU 0.01 0.02 2 C102 C91 SIMU 0.01 0.02 2 C97 C101 C106 C107 SIMU 0.01 0.02 2 C86 C85 C87 C88 SIMU 0.01 0.02 2 C43 C44 C45 O7 DFIX 2.5 0.01 C101 C97 L.S. 30 PLAN 10 SIZE 0.5 0.4 0.3 TEMP -123.15 CONF LIST 6 MORE -1 ABIN BOND $H fmap 2 acta OMIT -3 3 1 OMIT -10 6 12 OMIT -3 9 7 OMIT 2 8 5 OMIT -2 10 8 OMIT -4 10 12 OMIT -6 4 10 OMIT -18 6 2 OMIT -3 5 3 OMIT -20 10 7 OMIT 4 6 2 OMIT -13 11 4 OMIT 1 3 20 OMIT -15 5 21 OMIT 3 5 16 OMIT -25 5 6 OMIT 16 4 5 OMIT -13 1 22 OMIT -23 1 27 OMIT 6 8 19 OMIT -10 12 12 OMIT -3 1 30 OMIT -20 4 24 OMIT 9 9 5 OMIT 17 11 8 OMIT 22 2 1 OMIT -4 0 22 REM REM REM WGHT 0.185500 95.749504 FVAR 0.11280 0.54369 0.61713 0.59569 0.47470 0.60787 TI1 5 0.565002 0.046646 0.737773 11.00000 0.03502 0.05994 = 0.03982 -0.00595 0.00559 -0.00524 TI4 5 0.596082 0.176009 0.638586 11.00000 0.04360 0.07199 = 0.03211 -0.00523 0.00932 -0.00587 TI5 5 0.640333 0.335863 0.688018 11.00000 0.04234 0.07568 = 0.03411 0.00103 0.00984 -0.00919 TI2 5 0.545051 0.088190 0.654935 11.00000 0.03599 0.07417 = 0.03703 -0.00808 0.00410 -0.00713 TI3 5 0.617037 0.128377 0.716581 11.00000 0.04682 0.07699 = 0.03319 -0.00513 0.00477 -0.01655 TI8 5 0.527185 0.461361 0.694389 11.00000 0.05843 0.06076 = 0.04366 0.00785 0.00709 -0.00075 TI6 5 0.565663 0.391858 0.645368 11.00000 0.04530 0.10188 = 0.05107 -0.01605 0.00672 -0.00668 TI7 5 0.605069 0.415322 0.731528 11.00000 0.10366 0.10605 = 0.03341 0.00315 0.00400 0.04184 O009 4 0.525854 0.087203 0.744024 11.00000 0.04222 0.05315 = 0.04169 -0.00273 0.01096 -0.00302 O00A 4 0.579046 0.090972 0.715488 11.00000 0.03765 0.06879 = 0.03462 -0.00559 0.00597 -0.00646 O00B 4 0.473659 0.006107 0.755422 11.00000 0.03779 0.05369 = 0.04830 0.00575 0.00786 -0.00093 O00C 4 0.530113 0.040167 0.677772 11.00000 0.03809 0.07735 = 0.03979 -0.01366 0.00480 -0.01444 O00D 4 0.643452 0.159785 0.689999 11.00000 0.04017 0.08160 = 0.03814 -0.00331 0.01018 -0.00850 O00E 4 0.586186 0.224012 0.669518 11.00000 0.04665 0.07031 = 0.03658 -0.00481 0.01390 -0.00819 O00F 4 0.632942 0.222495 0.636634 11.00000 0.04866 0.07525 = 0.03990 -0.00378 0.01791 -0.00568 O00G 4 0.577142 0.136643 0.661808 11.00000 0.04099 0.07226 = 0.03601 -0.00694 0.00859 -0.00827 O00H 4 0.595038 0.053239 0.789606 11.00000 0.04288 0.06510 = 0.04055 -0.00276 0.00523 -0.00488 O00I 4 0.603376 0.289292 0.688947 11.00000 0.04556 0.07981 = 0.03396 -0.00148 0.01242 -0.01032 O00J 4 0.512616 0.421164 0.728639 11.00000 0.05841 0.05345 = 0.04586 0.00535 0.01189 0.00390 O00K 4 0.554580 0.195025 0.597016 11.00000 0.05285 0.07864 = 0.03383 -0.00790 0.00961 -0.00609 O00L 4 0.650506 0.287814 0.656340 11.00000 0.04703 0.07852 = 0.03805 -0.00071 0.01653 -0.01011 O00M 4 0.610043 0.373413 0.698671 11.00000 0.05841 0.07585 = 0.03806 0.00785 0.01188 0.00439 O3 4 0.600537 0.355581 0.632676 11.00000 0.04446 0.09274 = 0.03633 -0.00186 0.00783 -0.00457 O00O 4 0.673463 0.317285 0.736192 11.00000 0.04259 0.08387 = 0.03455 0.00081 0.00662 -0.00975 O00P 4 0.675880 0.365751 0.681370 11.00000 0.05253 0.07994 = 0.04046 -0.00009 0.01562 -0.01303 O00Q 4 0.478231 0.453446 0.658359 11.00000 0.06191 0.06453 = 0.05262 0.01139 0.00406 0.00058 O00R 4 0.512246 0.502076 0.728620 11.00000 0.06141 0.05420 = 0.05178 0.00595 0.00568 0.00138 O00S 4 0.527100 0.071007 0.606780 11.00000 0.05802 0.08613 = 0.04265 -0.01511 0.01220 -0.00248 O00T 4 0.502429 0.118518 0.646854 11.00000 0.03752 0.09435 = 0.04085 -0.00741 0.00400 -0.00109 O4 4 0.593681 0.052157 0.659764 11.00000 0.05301 0.08234 = 0.05231 -0.00834 0.01586 -0.00353 O00V 4 0.581614 0.466639 0.740025 11.00000 0.06274 0.07708 = 0.04418 -0.00044 0.00608 0.00588 O00W 4 0.591076 0.002707 0.733950 11.00000 0.04181 0.06447 = 0.05421 -0.00954 0.00945 -0.00453 O2 4 0.642918 0.079822 0.708797 11.00000 0.04974 0.07872 = 0.06160 -0.00532 0.01231 -0.00316 O00Y 4 0.554909 0.419816 0.684341 11.00000 0.05508 0.07275 = 0.04380 0.00335 0.01037 -0.00502 O00Z 4 0.611408 0.145311 0.609357 11.00000 0.05298 0.08091 = 0.04076 -0.00714 0.01591 -0.00387 O010 4 0.652116 0.137158 0.765357 11.00000 0.07823 0.08062 = 0.04531 -0.01330 0.01324 -0.02325 O011 4 0.534567 0.505084 0.670401 11.00000 0.08523 0.06736 = 0.05205 0.00745 0.00920 -0.01340 C012 1 0.500000 0.023061 0.750000 10.50000 0.03436 0.05104 = 0.04259 0.00000 0.00035 0.00000 O7 4 0.591337 0.176094 0.730819 11.00000 0.08735 0.08279 = 0.06080 -0.01008 0.03728 -0.00131 C014 1 0.500000 0.070088 0.750000 10.50000 0.03868 0.05599 = 0.03358 0.00000 0.00017 0.00000 O015 4 0.527184 0.354917 0.631361 11.00000 0.05469 0.09809 = 0.07581 -0.01360 0.00670 -0.00897 O016 4 0.605376 0.443041 0.652807 11.00000 0.07933 0.12132 = 0.08142 0.01431 0.03740 -0.00527 C017 1 0.500000 0.485601 0.750000 10.50000 0.04794 0.05130 = 0.04374 0.00000 -0.00461 0.00000 C018 1 0.681415 0.214471 0.753990 11.00000 0.04324 0.07063 = 0.04098 -0.00588 0.00527 -0.00862 AFIX 23 H01A 2 0.653853 0.214037 0.737378 11.00000 -1.20000 H01B 2 0.689565 0.243607 0.757469 11.00000 -1.20000 AFIX 0 C019 1 0.604979 0.256179 0.672585 11.00000 0.03953 0.07209 = 0.02860 0.00033 0.00553 -0.00318 C01A 1 0.632219 0.255349 0.653479 11.00000 0.04120 0.07520 = 0.03074 0.00346 0.00841 -0.00722 O01B 4 0.541083 0.418939 0.599881 11.00000 0.09962 0.10295 = 0.07205 0.02007 0.02719 -0.00417 C01C 1 0.682114 0.165841 0.702263 11.00000 0.03536 0.07424 = 0.04334 0.00261 0.00334 -0.00609 C01D 1 0.500000 0.438565 0.750000 10.50000 0.04252 0.05774 = 0.04023 0.00000 0.00038 0.00000 C50 1 0.688597 0.196862 0.793506 11.00000 0.04845 0.06644 = 0.04522 -0.00630 0.01139 -0.00310 C01F 1 0.452151 0.387332 0.607457 11.00000 0.04611 0.06056 = 0.05987 0.00823 0.00602 -0.00303 AFIX 23 H01C 2 0.472814 0.386815 0.634063 11.00000 -1.20000 H01D 2 0.428915 0.378081 0.609313 11.00000 -1.20000 AFIX 0 C49 1 0.670021 0.161217 0.796444 11.00000 0.06060 0.06752 = 0.04414 -0.01118 0.01377 -0.01627 C01H 1 0.709793 0.343043 0.798957 11.00000 0.03852 0.09739 = 0.03594 0.00731 0.00715 0.00157 C51 1 0.712433 0.216502 0.827400 11.00000 0.04482 0.06966 = 0.04571 0.00021 0.00043 -0.01078 AFIX 43 H51 2 0.726164 0.239997 0.825905 11.00000 -1.20000 AFIX 0 C01J 1 0.701112 0.192338 0.732649 11.00000 0.04340 0.07091 = 0.04740 -0.00074 0.01283 -0.00488 C7 1 0.446114 0.432766 0.593612 11.00000 0.04519 0.06687 = 0.05444 0.01473 0.00643 0.00349 C84 1 0.504105 0.009131 0.658118 11.00000 0.04671 0.08396 = 0.04363 -0.01669 0.00552 -0.02311 C01M 1 0.465372 0.018047 0.646597 11.00000 0.03593 0.09637 = 0.04486 -0.01345 0.00659 -0.01761 C8 1 0.458769 0.463438 0.620144 11.00000 0.05225 0.05886 = 0.05056 0.00773 -0.00078 -0.00467 C01O 1 0.699660 0.360881 0.664041 11.00000 0.04743 0.08057 = 0.04778 -0.00800 0.01955 -0.01842 C01P 1 0.496271 0.166175 0.554051 11.00000 0.04506 0.09918 = 0.03485 -0.00867 0.00458 -0.00013 C01Q 1 0.707662 0.331387 0.763086 11.00000 0.03519 0.08748 = 0.03696 0.00188 0.00656 -0.00506 C01R 1 0.732181 0.337454 0.682882 11.00000 0.06186 0.08554 = 0.04369 -0.00523 0.02202 -0.01622 C01S 1 0.755872 0.332366 0.664427 11.00000 0.05557 0.09327 = 0.05926 -0.01393 0.02822 -0.01334 AFIX 43 H01S 2 0.778348 0.316662 0.676903 11.00000 -1.20000 AFIX 0 C01T 1 0.597057 0.348906 0.595556 11.00000 0.05615 0.08494 = 0.03045 0.00212 0.00989 0.00018 C38 1 0.668515 0.364999 0.833841 11.00000 0.04806 0.09046 = 0.04555 0.00703 0.01794 0.00374 C76 1 0.655571 0.073457 0.835330 11.00000 0.05372 0.07353 = 0.04618 -0.00123 -0.00134 -0.01201 C66 1 0.603650 -0.058112 0.770983 11.00000 0.04382 0.06263 = 0.07581 -0.00883 0.00775 -0.00612 C77 1 0.630025 0.041804 0.815128 11.00000 0.04842 0.07121 = 0.04618 0.00104 0.00332 -0.00668 C22 1 0.603703 0.489697 0.805075 11.00000 0.05234 0.08368 = 0.05290 -0.00114 0.00384 -0.00588 C01Z 1 0.532959 0.178251 0.561445 11.00000 0.05251 0.08610 = 0.03448 -0.00708 0.00676 0.00077 C020 1 0.506696 0.312150 0.574275 11.00000 0.05306 0.06578 = 0.04365 0.00474 0.00282 -0.00227 C021 1 0.480753 0.175937 0.582982 11.00000 0.04805 0.09327 = 0.04173 -0.00628 0.00733 0.00439 AFIX 23 H02A 2 0.502329 0.179384 0.608758 11.00000 -1.20000 H02B 2 0.467528 0.202731 0.575800 11.00000 -1.20000 AFIX 0 C48 1 0.669798 0.149928 0.831372 11.00000 0.06094 0.06569 = 0.04222 -0.00307 0.01204 -0.00915 C023 1 0.570059 0.320047 0.572136 11.00000 0.05635 0.07939 = 0.03597 0.00646 0.00672 0.00331 C024 1 0.545928 0.295906 0.587040 11.00000 0.06229 0.06331 = 0.04123 -0.00028 0.00882 -0.00005 AFIX 23 H02C 2 0.544370 0.267046 0.578187 11.00000 -1.20000 H02D 2 0.558637 0.295788 0.615759 11.00000 -1.20000 AFIX 0 C47 1 0.693637 0.170813 0.864468 11.00000 0.06217 0.07764 = 0.03871 -0.00429 0.00621 -0.01163 AFIX 43 H47 2 0.694095 0.162969 0.888646 11.00000 -1.20000 AFIX 0 C026 1 0.620255 0.369658 0.582077 11.00000 0.06780 0.06995 = 0.04623 0.00296 0.01696 -0.00422 C69 1 0.575781 -0.060864 0.700157 11.00000 0.05402 0.06843 = 0.06924 -0.01382 0.02240 -0.00913 C39 1 0.676827 0.334140 0.809025 11.00000 0.05194 0.09275 = 0.03929 0.01061 0.01598 0.00488 AFIX 23 H39A 2 0.653752 0.331119 0.784395 11.00000 -1.20000 H39B 2 0.681576 0.307224 0.822434 11.00000 -1.20000 AFIX 0 C029 1 0.739567 0.311265 0.719267 11.00000 0.05504 0.10029 = 0.04163 -0.00460 0.01942 -0.00547 AFIX 23 H02E 2 0.720463 0.289018 0.711256 11.00000 -1.20000 H02F 2 0.764536 0.297951 0.727387 11.00000 -1.20000 AFIX 0 C02A 1 0.452009 0.058995 0.654510 11.00000 0.03608 0.10786 = 0.04937 -0.01231 0.00570 -0.01632 AFIX 23 H02G 2 0.430446 0.054318 0.661034 11.00000 -1.20000 H02H 2 0.472643 0.071686 0.677405 11.00000 -1.20000 AFIX 0 C02B 1 0.744203 0.358969 0.826190 11.00000 0.05012 0.12176 = 0.03511 -0.00661 0.00842 -0.00449 AFIX 43 H02I 2 0.745839 0.368197 0.850482 11.00000 -1.20000 AFIX 0 C46 1 0.716845 0.202639 0.863871 11.00000 0.06125 0.07656 = 0.04281 -0.00465 0.00179 -0.01505 C36 1 0.627654 0.420349 0.837191 11.00000 0.04619 0.08293 = 0.05460 -0.00084 0.01585 -0.00355 C02E 1 0.701068 0.145687 0.682853 11.00000 0.04645 0.08558 = 0.04833 -0.00226 0.01296 -0.00695 C70 1 0.590907 -0.038734 0.735093 11.00000 0.03710 0.06275 = 0.06842 -0.00400 0.01061 -0.00354 C02G 1 0.461180 0.356629 0.584224 11.00000 0.04869 0.06810 = 0.06556 0.01431 0.00583 -0.00648 C21 1 0.597591 0.497854 0.767657 11.00000 0.05515 0.07952 = 0.05111 -0.01162 -0.00038 -0.01246 C6 1 0.425620 0.442530 0.554563 11.00000 0.04196 0.07397 = 0.05615 0.00564 -0.00029 -0.00146 AFIX 43 H6 2 0.417395 0.421001 0.535924 11.00000 -1.20000 AFIX 0 C02J 1 0.627041 0.051573 0.683722 11.00000 0.05444 0.07675 = 0.06006 -0.00910 0.01831 -0.00031 O02K 4 0.634580 0.449212 0.717498 11.00000 0.08289 0.12313 = 0.12305 -0.00133 0.03824 -0.01974 C02L 1 0.739198 0.331838 0.754989 11.00000 0.04611 0.09308 = 0.04167 -0.00345 0.01394 -0.00689 C02M 1 0.634061 0.147953 0.590796 11.00000 0.05566 0.08269 = 0.04876 -0.01456 0.02007 -0.00967 C71 1 0.611225 -0.033871 0.807800 11.00000 0.05393 0.06893 = 0.06714 0.00609 -0.00352 -0.00412 AFIX 23 H71A 2 0.586777 -0.021866 0.804395 11.00000 -1.20000 H71B 2 0.618391 -0.054136 0.829153 11.00000 -1.20000 AFIX 0 C02O 1 0.403209 0.088507 0.592994 11.00000 0.04179 0.12298 = 0.04803 -0.01344 0.01138 -0.01017 AFIX 43 H02O 2 0.385946 0.069147 0.594942 11.00000 -1.20000 AFIX 0 C02P 1 0.713935 0.371577 0.609993 11.00000 0.06966 0.08376 = 0.05311 -0.00059 0.02864 -0.01350 AFIX 43 H02P 2 0.707306 0.383013 0.584999 11.00000 -1.20000 AFIX 0 C02Q 1 0.689728 0.377117 0.627706 11.00000 0.06773 0.07640 = 0.04750 -0.00510 0.02375 -0.01903 C02R 1 0.739536 0.199629 0.745066 11.00000 0.04139 0.08173 = 0.05980 -0.00645 0.01107 -0.01085 AFIX 43 H02R 2 0.752191 0.217908 0.766132 11.00000 -1.20000 AFIX 0 C02S 1 0.772834 0.347445 0.783354 11.00000 0.03858 0.13970 = 0.04820 -0.00634 0.01038 -0.00640 AFIX 43 H02S 2 0.794529 0.348419 0.778290 11.00000 -1.20000 AFIX 0 C02T 1 0.465633 0.116931 0.618120 11.00000 0.03880 0.09991 = 0.04272 -0.01132 0.00727 0.00119 C78 1 0.515755 -0.028236 0.650379 11.00000 0.05061 0.08415 = 0.05329 -0.01918 0.01291 -0.01714 C34 1 0.644168 0.415623 0.877412 11.00000 0.04419 0.11571 = 0.04600 -0.01390 0.00886 -0.00065 AFIX 43 H34 2 0.634987 0.431792 0.892267 11.00000 -1.20000 AFIX 0 C02W 1 0.642344 0.116822 0.831697 11.00000 0.05796 0.08069 = 0.04184 -0.00891 0.01255 -0.01792 AFIX 23 H02J 2 0.635748 0.122692 0.853494 11.00000 -1.20000 H02K 2 0.618841 0.119290 0.807406 11.00000 -1.20000 AFIX 0 C67 1 0.604694 -0.101257 0.771669 11.00000 0.05541 0.06982 = 0.09080 0.00080 0.00488 -0.00181 AFIX 43 H67 2 0.614331 -0.115093 0.795946 11.00000 -1.20000 AFIX 0 C5 1 0.416892 0.482996 0.542166 11.00000 0.05464 0.07591 = 0.04971 0.01300 -0.00002 -0.00076 C02Z 1 0.498049 0.342337 0.595377 11.00000 0.04501 0.07686 = 0.06374 -0.00180 0.00332 -0.00955 C030 1 0.651690 0.398517 0.606322 11.00000 0.07429 0.08223 = 0.05500 0.00231 0.02792 -0.00678 AFIX 23 H03A 2 0.644806 0.412223 0.625552 11.00000 -1.20000 H03B 2 0.654221 0.420093 0.589281 11.00000 -1.20000 AFIX 0 C031 1 0.547255 0.173794 0.533905 11.00000 0.04906 0.11097 = 0.03572 -0.00375 0.00843 0.00104 C032 1 0.693401 0.134753 0.590282 11.00000 0.06194 0.10895 = 0.05913 -0.01596 0.02642 0.00142 AFIX 43 H032 2 0.718478 0.124424 0.602655 11.00000 -1.20000 AFIX 0 C10 1 0.430068 0.513836 0.570118 11.00000 0.06452 0.06272 = 0.06812 0.01542 -0.00122 0.00154 AFIX 43 H10 2 0.424638 0.541609 0.561826 11.00000 -1.20000 AFIX 0 C9 1 0.450655 0.506234 0.609346 11.00000 0.07397 0.06241 = 0.05274 0.00988 -0.00211 0.00128 C035 1 0.670415 0.131978 0.609443 11.00000 0.06344 0.08286 = 0.04947 -0.01916 0.02201 -0.00580 C036 1 0.453974 0.144983 0.586895 11.00000 0.03838 0.09633 = 0.04385 -0.01021 0.00882 0.00323 C037 1 0.620396 0.168197 0.554701 11.00000 0.06467 0.09423 = 0.03787 -0.01549 0.01636 -0.00789 O1 4 0.631638 0.403844 0.779383 11.00000 0.11863 0.11706 = 0.11161 0.00102 0.05058 0.00548 C039 1 0.474078 0.146919 0.518489 11.00000 0.04265 0.12294 = 0.04883 -0.02675 0.00309 -0.00395 AFIX 43 H039 2 0.449122 0.138428 0.513125 11.00000 -1.20000 AFIX 0 C03A 1 0.644947 0.169005 0.536644 11.00000 0.06631 0.11541 = 0.04055 -0.01138 0.01781 -0.00779 AFIX 43 H03C 2 0.636354 0.181658 0.511874 11.00000 -1.20000 AFIX 0 C03B 1 0.439989 0.088557 0.621035 11.00000 0.03838 0.11040 = 0.04179 -0.01258 0.00791 -0.00396 C03D 1 0.683362 0.114492 0.650256 11.00000 0.05910 0.08293 = 0.05784 -0.00763 0.02084 0.00354 AFIX 23 H03D 2 0.661327 0.101845 0.652340 11.00000 -1.20000 H03E 2 0.701972 0.092371 0.653971 11.00000 -1.20000 AFIX 0 C79 1 0.557417 -0.038494 0.661831 11.00000 0.06567 0.07797 = 0.06394 -0.02636 0.02279 -0.01635 AFIX 23 H79A 2 0.559205 -0.055772 0.641322 11.00000 -1.20000 H79B 2 0.571413 -0.012662 0.663483 11.00000 -1.20000 AFIX 0 C03F 1 0.432952 0.339141 0.550651 11.00000 0.05154 0.08610 = 0.06316 0.00781 -0.00467 0.00248 AFIX 43 H03F 2 0.407649 0.348310 0.542355 11.00000 -1.20000 AFIX 0 O03G 4 0.572601 0.369959 0.748293 11.00000 0.10296 0.13786 = 0.10007 0.02663 0.03929 0.01454 C03H 1 0.747448 0.349802 0.627913 11.00000 0.07340 0.09323 = 0.05912 -0.01265 0.03700 -0.02251 C03I 1 0.584779 0.192937 0.539460 11.00000 0.07028 0.10355 = 0.04459 0.00033 0.02325 -0.00420 AFIX 23 H03G 2 0.581225 0.204105 0.513984 11.00000 -1.20000 H03H 2 0.589267 0.216761 0.557057 11.00000 -1.20000 AFIX 0 C33 1 0.683920 0.362087 0.873966 11.00000 0.05022 0.10821 = 0.04125 -0.00049 0.00963 0.00917 AFIX 43 H33 2 0.702319 0.341447 0.886518 11.00000 -1.20000 AFIX 0 C68 1 0.577428 -0.103200 0.702198 11.00000 0.06875 0.07179 = 0.08701 -0.01847 0.02526 -0.01296 AFIX 43 H68 2 0.568371 -0.118454 0.678698 11.00000 -1.20000 AFIX 0 C37 1 0.641582 0.395831 0.816246 11.00000 0.08850 0.10010 = 0.04355 0.01755 0.03526 0.01474 C72 1 0.640298 0.000618 0.822234 11.00000 0.05204 0.07063 = 0.06657 0.00155 -0.00727 -0.00669 C03N 1 0.476905 0.296062 0.540913 11.00000 0.06680 0.08513 = 0.04610 -0.00479 -0.00423 0.00254 AFIX 43 H03N 2 0.482311 0.275618 0.526232 11.00000 -1.20000 AFIX 0 C03O 1 0.390372 0.116007 0.561705 11.00000 0.03910 0.12444 = 0.04962 -0.00966 0.00489 -0.00203 C03P 1 0.565587 0.315304 0.534074 11.00000 0.09394 0.08637 = 0.04010 -0.00221 0.01237 -0.01026 AFIX 43 H03P 2 0.547073 0.296414 0.517767 11.00000 -1.20000 AFIX 0 C03Q 1 0.680764 0.152494 0.552815 11.00000 0.06905 0.11540 = 0.05100 -0.01794 0.02663 0.00143 C110 1 0.628233 0.455837 0.684778 11.00000 0.10564 0.08486 = 0.03892 0.00899 0.00069 -0.01191 C75 1 0.691799 0.063415 0.860502 11.00000 0.06109 0.08018 = 0.09557 -0.00147 -0.01149 -0.01452 AFIX 43 H75 2 0.709516 0.084829 0.872468 11.00000 -1.20000 AFIX 0 C03T 1 0.775649 0.361766 0.819160 11.00000 0.04508 0.14306 = 0.04191 -0.01176 0.00686 -0.01849 C03U 1 0.415611 0.144203 0.559663 11.00000 0.04428 0.12228 = 0.04450 -0.00748 0.00809 0.00152 AFIX 43 H03U 2 0.406965 0.163837 0.539241 11.00000 -1.20000 AFIX 0 C35 1 0.673458 0.388257 0.896570 11.00000 0.04555 0.13719 = 0.05402 -0.00545 0.01022 0.01699 C19 1 0.607355 0.535700 0.756916 11.00000 0.08081 0.09098 = 0.05820 0.00438 0.01091 -0.01024 C03X 1 0.739839 0.153779 0.696642 11.00000 0.05013 0.09911 = 0.06225 -0.00035 0.02127 0.00268 AFIX 43 H03X 2 0.753323 0.140167 0.684459 11.00000 -1.20000 AFIX 0 C65 1 0.591798 -0.124591 0.737223 11.00000 0.06653 0.06380 = 0.10335 -0.01306 0.01648 -0.01153 C03Z 1 0.440347 0.308990 0.528971 11.00000 0.06698 0.08815 = 0.07154 -0.00484 -0.01414 0.00858 C040 1 0.523578 0.154568 0.498605 11.00000 0.05814 0.14253 = 0.03571 -0.01946 0.00867 -0.00073 AFIX 43 H040 2 0.532491 0.151440 0.479211 11.00000 -1.20000 AFIX 0 C23 1 0.620465 0.520088 0.833327 11.00000 0.08823 0.09607 = 0.05306 -0.01389 0.00500 -0.02558 AFIX 43 H23 2 0.625055 0.514461 0.859406 11.00000 -1.20000 AFIX 0 C82 1 0.439444 -0.012718 0.627190 11.00000 0.05054 0.12190 = 0.06428 -0.02444 0.01132 -0.02584 AFIX 43 H82 2 0.413367 -0.007427 0.619526 11.00000 -1.20000 AFIX 0 C043 1 0.525515 0.040676 0.578035 11.00000 0.08054 0.12166 = 0.06407 -0.04746 0.01890 -0.01594 AFIX 13 H043 2 0.537244 0.014574 0.591819 11.00000 -1.20000 AFIX 0 C1 1 0.392938 0.494271 0.499232 11.00000 0.07089 0.10702 = 0.05087 0.01928 -0.00187 0.00074 C80 1 0.488449 -0.058105 0.631030 11.00000 0.06461 0.09255 = 0.08582 -0.03235 0.02358 -0.02913 AFIX 43 H80 2 0.496539 -0.084224 0.626323 11.00000 -1.20000 AFIX 0 C18 1 0.600452 0.546937 0.715561 11.00000 0.09504 0.10543 = 0.06577 0.00360 0.01522 -0.02872 AFIX 23 H18A 2 0.621699 0.564265 0.716751 11.00000 -1.20000 H18B 2 0.600678 0.521347 0.701595 11.00000 -1.20000 AFIX 0 C047 1 0.613786 0.363274 0.543177 11.00000 0.08944 0.09472 = 0.04977 0.00714 0.03116 0.00004 AFIX 43 H047 2 0.628747 0.377953 0.533322 11.00000 -1.20000 AFIX 0 C048 1 0.759843 0.180674 0.727241 11.00000 0.04490 0.10235 = 0.06685 -0.00114 0.01676 -0.00013 C83 1 0.484375 0.032865 0.552914 11.00000 0.09196 0.11232 = 0.05300 -0.03382 0.01114 -0.02979 AFIX 137 H83A 2 0.471256 0.059163 0.543993 11.00000 -1.50000 H83B 2 0.473312 0.018064 0.567911 11.00000 -1.50000 H83C 2 0.481703 0.016271 0.530439 11.00000 -1.50000 AFIX 0 C17 1 0.530808 0.547119 0.671034 11.00000 0.11879 0.06737 = 0.04991 0.01212 0.01009 -0.01847 C11 1 0.459509 0.540410 0.638562 11.00000 0.10620 0.06118 = 0.06772 0.00368 -0.00260 0.00915 AFIX 23 H11A 2 0.458267 0.528310 0.661792 11.00000 -1.20000 H11B 2 0.438437 0.560353 0.627612 11.00000 -1.20000 AFIX 0 C16 1 0.564139 0.569351 0.692449 11.00000 0.11889 0.07979 = 0.05753 0.01046 0.00590 -0.02538 C53 1 0.744071 0.222226 0.902018 11.00000 0.09118 0.10445 = 0.04368 0.00073 -0.00882 -0.04086 C04E 1 0.348816 0.115815 0.530195 11.00000 0.04500 0.16372 = 0.05619 0.00125 -0.00183 -0.00314 C04F 1 0.487855 0.140074 0.491109 11.00000 0.05601 0.13745 = 0.04041 -0.01737 0.00847 -0.00990 C04G 1 0.572389 0.287849 0.463224 11.00000 0.13911 0.10655 = 0.04985 -0.00373 0.03972 0.00041 AFIX 137 H04A 2 0.596741 0.274374 0.478205 11.00000 -1.50000 H04B 2 0.565897 0.285660 0.435465 11.00000 -1.50000 H04C 2 0.552779 0.274433 0.468648 11.00000 -1.50000 AFIX 0 C81 1 0.450019 -0.051231 0.618400 11.00000 0.07080 0.12011 = 0.09594 -0.05076 0.02143 -0.04510 C04I 1 0.651393 0.014656 0.684794 11.00000 0.06271 0.08803 = 0.09483 -0.01380 0.01845 0.00144 AFIX 137 H04D 2 0.650547 -0.005621 0.703408 11.00000 -1.50000 H04E 2 0.677541 0.023646 0.692727 11.00000 -1.50000 H04F 2 0.641763 0.002183 0.658937 11.00000 -1.50000 AFIX 0 C04J 1 0.774966 0.343810 0.609326 11.00000 0.08030 0.11852 = 0.06516 -0.01039 0.04275 -0.01026 C04K 1 0.463337 0.116215 0.452244 11.00000 0.06753 0.14960 = 0.04243 -0.01245 0.01256 -0.00245 C04L 1 0.707684 0.154593 0.532933 11.00000 0.07706 0.17518 = 0.06610 -0.01635 0.03824 0.01274 C04M 1 0.819051 0.216739 0.774647 11.00000 0.04128 0.14980 = 0.12737 -0.02207 0.01721 -0.02351 AFIX 137 H04G 2 0.804059 0.242061 0.769061 11.00000 -1.50000 H04H 2 0.845111 0.223427 0.779582 11.00000 -1.50000 H04I 2 0.818884 0.203363 0.797585 11.00000 -1.50000 AFIX 0 C04N 1 0.586516 0.336480 0.518830 11.00000 0.09830 0.09593 = 0.04388 0.00350 0.02319 -0.01165 C04O 1 0.548279 0.056369 0.558771 11.00000 0.09849 0.17513 = 0.08014 -0.05288 0.04346 -0.01677 AFIX 137 H04J 2 0.551386 0.034674 0.542545 11.00000 -1.50000 H04K 2 0.573156 0.064871 0.578413 11.00000 -1.50000 H04L 2 0.535475 0.080024 0.542510 11.00000 -1.50000 AFIX 0 C04P 1 0.822928 0.147113 0.750287 11.00000 0.05019 0.14355 = 0.15924 -0.01841 0.01526 -0.00139 AFIX 137 H04M 2 0.823035 0.136404 0.774337 11.00000 -1.50000 H04N 2 0.849003 0.151028 0.753808 11.00000 -1.50000 H04O 2 0.810098 0.127500 0.729168 11.00000 -1.50000 AFIX 0 C15 1 0.561211 0.611274 0.692505 11.00000 0.15456 0.08258 = 0.07301 0.00819 -0.01227 -0.04106 AFIX 43 H15 2 0.583613 0.627134 0.704799 11.00000 -1.20000 AFIX 0 C2 1 0.357460 0.518133 0.496431 11.00000 0.06986 0.11811 = 0.08468 0.02774 -0.00410 0.01263 AFIX 137 H2A 2 0.344746 0.530813 0.470724 11.00000 -1.50000 H2B 2 0.365184 0.539589 0.516399 11.00000 -1.50000 H2C 2 0.340093 0.499035 0.500406 11.00000 -1.50000 AFIX 0 C3 1 0.380812 0.456746 0.473938 11.00000 0.15756 0.10161 = 0.04649 0.00409 -0.02084 -0.00444 AFIX 137 H3A 2 0.365586 0.439040 0.482471 11.00000 -1.50000 H3B 2 0.403193 0.441627 0.475883 11.00000 -1.50000 H3C 2 0.365736 0.465061 0.446940 11.00000 -1.50000 AFIX 0 C04T 1 0.525690 0.486120 0.573407 11.00000 0.12156 0.09808 = 0.11712 0.04332 0.04517 0.00779 AFIX 137 H04P 2 0.500559 0.484466 0.573013 11.00000 -1.50000 H04Q 2 0.524710 0.504270 0.552490 11.00000 -1.50000 H04R 2 0.543714 0.497156 0.598445 11.00000 -1.50000 AFIX 0 C20 1 0.623284 0.564341 0.786056 11.00000 0.11661 0.10108 = 0.07849 -0.01742 0.02029 -0.04728 AFIX 43 H20 2 0.629785 0.590368 0.779338 11.00000 -1.20000 AFIX 0 C04V 1 0.484187 0.077120 0.451324 11.00000 0.07589 0.14657 = 0.06520 -0.02681 0.01617 -0.02179 AFIX 137 H04S 2 0.508969 0.084240 0.452532 11.00000 -1.50000 H04T 2 0.469477 0.062087 0.427239 11.00000 -1.50000 H04U 2 0.487564 0.059815 0.473608 11.00000 -1.50000 AFIX 0 C04W 1 0.537798 0.444905 0.567825 11.00000 0.09749 0.12065 = 0.06446 0.02477 0.02917 -0.01101 AFIX 13 H04W 2 0.563206 0.447139 0.567727 11.00000 -1.20000 AFIX 0 C4 1 0.414952 0.523508 0.486358 11.00000 0.11102 0.11775 = 0.06612 0.02703 0.01462 -0.00675 AFIX 137 H4A 2 0.400376 0.529853 0.458768 11.00000 -1.50000 H4B 2 0.439038 0.510825 0.490356 11.00000 -1.50000 H4C 2 0.419815 0.548936 0.501545 11.00000 -1.50000 AFIX 0 C04Y 1 0.461220 0.145946 0.419084 11.00000 0.13882 0.14370 = 0.04670 -0.00795 -0.00891 0.01344 AFIX 137 H04V 2 0.451931 0.172889 0.422640 11.00000 -1.50000 H04X 2 0.443954 0.134528 0.393896 11.00000 -1.50000 H04Y 2 0.486451 0.149029 0.419962 11.00000 -1.50000 AFIX 0 C12 1 0.495669 0.565190 0.652936 11.00000 0.14318 0.05924 = 0.05638 0.01054 -0.01303 -0.01491 C73 1 0.676939 -0.007096 0.849099 11.00000 0.06562 0.07985 = 0.11213 -0.00266 -0.02522 0.00435 AFIX 43 H73 2 0.684654 -0.035005 0.854352 11.00000 -1.20000 AFIX 0 C051 1 0.802246 0.188017 0.740289 11.00000 0.04464 0.11674 = 0.10522 -0.01771 0.02243 -0.01046 C052 1 0.813667 0.378396 0.850733 11.00000 0.04840 0.24175 = 0.05133 -0.00879 0.00349 -0.03745 C053 1 0.783579 0.300604 0.608128 11.00000 0.15694 0.13248 = 0.15130 -0.02548 0.11918 -0.01636 AFIX 137 H05A 2 0.793589 0.296370 0.588878 11.00000 -1.50000 H05B 2 0.760510 0.284299 0.600960 11.00000 -1.50000 H05C 2 0.802461 0.291934 0.633738 11.00000 -1.50000 AFIX 0 C054 1 0.601789 0.355267 0.462943 11.00000 0.21604 0.12218 = 0.06430 0.00475 0.07703 -0.01516 AFIX 137 H05D 2 0.626748 0.342333 0.475550 11.00000 -1.50000 H05E 2 0.603696 0.384227 0.470705 11.00000 -1.50000 H05F 2 0.592554 0.353484 0.434705 11.00000 -1.50000 AFIX 0 C055 1 0.671236 0.269263 0.586173 11.00000 0.14706 0.14497 = 0.08977 -0.03429 0.06958 -0.04893 AFIX 137 H2 2 0.645768 0.258667 0.579442 11.00000 -1.50000 H 2 0.675305 0.294341 0.601714 11.00000 -1.50000 HA 2 0.689955 0.248495 0.601169 11.00000 -1.50000 AFIX 0 C056 1 0.575149 0.333748 0.474832 11.00000 0.13999 0.11650 = 0.05414 0.00399 0.03532 -0.00930 C74 1 0.703302 0.023110 0.868977 11.00000 0.06732 0.09537 = 0.12846 -0.00504 -0.02581 -0.00004 C55 1 0.719986 0.241602 0.922377 11.00000 0.17415 0.13515 = 0.08398 -0.04144 0.04544 -0.05266 AFIX 137 H55A 2 0.700768 0.260070 0.904172 11.00000 -1.50000 H55B 2 0.736708 0.257146 0.945372 11.00000 -1.50000 H55C 2 0.707620 0.219549 0.930151 11.00000 -1.50000 AFIX 0 C059 1 0.511686 0.424094 0.531613 11.00000 0.12122 0.14002 = 0.07298 0.03627 0.02530 0.01066 AFIX 137 H05G 2 0.522420 0.397542 0.529357 11.00000 -1.50000 H05H 2 0.508130 0.441354 0.509249 11.00000 -1.50000 H05I 2 0.487250 0.419632 0.532302 11.00000 -1.50000 AFIX 0 C05A 1 0.742098 0.179629 0.558635 11.00000 0.09382 0.19367 = 0.11132 0.00591 0.06277 0.00174 AFIX 137 H05J 2 0.734211 0.207550 0.561511 11.00000 -1.50000 H05K 2 0.759831 0.180896 0.546768 11.00000 -1.50000 H05L 2 0.754462 0.166600 0.584213 11.00000 -1.50000 AFIX 0 C13 1 0.493853 0.608505 0.654478 11.00000 0.14798 0.06088 = 0.08988 0.00643 -0.02305 -0.00670 AFIX 43 H13 2 0.470032 0.621573 0.641140 11.00000 -1.20000 AFIX 0 C05C 1 0.811299 0.368164 0.633641 11.00000 0.09233 0.14880 = 0.13545 -0.00986 0.07658 -0.02239 AFIX 137 H05M 2 0.824113 0.355667 0.659421 11.00000 -1.50000 H05N 2 0.804752 0.396730 0.636281 11.00000 -1.50000 H05O 2 0.828118 0.367568 0.620670 11.00000 -1.50000 AFIX 0 C52 1 0.766703 0.256622 0.895747 11.00000 0.14699 0.16402 = 0.04906 -0.00421 -0.00860 -0.09292 AFIX 137 H52A 2 0.780282 0.246206 0.881194 11.00000 -1.50000 H52B 2 0.784894 0.267178 0.920927 11.00000 -1.50000 H52C 2 0.749633 0.278825 0.881047 11.00000 -1.50000 AFIX 0 C05E 1 0.425377 0.103939 0.450571 11.00000 0.08422 0.20100 = 0.05977 -0.03101 0.00487 -0.02356 AFIX 137 H05P 2 0.429206 0.084686 0.471700 11.00000 -1.50000 H05Q 2 0.410146 0.090695 0.425605 11.00000 -1.50000 H05R 2 0.412221 0.128492 0.453323 11.00000 -1.50000 AFIX 0 C24 1 0.630474 0.557862 0.824392 11.00000 0.11850 0.10952 = 0.06991 -0.02179 0.01201 -0.03677 C05G 1 0.689080 0.176616 0.493360 11.00000 0.11999 0.20853 = 0.07869 0.01594 0.06233 0.02864 AFIX 137 H05S 2 0.669755 0.158717 0.474536 11.00000 -1.50000 H05T 2 0.708346 0.182892 0.484208 11.00000 -1.50000 H05U 2 0.677317 0.202236 0.496187 11.00000 -1.50000 AFIX 0 C30 1 0.725247 0.359400 0.957815 11.00000 0.07743 0.20868 = 0.04984 0.00843 -0.00334 0.03962 AFIX 137 H30A 2 0.717170 0.330770 0.951302 11.00000 -1.50000 H30B 2 0.737246 0.362712 0.986083 11.00000 -1.50000 H30C 2 0.743360 0.366547 0.947363 11.00000 -1.50000 AFIX 0 C05I 1 0.675172 0.278487 0.551230 11.00000 0.10994 0.12153 = 0.09230 -0.00434 0.04650 0.00147 C106 1 0.408231 0.290837 0.492138 11.00000 0.08076 0.13842 = 0.08461 -0.02626 -0.01326 0.01659 C54 1 0.769905 0.189418 0.928667 11.00000 0.12755 0.13444 = 0.06986 0.02282 -0.03513 -0.04710 AFIX 137 H54A 2 0.754623 0.168143 0.933335 11.00000 -1.50000 H54B 2 0.786874 0.201974 0.953406 11.00000 -1.50000 H54C 2 0.784871 0.176990 0.916437 11.00000 -1.50000 AFIX 0 C05L 1 0.807923 0.207676 0.706167 11.00000 0.08320 0.14135 = 0.15095 -0.01598 0.07375 -0.02052 AFIX 137 H05V 2 0.796903 0.189748 0.683362 11.00000 -1.50000 H05W 2 0.834999 0.211121 0.713576 11.00000 -1.50000 H05X 2 0.795458 0.234588 0.699989 11.00000 -1.50000 AFIX 0 C14 1 0.525058 0.632516 0.674437 11.00000 0.20043 0.06506 = 0.08144 0.00629 -0.01993 -0.02446 C62 1 0.594743 -0.171454 0.737720 11.00000 0.13939 0.06932 = 0.09972 -0.00630 0.02241 -0.00957 C87 1 0.520811 0.680127 0.677050 11.00000 0.16572 0.09451 = 0.11350 -0.00642 0.03256 -0.02651 N05P 3 0.680000 0.284321 0.523840 11.00000 0.17333 0.22893 = 0.09583 -0.00365 0.07882 0.00652 C32 1 0.667037 0.388786 0.957780 11.00000 0.10273 0.28567 = 0.05407 0.03101 0.02390 0.04328 AFIX 137 H32A 2 0.646265 0.407607 0.942995 11.00000 -1.50000 H32B 2 0.680440 0.398772 0.984496 11.00000 -1.50000 H32C 2 0.656856 0.361284 0.957935 11.00000 -1.50000 AFIX 0 C29 1 0.691855 0.386941 0.940686 11.00000 0.08770 0.16532 = 0.05898 -0.01534 0.00936 0.04725 C05S 1 0.536928 0.354142 0.451993 11.00000 0.18077 0.13846 = 0.04891 0.02419 0.01345 0.03084 AFIX 137 H05Y 2 0.533245 0.358926 0.425246 11.00000 -1.50000 HB 2 0.536117 0.380471 0.464124 11.00000 -1.50000 HC 2 0.516831 0.336149 0.451917 11.00000 -1.50000 AFIX 0 C05T 1 0.837530 0.397692 0.834932 11.00000 0.11889 0.23527 = 0.07326 -0.02172 0.01989 -0.09917 AFIX 137 H05Z 2 0.850587 0.376383 0.827152 11.00000 -1.50000 HD 2 0.856205 0.415356 0.854720 11.00000 -1.50000 HE 2 0.821873 0.414334 0.812281 11.00000 -1.50000 AFIX 0 C05U 1 0.717520 0.113232 0.526944 11.00000 0.20129 0.15539 = 0.18756 0.00297 0.14869 0.04750 AFIX 137 H05 2 0.733573 0.100757 0.552057 11.00000 -1.50000 HF 2 0.731223 0.113983 0.510688 11.00000 -1.50000 HG 2 0.694440 0.096878 0.514021 11.00000 -1.50000 AFIX 0 C94 1 0.418578 -0.081632 0.592986 11.00000 0.08696 0.14436 = 0.14609 -0.06240 0.02112 -0.04521 C05W 1 0.758773 0.362113 0.567958 11.00000 0.16194 0.16776 = 0.11083 0.02473 0.10336 0.03234 AFIX 137 H1 2 0.777408 0.359207 0.557349 11.00000 -1.50000 HH 2 0.753049 0.391319 0.568963 11.00000 -1.50000 HI 2 0.735593 0.347421 0.551326 11.00000 -1.50000 AFIX 0 C58 1 0.760361 -0.015879 0.884591 11.00000 0.06293 0.15317 = 0.22810 -0.08827 -0.00155 0.00745 AFIX 137 H58A 2 0.745884 -0.041483 0.876273 11.00000 -1.50000 H58B 2 0.785926 -0.022041 0.904243 11.00000 -1.50000 H58C 2 0.761821 -0.002634 0.862207 11.00000 -1.50000 AFIX 0 C56 1 0.742187 0.010943 0.900589 11.00000 0.09116 0.11042 = 0.12645 -0.01498 -0.01154 0.00206 C41 1 0.530058 0.321440 0.700772 11.00000 0.12991 0.13746 = 0.18380 0.05592 0.06090 -0.02366 AFIX 137 H41A 2 0.527555 0.291470 0.701224 11.00000 -1.50000 H41B 2 0.544171 0.328634 0.685774 11.00000 -1.50000 H41C 2 0.504888 0.333972 0.688711 11.00000 -1.50000 AFIX 0 C85 1 0.540348 0.696637 0.653360 11.00000 0.24499 0.13670 = 0.13424 0.02513 0.05700 -0.03537 AFIX 137 H85A 2 0.567791 0.694679 0.668515 11.00000 -1.50000 H85B 2 0.533219 0.725478 0.646701 11.00000 -1.50000 H85C 2 0.532695 0.680453 0.629511 11.00000 -1.50000 AFIX 0 C97 1 0.380564 0.266754 0.508015 11.00000 0.13566 0.14568 = 0.15494 -0.00009 -0.03323 -0.03568 AFIX 137 H97A 2 0.395962 0.254727 0.533538 11.00000 -1.50000 H97B 2 0.366728 0.244876 0.489757 11.00000 -1.50000 H97C 2 0.362563 0.286349 0.510184 11.00000 -1.50000 AFIX 0 C61 1 0.590219 -0.188263 0.771265 11.00000 0.19996 0.06988 = 0.25019 -0.02187 0.13110 -0.02276 AFIX 137 H61A 2 0.594209 -0.166344 0.790265 11.00000 -1.50000 H61B 2 0.608777 -0.210197 0.783246 11.00000 -1.50000 H61C 2 0.564658 -0.199446 0.762630 11.00000 -1.50000 AFIX 0 C57 1 0.739446 -0.009442 0.935124 11.00000 0.13005 0.17670 = 0.12644 0.01168 -0.02140 0.01260 AFIX 137 H57A 2 0.734672 0.011540 0.950917 11.00000 -1.50000 H57B 2 0.763225 -0.023627 0.950856 11.00000 -1.50000 H57C 2 0.718675 -0.029385 0.925871 11.00000 -1.50000 AFIX 0 C43 1 0.585845 0.237651 0.759817 11.00000 0.29082 0.11633 = 0.17895 -0.02701 0.16888 -0.01537 AFIX 137 H43A 2 0.598647 0.237316 0.788237 11.00000 -1.50000 H43B 2 0.562606 0.253923 0.751310 11.00000 -1.50000 H43C 2 0.602561 0.249931 0.749594 11.00000 -1.50000 AFIX 0 C28 1 0.649572 0.582194 0.893029 11.00000 0.24831 0.17820 = 0.09726 -0.06314 0.03108 -0.09881 AFIX 137 H28A 2 0.626663 0.566738 0.888829 11.00000 -1.50000 H28B 2 0.649248 0.608765 0.905017 11.00000 -1.50000 H28C 2 0.671865 0.566504 0.910192 11.00000 -1.50000 AFIX 0 C42 1 0.550466 0.336860 0.740819 11.00000 0.13465 0.15852 = 0.16159 0.04295 0.06371 -0.04013 PART 1 C95 1 0.815064 0.383637 0.886289 41.00000 0.07385 0.19688 = 0.03857 -0.02610 -0.00541 -0.05008 AFIX 137 H95A 2 0.789788 0.390422 0.883896 41.00000 -1.50000 H95B 2 0.832524 0.406101 0.899587 41.00000 -1.50000 H95C 2 0.823897 0.358206 0.901287 41.00000 -1.50000 AFIX 0 PART 0 C107 1 0.383712 0.323397 0.467588 11.00000 0.13921 0.16716 = 0.10128 0.00945 -0.06302 0.00726 AFIX 137 H10A 2 0.362221 0.327343 0.473946 11.00000 -1.50000 H10B 2 0.374447 0.315530 0.440245 11.00000 -1.50000 H10C 2 0.398071 0.349094 0.472154 11.00000 -1.50000 AFIX 0 C99 1 0.662450 0.480166 0.680632 11.00000 0.15087 0.22006 = 0.14032 -0.01362 0.07243 -0.08540 AFIX 137 H99A 2 0.678019 0.460541 0.674402 11.00000 -1.50000 H99B 2 0.678042 0.494031 0.705149 11.00000 -1.50000 H99C 2 0.651964 0.500624 0.659839 11.00000 -1.50000 AFIX 0 C59 1 0.767336 0.049401 0.919838 11.00000 0.09194 0.13447 = 0.21173 -0.05602 -0.06240 0.01003 AFIX 137 H59A 2 0.777776 0.060294 0.902546 11.00000 -1.50000 H59B 2 0.788042 0.041380 0.944604 11.00000 -1.50000 H59C 2 0.751933 0.070603 0.924412 11.00000 -1.50000 AFIX 0 C27 1 0.650962 0.588962 0.856126 11.00000 0.20227 0.13984 = 0.10673 -0.06281 0.03841 -0.08664 C86 1 0.481523 0.695432 0.658741 11.00000 0.23435 0.09689 = 0.14087 0.00064 0.02282 0.00889 AFIX 137 H86A 2 0.467079 0.679815 0.634954 11.00000 -1.50000 H86B 2 0.481499 0.724641 0.652366 11.00000 -1.50000 H86C 2 0.469924 0.691995 0.676753 11.00000 -1.50000 AFIX 0 C88 1 0.542379 0.692298 0.721468 11.00000 0.23976 0.12196 = 0.13947 -0.02217 0.03193 -0.04455 AFIX 137 H88A 2 0.537896 0.671237 0.737386 11.00000 -1.50000 H88B 2 0.533037 0.718904 0.725763 11.00000 -1.50000 H88C 2 0.569538 0.694279 0.728715 11.00000 -1.50000 AFIX 0 C109 1 0.839736 0.334925 0.864070 11.00000 0.10481 0.20570 = 0.19519 0.06372 -0.02471 -0.03507 AFIX 137 H10D 2 0.829111 0.316389 0.877074 11.00000 -1.50000 H10E 2 0.865831 0.341821 0.881877 11.00000 -1.50000 H10F 2 0.839393 0.321339 0.840997 11.00000 -1.50000 AFIX 0 C101 1 0.421326 0.256550 0.474276 11.00000 0.14715 0.19739 = 0.14721 -0.07273 -0.06315 0.02668 AFIX 3 H10G 2 0.441896 0.264420 0.467516 11.00000 -1.50000 H10H 2 0.429926 0.234410 0.493566 11.00000 -1.50000 H10I 2 0.399656 0.246990 0.450946 11.00000 -1.50000 AFIX 0 C31 1 0.712898 0.431073 0.955964 11.00000 0.22751 0.19781 = 0.13081 -0.04750 -0.00658 0.00244 AFIX 137 H31A 2 0.725415 0.439505 0.939738 11.00000 -1.50000 H31B 2 0.731751 0.428364 0.982955 11.00000 -1.50000 H31C 2 0.694162 0.451846 0.954370 11.00000 -1.50000 AFIX 0 C60 1 0.638254 -0.182550 0.750132 11.00000 0.21849 0.14390 = 0.20030 0.01904 0.11730 0.06932 AFIX 137 H60A 2 0.647428 -0.167301 0.733728 11.00000 -1.50000 H60B 2 0.640709 -0.212150 0.746901 11.00000 -1.50000 H60C 2 0.653236 -0.174984 0.777359 11.00000 -1.50000 AFIX 0 PART 1 C64 1 0.582419 -0.191783 0.699861 31.00000 0.17394 0.07569 = 0.11810 -0.01522 0.04496 0.00379 AFIX 137 H64A 2 0.554990 -0.188853 0.685220 31.00000 -1.50000 H64B 2 0.588996 -0.221047 0.703764 31.00000 -1.50000 H64C 2 0.595050 -0.179012 0.685338 31.00000 -1.50000 AFIX 0 PART 0 C44 1 0.576175 0.194187 0.744890 11.00000 0.15625 0.13513 = 0.16318 -0.02451 0.09013 -0.00157 C40 1 0.549287 0.330950 0.783868 11.00000 0.34639 0.24945 = 0.30288 0.06084 0.21880 -0.02162 AFIX 137 H40A 2 0.532651 0.307884 0.782486 11.00000 -1.50000 H40B 2 0.539677 0.356177 0.790503 11.00000 -1.50000 H40C 2 0.574844 0.325328 0.803810 11.00000 -1.50000 AFIX 0 C25 1 0.685928 0.604955 0.852875 11.00000 0.23592 0.26309 = 0.20952 -0.05526 0.07188 -0.15225 AFIX 137 H25A 2 0.708369 0.590916 0.871920 11.00000 -1.50000 H25B 2 0.688302 0.634624 0.857921 11.00000 -1.50000 H25C 2 0.683660 0.599638 0.826685 11.00000 -1.50000 AFIX 0 C26 1 0.631425 0.629178 0.843469 11.00000 0.35113 0.17561 = 0.17696 -0.09322 0.05136 -0.00872 AFIX 137 H26A 2 0.633671 0.638539 0.820140 11.00000 -1.50000 H26B 2 0.643067 0.649470 0.864235 11.00000 -1.50000 H26C 2 0.604660 0.626035 0.837689 11.00000 -1.50000 AFIX 0 PART 1 C108 1 0.321942 0.118527 0.548301 21.00000 0.04949 0.15607 = 0.08738 0.01922 0.02179 0.01917 AFIX 137 H10J 2 0.326167 0.144315 0.562880 21.00000 -1.50000 H10K 2 0.326039 0.095218 0.565947 21.00000 -1.50000 H10L 2 0.295947 0.117832 0.527985 21.00000 -1.50000 AFIX 0 C92 1 0.340977 0.145452 0.498717 21.00000 0.06018 0.17549 = 0.06043 0.00925 -0.00624 -0.00779 AFIX 137 H92A 2 0.317143 0.138230 0.476653 21.00000 -1.50000 H92B 2 0.361552 0.144799 0.490618 21.00000 -1.50000 H92C 2 0.338996 0.173142 0.507833 21.00000 -1.50000 AFIX 0 C103 1 0.343875 0.072812 0.509355 21.00000 0.10047 0.17973 = 0.10617 -0.04725 0.00175 -0.02135 AFIX 137 H10M 2 0.345087 0.050816 0.527416 21.00000 -1.50000 H10N 2 0.364127 0.069002 0.501082 21.00000 -1.50000 H10O 2 0.319344 0.071919 0.486630 21.00000 -1.50000 AFIX 0 PART 2 C93 1 0.324159 0.088721 0.542799 -21.00000 0.03875 0.11823 = 0.06595 0.00544 -0.01048 -0.01882 AFIX 137 H93A 2 0.328710 0.095767 0.569416 -21.00000 -1.50000 H93B 2 0.330503 0.059737 0.541680 -21.00000 -1.50000 H93C 2 0.297469 0.093304 0.525376 -21.00000 -1.50000 AFIX 0 C89 1 0.330722 0.156604 0.535798 -21.00000 0.04023 0.16314 = 0.11647 -0.01383 0.00636 0.02476 AFIX 137 H89A 2 0.304751 0.158792 0.515608 -21.00000 -1.50000 H89B 2 0.345528 0.180087 0.533914 -21.00000 -1.50000 H89C 2 0.330527 0.156539 0.561389 -21.00000 -1.50000 AFIX 0 C90 1 0.346117 0.110078 0.492060 -21.00000 0.05374 0.17542 = 0.05156 -0.01247 -0.01465 -0.01806 AFIX 137 H90A 2 0.320291 0.101880 0.474552 -21.00000 -1.50000 H90B 2 0.363807 0.088539 0.492531 -21.00000 -1.50000 H90C 2 0.352397 0.135872 0.482879 -21.00000 -1.50000 AFIX 0 C63 1 0.545365 -0.186023 0.711838 -31.00000 0.09762 0.06385 = 0.15721 -0.01660 0.02009 -0.02618 AFIX 137 H63A 2 0.532895 -0.183316 0.729146 -31.00000 -1.50000 H63B 2 0.543652 -0.214620 0.703104 -31.00000 -1.50000 H63C 2 0.532914 -0.167992 0.689304 -31.00000 -1.50000 AFIX 0 PART 0 C100 1 0.594559 0.448602 0.817710 11.00000 0.04650 0.08569 = 0.05159 -0.00900 0.01155 -0.00973 AFIX 23 H10P 2 0.582900 0.453693 0.835742 11.00000 -1.20000 H10Q 2 0.575525 0.434451 0.794603 11.00000 -1.20000 AFIX 0 PART 2 C45 1 0.527303 0.186163 0.703660 61.00000 0.12515 0.13894 = 0.15169 -0.04753 0.09601 -0.00503 AFIX 137 H45A 2 0.522704 0.207008 0.683574 61.00000 -1.50000 H45B 2 0.508169 0.188650 0.713658 61.00000 -1.50000 H45C 2 0.525867 0.158700 0.692515 61.00000 -1.50000 AFIX 0 C10A 1 0.804645 0.426883 0.862163 -41.00000 0.09363 0.15320 = 0.11301 -0.06520 0.02917 -0.05168 AFIX 137 H10R 2 0.797325 0.444749 0.839392 -41.00000 -1.50000 H10S 2 0.827406 0.437900 0.883437 -41.00000 -1.50000 H10T 2 0.784042 0.425750 0.870201 -41.00000 -1.50000 AFIX 0 PART 1 C104 1 0.388117 -0.088629 0.602149 51.00000 0.10018 0.12483 = 0.11495 -0.04552 0.06664 -0.06971 AFIX 137 H10U 2 0.396100 -0.106932 0.624688 51.00000 -1.50000 H10V 2 0.367367 -0.101462 0.579958 51.00000 -1.50000 H10W 2 0.379551 -0.062394 0.608218 51.00000 -1.50000 AFIX 0 C102 1 0.440091 -0.126551 0.588149 51.00000 0.11715 0.10493 = 0.10883 -0.03776 0.04634 -0.05777 AFIX 137 H10X 2 0.456740 -0.120324 0.575675 51.00000 -1.50000 H10Y 2 0.420698 -0.146244 0.572188 51.00000 -1.50000 HJ 2 0.454986 -0.138455 0.613852 51.00000 -1.50000 AFIX 0 C105 1 0.408789 -0.073845 0.552218 51.00000 0.12145 0.16065 = 0.09021 -0.07934 0.03295 -0.07832 AFIX 137 H10Z 2 0.395978 -0.047205 0.544691 51.00000 -1.50000 HK 2 0.391951 -0.095632 0.536338 51.00000 -1.50000 HL 2 0.431848 -0.073455 0.548177 51.00000 -1.50000 AFIX 0 PART 2 C96 1 0.429790 -0.108141 0.571980 -51.00000 0.13108 0.13112 = 0.13336 -0.06993 0.04928 -0.04579 AFIX 137 H96A 2 0.426765 -0.094802 0.547787 -51.00000 -1.50000 H96B 2 0.414231 -0.133064 0.565947 -51.00000 -1.50000 H96C 2 0.456387 -0.115498 0.587196 -51.00000 -1.50000 AFIX 0 C91 1 0.423841 -0.115836 0.630391 -51.00000 0.11595 0.10308 = 0.16577 -0.05933 0.04965 -0.02947 AFIX 137 H91A 2 0.448836 -0.128750 0.640257 -51.00000 -1.50000 H91B 2 0.404265 -0.137107 0.620419 -51.00000 -1.50000 H91C 2 0.421368 -0.100804 0.651439 -51.00000 -1.50000 AFIX 0 C98 1 0.379960 -0.067393 0.584949 -51.00000 0.07572 0.13466 = 0.11095 -0.05291 0.03416 -0.06707 AFIX 137 H98A 2 0.379255 -0.058953 0.609280 -51.00000 -1.50000 H98B 2 0.361928 -0.089842 0.573204 -51.00000 -1.50000 H98C 2 0.373180 -0.043978 0.567052 -51.00000 -1.50000 AFIX 0 PART 3 C31A 1 0.561968 0.173390 0.768604 -61.00000 0.06218 0.06350 = 0.06071 -0.00851 0.03837 -0.01284 AFIX 137 H31D 2 0.536668 0.162666 0.752364 -61.00000 -1.50000 H31E 2 0.560596 0.192613 0.787739 -61.00000 -1.50000 H31F 2 0.578844 0.150548 0.782062 -61.00000 -1.50000 AFIX 0 HKLF 4 REM ZN0621_0m_a.res in C2/c REM R1 = 0.0999 for 29181 Fo > 4sig(Fo) and 0.1168 for all 38766 data REM 2343 parameters refined using 326 restraints END WGHT 0.1857 96.2490 REM Highest difference peak 1.982, deepest hole -1.242, 1-sigma level 0.085 Q1 1 0.6100 0.3890 0.7713 11.00000 0.05 1.98 Q2 1 0.6590 0.4376 0.7577 11.00000 0.05 1.83 Q3 1 0.5673 0.3706 0.6598 11.00000 0.05 1.59 Q4 1 0.5788 0.4284 0.6307 11.00000 0.05 1.54 Q5 1 0.5444 0.3317 0.6709 11.00000 0.05 1.40 Q6 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8 1.8852 -0.4470 35 11 9 3.6824 0.5509 35 13 0 6.5790 -0.1801 35 13 1 1.5085 -0.1488 35 13 2 -0.6439 0.1811 35 13 3 -6.5846 0.0584 35 13 4 -1.0786 0.0669 35 13 5 3.1730 -0.2912 35 13 6 0.0418 -0.2256 35 13 7 -1.1099 1.7398 35 13 8 1.4011 -0.6078 35 15 0 0.8901 -0.1973 35 15 1 2.8174 -0.1517 35 15 2 1.5108 0.5501 35 15 3 0.6555 0.5838 35 15 4 1.0503 0.2199 35 15 5 1.1152 -0.9234 35 15 6 -0.4970 -0.0388 35 15 7 -0.8445 -0.7924 35 17 0 -0.2151 -0.2087 35 17 1 -6.0868 -0.2809 35 17 2 -6.4615 -0.0813 35 17 3 -3.1121 -0.1388 35 17 4 4.4711 0.5393 35 17 5 -3.3881 1.0722 35 19 0 2.2312 0.3037 35 19 1 -5.0543 0.5305 35 19 2 0.5899 0.5426 35 19 3 -0.0674 -0.8877 35 21 0 0.9857 -0.7973 36 0 0 0.1426 1.1557 36 0 2 -4.8105 -0.6246 36 0 4 -0.6190 -2.4535 36 0 6 1.0228 0.3806 36 0 8 2.4936 2.7328 36 0 10 -2.1578 -1.6837 36 2 0 4.1359 0.2045 36 2 1 2.5738 0.0524 36 2 2 0.8226 1.6023 36 2 3 5.5943 1.5074 36 2 4 -4.0860 -0.3202 36 2 5 -0.2579 -0.7746 36 2 6 -2.1987 0.4222 36 2 7 -0.6091 -0.0271 36 2 8 0.9261 -0.3897 36 2 9 0.0439 -0.9248 36 2 10 1.5356 -0.6272 36 4 0 -7.5001 0.6114 36 4 1 0.9701 -0.4648 36 4 2 -4.5128 -0.0689 36 4 3 0.4578 0.7419 36 4 4 -1.4953 -1.4311 36 4 5 -0.2827 -0.3616 36 4 6 1.1278 0.6960 36 4 7 2.2024 -0.0539 36 4 8 2.4319 0.3153 36 4 9 -2.3939 -0.2883 36 4 10 -3.2177 -1.1582 36 6 0 -4.9096 0.3944 36 6 1 2.3882 -0.3861 36 6 2 1.4263 -0.0844 36 6 3 0.0235 0.5790 36 6 4 -0.5311 0.2911 36 6 5 -4.6263 -0.1867 36 6 6 -1.3058 0.4748 36 6 7 -2.1159 -0.6348 36 6 8 1.0057 0.4574 36 6 9 -2.4457 1.2498 36 6 10 -3.5227 -1.1133 36 8 0 -8.2718 0.5654 36 8 1 3.1665 -0.3053 36 8 2 6.4186 -0.1326 36 8 3 -0.6465 -0.1282 36 8 4 -0.9234 -0.1019 36 8 5 -4.9562 -0.0457 36 8 6 -1.4088 0.9461 36 8 7 -0.6085 -0.5505 36 8 8 -2.1135 -0.4559 36 8 9 -4.5717 0.0856 36 10 0 -0.6203 -0.1753 36 10 1 1.7958 0.1325 36 10 2 3.7474 -0.0597 36 10 3 -0.1023 -0.1754 36 10 4 2.7399 0.4029 36 10 5 0.4703 -1.2443 36 10 6 3.3213 0.5386 36 10 7 0.2492 -0.3220 36 10 8 -3.4254 -0.2906 36 12 0 -0.6094 0.4745 36 12 1 3.3307 -0.2755 36 12 2 3.0375 -0.1941 36 12 3 -0.5819 -0.2320 36 12 4 1.3231 0.7715 36 12 5 -0.6534 0.4906 36 12 6 0.7150 0.4517 36 12 7 2.0455 0.7110 36 14 0 2.4214 0.1122 36 14 1 1.3420 0.3961 36 14 2 2.6442 -0.3288 36 14 3 0.9819 -1.0272 36 14 4 2.0579 0.5179 36 14 5 -2.6511 -1.0067 36 14 6 0.8371 0.3039 36 16 0 -1.9526 0.4512 36 16 1 4.2629 -0.3533 36 16 2 -0.1914 0.2663 36 16 3 -3.3362 0.7213 36 16 4 0.0130 -0.1381 36 18 0 2.7686 -0.7022 36 18 1 -0.1538 -1.1425 36 18 2 -0.6250 0.0107 36 20 0 5.2441 0.2264 37 1 0 5.6056 0.3613 37 1 1 1.8142 1.7708 37 1 2 2.5017 -0.3216 37 1 3 1.6323 -1.3490 37 1 4 1.5796 -1.6907 37 1 5 0.9832 -0.3522 37 1 6 -1.5869 -0.2378 37 1 7 -1.4538 -1.0128 37 1 8 -0.5543 1.4726 37 1 9 3.2557 1.2216 37 3 0 -1.7511 -0.0756 37 3 1 4.4769 0.2618 37 3 2 1.9044 0.1722 37 3 3 -0.8455 0.0188 37 3 4 1.5809 -0.1476 37 3 5 -0.0069 0.1543 37 3 6 -0.3278 0.6484 37 3 7 -0.8871 -0.8609 37 3 8 -0.1309 -0.1590 37 3 9 0.9492 0.0681 37 5 0 0.5256 -0.6944 37 5 1 -2.6524 0.2860 37 5 2 -1.1723 0.1558 37 5 3 0.4506 0.5016 37 5 4 -1.0388 0.3696 37 5 5 4.9659 -1.1075 37 5 6 -0.8557 -0.6251 37 5 7 -1.0492 0.4351 37 5 8 0.3520 -0.8561 37 7 0 -3.0323 -0.0445 37 7 1 -0.4071 0.1739 37 7 2 -0.8031 -0.2568 37 7 3 1.9766 0.9621 37 7 4 -0.2106 -0.3455 37 7 5 -6.1568 -1.1554 37 7 6 3.8158 0.6043 37 7 7 1.5192 1.1952 37 7 8 1.8219 0.4905 37 9 0 -0.2903 -0.8590 37 9 1 -3.1529 0.3061 37 9 2 2.2502 -0.0838 37 9 3 5.6931 0.3814 37 9 4 1.8019 0.9104 37 9 5 5.0456 -0.4264 37 9 6 -3.8062 -0.4861 37 9 7 3.7648 1.1670 37 11 0 -6.8730 -0.5068 37 11 1 -2.1970 0.7988 37 11 2 -2.4137 -0.3821 37 11 3 10.5160 0.2263 37 11 4 -0.8652 -0.4024 37 11 5 -4.1259 -0.0646 37 11 6 3.4537 -1.1870 37 13 0 -1.0990 -0.8351 37 13 1 1.8906 -0.0019 37 13 2 -1.5526 -0.2131 37 13 3 -0.4141 -0.7478 37 13 4 -0.3800 1.0744 37 13 5 6.5725 1.6098 37 15 0 -5.2098 -0.0908 37 15 1 3.7233 1.0772 37 15 2 0.3955 -1.1233 37 15 3 -0.8563 -0.5221 37 17 0 3.3124 0.2650 37 17 1 1.3226 -0.0062 38 0 0 -0.4524 2.1972 38 0 2 -3.0745 -3.4684 38 0 4 2.8575 -1.1305 38 0 6 3.0234 2.2132 38 2 0 -5.1531 -0.2190 38 2 1 0.5685 1.5506 38 2 2 -2.5909 0.2329 38 2 3 -4.9837 -0.5735 38 2 4 1.8026 0.1733 38 2 5 3.5371 -0.5086 38 2 6 4.6854 0.1838 38 2 7 -2.9839 0.1093 38 4 0 1.4531 1.6411 38 4 1 0.6915 0.4223 38 4 2 0.1431 -1.0543 38 4 3 -4.7803 0.5690 38 4 4 -0.0452 0.1449 38 4 5 0.3946 -0.3427 38 4 6 -1.5283 0.1431 38 4 7 -0.6667 -0.3182 38 6 0 0.1577 -0.1906 38 6 1 -3.1462 0.2159 38 6 2 -4.7293 -0.2845 38 6 3 0.0546 0.8144 38 6 4 4.2677 1.4732 38 6 5 1.1800 -0.4159 38 6 6 -0.1287 0.0421 38 6 7 -1.6195 -0.1198 38 8 0 4.4003 -0.0721 38 8 1 -6.2175 -0.5758 38 8 2 2.4620 -0.3889 38 8 3 -1.2958 -0.3516 38 8 4 0.8064 0.6195 38 8 5 -0.9738 0.5597 38 8 6 -4.8049 -0.5088 38 10 0 5.1024 0.0336 38 10 1 -3.3206 0.2548 38 10 2 -2.1100 -0.2542 38 10 3 4.4402 -0.0577 38 10 4 -0.8375 -0.1153 38 10 5 0.5947 0.4465 38 12 0 -0.8137 -0.6224 38 12 1 -5.5382 -0.8077 38 12 2 0.0211 1.0121 38 12 3 -0.4674 -0.2469 38 12 4 1.3988 -0.8632 38 14 0 -3.9335 -0.8423 38 14 1 -3.5449 -0.2595 38 14 2 -3.5034 -0.0379 38 16 0 -0.6696 0.6736 39 1 0 -6.8039 0.0071 39 1 1 -2.0081 -0.5270 39 1 2 -5.1352 -0.7255 39 1 3 -0.5248 -0.5499 39 1 4 -2.7144 -0.6721 39 1 5 -0.6020 -0.2645 39 1 6 1.5043 0.7151 39 3 0 -1.9653 0.4419 39 3 1 0.6514 -0.4066 39 3 2 -2.0014 -0.1608 39 3 3 -3.8600 0.6249 39 3 4 -3.0033 -0.1585 39 3 5 -3.0544 -0.7216 39 3 6 1.9968 0.2628 39 5 0 0.9610 0.1655 39 5 1 5.2344 0.6242 39 5 2 1.8492 0.0003 39 5 3 -3.3283 -1.2103 39 5 4 -0.8433 0.6773 39 5 5 -2.0153 -0.5267 39 7 0 1.2836 0.4387 39 7 1 -0.2999 0.1756 39 7 2 0.3878 0.2149 39 7 3 -3.7219 -0.6696 39 7 4 1.9372 0.3421 39 9 0 3.9459 -0.0121 39 9 1 1.3507 -0.0917 39 9 2 -2.5386 -0.0991 39 9 3 -4.2811 -1.0376 39 9 4 2.9898 0.6712 39 11 0 2.7219 1.3258 39 11 1 -3.5361 0.2109 39 11 2 0.8615 -0.0583 39 11 3 -1.8847 -0.8152 39 13 0 2.8312 0.1006 39 13 1 -4.3976 0.0239 40 0 0 5.7920 -0.6529 40 0 2 0.7281 -3.0132 40 0 4 0.9421 3.6714 40 2 0 1.1723 -0.2627 40 2 1 -0.5881 0.3058 40 2 2 -1.4005 -1.7472 40 2 3 1.2257 -2.1158 40 2 4 1.4041 -0.5646 40 4 0 2.9563 -0.3280 40 4 1 0.7583 0.1801 40 4 2 3.6140 0.8475 40 4 3 2.3390 -0.4561 40 4 4 -1.6880 -0.7209 40 6 0 -1.0635 -0.5412 40 6 1 2.3179 1.3320 40 6 2 4.0692 0.3656 40 6 3 2.3376 -0.9556 40 8 0 -2.1259 -0.2579 40 8 1 1.3765 0.2412 40 8 2 0.4985 1.0080 40 10 0 -1.0705 -0.6059 40 10 1 5.1532 0.3410 40 12 0 3.8365 0.5486 41 1 0 2.5203 -0.9792 41 1 1 2.1589 0.7015 41 1 2 -0.5791 0.7749 41 3 0 -2.2406 0.5428 41 3 1 -2.8370 1.0526 41 3 2 0.9250 0.3767 41 5 0 -0.0240 0.2944 41 5 1 -1.2531 -0.0313 41 7 0 -0.7499 -0.1393 41 7 1 -3.8796 -0.3104 41 9 0 -2.3629 -0.0980 42 0 0 0.0203 -3.8645 42 2 0 -2.2115 0.0032 0 0 0 0.0 0.0 ; _shelx_fab_checksum 44708 _olex2_submission_special_instructions 'No special instructions were received' ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_Ti16L4-1-HGa _audit_block_doi 10.5517/ccdc.csd.cc2bzp45 _database_code_depnum_ccdc_archive 'CCDC 2174437' loop_ _audit_author_name _audit_author_address 'Chao chaoliu' ;Central South University China ; _audit_update_record ; 2023-08-09 deposited with the CCDC. 2023-11-29 downloaded from the CCDC. ; _audit_creation_date 2023-03-24 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C368 H420 O76 Ti16, 2(C2 H3 N), 30[H2O], 1.5[H2O], 6[H2O], 1.5[H2O]' _chemical_formula_sum 'C372 H426 N2 O76 Ti16' _chemical_formula_weight 6907.52 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.3343 1.4243 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 38.8238(16) _cell_length_b 32.5568(14) _cell_length_c 37.8922(16) _cell_angle_alpha 90 _cell_angle_beta 115.418(2) _cell_angle_gamma 90 _cell_volume 43259(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9494 _cell_measurement_temperature 150 _cell_measurement_theta_max 51.34 _cell_measurement_theta_min 3.09 _shelx_estimated_absorpt_T_max 0.593 _shelx_estimated_absorpt_T_min 0.443 _exptl_absorpt_coefficient_mu 1.943 _exptl_absorpt_correction_T_max 0.7501 _exptl_absorpt_correction_T_min 0.5611 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1462 before and 0.1015 after correction. The Ratio of minimum to maximum transmission is 0.7480. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear reddish pink' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary pink _exptl_crystal_density_diffrn 1.061 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 14528 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0758 _diffrn_reflns_av_unetI/netI 0.0461 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 45 _diffrn_reflns_limit_h_min -45 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 258562 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 51.539 _diffrn_reflns_theta_max 51.539 _diffrn_reflns_theta_min 2.351 _diffrn_ambient_temperature 150 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX2 microsource' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 2.86 _diffrn_source_power 0.1997996 _diffrn_source_target Mo _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 69.86 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 27109 _reflns_number_total 35703 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_collection 'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.829 _refine_diff_density_min -0.660 _refine_diff_density_rms 0.075 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2225 _refine_ls_number_reflns 35703 _refine_ls_number_restraints 375 _refine_ls_R_factor_all 0.0926 _refine_ls_R_factor_gt 0.0810 _refine_ls_restrained_S_all 1.144 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1836P)^2^+21.9787P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2623 _refine_ls_wR_factor_ref 0.2729 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C38-C36 2.2 with sigma of 0.01 C5-C15A 2.2 with sigma of 0.01 C34-C6 1.45 with sigma of 0.01 C34-C29 2.4 with sigma of 0.01 C29-C6 1.45 with sigma of 0.01 C22A-C23A 2.2 with sigma of 0.01 C19-C20 1.45 with sigma of 0.01 C37-C39 1.45 with sigma of 0.01 C43-C45 1.45 with sigma of 0.01 H21A-H03V 2 with sigma of 0.01 H36A-H38A 2 with sigma of 0.01 C05D-C24 \\sim C05D-C24A with sigma of 0.02 C05D-C22 \\sim C05D-C22A with sigma of 0.02 C05D-C23 \\sim C05D-C23A with sigma of 0.02 Ti07-O1 \\sim Ti07-O1A with sigma of 0.02 Ti08-O6 \\sim Ti08-O6A with sigma of 0.04 O1-C02V \\sim O1A-C02V with sigma of 0.02 C02D-O6 \\sim C02D-O6A with sigma of 0.04 C35-C15 \\sim C35-C15A with sigma of 0.02 C35-C14 \\sim C35-C5 with sigma of 0.02 C35-C13 \\sim C35-C27 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C28 \\sim C8 \\sim C9 \\sim C7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A C27 \\sim C35 \\sim C5 \\sim C15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A C37 \\sim C38 \\sim C36 \\sim C39: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A C29 \\sim C6 \\sim C33 \\sim C34: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A C19 \\sim C44 \\sim C20 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A Uanis(C7) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Rigid body (RIGU) restrains C15A, C5, C27 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C15, C14, C13 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C24A)=Sof(H24D)=Sof(H24E)= Sof(H24F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1) Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)= Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1) Sof(O6A)=1-FVAR(2) Sof(O6)=FVAR(2) Sof(O1A)=1-FVAR(3) Sof(O1)=FVAR(3) Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)= Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=1-FVAR(4) Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)= Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(4) 6.a Riding coordinates: C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C34(H34A,H34B,H34C), C27(H27A,H27B, H27C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C) 6.b Secondary CH2 refined with riding coordinates: C018(H01A,H01B), C01V(H01C,H01D), C021(H02A,H02B), C023(H02C,H02D), C027(H02E, H02F), C02C(H02G,H02H), C02I(H02K,H02L), C02J(H02M,H02N), C02L(H02O,H02P), C02T(H02S,H02T), C02W(H02U,H02V), C02Z(H02W,H02Y), C031(H03A,H03B), C03M(H03C, H03E), C03S(H03G,H03H), C043(H04A,H04B) 6.c Aromatic/amide H refined with riding coordinates: C01H(H01H), C01J(H01J), C020(H020), C029(H029), C02E(H02I), C02H(H02J), C02M(H02Q), C02N(H02R), C02X(H02X), C032(H032), C034(H034), C038(H038), C039(H039), C03D(H03D), C03F(H03F), C03J(H03J), C03L(H03L), C03Q(H03Q), C03T(H03T), C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X), C03Y(H03Y), C03Z(H03Z), C041(H041), C044(H044), C045(H045), C048(H048), C04A(H04C), C04B(H04D), C04H(H04K), C057(H057), C05B(H05B) 6.d Idealised Me refined as rotating group: C04E(H04E,H04F,H04G), C04F(H04H,H04I,H04J), C04I(H04L,H04M,H04N), C04M(H04O, H04P,H04Q), C04R(H04R,H04S,H04T), C04V(H04U,H04V,H04W), C04Y(H04X,H04Y,H), C04Z(H04Z,HA,HB), C32(H32A,H32B,H32C), C10(H10A,H10B,H10C), C11(H11A,H11B, H11C), C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C29(H29A,H29B,H29C), C17(H17A, H17B,H17C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C05U(H05A,H05C,H05D), C15(H15A,H15B,H15C), C05X(H05E,H05F,H05G), C4(H4A,H4B,H4C), C062(H06A,H06B, H06C), C065(H06D,H06E,H06F), C24(H24A,H24B,H24C), C068(H06G,H06H,H06I), C3(H3A, H3B,H3C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C06E(H06J,H06K,H06L), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C7(H7A,H7B,H7C), C25(H25A,H25B,H25C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C19(H19A,H19B, H19C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C44(H44A,H44B,H44C), C23(H23A, H23B,H23C), C22A(H22D,H22E,H22F), C24A(H24D,H24E,H24F), C23A(H23D,H23E,H23F), C5(H5A,H5B,H5C), C15A(H15D,H15E,H15F), C39(H39A,H39B,H39C), C45(H45A,H45B, H45C), C1(H1A,H1B,H1C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary ? _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ti01 Ti 0.43533(2) 0.95494(2) 0.26402(2) 0.05208(17) Uani 1 1 d . . . . . Ti02 Ti 0.47328(2) 0.54438(2) 0.30717(2) 0.05426(18) Uani 1 1 d . . . . . Ti03 Ti 0.35832(2) 0.66621(2) 0.31276(2) 0.05230(17) Uani 1 1 d . . . . . Ti04 Ti 0.40244(2) 0.82683(2) 0.36135(2) 0.05392(18) Uani 1 1 d . . . . . Ti05 Ti 0.43252(2) 0.61122(2) 0.35592(2) 0.05977(19) Uani 1 1 d . . . . . Ti06 Ti 0.45510(2) 0.91223(2) 0.34569(2) 0.05922(19) Uani 1 1 d . . . . . Ti07 Ti 0.37790(2) 0.87823(3) 0.28362(2) 0.0734(2) Uani 1 1 d D . . . . Ti08 Ti 0.39253(2) 0.58773(3) 0.26787(2) 0.0801(3) Uani 1 1 d D . . . . O009 O 0.51102(7) 0.50368(8) 0.22698(7) 0.0582(6) Uani 1 1 d . . . . . O00A O 0.34814(7) 0.71431(8) 0.34421(7) 0.0555(6) Uani 1 1 d . . . . . O00B O 0.36600(7) 0.77957(8) 0.36435(7) 0.0590(6) Uani 1 1 d . . . . . O00C O 0.47495(7) 0.91445(7) 0.25734(7) 0.0534(6) Uani 1 1 d . . . . . O00D O 0.38844(7) 0.62959(8) 0.30255(7) 0.0560(6) Uani 1 1 d . . . . . O00E O 0.48823(7) 0.58488(8) 0.27235(7) 0.0563(6) Uani 1 1 d . . . . . O00F O 0.39606(6) 0.71284(8) 0.31208(7) 0.0533(6) Uani 1 1 d . . . . . O00G O 0.41205(7) 0.77848(8) 0.32937(7) 0.0562(6) Uani 1 1 d . . . . . O00H O 0.42247(7) 0.86474(8) 0.33876(7) 0.0588(6) Uani 1 1 d . . . . . O00I O 0.52552(7) 0.99562(7) 0.24316(7) 0.0549(6) Uani 1 1 d . . . . . O00J O 0.47110(7) 0.96105(8) 0.32393(7) 0.0596(6) Uani 1 1 d . . . . . O00K O 0.32593(6) 0.68440(8) 0.26359(7) 0.0565(6) Uani 1 1 d . . . . . O00L O 0.52227(7) 0.55212(8) 0.34491(7) 0.0596(6) Uani 1 1 d . . . . . O00M O 0.39690(7) 0.64650(8) 0.36913(7) 0.0585(6) Uani 1 1 d . . . . . O00N O 0.41944(7) 0.53803(9) 0.26054(7) 0.0638(7) Uani 1 1 d . . . . . O00O O 0.44591(7) 0.58533(8) 0.31705(7) 0.0611(6) Uani 1 1 d . . . . . O00P O 0.40580(7) 0.94840(8) 0.21129(7) 0.0589(6) Uani 1 1 d . . . . . O00Q O 0.32110(7) 0.63606(8) 0.31706(7) 0.0604(6) Uani 1 1 d . . . . . O00R O 0.42011(7) 0.91229(8) 0.28596(7) 0.0556(6) Uani 1 1 d . . . . . O00S O 0.38770(7) 0.85901(8) 0.39098(7) 0.0618(6) Uani 1 1 d . . . . . O00T O 0.35433(7) 0.84228(8) 0.31086(7) 0.0606(6) Uani 1 1 d . . . . . O00U O 0.44489(7) 0.80743(8) 0.40356(7) 0.0618(6) Uani 1 1 d . . . . . O00V O 0.40778(7) 0.99854(8) 0.26708(7) 0.0603(6) Uani 1 1 d . . . . . O00W O 0.49927(7) 0.88332(10) 0.35525(8) 0.0711(7) Uani 1 1 d . . . . . O00X O 0.46518(7) 0.50062(9) 0.33161(7) 0.0636(7) Uani 1 1 d . . . . . O00Y O 0.47130(7) 0.64980(9) 0.37390(7) 0.0689(7) Uani 1 1 d . . . . . C00Z C 0.500000 0.52034(17) 0.250000 0.0537(12) Uani 1 2 d S T P . . O010 O 0.47522(11) 0.92579(11) 0.39840(9) 0.0875(9) Uani 1 1 d . . . . . C011 C 0.36687(10) 0.74700(12) 0.34757(10) 0.0537(8) Uani 1 1 d . . . . . O012 O 0.39801(10) 0.56086(10) 0.34979(11) 0.0862(9) Uani 1 1 d . . . . . O013 O 0.41164(11) 0.94675(11) 0.34975(11) 0.0902(9) Uani 1 1 d . . . . . C014 C 0.500000 0.97840(15) 0.250000 0.0507(11) Uani 1 2 d S T P . . C015 C 0.500000 0.93183(15) 0.250000 0.0468(10) Uani 1 2 d S T P . . C016 C 0.39417(9) 0.74602(12) 0.32764(10) 0.0529(8) Uani 1 1 d . . . . . O017 O 0.46076(11) 0.58160(12) 0.40177(10) 0.0980(10) Uani 1 1 d . . . . . C018 C 0.31808(10) 0.78603(12) 0.24737(11) 0.0586(9) Uani 1 1 d . . . . . H01A H 0.309717 0.756990 0.243710 0.070 Uiso 1 1 calc R U . . . H01B H 0.345703 0.786438 0.264903 0.070 Uiso 1 1 calc R U . . . C019 C 0.500000 0.56732(16) 0.250000 0.0533(12) Uani 1 2 d S T P . . C01A C 0.29708(10) 0.80865(12) 0.26713(11) 0.0599(9) Uani 1 1 d . . . . . C01B C 0.29694(11) 0.64200(12) 0.33421(12) 0.0620(9) Uani 1 1 d . . . . . C01C C 0.53953(10) 0.54075(13) 0.38321(11) 0.0597(9) Uani 1 1 d . . . . . C01D C 0.26499(10) 0.66642(14) 0.31529(12) 0.0656(10) Uani 1 1 d . . . . . C01E C 0.37008(10) 0.95885(12) 0.18544(10) 0.0576(9) Uani 1 1 d . . . . . C01F C 0.28832(10) 0.66159(12) 0.19874(11) 0.0589(9) Uani 1 1 d . . . . . C01G C 0.31204(11) 0.80365(12) 0.20803(12) 0.0611(9) Uani 1 1 d . . . . . C01H C 0.25340(12) 0.64756(15) 0.17066(12) 0.0719(11) Uani 1 1 d . . . . . H01H H 0.251596 0.639468 0.145834 0.086 Uiso 1 1 calc R U . . . C01I C 0.31555(10) 0.83570(12) 0.29832(11) 0.0585(9) Uani 1 1 d . . . . . C01J C 0.25839(11) 0.80069(14) 0.25431(12) 0.0681(10) Uani 1 1 d . . . . . H01J H 0.246081 0.781751 0.233596 0.082 Uiso 1 1 calc R U . . . O1 O 0.36675(19) 0.8476(2) 0.24194(13) 0.060(2) Uani 0.620(16) 1 d D U P A 1 C01L C 0.29152(10) 0.67186(12) 0.23545(10) 0.0568(9) Uani 1 1 d . . . . . C01M C 0.53625(11) 0.88373(15) 0.38339(11) 0.0687(11) Uani 1 1 d . . . . . C01N C 0.55080(10) 0.57231(13) 0.41143(11) 0.0606(9) Uani 1 1 d . . . . . C01O C 0.42435(11) 0.68259(13) 0.42976(11) 0.0647(10) Uani 1 1 d . . . . . C01P C 0.39639(10) 0.51587(14) 0.19407(11) 0.0657(10) Uani 1 1 d . . . . . C01Q C 0.35924(12) 1.00093(13) 0.17790(12) 0.0677(10) Uani 1 1 d . . . . . C01R C 0.41054(10) 1.03998(13) 0.26575(12) 0.0628(10) Uani 1 1 d . . . . . C01S C 0.37754(12) 0.83504(14) 0.44501(11) 0.0667(10) Uani 1 1 d . . . . . C01T C 0.45197(11) 0.83226(14) 0.46574(11) 0.0680(10) Uani 1 1 d . . . . . C01U C 0.36412(12) 0.85421(14) 0.40916(12) 0.0673(10) Uani 1 1 d . . . . . C01V C 0.25939(11) 0.69168(14) 0.27993(11) 0.0684(10) Uani 1 1 d . . . . . H01C H 0.279729 0.712763 0.288547 0.082 Uiso 1 1 calc R U . . . H01D H 0.234883 0.706469 0.271794 0.082 Uiso 1 1 calc R U . . . C01W C 0.39864(11) 0.65381(13) 0.40597(10) 0.0601(9) Uani 1 1 d . . . . . C01X C 0.46628(11) 0.82577(13) 0.43841(10) 0.0611(9) Uani 1 1 d . . . . . C01Y C 0.56251(11) 0.91105(15) 0.38003(11) 0.0691(11) Uani 1 1 d . . . . . C01Z C 0.53666(11) 0.98203(15) 0.35544(11) 0.0698(11) Uani 1 1 d . . . . . C020 C 0.35285(12) 0.83162(15) 0.46252(12) 0.0726(11) Uani 1 1 d . . . . . H020 H 0.361701 0.818742 0.487367 0.087 Uiso 1 1 calc R U . . . C021 C 0.40638(11) 0.55616(14) 0.18191(11) 0.0662(10) Uani 1 1 d . . . . . H02A H 0.418527 0.550822 0.164109 0.079 Uiso 1 1 calc R U . . . H02B H 0.425447 0.570116 0.205375 0.079 Uiso 1 1 calc R U . . . C022 C 0.29566(11) 0.85580(13) 0.31610(11) 0.0653(10) Uani 1 1 d . . . . . C023 C 0.38923(13) 1.03539(13) 0.19222(13) 0.0707(11) Uani 1 1 d . . . . . H02C H 0.413558 1.023205 0.194784 0.085 Uiso 1 1 calc R U . . . H02D H 0.381659 1.055850 0.170878 0.085 Uiso 1 1 calc R U . . . C024 C 0.37292(11) 0.58498(13) 0.16164(12) 0.0655(10) Uani 1 1 d . . . . . C025 C 0.39253(11) 0.46969(15) 0.24306(13) 0.0730(11) Uani 1 1 d . . . . . C026 C 0.49830(11) 0.99088(14) 0.34388(11) 0.0638(10) Uani 1 1 d . . . . . C027 C 0.32183(11) 0.67017(13) 0.18867(12) 0.0650(10) Uani 1 1 d . . . . . H02E H 0.316987 0.696909 0.174924 0.078 Uiso 1 1 calc R U . . . H02F H 0.344927 0.673568 0.213562 0.078 Uiso 1 1 calc R U . . . C028 C 0.54618(11) 0.49951(13) 0.39359(12) 0.0679(10) Uani 1 1 d . . . . . C029 C 0.24097(12) 0.67120(16) 0.33403(13) 0.0756(12) Uani 1 1 d . . . . . H029 H 0.218254 0.686738 0.321160 0.091 Uiso 1 1 calc R U . . . C02A C 0.37492(12) 0.63266(14) 0.41868(12) 0.0686(10) Uani 1 1 d . . . . . C02B C 0.34463(11) 0.92798(13) 0.16554(11) 0.0652(10) Uani 1 1 d . . . . . C02C C 0.44937(11) 0.70725(14) 0.41633(11) 0.0676(10) Uani 1 1 d . . . . . H02G H 0.450309 0.735913 0.425413 0.081 Uiso 1 1 calc R U . . . H02H H 0.437412 0.707684 0.387408 0.081 Uiso 1 1 calc R U . . . C02D C 0.35960(14) 0.61001(14) 0.18249(12) 0.0727(11) Uani 1 1 d D . . . . C02E C 0.28569(11) 0.78721(14) 0.17355(12) 0.0721(11) Uani 1 1 d . . . . . H02I H 0.270520 0.764826 0.174740 0.087 Uiso 1 1 calc R U . . . C02F C 0.48610(12) 1.02895(14) 0.35160(12) 0.0698(11) Uani 1 1 d . . . . . C02G C 0.25904(10) 0.67131(13) 0.24347(11) 0.0633(10) Uani 1 1 d . . . . . C02H C 0.42622(14) 0.69013(15) 0.46689(12) 0.0761(12) Uani 1 1 d . . . . . H02J H 0.443697 0.710044 0.483201 0.091 Uiso 1 1 calc R U . . . C02I C 0.54970(11) 0.94173(16) 0.34664(12) 0.0726(12) Uani 1 1 d . . . . . H02K H 0.571134 0.946725 0.339605 0.087 Uiso 1 1 calc R U . . . H02L H 0.528589 0.929433 0.323592 0.087 Uiso 1 1 calc R U . . . C02J C 0.54000(12) 0.46584(14) 0.36388(14) 0.0763(12) Uani 1 1 d . . . . . H02M H 0.561477 0.446294 0.375658 0.092 Uiso 1 1 calc R U . . . H02N H 0.542218 0.478578 0.341227 0.092 Uiso 1 1 calc R U . . . C02K C 0.28021(13) 0.80187(15) 0.13695(13) 0.0795(12) Uani 1 1 d . . . . . C02L C 0.54641(11) 0.61620(14) 0.39865(12) 0.0689(11) Uani 1 1 d . . . . . H02O H 0.526358 0.617396 0.371473 0.083 Uiso 1 1 calc R U . . . H02P H 0.570576 0.624894 0.398016 0.083 Uiso 1 1 calc R U . . . C02M C 0.22460(12) 0.65811(17) 0.21389(14) 0.0802(13) Uani 1 1 d . . . . . H02Q H 0.202555 0.658117 0.218772 0.096 Uiso 1 1 calc R U . . . C02N C 0.37813(14) 0.64069(16) 0.45578(12) 0.0772(12) Uani 1 1 d . . . . . H02R H 0.362349 0.625860 0.464744 0.093 Uiso 1 1 calc R U . . . C02O C 0.39812(11) 1.05920(13) 0.22965(13) 0.0678(10) Uani 1 1 d . . . . . C02P C 0.49872(11) 0.66265(14) 0.40878(12) 0.0678(10) Uani 1 1 d . . . . . C02Q C 0.49004(11) 0.69149(13) 0.43048(11) 0.0676(10) Uani 1 1 d . . . . . C02R C 0.40266(10) 0.50797(14) 0.23259(11) 0.0654(10) Uani 1 1 d . . . . . C02S C 0.54738(11) 0.85475(15) 0.41363(12) 0.0702(11) Uani 1 1 d . . . . . C02T C 0.31297(12) 0.88733(14) 0.34882(13) 0.0709(11) Uani 1 1 d . . . . . H02S H 0.334771 0.900788 0.346487 0.085 Uiso 1 1 calc R U . . . H02T H 0.293673 0.908758 0.345302 0.085 Uiso 1 1 calc R U . . . C02U C 0.42609(13) 1.06182(14) 0.30041(13) 0.0718(11) Uani 1 1 d . . . . . C02V C 0.33439(14) 0.83654(14) 0.20610(13) 0.0732(11) Uani 1 1 d D . . . . C02W C 0.51978(12) 0.82577(14) 0.41746(11) 0.0685(11) Uani 1 1 d . . . . . H02U H 0.532540 0.798861 0.425999 0.082 Uiso 1 1 calc R U . . . H02V H 0.498437 0.821842 0.391305 0.082 Uiso 1 1 calc R U . . . C02X C 0.30422(12) 0.83286(14) 0.13675(12) 0.0712(11) Uani 1 1 d . . . . . H02X H 0.302125 0.842330 0.112195 0.085 Uiso 1 1 calc R U . . . C02Y C 0.46742(12) 0.45899(14) 0.32956(12) 0.0676(10) Uani 1 1 d . . . . . C02Z C 0.41515(13) 0.81208(16) 0.46169(12) 0.0760(12) Uani 1 1 d . . . . . H02W H 0.411572 0.787224 0.445440 0.091 Uiso 1 1 calc R U . . . H02Y H 0.419438 0.802487 0.488048 0.091 Uiso 1 1 calc R U . . . C030 C 0.50307(13) 0.44052(14) 0.34786(13) 0.0760(12) Uani 1 1 d . . . . . C031 C 0.35801(11) 0.88394(12) 0.16926(12) 0.0633(9) Uani 1 1 d . . . . . H03A H 0.364350 0.877992 0.147109 0.076 Uiso 1 1 calc R U . . . H03B H 0.381951 0.881622 0.193496 0.076 Uiso 1 1 calc R U . . . C032 C 0.25655(12) 0.84751(15) 0.30190(13) 0.0729(11) Uani 1 1 d . . . . . H032 H 0.242503 0.861235 0.313630 0.087 Uiso 1 1 calc R U . . . C033 C 0.53666(11) 0.64736(14) 0.42210(12) 0.0680(10) Uani 1 1 d . . . . . C034 C 0.30358(13) 0.86486(17) 0.40868(13) 0.0804(13) Uani 1 1 d . . . . . H034 H 0.278151 0.874833 0.396338 0.096 Uiso 1 1 calc R U . . . C035 C 0.22102(11) 0.64495(16) 0.17761(12) 0.0771(12) Uani 1 1 d . . . . . C036 C 0.32668(12) 0.86950(14) 0.38963(12) 0.0671(10) Uani 1 1 d . . . . . C037 C 0.50327(11) 0.83851(15) 0.44565(11) 0.0680(10) Uani 1 1 d . . . . . C038 C 0.51843(13) 0.70670(16) 0.46515(13) 0.0822(13) Uani 1 1 d . . . . . H038 H 0.512052 0.726895 0.479451 0.099 Uiso 1 1 calc R U . . . C039 C 0.47424(12) 0.85517(16) 0.49946(12) 0.0743(12) Uani 1 1 d . . . . . H039 H 0.464562 0.860237 0.518214 0.089 Uiso 1 1 calc R U . . . C03A C 0.33116(11) 0.63913(15) 0.16400(12) 0.0691(11) Uani 1 1 d . . . . . O6 O 0.3845(3) 0.6134(2) 0.22502(16) 0.062(3) Uani 0.55(2) 1 d D U P B 1 C03C C 0.30657(12) 0.62464(14) 0.37115(13) 0.0686(10) Uani 1 1 d . . . . . C03D C 0.35623(11) 0.58842(17) 0.12105(12) 0.0796(13) Uani 1 1 d . . . . . H03D H 0.365120 0.571336 0.106377 0.096 Uiso 1 1 calc R U . . . C03E C 0.23733(11) 0.82033(14) 0.27165(13) 0.0716(11) Uani 1 1 d . . . . . C03F C 0.37982(12) 0.48462(17) 0.16641(13) 0.0794(12) Uani 1 1 d . . . . . H03F H 0.375345 0.489853 0.140131 0.095 Uiso 1 1 calc R U . . . O2 O 0.35347(15) 0.55762(14) 0.2668(2) 0.168(3) Uani 1 1 d . U . . . C03H C 0.33126(12) 0.85109(13) 0.17021(12) 0.0658(10) Uani 1 1 d . . . . . C03I C 0.43480(13) 0.43687(15) 0.30763(13) 0.0768(12) Uani 1 1 d . . . . . C03J C 0.28129(14) 0.63167(17) 0.38825(14) 0.0810(12) Uani 1 1 d . . . . . H03J H 0.286950 0.620243 0.413207 0.097 Uiso 1 1 calc R U . . . C03K C 0.24840(14) 0.65479(18) 0.36976(15) 0.0841(13) Uani 1 1 d . . . . . C03L C 0.59988(12) 0.91018(18) 0.40772(13) 0.0840(14) Uani 1 1 d . . . . . H03L H 0.617647 0.928967 0.405641 0.101 Uiso 1 1 calc R U . . . C03M C 0.39727(12) 0.46033(17) 0.28386(14) 0.0805(13) Uani 1 1 d . . . . . H03C H 0.375423 0.443589 0.282438 0.097 Uiso 1 1 calc R U . . . H03E H 0.397258 0.486344 0.297384 0.097 Uiso 1 1 calc R U . . . C03N C 0.51047(12) 0.87084(16) 0.50624(12) 0.0749(12) Uani 1 1 d . . . . . O3 O 0.34556(14) 0.91900(13) 0.2778(2) 0.165(3) Uani 1 1 d . U . . . C03P C 0.31584(13) 0.84618(18) 0.44530(13) 0.0834(13) Uani 1 1 d . . . . . C03Q C 0.52412(11) 0.86143(15) 0.47932(12) 0.0728(11) Uani 1 1 d . . . . . H03Q H 0.548785 0.870887 0.483732 0.087 Uiso 1 1 calc R U . . . C03R C 0.53380(13) 0.89515(18) 0.54358(13) 0.0855(14) Uani 1 1 d . . . . . C03S C 0.44467(13) 1.03942(15) 0.33957(12) 0.0719(11) Uani 1 1 d . . . . . H03G H 0.442698 1.056866 0.360018 0.086 Uiso 1 1 calc R U . . . H03H H 0.430395 1.013749 0.337918 0.086 Uiso 1 1 calc R U . . . C03T C 0.51431(15) 1.05788(17) 0.37172(14) 0.0866(14) Uani 1 1 d . . . . . H03T H 0.506824 1.083753 0.377719 0.104 Uiso 1 1 calc R U . . . C03U C 0.31544(12) 0.64173(18) 0.12372(12) 0.0811(13) Uani 1 1 d . . . . . H03U H 0.296189 0.661627 0.110905 0.097 Uiso 1 1 calc R U . . . C03V C 0.30722(13) 0.93855(16) 0.13992(14) 0.0826(13) Uani 1 1 d . . . . . H03V H 0.289171 0.917401 0.127598 0.099 Uiso 1 1 calc DR U . . . C03W C 0.56340(13) 1.01256(18) 0.37459(13) 0.0821(13) Uani 1 1 d . . . . . H03W H 0.589608 1.007110 0.381805 0.099 Uiso 1 1 calc R U . . . C03X C 0.37589(13) 0.44108(17) 0.21375(15) 0.0835(13) Uani 1 1 d . . . . . H03X H 0.368087 0.415592 0.220168 0.100 Uiso 1 1 calc R U . . . C03Y C 0.56789(13) 0.56070(17) 0.45057(13) 0.0834(13) Uani 1 1 d . . . . . H03Y H 0.575376 0.581560 0.469966 0.100 Uiso 1 1 calc R U . . . C03Z C 0.56330(13) 0.49141(17) 0.43382(14) 0.0864(14) Uani 1 1 d . . . . . H03Z H 0.567425 0.463442 0.441675 0.104 Uiso 1 1 calc R U . . . C040 C 0.55586(14) 0.69297(17) 0.47924(14) 0.0885(14) Uani 1 1 d . . . . . C041 C 0.50479(16) 0.39813(16) 0.34533(16) 0.0962(16) Uani 1 1 d . . . . . H041 H 0.528789 0.384773 0.357754 0.115 Uiso 1 1 calc R U . . . C042 C 0.40324(17) 0.66928(17) 0.48040(13) 0.0868(14) Uani 1 1 d . . . . . C043 C 0.34359(13) 0.60346(14) 0.39248(13) 0.0730(11) Uani 1 1 d . . . . . H04A H 0.351450 0.590686 0.373368 0.088 Uiso 1 1 calc R U . . . H04B H 0.340412 0.581259 0.408689 0.088 Uiso 1 1 calc R U . . . C044 C 0.43763(16) 0.39465(17) 0.30605(16) 0.1001(18) Uani 1 1 d . . . . . H044 H 0.415188 0.379231 0.291514 0.120 Uiso 1 1 calc R U . . . C045 C 0.56406(13) 0.66380(16) 0.45705(13) 0.0794(12) Uani 1 1 d . . . . . H045 H 0.589640 0.654548 0.466115 0.095 Uiso 1 1 calc R U . . . O046 O 0.3946(2) 0.50059(17) 0.37430(18) 0.155(2) Uani 1 1 d . . . . . C047 C 0.57446(15) 0.52017(18) 0.46246(13) 0.0935(16) Uani 1 1 d . . . . . C048 C 0.42795(15) 1.10420(16) 0.29886(17) 0.0872(14) Uani 1 1 d . . . . . H048 H 0.438781 1.119417 0.322526 0.105 Uiso 1 1 calc R U . . . C049 C 0.36990(14) 0.44766(17) 0.17501(15) 0.0865(14) Uani 1 1 d . . . . . C04A C 0.58572(12) 0.85535(18) 0.44085(13) 0.0824(14) Uani 1 1 d . . . . . H04C H 0.593901 0.836238 0.461809 0.099 Uiso 1 1 calc R U . . . C04B C 0.32258(14) 1.00974(15) 0.15160(16) 0.0903(15) Uani 1 1 d . . . . . H04D H 0.314928 1.037641 0.146369 0.108 Uiso 1 1 calc R U . . . C04C C 0.55314(14) 1.05032(19) 0.38338(14) 0.0889(15) Uani 1 1 d . . . . . C04D C 0.19433(12) 0.81190(17) 0.25795(16) 0.0881(14) Uani 1 1 d . . . . . C04E C 0.17281(15) 0.8538(2) 0.2464(2) 0.124(2) Uani 1 1 d . . . . . H04E H 0.170031 0.861991 0.220392 0.186 Uiso 1 1 calc R U . . . H04F H 0.187373 0.874857 0.265488 0.186 Uiso 1 1 calc R U . . . H04G H 0.147523 0.851007 0.246002 0.186 Uiso 1 1 calc R U . . . C04F C 0.17813(13) 0.7835(2) 0.2233(2) 0.1099(19) Uani 1 1 d . . . . . H04H H 0.151231 0.778123 0.216766 0.165 Uiso 1 1 calc R U . . . H04I H 0.192331 0.757593 0.229742 0.165 Uiso 1 1 calc R U . . . H04J H 0.180282 0.796349 0.200981 0.165 Uiso 1 1 calc R U . . . C04G C 0.61225(12) 0.88234(19) 0.43876(13) 0.0893(15) Uani 1 1 d . . . . . C04H C 0.39983(14) 1.10205(14) 0.22917(16) 0.0845(13) Uani 1 1 d . . . . . H04K H 0.390908 1.116096 0.204874 0.101 Uiso 1 1 calc R U . . . C04I C 0.57269(16) 0.9080(2) 0.54644(16) 0.113(2) Uani 1 1 d . . . . . H04L H 0.588667 0.883597 0.550209 0.169 Uiso 1 1 calc R U . . . H04M H 0.584972 0.926672 0.568641 0.169 Uiso 1 1 calc R U . . . H04N H 0.569414 0.921991 0.522299 0.169 Uiso 1 1 calc R U . . . C04J C 0.32690(13) 0.61616(19) 0.10136(13) 0.0884(15) Uani 1 1 d . . . . . C04K C 0.41453(17) 1.12458(16) 0.26404(17) 0.0949(15) Uani 1 1 d . . . . . C26 C 0.28781(15) 0.8408(2) 0.46407(15) 0.0999(18) Uani 1 1 d . . . . . C04M C 0.51163(16) 0.93454(17) 0.54328(16) 0.0936(15) Uani 1 1 d . . . . . H04O H 0.508429 0.951416 0.520660 0.140 Uiso 1 1 calc R U . . . H04P H 0.525843 0.950101 0.567341 0.140 Uiso 1 1 calc R U . . . H04Q H 0.486514 0.927156 0.541649 0.140 Uiso 1 1 calc R U . . . O04N O 0.3936(2) 0.97694(19) 0.3917(2) 0.181(3) Uani 1 1 d . . . . . C04O C 0.29611(14) 0.97875(17) 0.13224(18) 0.1030(18) Uani 1 1 d . . . . . C04P C 0.24922(19) 0.7849(2) 0.09904(17) 0.120(2) Uani 1 1 d . . . . . C04R C 0.53905(17) 0.8681(2) 0.57949(13) 0.1049(18) Uani 1 1 d . . . . . H04R H 0.514148 0.863141 0.579474 0.157 Uiso 1 1 calc R U . . . H04S H 0.555663 0.882383 0.603598 0.157 Uiso 1 1 calc R U . . . H04T H 0.550644 0.841829 0.577981 0.157 Uiso 1 1 calc R U . . . C04S C 0.47154(17) 0.37417(16) 0.32462(17) 0.1039(18) Uani 1 1 d . . . . . C04T C 0.35147(19) 0.4135(2) 0.14466(19) 0.112(2) Uani 1 1 d . . . . . C04U C 0.4044(2) 0.6785(2) 0.52116(15) 0.115(2) Uani 1 1 d . . . . . C04V C 0.3450(2) 0.4270(3) 0.10344(19) 0.147(3) Uani 1 1 d . . . . . H04U H 0.327163 0.450147 0.095059 0.220 Uiso 1 1 calc R U . . . H04V H 0.334408 0.404033 0.085247 0.220 Uiso 1 1 calc R U . . . H04W H 0.369372 0.435418 0.103726 0.220 Uiso 1 1 calc R U . . . C35 C 0.22179(19) 0.6633(3) 0.38970(19) 0.1143(19) Uani 1 1 d D U . . . C9 C 0.18300(15) 0.6310(3) 0.14580(18) 0.1180(19) Uani 1 1 d . U . . . C04Y C 0.18863(16) 0.7928(2) 0.2917(2) 0.1106(19) Uani 1 1 d . . . . . H04X H 0.197687 0.811809 0.313911 0.166 Uiso 1 1 calc R U . . . H04Y H 0.203059 0.767034 0.299570 0.166 Uiso 1 1 calc R U . . . H H 0.161469 0.787107 0.283496 0.166 Uiso 1 1 calc R U . . . C04Z C 0.62436(18) 1.0681(3) 0.4175(2) 0.138(3) Uani 1 1 d . . . . . H04Z H 0.629317 1.045502 0.436152 0.208 Uiso 1 1 calc R U . . . HA H 0.642546 1.090408 0.429922 0.208 Uiso 1 1 calc R U . . . HB H 0.627262 1.058304 0.394516 0.208 Uiso 1 1 calc R U . . . C050 C 0.58278(19) 1.0844(2) 0.4048(2) 0.123(2) Uani 1 1 d . . . . . C32 C 0.2268(2) 0.8174(3) 0.07278(19) 0.149(3) Uani 1 1 d . U . . . H32A H 0.217155 0.835980 0.086837 0.224 Uiso 1 1 calc R U . . . H32B H 0.205220 0.805200 0.050567 0.224 Uiso 1 1 calc R U . . . H32C H 0.242791 0.832750 0.063281 0.224 Uiso 1 1 calc R U . . . C2 C 0.58742(18) 0.7106(3) 0.5171(2) 0.132(2) Uani 1 1 d . U . . . C055 C 0.30839(18) 0.6169(3) 0.05652(16) 0.132(3) Uani 1 1 d . . . . . C056 C 0.4130(2) 0.5333(2) 0.3757(2) 0.122(2) Uani 1 1 d . . . . . C057 C 0.4551(2) 0.9424(2) 0.41679(19) 0.121(2) Uani 1 1 d . . . . . H057 H 0.463030 0.944447 0.444188 0.146 Uiso 1 1 calc R U . . . C058 C 0.4741(2) 0.3265(2) 0.3206(2) 0.144(3) Uani 1 1 d . . . . . C059 C 0.4187(3) 0.9566(2) 0.3858(3) 0.127(3) Uani 1 1 d . . . . . C10 C 0.3360(2) 0.6164(3) 0.04001(19) 0.147(3) Uani 1 1 d . U . . . H10A H 0.353874 0.639239 0.050796 0.221 Uiso 1 1 calc R U . . . H10B H 0.322631 0.619184 0.011544 0.221 Uiso 1 1 calc R U . . . H10C H 0.350030 0.590349 0.046551 0.221 Uiso 1 1 calc R U . . . C05B C 0.4523(2) 0.5419(2) 0.4070(2) 0.1136(19) Uani 1 1 d . . . . . H05B H 0.468126 0.523426 0.426611 0.136 Uiso 1 1 calc R U . . . C11 C 0.27863(18) 0.6491(3) 0.03976(16) 0.129(3) Uani 1 1 d . U . . . H11A H 0.256218 0.641488 0.043904 0.193 Uiso 1 1 calc R U . . . H11B H 0.271349 0.651699 0.011691 0.193 Uiso 1 1 calc R U . . . H11C H 0.288701 0.675409 0.052652 0.193 Uiso 1 1 calc R U . . . C05D C 0.65400(14) 0.8820(3) 0.46971(17) 0.118(2) Uani 1 1 d D . . . . C42 C 0.25453(19) 0.8162(3) 0.4377(2) 0.135(3) Uani 1 1 d . . . . . H42A H 0.237081 0.833678 0.416515 0.203 Uiso 1 1 calc R U . . . H42B H 0.241224 0.805105 0.452489 0.203 Uiso 1 1 calc R U . . . H42C H 0.263312 0.793488 0.426617 0.203 Uiso 1 1 calc R U . . . C41 C 0.2758(2) 0.8814(3) 0.4715(2) 0.143(3) Uani 1 1 d . . . . . H41A H 0.295951 0.893155 0.495126 0.214 Uiso 1 1 calc R U . . . H41B H 0.252365 0.878624 0.474996 0.214 Uiso 1 1 calc R U . . . H41C H 0.271149 0.899461 0.449183 0.214 Uiso 1 1 calc R U . . . C37 C 0.4192(3) 1.1705(2) 0.2617(3) 0.167(3) Uani 1 1 d D U . . . C29 C 0.6157(2) 0.5414(2) 0.53114(16) 0.152(3) Uani 1 1 d D U . . . H29A H 0.595928 0.561050 0.529455 0.227 Uiso 1 1 calc R U . . . H29B H 0.634128 0.554960 0.523747 0.227 Uiso 1 1 calc R U . . . H29C H 0.628762 0.531099 0.557975 0.227 Uiso 1 1 calc R U . . . C6 C 0.5981(2) 0.5071(2) 0.50471(19) 0.155(3) Uani 1 1 d D U . . . C20 C 0.2549(2) 0.9882(2) 0.1023(3) 0.152(3) Uani 1 1 d D U . . . C17 C 0.4299(3) 0.7130(3) 0.5414(2) 0.161(3) Uani 1 1 d . U . . . H17A H 0.456202 0.705804 0.546818 0.241 Uiso 1 1 calc R U . . . H17B H 0.428214 0.718720 0.565970 0.241 Uiso 1 1 calc R U . . . H17C H 0.422193 0.737503 0.524692 0.241 Uiso 1 1 calc R U . . . C18 C 0.4146(3) 0.6404(3) 0.54517(19) 0.163(4) Uani 1 1 d . U . . . H18A H 0.400164 0.617198 0.529149 0.245 Uiso 1 1 calc R U . . . H18B H 0.408296 0.643785 0.567442 0.245 Uiso 1 1 calc R U . . . H18C H 0.441949 0.635114 0.554704 0.245 Uiso 1 1 calc R U . . . C33 C 0.5828(3) 0.4695(2) 0.51468(18) 0.143(3) Uani 1 1 d . U . . . H33A H 0.602823 0.456296 0.537448 0.215 Uiso 1 1 d R U . . . H33B H 0.575013 0.451186 0.492008 0.215 Uiso 1 1 d R U . . . H33C H 0.560723 0.475226 0.520118 0.215 Uiso 1 1 d R U . . . C40 C 0.3065(2) 0.8185(3) 0.5025(2) 0.166(4) Uani 1 1 d . U . . . H40A H 0.286775 0.810032 0.510599 0.249 Uiso 1 1 d R U . . . H40B H 0.324705 0.836762 0.522269 0.249 Uiso 1 1 d R U . . . H40C H 0.319945 0.794152 0.499569 0.249 Uiso 1 1 d R U . . . C30 C 0.2257(3) 0.7523(3) 0.1053(2) 0.180(4) Uani 1 1 d . U . . . H30A H 0.241321 0.727793 0.116075 0.270 Uiso 1 1 calc R U . . . H30B H 0.204243 0.745462 0.080380 0.270 Uiso 1 1 calc R U . . . H30C H 0.215862 0.762196 0.123718 0.270 Uiso 1 1 calc R U . . . C05U C 0.3138(3) 0.4004(3) 0.1441(3) 0.176(4) Uani 1 1 d . . . . . H05A H 0.293147 0.405487 0.118155 0.264 Uiso 1 1 calc R U . . . H05C H 0.309059 0.416297 0.163632 0.264 Uiso 1 1 calc R U . . . H05D H 0.314694 0.371119 0.150306 0.264 Uiso 1 1 calc R U . . . C15 C 0.2385(4) 0.6395(5) 0.4324(3) 0.134(3) Uani 0.657(10) 1 d D U P C 1 H15A H 0.263041 0.626699 0.437540 0.200 Uiso 0.657(10) 1 calc R U P C 1 H15B H 0.220367 0.618374 0.431925 0.200 Uiso 0.657(10) 1 calc R U P C 1 H15C H 0.242038 0.659469 0.453066 0.200 Uiso 0.657(10) 1 calc R U P C 1 C05X C 0.5775(3) 1.1179(3) 0.3737(3) 0.170(4) Uani 1 1 d . . . . . H05E H 0.573745 1.104688 0.349047 0.255 Uiso 1 1 calc R U . . . H05F H 0.600167 1.135366 0.382827 0.255 Uiso 1 1 calc R U . . . H05G H 0.555082 1.134646 0.369525 0.255 Uiso 1 1 calc R U . . . C4 C 0.6121(2) 0.6788(3) 0.5408(2) 0.161(3) Uani 1 1 d . U . . . H4A H 0.598050 0.652840 0.535654 0.242 Uiso 1 1 calc R U . . . H4B H 0.621165 0.686066 0.568428 0.242 Uiso 1 1 calc R U . . . H4C H 0.633937 0.675893 0.534452 0.242 Uiso 1 1 calc R U . . . C062 C 0.3788(3) 0.3775(2) 0.1565(3) 0.185(4) Uani 1 1 d . . . . . H06A H 0.404468 0.387233 0.161948 0.277 Uiso 1 1 calc R U . . . H06B H 0.370498 0.357382 0.135277 0.277 Uiso 1 1 calc R U . . . H06C H 0.379070 0.364709 0.180049 0.277 Uiso 1 1 calc R U . . . C065 C 0.4512(3) 0.3149(2) 0.2790(3) 0.186(5) Uani 1 1 d . . . . . H06D H 0.424364 0.321750 0.271327 0.279 Uiso 1 1 calc R U . . . H06E H 0.453625 0.285282 0.275906 0.279 Uiso 1 1 calc R U . . . H06F H 0.460542 0.329923 0.262468 0.279 Uiso 1 1 calc R U . . . C24 C 0.6797(3) 0.9072(5) 0.4581(4) 0.094(4) Uani 0.472(13) 1 d D U P D 1 H24A H 0.674489 0.936463 0.459713 0.141 Uiso 0.472(13) 1 calc R U P D 1 H24B H 0.675038 0.900437 0.431226 0.141 Uiso 0.472(13) 1 calc R U P D 1 H24C H 0.706320 0.901316 0.475725 0.141 Uiso 0.472(13) 1 calc R U P D 1 C068 C 0.5135(3) 0.3114(3) 0.3367(3) 0.196(5) Uani 1 1 d . . . . . H06G H 0.525731 0.320891 0.320263 0.295 Uiso 1 1 calc R U . . . H06H H 0.513523 0.281352 0.337298 0.295 Uiso 1 1 calc R U . . . H06I H 0.527647 0.322031 0.363291 0.295 Uiso 1 1 calc R U . . . C3 C 0.6137(3) 0.7364(3) 0.5055(3) 0.175(4) Uani 1 1 d . U . . . H3A H 0.620733 0.720671 0.487478 0.263 Uiso 1 1 calc R U . . . H3B H 0.636822 0.743425 0.528902 0.263 Uiso 1 1 calc R U . . . H3C H 0.600552 0.761622 0.492636 0.263 Uiso 1 1 calc R U . . . C14 C 0.1863(3) 0.6374(4) 0.3695(4) 0.135(4) Uani 0.657(10) 1 d D U P C 1 H14A H 0.173514 0.644966 0.341779 0.203 Uiso 0.657(10) 1 calc R U P C 1 H14B H 0.168930 0.642150 0.381714 0.203 Uiso 0.657(10) 1 calc R U P C 1 H14C H 0.193347 0.608286 0.371799 0.203 Uiso 0.657(10) 1 calc R U P C 1 C21 C 0.2326(2) 0.9525(3) 0.0821(3) 0.177(4) Uani 1 1 d . U . . . H21A H 0.248700 0.933704 0.075538 0.266 Uiso 1 1 calc DR U . . . H21B H 0.211002 0.961387 0.058013 0.266 Uiso 1 1 calc R U . . . H21C H 0.223104 0.938517 0.099002 0.266 Uiso 1 1 calc R U . . . C06E C 0.4539(4) 0.3089(3) 0.3428(4) 0.231(6) Uani 1 1 d . . . . . H06J H 0.470913 0.309303 0.370786 0.347 Uiso 1 1 calc R U . . . H06K H 0.446415 0.280538 0.334343 0.347 Uiso 1 1 calc R U . . . H06L H 0.431129 0.325306 0.337824 0.347 Uiso 1 1 calc R U . . . C28 C 0.1567(2) 0.6131(3) 0.1620(2) 0.157(3) Uani 1 1 d . U . . . H28A H 0.133287 0.603292 0.140430 0.236 Uiso 1 1 calc R U . . . H28B H 0.150390 0.634380 0.176582 0.236 Uiso 1 1 calc R U . . . H28C H 0.169487 0.590197 0.179478 0.236 Uiso 1 1 calc R U . . . C31 C 0.2708(3) 0.7654(3) 0.0760(2) 0.164(3) Uani 1 1 d . U . . . H31A H 0.295827 0.778517 0.084315 0.246 Uiso 1 1 calc R U . . . H31B H 0.255813 0.769698 0.047873 0.246 Uiso 1 1 calc R U . . . H31C H 0.274271 0.735876 0.081436 0.246 Uiso 1 1 calc R U . . . C7 C 0.1873(2) 0.5988(3) 0.1197(3) 0.172(3) Uani 1 1 d . U . . . H7A H 0.189274 0.571684 0.131739 0.258 Uiso 1 1 calc R U . . . H7B H 0.210342 0.604220 0.116062 0.258 Uiso 1 1 calc R U . . . H7C H 0.164970 0.599332 0.094338 0.258 Uiso 1 1 calc R U . . . C25 C 0.5787(3) 1.1010(4) 0.4382(3) 0.203(5) Uani 1 1 d . U . . . H25A H 0.554143 1.115078 0.429382 0.304 Uiso 1 1 calc R U . . . H25B H 0.599415 1.120551 0.451828 0.304 Uiso 1 1 calc R U . . . H25C H 0.579946 1.078635 0.455998 0.304 Uiso 1 1 calc R U . . . C34 C 0.6349(3) 0.4834(3) 0.5083(3) 0.205(4) Uani 1 1 d D U . . . H34A H 0.649287 0.501133 0.498559 0.307 Uiso 1 1 d R U . . . H34B H 0.650857 0.476243 0.535619 0.307 Uiso 1 1 d R U . . . H34C H 0.627377 0.458203 0.492589 0.307 Uiso 1 1 d R U . . . C13 C 0.2146(5) 0.7059(4) 0.3921(5) 0.157(6) Uani 0.657(10) 1 d D U P C 1 H13A H 0.232748 0.716788 0.417334 0.236 Uiso 0.657(10) 1 calc R U P C 1 H13B H 0.188529 0.709571 0.389473 0.236 Uiso 0.657(10) 1 calc R U P C 1 H13C H 0.217448 0.720748 0.370961 0.236 Uiso 0.657(10) 1 calc R U P C 1 C16 C 0.3657(4) 0.6962(4) 0.5153(3) 0.213(5) Uani 1 1 d . U . . . H16A H 0.357519 0.716934 0.494556 0.319 Uiso 1 1 calc R U . . . H16B H 0.367987 0.708863 0.539678 0.319 Uiso 1 1 calc R U . . . H16C H 0.346762 0.674051 0.507910 0.319 Uiso 1 1 calc R U . . . C22 C 0.6559(4) 0.8867(7) 0.5094(3) 0.112(5) Uani 0.472(13) 1 d D U P D 1 H22A H 0.682163 0.882394 0.528890 0.168 Uiso 0.472(13) 1 calc R U P D 1 H22B H 0.639180 0.866294 0.513176 0.168 Uiso 0.472(13) 1 calc R U P D 1 H22C H 0.647503 0.914332 0.512274 0.168 Uiso 0.472(13) 1 calc R U P D 1 C19 C 0.2375(2) 1.0185(3) 0.1165(3) 0.192(4) Uani 1 1 d D U . . . H19A H 0.219747 1.034948 0.094553 0.288 Uiso 1 1 calc R U . . . H19B H 0.257196 1.036371 0.135130 0.288 Uiso 1 1 calc R U . . . H19C H 0.223537 1.004931 0.129480 0.288 Uiso 1 1 calc R U . . . C12 C 0.2866(3) 0.5746(4) 0.0410(2) 0.198(5) Uani 1 1 d . U . . . H12A H 0.298880 0.553017 0.060447 0.297 Uiso 1 1 calc R U . . . H12B H 0.287567 0.567176 0.016407 0.297 Uiso 1 1 calc R U . . . H12C H 0.259974 0.577529 0.036714 0.297 Uiso 1 1 calc R U . . . C8 C 0.1636(3) 0.6664(3) 0.1210(3) 0.210(4) Uani 1 1 d . U . . . H8A H 0.139597 0.657366 0.099767 0.315 Uiso 1 1 calc R U . . . H8B H 0.180049 0.678372 0.110032 0.315 Uiso 1 1 calc R U . . . H8C H 0.158281 0.687129 0.136808 0.315 Uiso 1 1 calc R U . . . C44 C 0.2587(3) 1.0111(3) 0.0678(3) 0.205(4) Uani 1 1 d . U . . . H44A H 0.254577 0.991615 0.046604 0.307 Uiso 1 1 calc R U . . . H44B H 0.284349 1.022949 0.077012 0.307 Uiso 1 1 calc R U . . . H44C H 0.239701 1.033100 0.058052 0.307 Uiso 1 1 calc R U . . . C23 C 0.6696(3) 0.8388(5) 0.4669(5) 0.131(7) Uani 0.472(13) 1 d D U P D 1 H23A H 0.660583 0.831119 0.439387 0.197 Uiso 0.472(13) 1 calc R U P D 1 H23B H 0.660435 0.818710 0.480188 0.197 Uiso 0.472(13) 1 calc R U P D 1 H23C H 0.697508 0.839368 0.479413 0.197 Uiso 0.472(13) 1 calc R U P D 1 C22A C 0.6592(4) 0.9220(5) 0.4946(5) 0.159(7) Uani 0.528(13) 1 d D U P D 2 H22D H 0.683897 0.921085 0.517547 0.239 Uiso 0.528(13) 1 calc R U P D 2 H22E H 0.638710 0.923686 0.503160 0.239 Uiso 0.528(13) 1 calc R U P D 2 H22F H 0.658192 0.946081 0.478736 0.239 Uiso 0.528(13) 1 calc R U P D 2 C24A C 0.6803(4) 0.8792(8) 0.4515(5) 0.132(6) Uani 0.528(13) 1 d D U P D 2 H24D H 0.676935 0.903104 0.434641 0.197 Uiso 0.528(13) 1 calc R U P D 2 H24E H 0.675109 0.854047 0.435897 0.197 Uiso 0.528(13) 1 calc R U P D 2 H24F H 0.706598 0.878573 0.471893 0.197 Uiso 0.528(13) 1 calc R U P D 2 C23A C 0.6616(4) 0.8545(5) 0.5040(4) 0.127(6) Uani 0.528(13) 1 d D U P D 2 H23D H 0.658214 0.825822 0.495373 0.191 Uiso 0.528(13) 1 calc R U P D 2 H23E H 0.643748 0.861087 0.515211 0.191 Uiso 0.528(13) 1 calc R U P D 2 H23F H 0.687802 0.858702 0.523744 0.191 Uiso 0.528(13) 1 calc R U P D 2 O6A O 0.3615(4) 0.5982(4) 0.2159(3) 0.081(5) Uani 0.45(2) 1 d D . P B 2 O1A O 0.3450(4) 0.8657(3) 0.2333(2) 0.068(4) Uani 0.380(16) 1 d D . P A 2 O4 O 0.42662(19) 0.63883(19) 0.25285(19) 0.163(2) Uani 1 1 d . . . E 2 O5 O 0.4128(2) 0.8265(2) 0.2677(3) 0.214(3) Uani 1 1 d . . . F 2 C5 C 0.2161(7) 0.6276(5) 0.4110(7) 0.133(4) Uani 0.343(10) 1 d D U P C 2 H5A H 0.203244 0.605460 0.392477 0.200 Uiso 0.343(10) 1 calc R U P C 2 H5B H 0.200446 0.635863 0.424332 0.200 Uiso 0.343(10) 1 calc R U P C 2 H5C H 0.240939 0.617787 0.430378 0.200 Uiso 0.343(10) 1 calc R U P C 2 C15A C 0.2503(5) 0.6838(6) 0.4331(4) 0.106(6) Uani 0.343(10) 1 d D U P C 2 H15D H 0.267488 0.662533 0.449841 0.159 Uiso 0.343(10) 1 calc R U P C 2 H15E H 0.234758 0.694680 0.445616 0.159 Uiso 0.343(10) 1 calc R U P C 2 H15F H 0.265380 0.706019 0.429322 0.159 Uiso 0.343(10) 1 calc R U P C 2 C27 C 0.1990(7) 0.7009(7) 0.3738(7) 0.121(5) Uani 0.343(10) 1 d D U P C 2 H27A H 0.202530 0.730667 0.376503 0.181 Uiso 0.343(10) 1 d R U P C 2 H27B H 0.180720 0.692307 0.383933 0.181 Uiso 0.343(10) 1 d R U P C 2 H27C H 0.189170 0.693297 0.346173 0.181 Uiso 0.343(10) 1 d R U P C 2 C36 C 0.4162(3) 1.1886(2) 0.2251(3) 0.188(4) Uani 1 1 d D U . . . H36A H 0.422423 1.217887 0.228805 0.281 Uiso 1 1 d DR U . . . H36B H 0.390643 1.184987 0.203915 0.281 Uiso 1 1 d R U . . . H36C H 0.434883 1.174357 0.218455 0.281 Uiso 1 1 d R U . . . C38 C 0.4618(3) 1.1841(3) 0.2881(3) 0.206(4) Uani 1 1 d D U . . . H38A H 0.468762 1.204664 0.273451 0.309 Uiso 1 1 d DR U . . . H38B H 0.478952 1.160434 0.293711 0.309 Uiso 1 1 d R U . . . H38C H 0.464092 1.196084 0.312751 0.309 Uiso 1 1 d R U . . . C39 C 0.3951(4) 1.1926(3) 0.2746(4) 0.221(4) Uani 1 1 d D U . . . H39A H 0.399471 1.222174 0.273700 0.331 Uiso 1 1 calc R U . . . H39B H 0.400705 1.184576 0.301423 0.331 Uiso 1 1 calc R U . . . H39C H 0.368352 1.186342 0.257446 0.331 Uiso 1 1 calc R U . . . N44 N 0.2818(3) 0.7635(3) 0.3589(4) 0.204(4) Uani 1 1 d . . . . . C45 C 0.3297(3) 0.7367(3) 0.4188(3) 0.145(3) Uani 1 1 d D . . . . H45A H 0.354937 0.747093 0.423372 0.218 Uiso 1 1 calc R U . . . H45B H 0.329159 0.706778 0.415884 0.218 Uiso 1 1 calc R U . . . H45C H 0.324241 0.743922 0.441007 0.218 Uiso 1 1 calc R U . . . C43 C 0.3021(4) 0.7543(4) 0.3848(4) 0.188(5) Uani 1 1 d D U . . . C1 C 0.5720(3) 0.7415(4) 0.5358(3) 0.203(4) Uani 1 1 d . U . . . H1A H 0.555609 0.761012 0.515948 0.304 Uiso 1 1 calc R U . . . H1B H 0.593177 0.756386 0.556118 0.304 Uiso 1 1 calc R U . . . H1C H 0.557088 0.727490 0.547457 0.304 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti01 0.0396(3) 0.0656(4) 0.0460(3) -0.0042(3) 0.0136(3) -0.0046(3) Ti02 0.0432(3) 0.0673(4) 0.0453(3) 0.0038(3) 0.0124(3) 0.0044(3) Ti03 0.0396(3) 0.0647(4) 0.0454(3) -0.0019(3) 0.0113(3) 0.0007(3) Ti04 0.0466(3) 0.0661(4) 0.0432(3) -0.0043(3) 0.0136(3) -0.0053(3) Ti05 0.0471(4) 0.0755(5) 0.0453(4) -0.0026(3) 0.0091(3) 0.0070(3) Ti06 0.0432(3) 0.0804(5) 0.0463(4) -0.0044(3) 0.0117(3) -0.0096(3) Ti07 0.0573(4) 0.1021(6) 0.0447(4) 0.0025(3) 0.0065(3) -0.0315(4) Ti08 0.0683(5) 0.1046(6) 0.0449(4) -0.0086(4) 0.0030(3) 0.0334(4) O009 0.0523(14) 0.0602(15) 0.0547(14) -0.0026(11) 0.0158(12) -0.0031(11) O00A 0.0458(13) 0.0681(16) 0.0501(13) -0.0011(11) 0.0183(11) -0.0015(12) O00B 0.0528(14) 0.0737(17) 0.0518(14) -0.0062(12) 0.0236(11) -0.0028(12) O00C 0.0468(13) 0.0610(14) 0.0466(13) -0.0017(10) 0.0144(11) -0.0013(11) O00D 0.0452(13) 0.0694(15) 0.0457(13) -0.0007(11) 0.0122(10) 0.0032(11) O00E 0.0513(14) 0.0656(15) 0.0469(13) -0.0003(11) 0.0161(11) 0.0050(11) O00F 0.0410(12) 0.0660(15) 0.0489(13) -0.0055(11) 0.0154(10) -0.0023(10) O00G 0.0441(13) 0.0713(16) 0.0493(13) -0.0053(11) 0.0164(11) -0.0062(12) O00H 0.0487(13) 0.0702(16) 0.0493(13) -0.0010(12) 0.0134(11) -0.0064(11) O00I 0.0438(12) 0.0623(14) 0.0563(14) 0.0019(11) 0.0194(11) -0.0011(11) O00J 0.0468(13) 0.0778(17) 0.0485(13) -0.0068(12) 0.0149(11) -0.0145(12) O00K 0.0410(12) 0.0698(15) 0.0490(13) 0.0028(11) 0.0102(10) 0.0010(11) O00L 0.0474(13) 0.0741(16) 0.0476(13) 0.0079(12) 0.0112(11) 0.0049(11) O00M 0.0482(13) 0.0728(16) 0.0452(13) -0.0026(11) 0.0112(11) 0.0049(11) O00N 0.0490(14) 0.0816(17) 0.0469(13) -0.0017(12) 0.0075(11) 0.0042(12) O00O 0.0419(13) 0.0831(18) 0.0507(14) -0.0026(12) 0.0126(11) 0.0033(12) O00P 0.0450(13) 0.0762(16) 0.0483(13) -0.0024(12) 0.0131(11) 0.0006(11) O00Q 0.0506(14) 0.0702(16) 0.0581(14) 0.0014(12) 0.0211(12) -0.0008(12) O00R 0.0423(12) 0.0713(16) 0.0474(13) -0.0040(11) 0.0138(10) -0.0078(11) O00S 0.0566(14) 0.0767(17) 0.0510(14) -0.0086(12) 0.0221(12) -0.0061(12) O00T 0.0450(13) 0.0781(17) 0.0490(13) -0.0035(12) 0.0109(11) -0.0111(12) O00U 0.0559(14) 0.0754(17) 0.0471(13) -0.0078(12) 0.0156(11) -0.0048(12) O00V 0.0481(13) 0.0691(17) 0.0610(15) -0.0077(12) 0.0209(12) -0.0035(12) O00W 0.0421(13) 0.103(2) 0.0534(15) -0.0033(14) 0.0064(11) -0.0070(13) O00X 0.0517(14) 0.0753(18) 0.0564(15) 0.0113(12) 0.0161(12) 0.0006(12) O00Y 0.0509(14) 0.0912(19) 0.0497(14) -0.0070(13) 0.0073(12) -0.0005(13) C00Z 0.036(2) 0.076(3) 0.046(3) 0.000 0.013(2) 0.000 O010 0.106(2) 0.095(2) 0.0641(18) -0.0147(16) 0.0387(18) -0.0163(19) C011 0.0419(18) 0.070(2) 0.0419(18) 0.0042(17) 0.0108(14) 0.0017(17) O012 0.088(2) 0.076(2) 0.099(2) 0.0169(18) 0.0449(19) 0.0048(17) O013 0.096(2) 0.095(2) 0.101(2) -0.0007(19) 0.062(2) 0.0045(18) C014 0.049(3) 0.057(3) 0.039(2) 0.000 0.012(2) 0.000 C015 0.034(2) 0.062(3) 0.038(2) 0.000 0.0089(19) 0.000 C016 0.0364(17) 0.071(2) 0.0409(17) -0.0015(17) 0.0070(14) 0.0008(16) O017 0.094(2) 0.110(3) 0.077(2) 0.0087(19) 0.0240(19) 0.016(2) C018 0.0483(19) 0.060(2) 0.057(2) -0.0021(17) 0.0126(16) -0.0046(16) C019 0.036(2) 0.064(3) 0.046(3) 0.000 0.005(2) 0.000 C01A 0.0415(18) 0.072(2) 0.055(2) 0.0066(18) 0.0102(16) -0.0026(16) C01B 0.053(2) 0.069(2) 0.062(2) -0.0063(18) 0.0233(18) -0.0107(18) C01C 0.0393(18) 0.080(3) 0.050(2) 0.0125(18) 0.0102(15) -0.0009(17) C01D 0.043(2) 0.086(3) 0.061(2) -0.008(2) 0.0166(17) -0.0038(18) C01E 0.0467(19) 0.070(2) 0.0458(19) -0.0024(17) 0.0098(16) -0.0029(17) C01F 0.0426(18) 0.071(2) 0.053(2) 0.0013(17) 0.0103(16) 0.0054(16) C01G 0.052(2) 0.063(2) 0.064(2) -0.0028(18) 0.0210(18) 0.0044(17) C01H 0.057(2) 0.101(3) 0.047(2) -0.007(2) 0.0126(18) -0.001(2) C01I 0.0466(19) 0.070(2) 0.051(2) 0.0031(17) 0.0138(16) -0.0039(17) C01J 0.045(2) 0.085(3) 0.061(2) 0.004(2) 0.0103(17) -0.0040(19) O1 0.046(4) 0.076(4) 0.046(2) -0.003(2) 0.008(2) -0.007(3) C01L 0.0392(18) 0.070(2) 0.049(2) 0.0015(16) 0.0073(15) 0.0021(16) C01M 0.045(2) 0.104(3) 0.048(2) -0.008(2) 0.0108(17) 0.001(2) C01N 0.0399(18) 0.080(3) 0.050(2) 0.0035(18) 0.0073(15) -0.0034(17) C01O 0.061(2) 0.071(2) 0.050(2) 0.0050(18) 0.0130(18) 0.0145(19) C01P 0.0436(19) 0.088(3) 0.053(2) -0.012(2) 0.0088(16) -0.0012(18) C01Q 0.058(2) 0.068(2) 0.058(2) -0.0013(19) 0.0069(18) -0.0050(19) C01R 0.0445(19) 0.070(3) 0.070(3) -0.011(2) 0.0214(18) -0.0061(17) C01S 0.061(2) 0.091(3) 0.043(2) -0.0092(19) 0.0182(18) 0.000(2) C01T 0.052(2) 0.098(3) 0.044(2) 0.0012(19) 0.0109(17) 0.001(2) C01U 0.057(2) 0.085(3) 0.059(2) -0.014(2) 0.0242(19) -0.006(2) C01V 0.047(2) 0.091(3) 0.061(2) -0.005(2) 0.0172(18) 0.0104(19) C01W 0.052(2) 0.076(2) 0.0439(19) 0.0007(17) 0.0130(16) 0.0099(18) C01X 0.052(2) 0.077(2) 0.0428(19) -0.0048(17) 0.0095(16) 0.0013(18) C01Y 0.047(2) 0.102(3) 0.051(2) -0.007(2) 0.0140(17) -0.007(2) C01Z 0.048(2) 0.102(3) 0.052(2) -0.010(2) 0.0140(17) -0.020(2) C020 0.064(3) 0.094(3) 0.053(2) -0.004(2) 0.0197(19) -0.003(2) C021 0.0436(19) 0.096(3) 0.053(2) -0.010(2) 0.0151(17) -0.0032(19) C022 0.054(2) 0.080(3) 0.055(2) 0.0071(19) 0.0171(18) 0.0037(19) C023 0.066(2) 0.066(2) 0.068(2) 0.007(2) 0.017(2) -0.0034(19) C024 0.051(2) 0.081(3) 0.060(2) -0.0073(19) 0.0198(18) -0.0069(19) C025 0.049(2) 0.088(3) 0.067(3) -0.005(2) 0.0095(19) -0.006(2) C026 0.056(2) 0.085(3) 0.0445(19) -0.0086(18) 0.0148(17) -0.0220(19) C027 0.051(2) 0.081(3) 0.055(2) 0.0029(19) 0.0158(17) 0.0006(18) C028 0.045(2) 0.076(3) 0.065(2) 0.012(2) 0.0072(17) 0.0004(18) C029 0.051(2) 0.104(3) 0.069(3) -0.010(2) 0.023(2) 0.004(2) C02A 0.066(2) 0.082(3) 0.054(2) 0.009(2) 0.0227(19) 0.016(2) C02B 0.053(2) 0.079(3) 0.053(2) -0.0004(19) 0.0123(17) -0.0016(19) C02C 0.059(2) 0.078(3) 0.049(2) -0.0029(18) 0.0077(17) 0.0021(19) C02D 0.085(3) 0.086(3) 0.050(2) 0.004(2) 0.031(2) 0.007(2) C02E 0.047(2) 0.078(3) 0.066(3) 0.011(2) 0.0002(18) -0.0048(19) C02F 0.067(2) 0.085(3) 0.055(2) -0.015(2) 0.0233(19) -0.020(2) C02G 0.0439(19) 0.082(3) 0.053(2) -0.0021(18) 0.0103(16) 0.0063(17) C02H 0.082(3) 0.083(3) 0.047(2) -0.001(2) 0.012(2) 0.013(2) C02I 0.046(2) 0.117(4) 0.052(2) -0.011(2) 0.0174(17) -0.017(2) C02J 0.055(2) 0.074(3) 0.080(3) 0.014(2) 0.011(2) 0.016(2) C02K 0.060(2) 0.086(3) 0.063(3) 0.005(2) -0.001(2) -0.005(2) C02L 0.048(2) 0.088(3) 0.061(2) 0.008(2) 0.0139(18) -0.0053(19) C02M 0.044(2) 0.115(4) 0.074(3) 0.004(3) 0.019(2) -0.004(2) C02N 0.078(3) 0.093(3) 0.057(2) 0.015(2) 0.025(2) 0.014(2) C02O 0.049(2) 0.070(2) 0.073(3) -0.001(2) 0.0150(19) -0.0037(18) C02P 0.048(2) 0.082(3) 0.058(2) -0.005(2) 0.0080(18) -0.0042(19) C02Q 0.057(2) 0.078(3) 0.050(2) -0.0013(19) 0.0056(17) -0.0016(19) C02R 0.0407(19) 0.084(3) 0.054(2) -0.0092(19) 0.0036(16) 0.0002(18) C02S 0.049(2) 0.100(3) 0.055(2) -0.011(2) 0.0168(18) 0.004(2) C02T 0.061(2) 0.076(3) 0.070(3) -0.004(2) 0.022(2) 0.007(2) C02U 0.067(2) 0.075(3) 0.075(3) -0.014(2) 0.032(2) -0.010(2) C02V 0.088(3) 0.074(3) 0.064(3) -0.021(2) 0.039(2) -0.022(2) C02W 0.059(2) 0.090(3) 0.050(2) -0.0022(19) 0.0164(18) 0.014(2) C02X 0.066(2) 0.078(3) 0.055(2) 0.0092(19) 0.0129(19) -0.003(2) C02Y 0.061(2) 0.075(3) 0.057(2) 0.0084(19) 0.0162(19) -0.006(2) C02Z 0.072(3) 0.102(3) 0.052(2) 0.003(2) 0.025(2) -0.001(2) C030 0.072(3) 0.068(3) 0.066(3) 0.008(2) 0.009(2) -0.001(2) C031 0.059(2) 0.071(2) 0.057(2) -0.0013(18) 0.0219(18) -0.0043(18) C032 0.055(2) 0.089(3) 0.073(3) 0.006(2) 0.026(2) 0.010(2) C033 0.050(2) 0.080(3) 0.060(2) -0.001(2) 0.0114(18) -0.0072(19) C034 0.060(2) 0.112(4) 0.065(3) -0.014(2) 0.023(2) 0.002(2) C035 0.048(2) 0.111(4) 0.056(2) -0.007(2) 0.0064(18) -0.008(2) C036 0.062(2) 0.078(3) 0.058(2) -0.0127(19) 0.0230(19) -0.001(2) C037 0.048(2) 0.100(3) 0.0438(19) -0.0021(19) 0.0076(16) 0.006(2) C038 0.065(3) 0.095(3) 0.060(2) -0.018(2) 0.002(2) -0.003(2) C039 0.059(2) 0.108(3) 0.047(2) -0.009(2) 0.0146(18) 0.000(2) C03A 0.053(2) 0.097(3) 0.057(2) 0.001(2) 0.0225(18) 0.001(2) O6 0.053(5) 0.075(4) 0.043(3) 0.002(2) 0.007(3) 0.006(3) C03C 0.064(2) 0.077(3) 0.067(2) -0.002(2) 0.030(2) -0.012(2) C03D 0.041(2) 0.129(4) 0.053(2) -0.013(2) 0.0051(17) 0.010(2) C03E 0.043(2) 0.085(3) 0.076(3) 0.005(2) 0.0154(19) 0.0017(19) C03F 0.059(2) 0.106(4) 0.061(2) -0.012(2) 0.014(2) -0.008(2) O2 0.128(4) 0.107(3) 0.336(8) -0.078(4) 0.164(5) -0.040(3) C03H 0.061(2) 0.066(2) 0.064(2) -0.0087(19) 0.0203(19) -0.0017(18) C03I 0.068(3) 0.080(3) 0.064(2) 0.015(2) 0.011(2) -0.009(2) C03J 0.073(3) 0.104(3) 0.069(3) -0.004(2) 0.033(2) -0.009(3) C03K 0.069(3) 0.113(4) 0.079(3) -0.022(3) 0.039(2) -0.016(3) C03L 0.043(2) 0.140(4) 0.062(3) -0.009(3) 0.0152(19) -0.011(2) C03M 0.048(2) 0.108(4) 0.073(3) -0.003(2) 0.014(2) -0.015(2) C03N 0.055(2) 0.105(3) 0.053(2) -0.010(2) 0.0112(18) 0.004(2) O3 0.134(4) 0.098(3) 0.335(8) 0.077(4) 0.168(5) 0.040(3) C03P 0.064(3) 0.126(4) 0.061(3) -0.014(3) 0.028(2) -0.004(3) C03Q 0.046(2) 0.107(3) 0.052(2) -0.002(2) 0.0095(17) -0.003(2) C03R 0.064(3) 0.118(4) 0.061(3) -0.016(3) 0.014(2) -0.004(3) C03S 0.071(3) 0.084(3) 0.060(2) -0.019(2) 0.028(2) -0.013(2) C03T 0.089(3) 0.102(4) 0.071(3) -0.031(3) 0.037(3) -0.034(3) C03U 0.051(2) 0.126(4) 0.056(2) 0.003(2) 0.0133(19) 0.015(2) C03V 0.056(2) 0.086(3) 0.079(3) -0.006(2) 0.003(2) -0.006(2) C03W 0.063(3) 0.118(4) 0.058(2) -0.016(3) 0.019(2) -0.031(3) C03X 0.059(3) 0.094(3) 0.084(3) -0.009(3) 0.019(2) -0.017(2) C03Y 0.067(3) 0.108(4) 0.054(2) 0.006(2) 0.005(2) -0.020(2) C03Z 0.064(3) 0.099(3) 0.067(3) 0.024(3) 0.001(2) -0.015(2) C040 0.063(3) 0.101(4) 0.072(3) -0.018(3) 0.001(2) 0.001(2) C041 0.082(3) 0.076(3) 0.092(3) 0.019(3) 0.000(3) 0.006(3) C042 0.101(4) 0.102(4) 0.054(2) 0.013(2) 0.031(3) 0.022(3) C043 0.073(3) 0.076(3) 0.069(3) 0.010(2) 0.029(2) 0.001(2) C044 0.087(4) 0.087(4) 0.085(3) 0.015(3) -0.002(3) -0.017(3) C045 0.053(2) 0.102(3) 0.062(2) -0.001(2) 0.0033(19) -0.003(2) O046 0.207(6) 0.124(4) 0.160(5) 0.017(3) 0.103(4) -0.028(4) C047 0.089(3) 0.105(4) 0.053(3) 0.018(3) -0.001(2) -0.025(3) C048 0.085(3) 0.076(3) 0.094(4) -0.016(3) 0.033(3) -0.011(2) C049 0.064(3) 0.102(4) 0.075(3) -0.016(3) 0.013(2) -0.015(3) C04A 0.048(2) 0.135(4) 0.056(2) 0.000(2) 0.0147(19) 0.004(2) C04B 0.074(3) 0.072(3) 0.094(3) 0.007(3) 0.007(3) 0.006(2) C04C 0.068(3) 0.122(4) 0.071(3) -0.023(3) 0.025(2) -0.039(3) C04D 0.042(2) 0.102(4) 0.105(4) -0.003(3) 0.018(2) -0.003(2) C04E 0.051(3) 0.129(5) 0.167(6) 0.010(4) 0.021(3) 0.026(3) C04F 0.042(2) 0.124(5) 0.139(5) -0.007(4) 0.014(3) -0.008(3) C04G 0.045(2) 0.151(5) 0.057(3) 0.000(3) 0.0077(19) -0.001(3) C04H 0.071(3) 0.064(3) 0.095(3) 0.004(2) 0.014(2) -0.005(2) C04I 0.073(3) 0.171(6) 0.073(3) -0.035(4) 0.012(3) -0.019(4) C04J 0.055(2) 0.141(5) 0.055(2) -0.007(3) 0.010(2) 0.018(3) C04K 0.095(4) 0.073(3) 0.093(4) -0.010(3) 0.018(3) -0.008(3) C26 0.073(3) 0.163(6) 0.070(3) 0.001(3) 0.037(3) 0.012(3) C04M 0.083(3) 0.097(4) 0.082(3) -0.011(3) 0.017(3) -0.004(3) O04N 0.238(7) 0.162(5) 0.231(7) -0.005(4) 0.183(6) 0.034(5) C04O 0.061(3) 0.085(3) 0.110(4) -0.006(3) -0.014(3) 0.002(2) C04P 0.107(4) 0.124(5) 0.071(3) 0.015(3) -0.017(3) -0.044(4) C04R 0.098(4) 0.131(5) 0.052(3) -0.019(3) 0.000(2) 0.017(3) C04S 0.099(4) 0.072(3) 0.095(4) 0.003(3) -0.002(3) -0.009(3) C04T 0.107(4) 0.105(4) 0.094(4) -0.025(3) 0.015(3) -0.032(4) C04U 0.139(5) 0.154(6) 0.051(3) 0.005(3) 0.041(3) 0.005(5) C04V 0.137(6) 0.193(8) 0.090(4) -0.073(5) 0.030(4) -0.072(6) C35 0.101(4) 0.167(5) 0.102(4) -0.004(4) 0.070(3) 0.006(4) C9 0.053(3) 0.192(5) 0.087(3) -0.031(3) 0.010(2) -0.024(3) C04Y 0.078(3) 0.124(5) 0.143(5) -0.005(4) 0.059(4) -0.013(3) C04Z 0.084(4) 0.188(7) 0.138(6) -0.059(5) 0.042(4) -0.058(4) C050 0.102(4) 0.158(6) 0.114(5) -0.065(5) 0.052(4) -0.070(4) C32 0.113(5) 0.166(6) 0.089(4) 0.040(4) -0.032(4) -0.042(5) C2 0.080(3) 0.175(5) 0.093(4) -0.052(4) -0.008(3) -0.003(3) C055 0.084(4) 0.221(8) 0.060(3) -0.029(4) 0.002(3) 0.058(5) C056 0.147(6) 0.120(5) 0.129(6) -0.005(5) 0.087(5) -0.026(5) C057 0.140(6) 0.146(6) 0.074(3) -0.012(4) 0.042(4) 0.016(5) C058 0.120(5) 0.086(4) 0.143(6) 0.023(4) -0.022(5) -0.005(4) C059 0.183(8) 0.105(4) 0.153(7) -0.006(4) 0.131(7) 0.014(5) C10 0.097(4) 0.263(9) 0.078(4) 0.043(5) 0.033(3) 0.053(5) C05B 0.116(5) 0.110(5) 0.104(4) 0.031(4) 0.037(4) 0.008(4) C11 0.092(4) 0.195(7) 0.061(3) -0.005(4) -0.005(3) 0.039(4) C05D 0.041(2) 0.208(8) 0.081(4) 0.023(4) 0.004(2) -0.010(3) C42 0.091(4) 0.186(7) 0.140(6) 0.023(5) 0.060(4) -0.019(4) C41 0.133(6) 0.188(8) 0.139(6) -0.011(5) 0.088(5) 0.031(5) C37 0.210(7) 0.066(3) 0.199(7) -0.017(4) 0.064(6) -0.010(4) C29 0.165(6) 0.170(6) 0.054(3) 0.007(3) -0.015(3) -0.018(5) C6 0.172(5) 0.147(4) 0.083(3) 0.038(3) -0.007(3) -0.032(4) C20 0.088(3) 0.116(4) 0.167(5) 0.003(4) -0.026(3) 0.022(3) C17 0.269(10) 0.146(6) 0.082(4) -0.024(4) 0.089(6) -0.020(7) C18 0.280(10) 0.142(6) 0.068(4) 0.013(4) 0.075(5) 0.012(6) C33 0.195(6) 0.138(5) 0.069(3) 0.039(3) 0.030(4) -0.011(5) C40 0.128(6) 0.282(10) 0.125(6) 0.049(6) 0.089(5) 0.026(6) C30 0.164(7) 0.188(7) 0.097(4) 0.040(5) -0.030(4) -0.108(6) C05U 0.154(7) 0.220(9) 0.139(6) -0.073(6) 0.049(6) -0.124(7) C15 0.125(6) 0.179(7) 0.115(6) -0.004(6) 0.069(5) 0.009(6) C05X 0.173(8) 0.137(6) 0.220(10) -0.072(7) 0.103(8) -0.080(6) C4 0.121(5) 0.186(6) 0.093(4) -0.004(4) -0.035(4) -0.009(5) C062 0.255(12) 0.091(5) 0.159(8) -0.051(5) 0.042(8) -0.019(6) C065 0.204(9) 0.085(5) 0.173(8) -0.017(5) -0.009(7) 0.015(5) C24 0.037(5) 0.138(11) 0.083(7) 0.007(7) 0.003(5) -0.013(6) C068 0.175(9) 0.097(5) 0.208(10) -0.004(6) -0.022(7) -0.013(5) C3 0.132(5) 0.163(6) 0.142(5) -0.014(5) -0.025(5) -0.046(5) C14 0.111(7) 0.148(8) 0.198(11) -0.007(7) 0.115(8) -0.027(6) C21 0.089(4) 0.132(5) 0.197(7) -0.017(5) -0.047(4) 0.009(4) C06E 0.289(16) 0.146(8) 0.227(12) 0.060(8) 0.081(12) -0.060(9) C28 0.093(4) 0.237(7) 0.113(5) -0.033(5) 0.017(4) -0.060(5) C31 0.195(8) 0.166(7) 0.102(5) -0.044(5) 0.037(5) -0.064(6) C7 0.097(4) 0.228(7) 0.143(5) -0.081(5) 0.006(4) -0.028(5) C25 0.156(7) 0.279(10) 0.207(8) -0.170(8) 0.110(6) -0.135(7) C34 0.183(7) 0.186(7) 0.136(6) 0.042(5) -0.036(6) -0.014(6) C13 0.176(13) 0.166(11) 0.182(14) -0.064(9) 0.127(11) -0.031(9) C16 0.225(10) 0.301(12) 0.147(7) -0.044(8) 0.112(7) 0.060(9) C22 0.081(8) 0.151(13) 0.070(7) 0.006(8) 0.000(6) -0.023(9) C19 0.090(4) 0.158(6) 0.230(7) -0.039(6) -0.026(5) 0.038(4) C12 0.199(9) 0.223(10) 0.093(5) -0.023(6) -0.013(5) -0.025(8) C8 0.117(5) 0.205(7) 0.181(6) 0.022(6) -0.058(5) -0.033(5) C44 0.145(6) 0.171(6) 0.175(7) 0.039(6) -0.049(5) 0.005(5) C23 0.054(6) 0.142(11) 0.151(13) 0.001(9) 0.000(7) 0.027(7) C22A 0.102(9) 0.188(14) 0.135(11) -0.048(11) -0.001(8) -0.005(9) C24A 0.088(8) 0.197(16) 0.114(10) 0.002(11) 0.048(7) 0.019(10) C23A 0.063(6) 0.182(13) 0.102(9) 0.030(10) 0.003(6) -0.016(8) O6A 0.069(9) 0.104(7) 0.067(5) 0.004(5) 0.026(5) 0.033(7) O1A 0.064(8) 0.081(6) 0.043(4) -0.008(4) 0.009(4) -0.009(6) O4 0.173(5) 0.159(5) 0.161(5) 0.025(4) 0.074(4) 0.017(4) O5 0.199(7) 0.178(6) 0.222(8) 0.025(5) 0.051(6) 0.021(5) C5 0.121(7) 0.174(8) 0.125(7) -0.008(7) 0.073(6) 0.005(7) C15A 0.108(11) 0.159(14) 0.074(9) -0.022(9) 0.061(8) -0.004(10) C27 0.114(8) 0.170(10) 0.111(8) -0.025(8) 0.080(7) 0.011(8) C36 0.237(8) 0.078(4) 0.219(8) 0.005(5) 0.071(7) -0.039(5) C38 0.207(8) 0.114(5) 0.242(8) -0.005(6) 0.044(7) -0.040(5) C39 0.246(9) 0.128(6) 0.266(9) 0.006(6) 0.090(7) 0.009(6) N44 0.146(7) 0.190(9) 0.229(11) 0.014(8) 0.036(7) 0.015(6) C45 0.175(8) 0.139(6) 0.127(6) -0.008(5) 0.071(6) -0.014(6) C43 0.191(9) 0.191(8) 0.208(9) -0.027(7) 0.111(7) -0.019(7) C1 0.139(6) 0.244(8) 0.138(6) -0.095(6) -0.024(5) -0.001(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti01 Ti06 3.1716(9) . ? Ti01 O00C 2.122(2) . ? Ti01 O00I 2.120(2) 2_655 ? Ti01 O00J 2.101(2) . ? Ti01 O00P 1.840(2) . ? Ti01 O00R 1.841(3) . ? Ti01 O00V 1.810(3) . ? Ti02 Ti08 3.1670(10) . ? Ti02 O009 2.117(3) 2_655 ? Ti02 O00E 2.115(3) . ? Ti02 O00L 1.842(2) . ? Ti02 O00N 2.089(2) . ? Ti02 O00O 1.841(3) . ? Ti02 O00X 1.799(3) . ? Ti03 Ti05 3.1834(9) . ? Ti03 O00A 2.105(3) . ? Ti03 O00D 1.824(2) . ? Ti03 O00F 2.118(2) . ? Ti03 O00K 1.842(2) . ? Ti03 O00M 2.115(2) . ? Ti03 O00Q 1.811(3) . ? Ti04 Ti07 3.1580(10) . ? Ti04 O00B 2.126(3) . ? Ti04 O00G 2.115(3) . ? Ti04 O00H 1.852(3) . ? Ti04 O00S 1.799(3) . ? Ti04 O00T 2.082(2) . ? Ti04 O00U 1.847(3) . ? Ti05 Ti08 3.1114(10) . ? Ti05 O00D 2.099(2) . ? Ti05 O00M 2.019(3) . ? Ti05 O00O 1.951(3) . ? Ti05 O00Y 1.852(3) . ? Ti05 O012 2.067(3) . ? Ti05 O017 1.875(4) . ? Ti06 Ti07 3.1126(9) . ? Ti06 O00H 1.944(3) . ? Ti06 O00J 2.008(3) . ? Ti06 O00R 2.081(2) . ? Ti06 O00W 1.850(3) . ? Ti06 O010 1.859(3) . ? Ti06 O013 2.087(3) . ? Ti07 O00H 2.109(2) . ? Ti07 O00R 1.949(2) . ? Ti07 O00T 2.021(3) . ? Ti07 O1 1.758(4) . ? Ti07 O3 1.775(4) . ? Ti07 O1A 1.829(8) . ? Ti07 O5 2.393(9) . ? Ti08 O00D 1.946(3) . ? Ti08 O00N 2.009(3) . ? Ti08 O00O 2.111(2) . ? Ti08 O6 1.732(5) . ? Ti08 O2 1.792(4) . ? Ti08 O6A 1.847(9) . ? Ti08 O4 2.343(6) . ? O009 C00Z 1.248(3) . ? O00A C011 1.264(4) . ? O00B C011 1.244(4) . ? O00C C015 1.255(3) . ? O00E C019 1.259(3) . ? O00F C016 1.248(4) . ? O00G C016 1.251(4) . ? O00I C014 1.258(3) . ? O00J C026 1.394(4) . ? O00K C01L 1.366(4) . ? O00L C01C 1.363(4) . ? O00M C01W 1.389(4) . ? O00N C02R 1.382(5) . ? O00P C01E 1.354(4) . ? O00Q C01B 1.365(5) . ? O00S C01U 1.370(5) . ? O00T C01I 1.387(4) . ? O00U C01X 1.359(4) . ? O00V C01R 1.356(5) . ? O00W C01M 1.373(5) . ? O00X C02Y 1.362(5) . ? O00Y C02P 1.359(5) . ? C00Z C019 1.530(8) . ? O010 C057 1.362(7) . ? C011 C016 1.543(5) . ? O012 C056 1.272(9) . ? O013 C059 1.313(8) . ? C014 C015 1.516(7) . ? O017 C05B 1.368(7) . ? C018 H01A 0.9900 . ? C018 H01B 0.9900 . ? C018 C01A 1.514(6) . ? C018 C01G 1.518(5) . ? C01A C01I 1.400(5) . ? C01A C01J 1.390(5) . ? C01B C01D 1.386(6) . ? C01B C03C 1.403(6) . ? C01C C01N 1.410(6) . ? C01C C028 1.392(6) . ? C01D C01V 1.506(6) . ? C01D C029 1.402(6) . ? C01E C01Q 1.426(6) . ? C01E C02B 1.384(5) . ? C01F C01H 1.393(5) . ? C01F C01L 1.383(5) . ? C01F C027 1.531(6) . ? C01G C02E 1.376(6) . ? C01G C02V 1.400(6) . ? C01H H01H 0.9500 . ? C01H C035 1.393(6) . ? C01I C022 1.388(6) . ? C01J H01J 0.9500 . ? C01J C03E 1.404(6) . ? O1 C02V 1.445(7) . ? C01L C02G 1.418(5) . ? C01M C01Y 1.399(6) . ? C01M C02S 1.402(6) . ? C01N C02L 1.495(6) . ? C01N C03Y 1.392(6) . ? C01O C01W 1.384(6) . ? C01O C02C 1.507(6) . ? C01O C02H 1.399(6) . ? C01P C021 1.496(6) . ? C01P C02R 1.397(6) . ? C01P C03F 1.403(6) . ? C01Q C023 1.538(6) . ? C01Q C04B 1.372(6) . ? C01R C02O 1.389(6) . ? C01R C02U 1.384(6) . ? C01S C01U 1.378(6) . ? C01S C020 1.385(6) . ? C01S C02Z 1.516(6) . ? C01T C01X 1.386(6) . ? C01T C02Z 1.520(6) . ? C01T C039 1.410(6) . ? C01U C036 1.409(6) . ? C01V H01C 0.9900 . ? C01V H01D 0.9900 . ? C01V C02G 1.527(6) . ? C01W C02A 1.391(6) . ? C01X C037 1.404(6) . ? C01Y C02I 1.519(6) . ? C01Y C03L 1.379(6) . ? C01Z C026 1.390(6) . ? C01Z C02I 1.495(7) . ? C01Z C03W 1.395(6) . ? C020 H020 0.9500 . ? C020 C03P 1.382(7) . ? C021 H02A 0.9900 . ? C021 H02B 0.9900 . ? C021 C024 1.517(6) . ? C022 C02T 1.525(6) . ? C022 C032 1.402(6) . ? C023 H02C 0.9900 . ? C023 H02D 0.9900 . ? C023 C02O 1.520(6) . ? C024 C02D 1.381(6) . ? C024 C03D 1.394(6) . ? C025 C02R 1.414(6) . ? C025 C03M 1.507(7) . ? C025 C03X 1.380(7) . ? C026 C02F 1.402(6) . ? C027 H02E 0.9900 . ? C027 H02F 0.9900 . ? C027 C03A 1.522(6) . ? C028 C02J 1.515(7) . ? C028 C03Z 1.402(6) . ? C029 H029 0.9500 . ? C029 C03K 1.366(7) . ? C02A C02N 1.382(6) . ? C02A C043 1.527(6) . ? C02B C031 1.511(6) . ? C02B C03V 1.400(6) . ? C02C H02G 0.9900 . ? C02C H02H 0.9900 . ? C02C C02Q 1.522(6) . ? C02D C03A 1.395(6) . ? C02D O6 1.485(8) . ? C02D O6A 1.295(8) . ? C02E H02I 0.9500 . ? C02E C02K 1.394(6) . ? C02F C03S 1.510(6) . ? C02F C03T 1.397(6) . ? C02G C02M 1.394(6) . ? C02H H02J 0.9500 . ? C02H C042 1.382(7) . ? C02I H02K 0.9900 . ? C02I H02L 0.9900 . ? C02J H02M 0.9900 . ? C02J H02N 0.9900 . ? C02J C030 1.535(6) . ? C02K C02X 1.376(6) . ? C02K C04P 1.528(7) . ? C02L H02O 0.9900 . ? C02L H02P 0.9900 . ? C02L C033 1.500(6) . ? C02M H02Q 0.9500 . ? C02M C035 1.389(7) . ? C02N H02R 0.9500 . ? C02N C042 1.381(7) . ? C02O C04H 1.397(6) . ? C02P C02Q 1.382(6) . ? C02P C033 1.426(6) . ? C02Q C038 1.394(6) . ? C02S C02W 1.481(6) . ? C02S C04A 1.401(6) . ? C02T H02S 0.9900 . ? C02T H02T 0.9900 . ? C02T C036 1.518(6) . ? C02U C03S 1.528(7) . ? C02U C048 1.384(7) . ? C02V C03H 1.395(6) . ? C02V O1A 1.329(8) . ? C02W H02U 0.9900 . ? C02W H02V 0.9900 . ? C02W C037 1.521(6) . ? C02X H02X 0.9500 . ? C02X C03H 1.385(6) . ? C02Y C030 1.391(6) . ? C02Y C03I 1.382(6) . ? C02Z H02W 0.9900 . ? C02Z H02Y 0.9900 . ? C030 C041 1.387(7) . ? C031 H03A 0.9900 . ? C031 H03B 0.9900 . ? C031 C03H 1.502(6) . ? C032 H032 0.9500 . ? C032 C03E 1.386(6) . ? C033 C045 1.401(6) . ? C034 H034 0.9500 . ? C034 C036 1.380(6) . ? C034 C03P 1.398(7) . ? C035 C9 1.520(6) . ? C037 C03Q 1.397(6) . ? C038 H038 0.9500 . ? C038 C040 1.390(7) . ? C039 H039 0.9500 . ? C039 C03N 1.412(6) . ? C03A C03U 1.382(6) . ? C03C C03J 1.408(6) . ? C03C C043 1.482(6) . ? C03D H03D 0.9500 . ? C03D C04J 1.393(7) . ? C03E C04D 1.545(6) . ? C03F H03F 0.9500 . ? C03F C049 1.345(7) . ? C03I C03M 1.546(7) . ? C03I C044 1.382(7) . ? C03J H03J 0.9500 . ? C03J C03K 1.386(7) . ? C03K C35 1.544(7) . ? C03L H03L 0.9500 . ? C03L C04G 1.397(7) . ? C03M H03C 0.9900 . ? C03M H03E 0.9900 . ? C03N C03Q 1.371(6) . ? C03N C03R 1.532(6) . ? C03P C26 1.545(7) . ? C03Q H03Q 0.9500 . ? C03R C04I 1.525(8) . ? C03R C04M 1.542(8) . ? C03R C04R 1.559(8) . ? C03S H03G 0.9900 . ? C03S H03H 0.9900 . ? C03T H03T 0.9500 . ? C03T C04C 1.399(8) . ? C03U H03U 0.9500 . ? C03U C04J 1.390(7) . ? C03V H03V 0.9500 . ? C03V C04O 1.370(7) . ? C03W H03W 0.9500 . ? C03W C04C 1.377(8) . ? C03X H03X 0.9500 . ? C03X C049 1.401(7) . ? C03Y H03Y 0.9500 . ? C03Y C047 1.382(7) . ? C03Z H03Z 0.9500 . ? C03Z C047 1.356(8) . ? C040 C045 1.393(7) . ? C040 C2 1.542(7) . ? C041 H041 0.9500 . ? C041 C04S 1.422(8) . ? C042 C04U 1.555(7) . ? C043 H04A 0.9900 . ? C043 H04B 0.9900 . ? C044 H044 0.9500 . ? C044 C04S 1.370(8) . ? C045 H045 0.9500 . ? O046 C056 1.271(8) . ? C047 C6 1.525(8) . ? C048 H048 0.9500 . ? C048 C04K 1.365(8) . ? C049 C04T 1.538(7) . ? C04A H04C 0.9500 . ? C04A C04G 1.382(7) . ? C04B H04D 0.9500 . ? C04B C04O 1.402(7) . ? C04C C050 1.552(7) . ? C04D C04E 1.563(8) . ? C04D C04F 1.503(8) . ? C04D C04Y 1.523(8) . ? C04E H04E 0.9800 . ? C04E H04F 0.9800 . ? C04E H04G 0.9800 . ? C04F H04H 0.9800 . ? C04F H04I 0.9800 . ? C04F H04J 0.9800 . ? C04G C05D 1.540(6) . ? C04H H04K 0.9500 . ? C04H C04K 1.401(7) . ? C04I H04L 0.9800 . ? C04I H04M 0.9800 . ? C04I H04N 0.9800 . ? C04J C055 1.535(7) . ? C04K C37 1.515(9) . ? C26 C42 1.484(9) . ? C26 C41 1.467(10) . ? C26 C40 1.505(9) . ? C04M H04O 0.9800 . ? C04M H04P 0.9800 . ? C04M H04Q 0.9800 . ? O04N C059 1.275(8) . ? C04O C20 1.544(8) . ? C04P C32 1.457(9) . ? C04P C30 1.485(9) . ? C04P C31 1.582(12) . ? C04R H04R 0.9800 . ? C04R H04S 0.9800 . ? C04R H04T 0.9800 . ? C04S C058 1.567(9) . ? C04T C04V 1.536(10) . ? C04T C05U 1.517(10) . ? C04T C062 1.513(12) . ? C04U C17 1.475(11) . ? C04U C18 1.489(10) . ? C04U C16 1.534(12) . ? C04V H04U 0.9800 . ? C04V H04V 0.9800 . ? C04V H04W 0.9800 . ? C35 C15 1.655(13) . ? C35 C14 1.515(11) . ? C35 C13 1.427(13) . ? C35 C5 1.486(16) . ? C35 C15A 1.678(14) . ? C35 C27 1.478(18) . ? C9 C28 1.514(10) . ? C9 C7 1.498(11) . ? C9 C8 1.474(12) . ? C04Y H04X 0.9800 . ? C04Y H04Y 0.9800 . ? C04Y H 0.9800 . ? C04Z H04Z 0.9800 . ? C04Z HA 0.9800 . ? C04Z HB 0.9800 . ? C04Z C050 1.565(10) . ? C050 C05X 1.554(12) . ? C050 C25 1.445(10) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C2 C4 1.433(11) . ? C2 C3 1.526(12) . ? C2 C1 1.496(12) . ? C055 C10 1.454(9) . ? C055 C11 1.487(9) . ? C055 C12 1.589(13) . ? C056 C05B 1.501(10) . ? C057 H057 0.9500 . ? C057 C059 1.470(11) . ? C058 C065 1.488(11) . ? C058 C068 1.467(13) . ? C058 C06E 1.488(15) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C05B H05B 0.9500 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C05D C24 1.496(12) . ? C05D C22 1.481(15) . ? C05D C23 1.553(14) . ? C05D C22A 1.568(14) . ? C05D C24A 1.460(13) . ? C05D C23A 1.499(13) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C37 C36 1.463(13) . ? C37 C38 1.583(13) . ? C37 C39 1.425(9) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C29 C6 1.458(7) . ? C6 C33 1.480(10) . ? C6 C34 1.578(8) . ? C20 C21 1.455(10) . ? C20 C19 1.424(8) . ? C20 C44 1.567(15) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C33 H33A 0.9794 . ? C33 H33B 0.9808 . ? C33 H33C 0.9799 . ? C40 H40A 0.9804 . ? C40 H40B 0.9803 . ? C40 H40C 0.9802 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C05U H05A 0.9800 . ? C05U H05C 0.9800 . ? C05U H05D 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C05X H05E 0.9800 . ? C05X H05F 0.9800 . ? C05X H05G 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C062 H06A 0.9800 . ? C062 H06B 0.9800 . ? C062 H06C 0.9800 . ? C065 H06D 0.9800 . ? C065 H06E 0.9800 . ? C065 H06F 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C068 H06G 0.9800 . ? C068 H06H 0.9800 . ? C068 H06I 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C06E H06J 0.9800 . ? C06E H06K 0.9800 . ? C06E H06L 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C34 H34A 0.9806 . ? C34 H34B 0.9792 . ? C34 H34C 0.9802 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C22A H22D 0.9800 . ? C22A H22E 0.9800 . ? C22A H22F 0.9800 . ? C24A H24D 0.9800 . ? C24A H24E 0.9800 . ? C24A H24F 0.9800 . ? C23A H23D 0.9800 . ? C23A H23E 0.9800 . ? C23A H23F 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C15A H15D 0.9800 . ? C15A H15E 0.9800 . ? C15A H15F 0.9800 . ? C27 H27A 0.9794 . ? C27 H27B 0.9803 . ? C27 H27C 0.9795 . ? C36 H36A 0.9797 . ? C36 H36B 0.9800 . ? C36 H36C 0.9795 . ? C38 H38A 0.9788 . ? C38 H38B 0.9790 . ? C38 H38C 0.9814 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? N44 C43 1.006(14) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C45 C43 1.396(9) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O00C Ti01 Ti06 87.70(7) . . ? O00I Ti01 Ti06 120.84(7) 2_655 . ? O00I Ti01 O00C 77.07(9) 2_655 . ? O00J Ti01 Ti06 38.42(7) . . ? O00J Ti01 O00C 90.63(10) . . ? O00J Ti01 O00I 84.36(9) . 2_655 ? O00P Ti01 Ti06 141.79(9) . . ? O00P Ti01 O00C 86.80(10) . . ? O00P Ti01 O00I 94.58(11) . 2_655 ? O00P Ti01 O00J 177.38(11) . . ? O00P Ti01 O00R 103.40(11) . . ? O00R Ti01 Ti06 38.65(7) . . ? O00R Ti01 O00C 88.56(10) . . ? O00R Ti01 O00I 156.33(10) . 2_655 ? O00R Ti01 O00J 77.00(10) . . ? O00V Ti01 Ti06 100.58(9) . . ? O00V Ti01 O00C 166.65(11) . . ? O00V Ti01 O00I 89.66(11) . 2_655 ? O00V Ti01 O00J 89.51(11) . . ? O00V Ti01 O00P 92.89(12) . . ? O00V Ti01 O00R 104.46(12) . . ? O009 Ti02 Ti08 118.57(7) 2_655 . ? O00E Ti02 Ti08 84.85(7) . . ? O00E Ti02 O009 77.32(10) . 2_655 ? O00L Ti02 Ti08 142.01(9) . . ? O00L Ti02 O009 95.04(11) . 2_655 ? O00L Ti02 O00E 86.02(10) . . ? O00L Ti02 O00N 174.50(12) . . ? O00N Ti02 Ti08 38.48(8) . . ? O00N Ti02 O009 82.36(10) . 2_655 ? O00N Ti02 O00E 88.68(10) . . ? O00O Ti02 Ti08 39.78(8) . . ? O00O Ti02 O009 157.03(11) . 2_655 ? O00O Ti02 O00E 90.70(11) . . ? O00O Ti02 O00L 103.70(12) . . ? O00O Ti02 O00N 77.78(11) . . ? O00X Ti02 Ti08 103.80(9) . . ? O00X Ti02 O009 88.78(12) . 2_655 ? O00X Ti02 O00E 165.97(12) . . ? O00X Ti02 O00L 93.39(12) . . ? O00X Ti02 O00N 91.40(12) . . ? O00X Ti02 O00O 103.03(13) . . ? O00A Ti03 Ti05 118.41(7) . . ? O00A Ti03 O00F 76.86(9) . . ? O00A Ti03 O00M 82.97(10) . . ? O00D Ti03 Ti05 38.76(7) . . ? O00D Ti03 O00A 154.08(10) . . ? O00D Ti03 O00F 87.48(11) . . ? O00D Ti03 O00K 102.53(11) . . ? O00D Ti03 O00M 77.01(10) . . ? O00F Ti03 Ti05 86.05(7) . . ? O00K Ti03 Ti05 140.79(8) . . ? O00K Ti03 O00A 96.95(11) . . ? O00K Ti03 O00F 86.14(10) . . ? O00K Ti03 O00M 178.17(11) . . ? O00M Ti03 Ti05 38.55(7) . . ? O00M Ti03 O00F 92.07(10) . . ? O00Q Ti03 Ti05 103.29(9) . . ? O00Q Ti03 O00A 90.08(11) . . ? O00Q Ti03 O00D 105.88(12) . . ? O00Q Ti03 O00F 166.55(11) . . ? O00Q Ti03 O00K 92.33(11) . . ? O00Q Ti03 O00M 89.50(11) . . ? O00B Ti04 Ti07 119.47(7) . . ? O00G Ti04 Ti07 85.23(7) . . ? O00G Ti04 O00B 77.12(10) . . ? O00H Ti04 Ti07 40.05(8) . . ? O00H Ti04 O00B 158.09(10) . . ? O00H Ti04 O00G 91.09(11) . . ? O00H Ti04 O00T 78.66(10) . . ? O00S Ti04 Ti07 102.94(9) . . ? O00S Ti04 O00B 89.46(11) . . ? O00S Ti04 O00G 166.51(11) . . ? O00S Ti04 O00H 102.09(12) . . ? O00S Ti04 O00T 91.86(11) . . ? O00S Ti04 O00U 93.64(12) . . ? O00T Ti04 Ti07 38.96(7) . . ? O00T Ti04 O00B 82.46(10) . . ? O00T Ti04 O00G 87.86(10) . . ? O00U Ti04 Ti07 142.08(9) . . ? O00U Ti04 O00B 94.19(11) . . ? O00U Ti04 O00G 86.01(10) . . ? O00U Ti04 O00H 103.46(12) . . ? O00U Ti04 O00T 173.54(12) . . ? Ti08 Ti05 Ti03 70.27(2) . . ? O00D Ti05 Ti03 32.97(7) . . ? O00D Ti05 Ti08 37.96(7) . . ? O00M Ti05 Ti03 40.74(7) . . ? O00M Ti05 Ti08 109.03(7) . . ? O00M Ti05 O00D 73.44(10) . . ? O00M Ti05 O012 89.96(12) . . ? O00O Ti05 Ti03 109.31(8) . . ? O00O Ti05 Ti08 41.96(7) . . ? O00O Ti05 O00D 76.52(10) . . ? O00O Ti05 O00M 149.96(10) . . ? O00O Ti05 O012 86.69(13) . . ? O00Y Ti05 Ti03 102.79(9) . . ? O00Y Ti05 Ti08 120.93(9) . . ? O00Y Ti05 O00D 111.06(12) . . ? O00Y Ti05 O00M 93.34(12) . . ? O00Y Ti05 O00O 97.62(12) . . ? O00Y Ti05 O012 164.84(14) . . ? O00Y Ti05 O017 87.04(16) . . ? O012 Ti05 Ti03 89.33(10) . . ? O012 Ti05 Ti08 71.54(11) . . ? O012 Ti05 O00D 84.06(12) . . ? O017 Ti05 Ti03 143.67(12) . . ? O017 Ti05 Ti08 133.73(13) . . ? O017 Ti05 O00D 161.81(15) . . ? O017 Ti05 O00M 104.67(14) . . ? O017 Ti05 O00O 103.76(14) . . ? O017 Ti05 O012 77.82(16) . . ? Ti07 Ti06 Ti01 70.58(2) . . ? O00H Ti06 Ti01 110.25(8) . . ? O00H Ti06 Ti07 41.82(7) . . ? O00H Ti06 O00J 150.78(10) . . ? O00H Ti06 O00R 76.73(10) . . ? O00H Ti06 O013 86.42(13) . . ? O00J Ti06 Ti01 40.57(7) . . ? O00J Ti06 Ti07 109.79(7) . . ? O00J Ti06 O00R 74.05(10) . . ? O00J Ti06 O013 90.36(13) . . ? O00R Ti06 Ti01 33.55(7) . . ? O00R Ti06 Ti07 37.91(7) . . ? O00R Ti06 O013 84.76(13) . . ? O00W Ti06 Ti01 103.30(9) . . ? O00W Ti06 Ti07 118.56(9) . . ? O00W Ti06 O00H 96.75(12) . . ? O00W Ti06 O00J 93.38(12) . . ? O00W Ti06 O00R 109.33(11) . . ? O00W Ti06 O010 89.06(15) . . ? O00W Ti06 O013 165.90(14) . . ? O010 Ti06 Ti01 139.32(11) . . ? O010 Ti06 Ti07 136.10(11) . . ? O010 Ti06 O00H 106.44(13) . . ? O010 Ti06 O00J 101.05(13) . . ? O010 Ti06 O00R 161.04(14) . . ? O010 Ti06 O013 76.88(16) . . ? O013 Ti06 Ti01 88.34(10) . . ? O013 Ti06 Ti07 72.57(11) . . ? Ti06 Ti07 Ti04 71.13(2) . . ? O00H Ti07 Ti04 34.41(7) . . ? O00H Ti07 Ti06 37.92(7) . . ? O00H Ti07 O5 77.9(2) . . ? O00R Ti07 Ti04 110.36(8) . . ? O00R Ti07 Ti06 40.99(7) . . ? O00R Ti07 O00H 75.95(10) . . ? O00R Ti07 O00T 149.61(10) . . ? O00R Ti07 O5 81.7(2) . . ? O00T Ti07 Ti04 40.38(7) . . ? O00T Ti07 Ti06 108.68(7) . . ? O00T Ti07 O00H 74.47(10) . . ? O00T Ti07 O5 98.6(2) . . ? O1 Ti07 Ti04 113.4(2) . . ? O1 Ti07 Ti06 131.8(2) . . ? O1 Ti07 O00H 123.6(3) . . ? O1 Ti07 O00R 103.96(17) . . ? O1 Ti07 O00T 98.03(17) . . ? O1 Ti07 O3 115.1(4) . . ? O3 Ti07 Ti04 115.2(2) . . ? O3 Ti07 Ti06 103.2(2) . . ? O3 Ti07 O00H 121.0(3) . . ? O3 Ti07 O00R 96.69(16) . . ? O3 Ti07 O00T 92.59(16) . . ? O3 Ti07 O1A 84.2(5) . . ? O3 Ti07 O5 160.3(3) . . ? O1A Ti07 Ti04 130.6(3) . . ? O1A Ti07 Ti06 151.9(3) . . ? O1A Ti07 O00H 153.5(4) . . ? O1A Ti07 O00R 111.8(3) . . ? O1A Ti07 O00T 97.9(3) . . ? O1A Ti07 O5 78.3(5) . . ? O5 Ti07 Ti04 83.4(2) . . ? O5 Ti07 Ti06 88.6(2) . . ? Ti05 Ti08 Ti02 70.59(2) . . ? O00D Ti08 Ti02 110.23(7) . . ? O00D Ti08 Ti05 41.55(7) . . ? O00D Ti08 O00N 148.80(10) . . ? O00D Ti08 O00O 76.33(10) . . ? O00D Ti08 O4 83.41(18) . . ? O00N Ti08 Ti02 40.32(7) . . ? O00N Ti08 Ti05 107.26(7) . . ? O00N Ti08 O00O 73.78(10) . . ? O00N Ti08 O4 99.02(18) . . ? O00O Ti08 Ti02 33.91(7) . . ? O00O Ti08 Ti05 38.16(7) . . ? O00O Ti08 O4 78.34(18) . . ? O6 Ti08 Ti02 113.6(3) . . ? O6 Ti08 Ti05 133.8(3) . . ? O6 Ti08 O00D 105.1(2) . . ? O6 Ti08 O00N 98.9(2) . . ? O6 Ti08 O00O 124.0(4) . . ? O6 Ti08 O2 115.7(5) . . ? O2 Ti08 Ti02 115.1(2) . . ? O2 Ti08 Ti05 100.7(2) . . ? O2 Ti08 O00D 94.85(17) . . ? O2 Ti08 O00N 92.38(16) . . ? O2 Ti08 O00O 120.0(3) . . ? O2 Ti08 O6A 85.3(6) . . ? O2 Ti08 O4 160.7(3) . . ? O6A Ti08 Ti02 130.2(3) . . ? O6A Ti08 Ti05 153.5(3) . . ? O6A Ti08 O00D 112.7(3) . . ? O6A Ti08 O00N 98.1(2) . . ? O6A Ti08 O00O 153.2(5) . . ? O6A Ti08 O4 77.8(6) . . ? O4 Ti08 Ti02 83.24(16) . . ? O4 Ti08 Ti05 90.69(17) . . ? C00Z O009 Ti02 115.5(3) . 2_655 ? C011 O00A Ti03 116.3(2) . . ? C011 O00B Ti04 115.1(2) . . ? C015 O00C Ti01 114.6(3) . . ? Ti03 O00D Ti05 108.27(11) . . ? Ti03 O00D Ti08 147.82(14) . . ? Ti08 O00D Ti05 100.49(11) . . ? C019 O00E Ti02 114.4(3) . . ? C016 O00F Ti03 115.7(2) . . ? C016 O00G Ti04 115.4(2) . . ? Ti04 O00H Ti06 147.77(14) . . ? Ti04 O00H Ti07 105.54(11) . . ? Ti06 O00H Ti07 100.26(11) . . ? C014 O00I Ti01 114.8(3) . 2_655 ? Ti06 O00J Ti01 101.01(10) . . ? C026 O00J Ti01 130.3(2) . . ? C026 O00J Ti06 128.7(2) . . ? C01L O00K Ti03 135.1(2) . . ? C01C O00L Ti02 131.4(2) . . ? Ti05 O00M Ti03 100.71(11) . . ? C01W O00M Ti03 132.1(2) . . ? C01W O00M Ti05 127.1(2) . . ? Ti08 O00N Ti02 101.19(12) . . ? C02R O00N Ti02 133.6(2) . . ? C02R O00N Ti08 125.0(2) . . ? Ti02 O00O Ti05 146.15(15) . . ? Ti02 O00O Ti08 106.31(12) . . ? Ti05 O00O Ti08 99.88(11) . . ? C01E O00P Ti01 136.4(2) . . ? C01B O00Q Ti03 134.8(2) . . ? Ti01 O00R Ti06 107.80(11) . . ? Ti01 O00R Ti07 146.63(14) . . ? Ti07 O00R Ti06 101.10(11) . . ? C01U O00S Ti04 135.0(3) . . ? Ti07 O00T Ti04 100.66(10) . . ? C01I O00T Ti04 133.7(2) . . ? C01I O00T Ti07 125.3(2) . . ? C01X O00U Ti04 129.6(2) . . ? C01R O00V Ti01 136.0(2) . . ? C01M O00W Ti06 136.0(3) . . ? C02Y O00X Ti02 136.8(3) . . ? C02P O00Y Ti05 137.8(3) . . ? O009 C00Z O009 128.5(5) 2_655 . ? O009 C00Z C019 115.8(3) . . ? O009 C00Z C019 115.8(3) 2_655 . ? C057 O010 Ti06 125.1(4) . . ? O00A C011 C016 114.8(3) . . ? O00B C011 O00A 128.9(3) . . ? O00B C011 C016 116.3(3) . . ? C056 O012 Ti05 114.4(4) . . ? C059 O013 Ti06 113.1(4) . . ? O00I C014 O00I 127.1(5) . 2_655 ? O00I C014 C015 116.5(2) 2_655 . ? O00I C014 C015 116.5(2) . . ? O00C C015 O00C 126.4(5) . 2_655 ? O00C C015 C014 116.8(2) 2_655 . ? O00C C015 C014 116.8(2) . . ? O00F C016 O00G 127.8(3) . . ? O00F C016 C011 116.2(3) . . ? O00G C016 C011 116.1(3) . . ? C05B O017 Ti05 122.6(4) . . ? H01A C018 H01B 107.6 . . ? C01A C018 H01A 108.7 . . ? C01A C018 H01B 108.7 . . ? C01A C018 C01G 114.4(3) . . ? C01G C018 H01A 108.7 . . ? C01G C018 H01B 108.7 . . ? O00E C019 O00E 126.0(5) 2_655 . ? O00E C019 C00Z 117.0(2) 2_655 . ? O00E C019 C00Z 117.0(2) . . ? C01I C01A C018 122.3(3) . . ? C01J C01A C018 117.8(4) . . ? C01J C01A C01I 119.8(4) . . ? O00Q C01B C01D 118.7(4) . . ? O00Q C01B C03C 118.3(4) . . ? C01D C01B C03C 122.9(4) . . ? O00L C01C C01N 117.4(3) . . ? O00L C01C C028 120.6(4) . . ? C028 C01C C01N 121.9(3) . . ? C01B C01D C01V 121.9(4) . . ? C01B C01D C029 116.3(4) . . ? C029 C01D C01V 121.1(4) . . ? O00P C01E C01Q 120.6(3) . . ? O00P C01E C02B 118.8(3) . . ? C02B C01E C01Q 120.5(3) . . ? C01H C01F C027 121.5(4) . . ? C01L C01F C01H 119.0(4) . . ? C01L C01F C027 119.2(3) . . ? C02E C01G C018 121.6(4) . . ? C02E C01G C02V 118.2(4) . . ? C02V C01G C018 120.2(4) . . ? C01F C01H H01H 118.8 . . ? C01F C01H C035 122.5(4) . . ? C035 C01H H01H 118.8 . . ? O00T C01I C01A 118.3(3) . . ? C022 C01I O00T 120.6(3) . . ? C022 C01I C01A 121.1(3) . . ? C01A C01J H01J 119.7 . . ? C01A C01J C03E 120.7(4) . . ? C03E C01J H01J 119.7 . . ? C02V O1 Ti07 139.9(6) . . ? O00K C01L C01F 119.5(3) . . ? O00K C01L C02G 119.9(3) . . ? C01F C01L C02G 120.5(3) . . ? O00W C01M C01Y 119.7(4) . . ? O00W C01M C02S 118.8(4) . . ? C01Y C01M C02S 121.4(4) . . ? C01C C01N C02L 119.7(3) . . ? C03Y C01N C01C 117.4(4) . . ? C03Y C01N C02L 122.7(4) . . ? C01W C01O C02C 122.0(4) . . ? C01W C01O C02H 119.0(4) . . ? C02H C01O C02C 118.9(4) . . ? C02R C01P C021 122.1(4) . . ? C02R C01P C03F 117.7(4) . . ? C03F C01P C021 120.1(4) . . ? C01E C01Q C023 121.1(4) . . ? C04B C01Q C01E 118.1(4) . . ? C04B C01Q C023 119.7(4) . . ? O00V C01R C02O 119.0(4) . . ? O00V C01R C02U 119.0(4) . . ? C02U C01R C02O 121.9(4) . . ? C01U C01S C020 117.5(4) . . ? C01U C01S C02Z 121.5(4) . . ? C020 C01S C02Z 120.1(4) . . ? C01X C01T C02Z 121.3(4) . . ? C01X C01T C039 118.1(4) . . ? C039 C01T C02Z 120.3(4) . . ? O00S C01U C01S 119.7(4) . . ? O00S C01U C036 117.2(4) . . ? C01S C01U C036 123.1(4) . . ? C01D C01V H01C 107.2 . . ? C01D C01V H01D 107.2 . . ? C01D C01V C02G 120.6(4) . . ? H01C C01V H01D 106.8 . . ? C02G C01V H01C 107.2 . . ? C02G C01V H01D 107.2 . . ? O00M C01W C02A 120.6(4) . . ? C01O C01W O00M 118.7(4) . . ? C01O C01W C02A 120.6(4) . . ? O00U C01X C01T 121.3(3) . . ? O00U C01X C037 117.8(3) . . ? C01T C01X C037 120.9(3) . . ? C01M C01Y C02I 120.2(3) . . ? C03L C01Y C01M 119.2(4) . . ? C03L C01Y C02I 120.6(4) . . ? C026 C01Z C02I 122.1(4) . . ? C03W C01Z C026 118.3(5) . . ? C03W C01Z C02I 119.6(4) . . ? C01S C020 H020 118.7 . . ? C03P C020 C01S 122.6(4) . . ? C03P C020 H020 118.7 . . ? C01P C021 H02A 108.6 . . ? C01P C021 H02B 108.6 . . ? C01P C021 C024 114.8(3) . . ? H02A C021 H02B 107.5 . . ? C024 C021 H02A 108.6 . . ? C024 C021 H02B 108.6 . . ? C01I C022 C02T 124.7(4) . . ? C01I C022 C032 117.4(4) . . ? C032 C022 C02T 117.9(4) . . ? C01Q C023 H02C 106.7 . . ? C01Q C023 H02D 106.7 . . ? H02C C023 H02D 106.6 . . ? C02O C023 C01Q 122.4(4) . . ? C02O C023 H02C 106.7 . . ? C02O C023 H02D 106.7 . . ? C02D C024 C021 121.7(4) . . ? C02D C024 C03D 118.2(4) . . ? C03D C024 C021 120.0(4) . . ? C02R C025 C03M 122.7(4) . . ? C03X C025 C02R 117.4(4) . . ? C03X C025 C03M 119.9(4) . . ? O00J C026 C01Z 119.1(4) . . ? O00J C026 C02F 118.9(4) . . ? C01Z C026 C02F 122.0(4) . . ? C01F C027 H02E 107.6 . . ? C01F C027 H02F 107.6 . . ? H02E C027 H02F 107.0 . . ? C03A C027 C01F 118.9(3) . . ? C03A C027 H02E 107.6 . . ? C03A C027 H02F 107.6 . . ? C01C C028 C02J 122.5(4) . . ? C01C C028 C03Z 115.6(4) . . ? C03Z C028 C02J 121.5(4) . . ? C01D C029 H029 118.1 . . ? C03K C029 C01D 123.7(4) . . ? C03K C029 H029 118.1 . . ? C01W C02A C043 122.9(4) . . ? C02N C02A C01W 118.3(4) . . ? C02N C02A C043 118.6(4) . . ? C01E C02B C031 120.1(3) . . ? C01E C02B C03V 119.0(4) . . ? C03V C02B C031 120.7(4) . . ? C01O C02C H02G 108.5 . . ? C01O C02C H02H 108.5 . . ? C01O C02C C02Q 115.0(3) . . ? H02G C02C H02H 107.5 . . ? C02Q C02C H02G 108.5 . . ? C02Q C02C H02H 108.5 . . ? C024 C02D C03A 121.6(4) . . ? C024 C02D O6 115.9(4) . . ? C03A C02D O6 120.0(4) . . ? O6A C02D C024 120.5(5) . . ? O6A C02D C03A 113.1(5) . . ? C01G C02E H02I 118.5 . . ? C01G C02E C02K 123.0(4) . . ? C02K C02E H02I 118.5 . . ? C026 C02F C03S 123.2(4) . . ? C03T C02F C026 117.0(4) . . ? C03T C02F C03S 119.8(4) . . ? C01L C02G C01V 121.7(3) . . ? C02M C02G C01L 117.8(4) . . ? C02M C02G C01V 119.6(4) . . ? C01O C02H H02J 119.2 . . ? C042 C02H C01O 121.5(5) . . ? C042 C02H H02J 119.2 . . ? C01Y C02I H02K 108.7 . . ? C01Y C02I H02L 108.7 . . ? C01Z C02I C01Y 114.4(3) . . ? C01Z C02I H02K 108.7 . . ? C01Z C02I H02L 108.7 . . ? H02K C02I H02L 107.6 . . ? C028 C02J H02M 107.2 . . ? C028 C02J H02N 107.2 . . ? C028 C02J C030 120.4(4) . . ? H02M C02J H02N 106.9 . . ? C030 C02J H02M 107.2 . . ? C030 C02J H02N 107.2 . . ? C02E C02K C04P 122.3(4) . . ? C02X C02K C02E 116.2(4) . . ? C02X C02K C04P 121.5(4) . . ? C01N C02L H02O 107.7 . . ? C01N C02L H02P 107.7 . . ? C01N C02L C033 118.5(4) . . ? H02O C02L H02P 107.1 . . ? C033 C02L H02O 107.7 . . ? C033 C02L H02P 107.7 . . ? C02G C02M H02Q 118.5 . . ? C035 C02M C02G 123.0(4) . . ? C035 C02M H02Q 118.5 . . ? C02A C02N H02R 118.5 . . ? C02A C02N C042 123.0(5) . . ? C042 C02N H02R 118.5 . . ? C01R C02O C023 122.2(4) . . ? C01R C02O C04H 117.7(4) . . ? C04H C02O C023 119.3(4) . . ? O00Y C02P C02Q 119.9(4) . . ? O00Y C02P C033 119.7(4) . . ? C02Q C02P C033 120.4(4) . . ? C02P C02Q C02C 120.0(3) . . ? C02P C02Q C038 120.4(4) . . ? C038 C02Q C02C 119.6(4) . . ? O00N C02R C01P 118.9(4) . . ? O00N C02R C025 120.4(4) . . ? C01P C02R C025 120.7(4) . . ? C01M C02S C02W 121.8(4) . . ? C04A C02S C01M 116.7(4) . . ? C04A C02S C02W 121.5(4) . . ? C022 C02T H02S 108.7 . . ? C022 C02T H02T 108.7 . . ? H02S C02T H02T 107.6 . . ? C036 C02T C022 114.2(4) . . ? C036 C02T H02S 108.7 . . ? C036 C02T H02T 108.7 . . ? C01R C02U C03S 120.5(4) . . ? C048 C02U C01R 118.8(4) . . ? C048 C02U C03S 120.4(4) . . ? C01G C02V O1 116.8(4) . . ? C03H C02V C01G 120.9(4) . . ? C03H C02V O1 120.5(4) . . ? O1A C02V C01G 120.0(5) . . ? O1A C02V C03H 112.4(5) . . ? C02S C02W H02U 108.3 . . ? C02S C02W H02V 108.3 . . ? C02S C02W C037 115.9(4) . . ? H02U C02W H02V 107.4 . . ? C037 C02W H02U 108.3 . . ? C037 C02W H02V 108.3 . . ? C02K C02X H02X 118.0 . . ? C02K C02X C03H 123.9(4) . . ? C03H C02X H02X 118.0 . . ? O00X C02Y C030 118.4(4) . . ? O00X C02Y C03I 119.2(4) . . ? C03I C02Y C030 122.2(4) . . ? C01S C02Z C01T 121.7(4) . . ? C01S C02Z H02W 106.9 . . ? C01S C02Z H02Y 106.9 . . ? C01T C02Z H02W 106.9 . . ? C01T C02Z H02Y 106.9 . . ? H02W C02Z H02Y 106.7 . . ? C02Y C030 C02J 121.7(4) . . ? C041 C030 C02J 119.8(4) . . ? C041 C030 C02Y 117.6(4) . . ? C02B C031 H03A 107.9 . . ? C02B C031 H03B 107.9 . . ? H03A C031 H03B 107.2 . . ? C03H C031 C02B 117.7(3) . . ? C03H C031 H03A 107.9 . . ? C03H C031 H03B 107.9 . . ? C022 C032 H032 118.3 . . ? C03E C032 C022 123.4(4) . . ? C03E C032 H032 118.3 . . ? C02P C033 C02L 120.7(4) . . ? C045 C033 C02L 122.4(4) . . ? C045 C033 C02P 116.8(4) . . ? C036 C034 H034 118.5 . . ? C036 C034 C03P 123.1(4) . . ? C03P C034 H034 118.5 . . ? C01H C035 C9 121.1(4) . . ? C02M C035 C01H 117.0(4) . . ? C02M C035 C9 121.8(4) . . ? C01U C036 C02T 120.1(4) . . ? C034 C036 C01U 116.3(4) . . ? C034 C036 C02T 123.5(4) . . ? C01X C037 C02W 119.1(4) . . ? C03Q C037 C01X 118.6(4) . . ? C03Q C037 C02W 122.2(4) . . ? C02Q C038 H038 119.3 . . ? C040 C038 C02Q 121.4(5) . . ? C040 C038 H038 119.3 . . ? C01T C039 H039 119.0 . . ? C01T C039 C03N 122.1(4) . . ? C03N C039 H039 119.0 . . ? C02D C03A C027 119.2(4) . . ? C03U C03A C027 121.9(4) . . ? C03U C03A C02D 118.4(4) . . ? C02D O6 Ti08 138.8(7) . . ? C01B C03C C03J 117.0(4) . . ? C01B C03C C043 120.8(4) . . ? C03J C03C C043 122.0(4) . . ? C024 C03D H03D 119.0 . . ? C04J C03D C024 122.0(4) . . ? C04J C03D H03D 119.0 . . ? C01J C03E C04D 121.6(4) . . ? C032 C03E C01J 117.6(4) . . ? C032 C03E C04D 120.8(4) . . ? C01P C03F H03F 118.2 . . ? C049 C03F C01P 123.7(5) . . ? C049 C03F H03F 118.2 . . ? C02V C03H C031 119.6(4) . . ? C02X C03H C02V 117.5(4) . . ? C02X C03H C031 122.9(4) . . ? C02Y C03I C03M 118.9(4) . . ? C02Y C03I C044 118.4(4) . . ? C044 C03I C03M 122.6(4) . . ? C03C C03J H03J 119.0 . . ? C03K C03J C03C 121.9(5) . . ? C03K C03J H03J 119.0 . . ? C029 C03K C03J 118.1(4) . . ? C029 C03K C35 120.9(5) . . ? C03J C03K C35 121.0(5) . . ? C01Y C03L H03L 119.2 . . ? C01Y C03L C04G 121.5(5) . . ? C04G C03L H03L 119.2 . . ? C025 C03M C03I 111.5(4) . . ? C025 C03M H03C 109.3 . . ? C025 C03M H03E 109.3 . . ? C03I C03M H03C 109.3 . . ? C03I C03M H03E 109.3 . . ? H03C C03M H03E 108.0 . . ? C039 C03N C03R 120.1(4) . . ? C03Q C03N C039 117.2(4) . . ? C03Q C03N C03R 122.6(4) . . ? C020 C03P C034 117.4(4) . . ? C020 C03P C26 122.6(5) . . ? C034 C03P C26 120.0(4) . . ? C037 C03Q H03Q 118.6 . . ? C03N C03Q C037 122.8(4) . . ? C03N C03Q H03Q 118.6 . . ? C03N C03R C04I 112.5(4) . . ? C03N C03R C04M 108.4(4) . . ? C03N C03R C04R 108.6(4) . . ? C04I C03R C04M 107.7(5) . . ? C04I C03R C04R 109.8(5) . . ? C04M C03R C04R 109.8(4) . . ? C02F C03S C02U 113.5(4) . . ? C02F C03S H03G 108.9 . . ? C02F C03S H03H 108.9 . . ? C02U C03S H03G 108.9 . . ? C02U C03S H03H 108.9 . . ? H03G C03S H03H 107.7 . . ? C02F C03T H03T 118.7 . . ? C04C C03T C02F 122.7(5) . . ? C04C C03T H03T 118.7 . . ? C03A C03U H03U 118.9 . . ? C03A C03U C04J 122.1(4) . . ? C04J C03U H03U 118.9 . . ? C02B C03V H03V 119.3 . . ? C04O C03V C02B 121.4(4) . . ? C04O C03V H03V 119.3 . . ? C01Z C03W H03W 118.9 . . ? C04C C03W C01Z 122.3(5) . . ? C04C C03W H03W 118.9 . . ? C025 C03X H03X 118.3 . . ? C025 C03X C049 123.4(5) . . ? C049 C03X H03X 118.3 . . ? C01N C03Y H03Y 118.5 . . ? C047 C03Y C01N 122.9(5) . . ? C047 C03Y H03Y 118.5 . . ? C028 C03Z H03Z 117.3 . . ? C047 C03Z C028 125.4(5) . . ? C047 C03Z H03Z 117.3 . . ? C038 C040 C045 117.4(4) . . ? C038 C040 C2 121.3(5) . . ? C045 C040 C2 121.3(5) . . ? C030 C041 H041 119.2 . . ? C030 C041 C04S 121.7(5) . . ? C04S C041 H041 119.2 . . ? C02H C042 C04U 121.6(5) . . ? C02N C042 C02H 117.5(4) . . ? C02N C042 C04U 120.8(5) . . ? C02A C043 H04A 109.1 . . ? C02A C043 H04B 109.1 . . ? C03C C043 C02A 112.3(4) . . ? C03C C043 H04A 109.1 . . ? C03C C043 H04B 109.1 . . ? H04A C043 H04B 107.9 . . ? C03I C044 H044 118.7 . . ? C04S C044 C03I 122.6(5) . . ? C04S C044 H044 118.7 . . ? C033 C045 H045 118.2 . . ? C040 C045 C033 123.6(4) . . ? C040 C045 H045 118.2 . . ? C03Y C047 C6 123.5(5) . . ? C03Z C047 C03Y 116.6(4) . . ? C03Z C047 C6 119.3(5) . . ? C02U C048 H048 119.3 . . ? C04K C048 C02U 121.3(5) . . ? C04K C048 H048 119.3 . . ? C03F C049 C03X 117.1(5) . . ? C03F C049 C04T 123.7(5) . . ? C03X C049 C04T 119.2(5) . . ? C02S C04A H04C 118.3 . . ? C04G C04A C02S 123.3(5) . . ? C04G C04A H04C 118.3 . . ? C01Q C04B H04D 119.0 . . ? C01Q C04B C04O 121.9(5) . . ? C04O C04B H04D 119.0 . . ? C03T C04C C050 119.7(6) . . ? C03W C04C C03T 117.7(4) . . ? C03W C04C C050 122.5(5) . . ? C03E C04D C04E 108.0(4) . . ? C04F C04D C03E 112.9(4) . . ? C04F C04D C04E 108.6(5) . . ? C04F C04D C04Y 108.9(5) . . ? C04Y C04D C03E 108.4(4) . . ? C04Y C04D C04E 109.9(5) . . ? C04D C04E H04E 109.5 . . ? C04D C04E H04F 109.5 . . ? C04D C04E H04G 109.5 . . ? H04E C04E H04F 109.5 . . ? H04E C04E H04G 109.5 . . ? H04F C04E H04G 109.5 . . ? C04D C04F H04H 109.5 . . ? C04D C04F H04I 109.5 . . ? C04D C04F H04J 109.5 . . ? H04H C04F H04I 109.5 . . ? H04H C04F H04J 109.5 . . ? H04I C04F H04J 109.5 . . ? C03L C04G C05D 121.0(5) . . ? C04A C04G C03L 117.8(4) . . ? C04A C04G C05D 121.3(5) . . ? C02O C04H H04K 119.6 . . ? C02O C04H C04K 120.8(5) . . ? C04K C04H H04K 119.6 . . ? C03R C04I H04L 109.5 . . ? C03R C04I H04M 109.5 . . ? C03R C04I H04N 109.5 . . ? H04L C04I H04M 109.5 . . ? H04L C04I H04N 109.5 . . ? H04M C04I H04N 109.5 . . ? C03D C04J C03U 117.6(4) . . ? C03D C04J C055 119.3(4) . . ? C03U C04J C055 123.1(4) . . ? C048 C04K C04H 119.3(5) . . ? C048 C04K C37 122.1(6) . . ? C04H C04K C37 118.2(6) . . ? C42 C26 C03P 109.4(5) . . ? C42 C26 C40 108.0(7) . . ? C41 C26 C03P 109.3(6) . . ? C41 C26 C42 111.1(6) . . ? C41 C26 C40 108.1(6) . . ? C40 C26 C03P 110.9(5) . . ? C03R C04M H04O 109.5 . . ? C03R C04M H04P 109.5 . . ? C03R C04M H04Q 109.5 . . ? H04O C04M H04P 109.5 . . ? H04O C04M H04Q 109.5 . . ? H04P C04M H04Q 109.5 . . ? C03V C04O C04B 118.9(4) . . ? C03V C04O C20 118.7(5) . . ? C04B C04O C20 122.4(5) . . ? C02K C04P C31 105.9(6) . . ? C32 C04P C02K 112.3(6) . . ? C32 C04P C30 113.5(6) . . ? C32 C04P C31 102.6(7) . . ? C30 C04P C02K 113.5(5) . . ? C30 C04P C31 108.1(7) . . ? C03R C04R H04R 109.5 . . ? C03R C04R H04S 109.5 . . ? C03R C04R H04T 109.5 . . ? H04R C04R H04S 109.5 . . ? H04R C04R H04T 109.5 . . ? H04S C04R H04T 109.5 . . ? C041 C04S C058 121.1(5) . . ? C044 C04S C041 117.4(5) . . ? C044 C04S C058 121.3(5) . . ? C049 C04T C04V 112.0(5) . . ? C05U C04T C049 110.4(6) . . ? C05U C04T C04V 109.4(6) . . ? C05U C04T C062 109.6(8) . . ? C062 C04T C049 107.2(5) . . ? C062 C04T C04V 108.1(7) . . ? C17 C04U C042 112.9(6) . . ? C17 C04U C18 112.0(6) . . ? C17 C04U C16 100.8(8) . . ? C18 C04U C042 109.4(6) . . ? C18 C04U C16 112.8(8) . . ? C16 C04U C042 108.7(6) . . ? C04T C04V H04U 109.5 . . ? C04T C04V H04V 109.5 . . ? C04T C04V H04W 109.5 . . ? H04U C04V H04V 109.5 . . ? H04U C04V H04W 109.5 . . ? H04V C04V H04W 109.5 . . ? C03K C35 C15 109.3(6) . . ? C03K C35 C15A 104.6(7) . . ? C14 C35 C03K 107.9(6) . . ? C14 C35 C15 97.1(8) . . ? C13 C35 C03K 113.3(9) . . ? C13 C35 C15 113.5(10) . . ? C13 C35 C14 114.4(10) . . ? C5 C35 C03K 114.3(10) . . ? C5 C35 C15A 88.1(8) . . ? C27 C35 C03K 111.0(11) . . ? C27 C35 C5 131.8(15) . . ? C27 C35 C15A 95.7(13) . . ? C28 C9 C035 112.8(5) . . ? C7 C9 C035 112.8(5) . . ? C7 C9 C28 106.4(7) . . ? C8 C9 C035 109.1(6) . . ? C8 C9 C28 108.1(8) . . ? C8 C9 C7 107.4(8) . . ? C04D C04Y H04X 109.5 . . ? C04D C04Y H04Y 109.5 . . ? C04D C04Y H 109.5 . . ? H04X C04Y H04Y 109.5 . . ? H04X C04Y H 109.5 . . ? H04Y C04Y H 109.5 . . ? H04Z C04Z HA 109.5 . . ? H04Z C04Z HB 109.5 . . ? HA C04Z HB 109.5 . . ? C050 C04Z H04Z 109.5 . . ? C050 C04Z HA 109.5 . . ? C050 C04Z HB 109.5 . . ? C04C C050 C04Z 110.8(6) . . ? C04C C050 C05X 106.1(6) . . ? C04Z C050 C05X 104.7(6) . . ? C25 C050 C04C 113.0(5) . . ? C25 C050 C04Z 110.0(7) . . ? C25 C050 C05X 111.9(9) . . ? C04P C32 H32A 109.5 . . ? C04P C32 H32B 109.5 . . ? C04P C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C4 C2 C040 111.4(6) . . ? C4 C2 C3 103.1(7) . . ? C4 C2 C1 119.0(8) . . ? C3 C2 C040 107.4(6) . . ? C1 C2 C040 111.8(6) . . ? C1 C2 C3 102.6(8) . . ? C04J C055 C12 108.5(7) . . ? C10 C055 C04J 113.3(5) . . ? C10 C055 C11 113.9(7) . . ? C10 C055 C12 101.8(7) . . ? C11 C055 C04J 113.1(5) . . ? C11 C055 C12 105.1(6) . . ? O012 C056 C05B 116.8(6) . . ? O046 C056 O012 119.7(8) . . ? O046 C056 C05B 123.5(8) . . ? O010 C057 H057 126.8 . . ? O010 C057 C059 106.4(5) . . ? C059 C057 H057 126.8 . . ? C065 C058 C04S 108.7(5) . . ? C068 C058 C04S 112.9(6) . . ? C068 C058 C065 113.5(10) . . ? C068 C058 C06E 110.2(8) . . ? C06E C058 C04S 104.8(9) . . ? C06E C058 C065 106.2(9) . . ? O013 C059 C057 117.0(5) . . ? O04N C059 O013 118.3(9) . . ? O04N C059 C057 124.7(7) . . ? C055 C10 H10A 109.5 . . ? C055 C10 H10B 109.5 . . ? C055 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O017 C05B C056 106.8(5) . . ? O017 C05B H05B 126.6 . . ? C056 C05B H05B 126.6 . . ? C055 C11 H11A 109.5 . . ? C055 C11 H11B 109.5 . . ? C055 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C04G C05D C23 105.5(7) . . ? C04G C05D C22A 105.9(7) . . ? C24 C05D C04G 112.9(6) . . ? C24 C05D C23 98.6(10) . . ? C22 C05D C04G 110.4(7) . . ? C22 C05D C24 119.6(10) . . ? C22 C05D C23 108.1(12) . . ? C24A C05D C04G 111.3(8) . . ? C24A C05D C22A 113.7(13) . . ? C24A C05D C23A 117.0(11) . . ? C23A C05D C04G 114.5(7) . . ? C23A C05D C22A 92.7(7) . . ? C26 C42 H42A 109.5 . . ? C26 C42 H42B 109.5 . . ? C26 C42 H42C 109.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C26 C41 H41A 109.5 . . ? C26 C41 H41B 109.5 . . ? C26 C41 H41C 109.5 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C04K C37 C38 111.0(8) . . ? C36 C37 C04K 119.3(8) . . ? C36 C37 C38 97.1(8) . . ? C39 C37 C04K 111.4(9) . . ? C39 C37 C36 109.0(10) . . ? C39 C37 C38 107.9(9) . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C6 C29 H29A 109.5 . . ? C6 C29 H29B 109.5 . . ? C6 C29 H29C 109.5 . . ? C047 C6 C34 110.0(7) . . ? C29 C6 C047 113.6(6) . . ? C29 C6 C33 125.3(7) . . ? C29 C6 C34 100.2(6) . . ? C33 C6 C047 111.8(5) . . ? C33 C6 C34 91.2(7) . . ? C04O C20 C44 105.6(7) . . ? C21 C20 C04O 114.9(6) . . ? C21 C20 C44 100.8(8) . . ? C19 C20 C04O 111.8(6) . . ? C19 C20 C21 118.7(8) . . ? C19 C20 C44 102.6(8) . . ? C04U C17 H17A 109.5 . . ? C04U C17 H17B 109.5 . . ? C04U C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C04U C18 H18A 109.5 . . ? C04U C18 H18B 109.5 . . ? C04U C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C6 C33 H33A 109.4 . . ? C6 C33 H33B 106.6 . . ? C6 C33 H33C 112.3 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C26 C40 H40A 108.8 . . ? C26 C40 H40B 109.7 . . ? C26 C40 H40C 110.0 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C04P C30 H30A 109.5 . . ? C04P C30 H30B 109.5 . . ? C04P C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C04T C05U H05A 109.5 . . ? C04T C05U H05C 109.5 . . ? C04T C05U H05D 109.5 . . ? H05A C05U H05C 109.5 . . ? H05A C05U H05D 109.5 . . ? H05C C05U H05D 109.5 . . ? C35 C15 H15A 109.5 . . ? C35 C15 H15B 109.5 . . ? C35 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C050 C05X H05E 109.5 . . ? C050 C05X H05F 109.5 . . ? C050 C05X H05G 109.5 . . ? H05E C05X H05F 109.5 . . ? H05E C05X H05G 109.5 . . ? H05F C05X H05G 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C04T C062 H06A 109.5 . . ? C04T C062 H06B 109.5 . . ? C04T C062 H06C 109.5 . . ? H06A C062 H06B 109.5 . . ? H06A C062 H06C 109.5 . . ? H06B C062 H06C 109.5 . . ? C058 C065 H06D 109.5 . . ? C058 C065 H06E 109.5 . . ? C058 C065 H06F 109.5 . . ? H06D C065 H06E 109.5 . . ? H06D C065 H06F 109.5 . . ? H06E C065 H06F 109.5 . . ? C05D C24 H24A 109.5 . . ? C05D C24 H24B 109.5 . . ? C05D C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C058 C068 H06G 109.5 . . ? C058 C068 H06H 109.5 . . ? C058 C068 H06I 109.5 . . ? H06G C068 H06H 109.5 . . ? H06G C068 H06I 109.5 . . ? H06H C068 H06I 109.5 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C35 C14 H14A 109.5 . . ? C35 C14 H14B 109.5 . . ? C35 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C058 C06E H06J 109.5 . . ? C058 C06E H06K 109.5 . . ? C058 C06E H06L 109.5 . . ? H06J C06E H06K 109.5 . . ? H06J C06E H06L 109.5 . . ? H06K C06E H06L 109.5 . . ? C9 C28 H28A 109.5 . . ? C9 C28 H28B 109.5 . . ? C9 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C04P C31 H31A 109.5 . . ? C04P C31 H31B 109.5 . . ? C04P C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C9 C7 H7A 109.5 . . ? C9 C7 H7B 109.5 . . ? C9 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C050 C25 H25A 109.5 . . ? C050 C25 H25B 109.5 . . ? C050 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C6 C34 H34A 108.7 . . ? C6 C34 H34B 110.3 . . ? C6 C34 H34C 109.6 . . ? H34A C34 H34B 109.4 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.4 . . ? C35 C13 H13A 109.5 . . ? C35 C13 H13B 109.5 . . ? C35 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C04U C16 H16A 109.5 . . ? C04U C16 H16B 109.5 . . ? C04U C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C05D C22 H22A 109.5 . . ? C05D C22 H22B 109.5 . . ? C05D C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C19 H19A 109.5 . . ? C20 C19 H19B 109.5 . . ? C20 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C055 C12 H12A 109.5 . . ? C055 C12 H12B 109.5 . . ? C055 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C9 C8 H8A 109.5 . . ? C9 C8 H8B 109.5 . . ? C9 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C20 C44 H44A 109.5 . . ? C20 C44 H44B 109.5 . . ? C20 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C05D C23 H23A 109.5 . . ? C05D C23 H23B 109.5 . . ? C05D C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C05D C22A H22D 109.5 . . ? C05D C22A H22E 109.5 . . ? C05D C22A H22F 109.5 . . ? H22D C22A H22E 109.5 . . ? H22D C22A H22F 109.5 . . ? H22E C22A H22F 109.5 . . ? C05D C24A H24D 109.5 . . ? C05D C24A H24E 109.5 . . ? C05D C24A H24F 109.5 . . ? H24D C24A H24E 109.5 . . ? H24D C24A H24F 109.5 . . ? H24E C24A H24F 109.5 . . ? C05D C23A H23D 109.5 . . ? C05D C23A H23E 109.5 . . ? C05D C23A H23F 109.5 . . ? H23D C23A H23E 109.5 . . ? H23D C23A H23F 109.5 . . ? H23E C23A H23F 109.5 . . ? C02D O6A Ti08 146.5(12) . . ? C02V O1A Ti07 144.4(10) . . ? C35 C5 H5A 109.5 . . ? C35 C5 H5B 109.5 . . ? C35 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C35 C15A H15D 109.5 . . ? C35 C15A H15E 109.5 . . ? C35 C15A H15F 109.5 . . ? H15D C15A H15E 109.5 . . ? H15D C15A H15F 109.5 . . ? H15E C15A H15F 109.5 . . ? C35 C27 H27A 138.1 . . ? C35 C27 H27B 90.8 . . ? C35 C27 H27C 96.8 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.4 . . ? C37 C36 H36A 109.9 . . ? C37 C36 H36B 111.7 . . ? C37 C36 H36C 106.7 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C37 C38 H38A 107.4 . . ? C37 C38 H38B 110.3 . . ? C37 C38 H38C 110.8 . . ? H38A C38 H38B 109.6 . . ? H38A C38 H38C 109.4 . . ? H38B C38 H38C 109.3 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? N44 C43 C45 173.1(19) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ti01 Ti06 O00W C01M 118.5(4) . . . . ? Ti01 Ti06 O010 C057 83.2(5) . . . . ? Ti01 O00C C015 O00C -175.65(17) . . . 2_655 ? Ti01 O00C C015 C014 4.34(17) . . . . ? Ti01 O00I C014 O00I 177.04(18) 2_655 . . 2_655 ? Ti01 O00I C014 C015 -2.96(18) 2_655 . . . ? Ti01 O00J C026 C01Z -101.1(4) . . . . ? Ti01 O00J C026 C02F 78.8(4) . . . . ? Ti01 O00P C01E C01Q 63.0(5) . . . . ? Ti01 O00P C01E C02B -119.0(4) . . . . ? Ti01 O00V C01R C02O 81.1(5) . . . . ? Ti01 O00V C01R C02U -98.1(4) . . . . ? Ti02 Ti08 O6 C02D 112.1(8) . . . . ? Ti02 Ti08 O6A C02D -41.0(19) . . . . ? Ti02 O009 C00Z O009 179.47(18) 2_655 . . 2_655 ? Ti02 O009 C00Z C019 -0.53(18) 2_655 . . . ? Ti02 O00E C019 O00E -177.33(17) . . . 2_655 ? Ti02 O00E C019 C00Z 2.66(17) . . . . ? Ti02 O00L C01C C01N -113.4(3) . . . . ? Ti02 O00L C01C C028 67.6(5) . . . . ? Ti02 O00N C02R C01P -107.9(4) . . . . ? Ti02 O00N C02R C025 71.3(5) . . . . ? Ti02 O00X C02Y C030 80.0(5) . . . . ? Ti02 O00X C02Y C03I -96.2(5) . . . . ? Ti03 Ti05 O00Y C02P 119.3(4) . . . . ? Ti03 Ti05 O017 C05B 84.3(5) . . . . ? Ti03 O00A C011 O00B 179.6(3) . . . . ? Ti03 O00A C011 C016 0.2(4) . . . . ? Ti03 O00F C016 O00G -176.5(3) . . . . ? Ti03 O00F C016 C011 4.3(4) . . . . ? Ti03 O00K C01L C01F -121.2(4) . . . . ? Ti03 O00K C01L C02G 61.8(5) . . . . ? Ti03 O00M C01W C01O -101.5(4) . . . . ? Ti03 O00M C01W C02A 78.3(5) . . . . ? Ti03 O00Q C01B C01D 78.5(5) . . . . ? Ti03 O00Q C01B C03C -98.5(4) . . . . ? Ti04 Ti07 O1 C02V 113.2(6) . . . . ? Ti04 Ti07 O1A C02V -44.3(15) . . . . ? Ti04 O00B C011 O00A -179.0(3) . . . . ? Ti04 O00B C011 C016 0.3(4) . . . . ? Ti04 O00G C016 O00F -176.8(3) . . . . ? Ti04 O00G C016 C011 2.4(4) . . . . ? Ti04 O00S C01U C01S 81.9(5) . . . . ? Ti04 O00S C01U C036 -98.0(5) . . . . ? Ti04 O00T C01I C01A -111.1(4) . . . . ? Ti04 O00T C01I C022 69.5(5) . . . . ? Ti04 O00U C01X C01T 69.5(5) . . . . ? Ti04 O00U C01X C037 -109.6(4) . . . . ? Ti05 Ti03 O00D Ti08 152.2(4) . . . . ? Ti05 Ti03 O00K C01L 96.5(3) . . . . ? Ti05 Ti03 O00Q C01B 118.4(3) . . . . ? Ti05 Ti08 O6 C02D -162.7(5) . . . . ? Ti05 Ti08 O6A C02D 95.0(10) . . . . ? Ti05 O00M C01W C01O 79.9(4) . . . . ? Ti05 O00M C01W C02A -100.3(4) . . . . ? Ti05 O00Y C02P C02Q -84.4(5) . . . . ? Ti05 O00Y C02P C033 97.9(5) . . . . ? Ti05 O012 C056 O046 -178.5(5) . . . . ? Ti05 O012 C056 C05B 1.8(7) . . . . ? Ti05 O017 C05B C056 -14.3(7) . . . . ? Ti06 Ti01 O00P C01E 88.8(4) . . . . ? Ti06 Ti01 O00R Ti07 148.7(3) . . . . ? Ti06 Ti01 O00V C01R 120.9(3) . . . . ? Ti06 Ti07 O1 C02V -161.7(4) . . . . ? Ti06 Ti07 O1A C02V 90.0(11) . . . . ? Ti06 O00J C026 C01Z 80.0(4) . . . . ? Ti06 O00J C026 C02F -100.1(4) . . . . ? Ti06 O00W C01M C01Y -85.5(5) . . . . ? Ti06 O00W C01M C02S 98.6(5) . . . . ? Ti06 O010 C057 C059 -13.9(8) . . . . ? Ti06 O013 C059 O04N -178.5(5) . . . . ? Ti06 O013 C059 C057 0.4(8) . . . . ? Ti07 Ti04 O00H Ti06 142.0(4) . . . . ? Ti07 Ti04 O00S C01U 122.6(3) . . . . ? Ti07 Ti04 O00U C01X 88.1(3) . . . . ? Ti07 Ti06 O00W C01M -166.6(4) . . . . ? Ti07 Ti06 O010 C057 -35.0(5) . . . . ? Ti07 O00T C01I C01A 77.1(4) . . . . ? Ti07 O00T C01I C022 -102.3(4) . . . . ? Ti07 O1 C02V C01G -86.1(7) . . . . ? Ti07 O1 C02V C03H 108.9(6) . . . . ? Ti08 Ti02 O00L C01C 94.4(3) . . . . ? Ti08 Ti02 O00O Ti05 139.2(3) . . . . ? Ti08 Ti02 O00X C02Y 118.5(3) . . . . ? Ti08 Ti05 O00Y C02P -166.2(4) . . . . ? Ti08 Ti05 O017 C05B -36.5(5) . . . . ? Ti08 O00N C02R C01P 78.0(4) . . . . ? Ti08 O00N C02R C025 -102.9(4) . . . . ? O009 Ti02 O00L C01C -112.3(3) 2_655 . . . ? O009 Ti02 O00O Ti05 162.6(2) 2_655 . . . ? O009 Ti02 O00O Ti08 23.3(4) 2_655 . . . ? O009 Ti02 O00X C02Y -0.7(4) 2_655 . . . ? O009 C00Z C019 O00E -1.49(17) . . . 2_655 ? O009 C00Z C019 O00E 178.50(17) 2_655 . . 2_655 ? O009 C00Z C019 O00E -1.49(17) 2_655 . . . ? O009 C00Z C019 O00E 178.52(17) . . . . ? O00A Ti03 O00D Ti05 34.5(3) . . . . ? O00A Ti03 O00D Ti08 -173.3(2) . . . . ? O00A Ti03 O00K C01L -108.3(3) . . . . ? O00A Ti03 O00Q C01B -0.9(3) . . . . ? O00A C011 C016 O00F -3.1(4) . . . . ? O00A C011 C016 O00G 177.6(3) . . . . ? O00B Ti04 O00H Ti06 166.7(2) . . . . ? O00B Ti04 O00H Ti07 24.7(4) . . . . ? O00B Ti04 O00S C01U 2.5(4) . . . . ? O00B Ti04 O00U C01X -118.1(3) . . . . ? O00B C011 C016 O00F 177.4(3) . . . . ? O00B C011 C016 O00G -1.9(4) . . . . ? O00C Ti01 O00P C01E 171.0(4) . . . . ? O00C Ti01 O00R Ti06 88.11(12) . . . . ? O00C Ti01 O00R Ti07 -123.2(3) . . . . ? O00C Ti01 O00V C01R -6.8(7) . . . . ? O00D Ti03 O00K C01L 88.9(3) . . . . ? O00D Ti03 O00Q C01B 158.4(3) . . . . ? O00D Ti05 O00Y C02P 152.7(4) . . . . ? O00D Ti05 O017 C05B 17.7(8) . . . . ? O00D Ti08 O6 C02D -127.3(7) . . . . ? O00D Ti08 O6A C02D 106.5(14) . . . . ? O00E Ti02 O00L C01C 170.8(3) . . . . ? O00E Ti02 O00O Ti05 -139.7(3) . . . . ? O00E Ti02 O00O Ti08 81.08(12) . . . . ? O00E Ti02 O00X C02Y -8.5(7) . . . . ? O00F Ti03 O00D Ti05 86.83(12) . . . . ? O00F Ti03 O00D Ti08 -120.9(3) . . . . ? O00F Ti03 O00K C01L 175.4(3) . . . . ? O00F Ti03 O00Q C01B -14.7(7) . . . . ? O00G Ti04 O00H Ti06 -136.7(3) . . . . ? O00G Ti04 O00H Ti07 81.27(12) . . . . ? O00G Ti04 O00S C01U -3.7(7) . . . . ? O00G Ti04 O00U C01X 165.1(3) . . . . ? O00H Ti04 O00S C01U 163.7(3) . . . . ? O00H Ti04 O00U C01X 75.0(3) . . . . ? O00H Ti06 O00W C01M -128.8(4) . . . . ? O00H Ti06 O010 C057 -70.5(5) . . . . ? O00H Ti07 O1 C02V 150.9(5) . . . . ? O00H Ti07 O1A C02V -0.1(18) . . . . ? O00I Ti01 O00P C01E -112.3(4) 2_655 . . . ? O00I Ti01 O00R Ti06 36.1(3) 2_655 . . . ? O00I Ti01 O00R Ti07 -175.21(19) 2_655 . . . ? O00I Ti01 O00V C01R -0.5(4) 2_655 . . . ? O00I C014 C015 O00C -0.96(17) 2_655 . . . ? O00I C014 C015 O00C -0.96(17) . . . 2_655 ? O00I C014 C015 O00C 179.04(17) 2_655 . . 2_655 ? O00I C014 C015 O00C 179.04(17) . . . . ? O00J Ti01 O00R Ti06 -2.86(11) . . . . ? O00J Ti01 O00R Ti07 145.9(3) . . . . ? O00J Ti01 O00V C01R 83.9(4) . . . . ? O00J Ti06 O00W C01M 78.7(4) . . . . ? O00J Ti06 O010 C057 99.4(5) . . . . ? O00J C026 C02F C03S 0.4(6) . . . . ? O00J C026 C02F C03T 179.9(4) . . . . ? O00K Ti03 O00D Ti05 172.31(12) . . . . ? O00K Ti03 O00D Ti08 -35.5(3) . . . . ? O00K Ti03 O00Q C01B -97.9(3) . . . . ? O00K C01L C02G C01V 11.5(6) . . . . ? O00K C01L C02G C02M -179.7(4) . . . . ? O00L Ti02 O00O Ti05 -53.6(3) . . . . ? O00L Ti02 O00O Ti08 167.15(12) . . . . ? O00L Ti02 O00X C02Y -95.7(4) . . . . ? O00L C01C C01N C02L -4.9(5) . . . . ? O00L C01C C01N C03Y 179.0(4) . . . . ? O00L C01C C028 C02J 8.7(6) . . . . ? O00L C01C C028 C03Z -178.6(4) . . . . ? O00M Ti03 O00D Ti05 -5.87(11) . . . . ? O00M Ti03 O00D Ti08 146.4(3) . . . . ? O00M Ti03 O00Q C01B 82.1(3) . . . . ? O00M Ti05 O00Y C02P 79.2(4) . . . . ? O00M Ti05 O017 C05B 99.3(5) . . . . ? O00M C01W C02A C02N 179.2(4) . . . . ? O00M C01W C02A C043 -5.5(6) . . . . ? O00N Ti02 O00O Ti05 131.8(3) . . . . ? O00N Ti02 O00O Ti08 -7.42(12) . . . . ? O00N Ti02 O00X C02Y 81.6(4) . . . . ? O00N Ti08 O6 C02D 72.8(8) . . . . ? O00N Ti08 O6A C02D -68.5(16) . . . . ? O00O Ti02 O00L C01C 81.0(3) . . . . ? O00O Ti02 O00X C02Y 159.4(3) . . . . ? O00O Ti05 O00Y C02P -128.8(4) . . . . ? O00O Ti05 O017 C05B -70.9(5) . . . . ? O00O Ti08 O6 C02D 149.2(7) . . . . ? O00O Ti08 O6A C02D 2(2) . . . . ? O00P Ti01 O00R Ti06 174.47(11) . . . . ? O00P Ti01 O00R Ti07 -36.8(3) . . . . ? O00P Ti01 O00V C01R -95.0(4) . . . . ? O00P C01E C01Q C023 12.3(6) . . . . ? O00P C01E C01Q C04B -179.6(4) . . . . ? O00P C01E C02B C031 -7.0(6) . . . . ? O00P C01E C02B C03V 177.5(4) . . . . ? O00Q Ti03 O00D Ti05 -91.57(13) . . . . ? O00Q Ti03 O00D Ti08 60.7(3) . . . . ? O00Q Ti03 O00K C01L -18.0(3) . . . . ? O00Q C01B C01D C01V -9.7(6) . . . . ? O00Q C01B C01D C029 179.5(4) . . . . ? O00Q C01B C03C C03J 179.3(4) . . . . ? O00Q C01B C03C C043 5.2(6) . . . . ? O00R Ti01 O00P C01E 83.2(4) . . . . ? O00R Ti01 O00V C01R 160.3(3) . . . . ? O00R Ti06 O00W C01M 153.0(4) . . . . ? O00R Ti06 O010 C057 26.5(7) . . . . ? O00R Ti07 O1 C02V -126.9(6) . . . . ? O00R Ti07 O1A C02V 102.3(11) . . . . ? O00S Ti04 O00H Ti06 46.2(3) . . . . ? O00S Ti04 O00H Ti07 -95.80(13) . . . . ? O00S Ti04 O00U C01X -28.4(3) . . . . ? O00S C01U C036 C02T 4.6(6) . . . . ? O00S C01U C036 C034 -179.1(4) . . . . ? O00T Ti04 O00H Ti06 135.7(3) . . . . ? O00T Ti04 O00H Ti07 -6.33(11) . . . . ? O00T Ti04 O00S C01U 84.9(4) . . . . ? O00T Ti07 O1 C02V 74.2(6) . . . . ? O00T Ti07 O1A C02V -71.0(12) . . . . ? O00T C01I C022 C02T 2.6(6) . . . . ? O00T C01I C022 C032 -179.8(4) . . . . ? O00U Ti04 O00H Ti06 -50.6(3) . . . . ? O00U Ti04 O00H Ti07 167.43(12) . . . . ? O00U Ti04 O00S C01U -91.7(4) . . . . ? O00U C01X C037 C02W -9.0(6) . . . . ? O00U C01X C037 C03Q 173.0(4) . . . . ? O00V Ti01 O00P C01E -22.4(4) . . . . ? O00V Ti01 O00R Ti06 -88.92(13) . . . . ? O00V Ti01 O00R Ti07 59.8(3) . . . . ? O00V C01R C02O C023 -12.9(6) . . . . ? O00V C01R C02O C04H 177.3(4) . . . . ? O00V C01R C02U C03S 8.0(6) . . . . ? O00V C01R C02U C048 -178.4(4) . . . . ? O00W Ti06 O010 C057 -167.3(5) . . . . ? O00W C01M C01Y C02I 3.3(6) . . . . ? O00W C01M C01Y C03L -177.7(4) . . . . ? O00W C01M C02S C02W -4.3(6) . . . . ? O00W C01M C02S C04A 177.7(4) . . . . ? O00X Ti02 O00L C01C -23.3(3) . . . . ? O00X Ti02 O00O Ti05 43.2(3) . . . . ? O00X Ti02 O00O Ti08 -96.02(14) . . . . ? O00X C02Y C030 C02J -10.6(7) . . . . ? O00X C02Y C030 C041 -179.8(4) . . . . ? O00X C02Y C03I C03M 4.0(6) . . . . ? O00X C02Y C03I C044 -179.7(4) . . . . ? O00Y Ti05 O017 C05B -168.0(5) . . . . ? O00Y C02P C02Q C02C 3.1(6) . . . . ? O00Y C02P C02Q C038 -176.2(4) . . . . ? O00Y C02P C033 C02L -2.0(6) . . . . ? O00Y C02P C033 C045 176.0(4) . . . . ? O010 Ti06 O00W C01M -22.3(4) . . . . ? O010 C057 C059 O013 7.3(9) . . . . ? O010 C057 C059 O04N -173.8(7) . . . . ? O012 Ti05 O00Y C02P -23.1(8) . . . . ? O012 Ti05 O017 C05B 12.6(5) . . . . ? O012 C056 C05B O017 6.9(8) . . . . ? O013 Ti06 O00W C01M -26.5(8) . . . . ? O013 Ti06 O010 C057 11.7(5) . . . . ? O017 Ti05 O00Y C02P -25.3(4) . . . . ? C018 C01A C01I O00T 1.1(5) . . . . ? C018 C01A C01I C022 -179.5(4) . . . . ? C018 C01A C01J C03E 179.4(4) . . . . ? C018 C01G C02E C02K -178.1(4) . . . . ? C018 C01G C02V O1 10.2(6) . . . . ? C018 C01G C02V C03H 175.1(4) . . . . ? C018 C01G C02V O1A -35.8(9) . . . . ? C01A C018 C01G C02E -97.7(4) . . . . ? C01A C018 C01G C02V 84.5(5) . . . . ? C01A C01I C022 C02T -176.8(4) . . . . ? C01A C01I C022 C032 0.8(6) . . . . ? C01A C01J C03E C032 -0.4(6) . . . . ? C01A C01J C03E C04D -179.9(4) . . . . ? C01B C01D C01V C02G 57.5(5) . . . . ? C01B C01D C029 C03K 2.9(7) . . . . ? C01B C03C C03J C03K -0.3(7) . . . . ? C01B C03C C043 C02A 90.0(5) . . . . ? C01C C01N C02L C033 145.7(4) . . . . ? C01C C01N C03Y C047 0.7(7) . . . . ? C01C C028 C02J C030 -98.4(5) . . . . ? C01C C028 C03Z C047 -1.9(7) . . . . ? C01D C01B C03C C03J 2.5(6) . . . . ? C01D C01B C03C C043 -171.7(4) . . . . ? C01D C01V C02G C01L -100.1(5) . . . . ? C01D C01V C02G C02M 91.3(5) . . . . ? C01D C029 C03K C03J -0.9(8) . . . . ? C01D C029 C03K C35 176.6(5) . . . . ? C01E C01Q C023 C02O -97.7(5) . . . . ? C01E C01Q C04B C04O -0.3(8) . . . . ? C01E C02B C031 C03H 142.8(4) . . . . ? C01E C02B C03V C04O 4.4(8) . . . . ? C01F C01H C035 C02M 1.7(7) . . . . ? C01F C01H C035 C9 177.7(5) . . . . ? C01F C01L C02G C01V -165.5(4) . . . . ? C01F C01L C02G C02M 3.3(6) . . . . ? C01F C027 C03A C02D -96.6(5) . . . . ? C01F C027 C03A C03U 90.8(5) . . . . ? C01G C018 C01A C01I -103.4(4) . . . . ? C01G C018 C01A C01J 79.0(5) . . . . ? C01G C02E C02K C02X 3.3(7) . . . . ? C01G C02E C02K C04P -176.3(5) . . . . ? C01G C02V C03H C02X 2.5(7) . . . . ? C01G C02V C03H C031 -174.7(4) . . . . ? C01G C02V O1A Ti07 76.3(14) . . . . ? C01H C01F C01L O00K 177.9(4) . . . . ? C01H C01F C01L C02G -5.1(6) . . . . ? C01H C01F C027 C03A -44.9(6) . . . . ? C01H C035 C9 C28 155.7(7) . . . . ? C01H C035 C9 C7 35.1(10) . . . . ? C01H C035 C9 C8 -84.2(9) . . . . ? C01I C01A C01J C03E 1.7(6) . . . . ? C01I C022 C02T C036 -94.3(5) . . . . ? C01I C022 C032 C03E 0.6(7) . . . . ? C01J C01A C01I O00T 178.7(3) . . . . ? C01J C01A C01I C022 -1.9(6) . . . . ? C01J C03E C04D C04E -124.1(5) . . . . ? C01J C03E C04D C04F -3.9(7) . . . . ? C01J C03E C04D C04Y 116.9(5) . . . . ? O1 C02V C03H C02X 166.9(5) . . . . ? O1 C02V C03H C031 -10.3(7) . . . . ? C01L C01F C01H C035 2.6(7) . . . . ? C01L C01F C027 C03A 141.7(4) . . . . ? C01L C02G C02M C035 1.2(7) . . . . ? C01M C01Y C02I C01Z 90.0(5) . . . . ? C01M C01Y C03L C04G 0.8(7) . . . . ? C01M C02S C02W C037 -96.5(5) . . . . ? C01M C02S C04A C04G -0.8(7) . . . . ? C01N C01C C028 C02J -170.1(4) . . . . ? C01N C01C C028 C03Z 2.6(6) . . . . ? C01N C02L C033 C02P -102.3(5) . . . . ? C01N C02L C033 C045 79.8(5) . . . . ? C01N C03Y C047 C03Z -0.1(8) . . . . ? C01N C03Y C047 C6 171.0(6) . . . . ? C01O C01W C02A C02N -1.0(6) . . . . ? C01O C01W C02A C043 174.3(4) . . . . ? C01O C02C C02Q C02P 88.9(5) . . . . ? C01O C02C C02Q C038 -91.9(5) . . . . ? C01O C02H C042 C02N -0.2(7) . . . . ? C01O C02H C042 C04U -178.1(5) . . . . ? C01P C021 C024 C02D 83.4(5) . . . . ? C01P C021 C024 C03D -100.4(5) . . . . ? C01P C03F C049 C03X 1.6(7) . . . . ? C01P C03F C049 C04T 179.5(5) . . . . ? C01Q C01E C02B C031 171.0(4) . . . . ? C01Q C01E C02B C03V -4.5(6) . . . . ? C01Q C023 C02O C01R 58.2(6) . . . . ? C01Q C023 C02O C04H -132.2(4) . . . . ? C01Q C04B C04O C03V 0.1(10) . . . . ? C01Q C04B C04O C20 -179.4(7) . . . . ? C01R C02O C04H C04K 1.6(7) . . . . ? C01R C02U C03S C02F 85.8(5) . . . . ? C01R C02U C048 C04K 0.5(8) . . . . ? C01S C01U C036 C02T -175.3(4) . . . . ? C01S C01U C036 C034 0.9(7) . . . . ? C01S C020 C03P C034 0.2(7) . . . . ? C01S C020 C03P C26 177.5(5) . . . . ? C01T C01X C037 C02W 171.9(4) . . . . ? C01T C01X C037 C03Q -6.1(7) . . . . ? C01T C039 C03N C03Q -2.7(7) . . . . ? C01T C039 C03N C03R -179.3(4) . . . . ? C01U C01S C020 C03P 0.7(7) . . . . ? C01U C01S C02Z C01T 53.7(6) . . . . ? C01V C01D C029 C03K -168.1(4) . . . . ? C01V C02G C02M C035 170.2(5) . . . . ? C01W C01O C02C C02Q -99.5(4) . . . . ? C01W C01O C02H C042 0.5(6) . . . . ? C01W C02A C02N C042 1.3(7) . . . . ? C01W C02A C043 C03C -90.4(5) . . . . ? C01X C01T C02Z C01S -99.0(5) . . . . ? C01X C01T C039 C03N -1.0(7) . . . . ? C01X C037 C03Q C03N 2.2(7) . . . . ? C01Y C01M C02S C02W 179.9(4) . . . . ? C01Y C01M C02S C04A 1.8(6) . . . . ? C01Y C03L C04G C04A 0.2(8) . . . . ? C01Y C03L C04G C05D -179.4(5) . . . . ? C01Z C026 C02F C03S -179.7(4) . . . . ? C01Z C026 C02F C03T -0.3(6) . . . . ? C01Z C03W C04C C03T -1.3(8) . . . . ? C01Z C03W C04C C050 179.8(5) . . . . ? C020 C01S C01U O00S 178.8(4) . . . . ? C020 C01S C01U C036 -1.2(7) . . . . ? C020 C01S C02Z C01T -136.9(4) . . . . ? C020 C03P C26 C42 -118.7(6) . . . . ? C020 C03P C26 C41 119.5(6) . . . . ? C020 C03P C26 C40 0.4(9) . . . . ? C021 C01P C02R O00N -1.5(6) . . . . ? C021 C01P C02R C025 179.4(4) . . . . ? C021 C01P C03F C049 -179.7(4) . . . . ? C021 C024 C02D C03A 174.1(4) . . . . ? C021 C024 C02D O6 12.2(7) . . . . ? C021 C024 C02D O6A -32.2(12) . . . . ? C021 C024 C03D C04J -176.3(5) . . . . ? C022 C02T C036 C01U 88.5(5) . . . . ? C022 C02T C036 C034 -87.5(5) . . . . ? C022 C032 C03E C01J -0.8(7) . . . . ? C022 C032 C03E C04D 178.7(4) . . . . ? C023 C01Q C04B C04O 168.1(6) . . . . ? C023 C02O C04H C04K -168.4(5) . . . . ? C024 C02D C03A C027 -170.8(4) . . . . ? C024 C02D C03A C03U 2.0(7) . . . . ? C024 C02D O6 Ti08 -86.3(9) . . . . ? C024 C02D O6A Ti08 70.9(19) . . . . ? C024 C03D C04J C03U 2.2(8) . . . . ? C024 C03D C04J C055 -176.9(6) . . . . ? C025 C03X C049 C03F -2.6(8) . . . . ? C025 C03X C049 C04T 179.4(5) . . . . ? C026 C01Z C02I C01Y -97.7(5) . . . . ? C026 C01Z C03W C04C 2.1(7) . . . . ? C026 C02F C03S C02U -94.6(5) . . . . ? C026 C02F C03T C04C 1.1(7) . . . . ? C027 C01F C01H C035 -170.9(4) . . . . ? C027 C01F C01L O00K -8.5(5) . . . . ? C027 C01F C01L C02G 168.5(4) . . . . ? C027 C03A C03U C04J 173.0(5) . . . . ? C028 C01C C01N C02L 174.0(4) . . . . ? C028 C01C C01N C03Y -2.1(6) . . . . ? C028 C02J C030 C02Y 56.8(6) . . . . ? C028 C02J C030 C041 -134.3(5) . . . . ? C028 C03Z C047 C03Y 0.7(8) . . . . ? C028 C03Z C047 C6 -170.7(6) . . . . ? C029 C01D C01V C02G -132.1(4) . . . . ? C029 C03K C35 C15 -179.6(7) . . . . ? C029 C03K C35 C14 75.8(9) . . . . ? C029 C03K C35 C13 -51.9(11) . . . . ? C029 C03K C35 C5 142.0(11) . . . . ? C029 C03K C35 C15A -123.4(9) . . . . ? C029 C03K C35 C27 -21.2(15) . . . . ? C02A C02N C042 C02H -0.7(7) . . . . ? C02A C02N C042 C04U 177.2(5) . . . . ? C02B C01E C01Q C023 -165.7(4) . . . . ? C02B C01E C01Q C04B 2.5(7) . . . . ? C02B C031 C03H C02V -95.0(5) . . . . ? C02B C031 C03H C02X 88.0(5) . . . . ? C02B C03V C04O C04B -2.2(10) . . . . ? C02B C03V C04O C20 177.3(6) . . . . ? C02C C01O C01W O00M 2.3(5) . . . . ? C02C C01O C01W C02A -177.5(4) . . . . ? C02C C01O C02H C042 178.2(4) . . . . ? C02C C02Q C038 C040 179.6(5) . . . . ? C02D C024 C03D C04J 0.1(7) . . . . ? C02D C03A C03U C04J 0.5(7) . . . . ? C02E C01G C02V O1 -167.8(5) . . . . ? C02E C01G C02V C03H -2.8(6) . . . . ? C02E C01G C02V O1A 146.2(8) . . . . ? C02E C02K C02X C03H -3.6(7) . . . . ? C02E C02K C04P C32 131.3(7) . . . . ? C02E C02K C04P C30 1.0(10) . . . . ? C02E C02K C04P C31 -117.5(6) . . . . ? C02F C03T C04C C03W -0.3(8) . . . . ? C02F C03T C04C C050 178.6(5) . . . . ? C02G C02M C035 C01H -3.6(8) . . . . ? C02G C02M C035 C9 -179.6(6) . . . . ? C02H C01O C01W O00M 179.9(3) . . . . ? C02H C01O C01W C02A 0.1(6) . . . . ? C02H C01O C02C C02Q 82.9(5) . . . . ? C02H C042 C04U C17 4.1(9) . . . . ? C02H C042 C04U C18 -121.3(7) . . . . ? C02H C042 C04U C16 115.1(8) . . . . ? C02I C01Y C03L C04G 179.7(5) . . . . ? C02I C01Z C026 O00J 1.0(6) . . . . ? C02I C01Z C026 C02F -178.9(4) . . . . ? C02I C01Z C03W C04C 179.8(4) . . . . ? C02J C028 C03Z C047 170.9(5) . . . . ? C02J C030 C041 C04S -168.9(6) . . . . ? C02K C02X C03H C02V 0.8(7) . . . . ? C02K C02X C03H C031 177.9(4) . . . . ? C02L C01N C03Y C047 -175.2(5) . . . . ? C02L C033 C045 C040 179.5(5) . . . . ? C02M C035 C9 C28 -28.5(10) . . . . ? C02M C035 C9 C7 -149.1(7) . . . . ? C02M C035 C9 C8 91.6(9) . . . . ? C02N C02A C043 C03C 84.9(5) . . . . ? C02N C042 C04U C17 -173.7(6) . . . . ? C02N C042 C04U C18 60.9(8) . . . . ? C02N C042 C04U C16 -62.7(9) . . . . ? C02O C01R C02U C03S -171.2(4) . . . . ? C02O C01R C02U C048 2.5(6) . . . . ? C02O C04H C04K C048 1.2(8) . . . . ? C02O C04H C04K C37 174.0(6) . . . . ? C02P C02Q C038 C040 -1.2(8) . . . . ? C02P C033 C045 C040 1.5(7) . . . . ? C02Q C02P C033 C02L -179.7(4) . . . . ? C02Q C02P C033 C045 -1.7(7) . . . . ? C02Q C038 C040 C045 0.9(8) . . . . ? C02Q C038 C040 C2 178.5(6) . . . . ? C02R C01P C021 C024 -101.0(4) . . . . ? C02R C01P C03F C049 -0.4(7) . . . . ? C02R C025 C03M C03I -96.9(5) . . . . ? C02R C025 C03X C049 2.2(7) . . . . ? C02S C01M C01Y C02I 179.2(4) . . . . ? C02S C01M C01Y C03L -1.9(7) . . . . ? C02S C02W C037 C01X 149.8(4) . . . . ? C02S C02W C037 C03Q -32.3(6) . . . . ? C02S C04A C04G C03L -0.2(8) . . . . ? C02S C04A C04G C05D 179.4(5) . . . . ? C02T C022 C032 C03E 178.3(4) . . . . ? C02U C01R C02O C023 166.2(4) . . . . ? C02U C01R C02O C04H -3.5(6) . . . . ? C02U C048 C04K C04H -2.3(9) . . . . ? C02U C048 C04K C37 -174.8(7) . . . . ? C02V C01G C02E C02K -0.2(7) . . . . ? C02W C02S C04A C04G -178.8(5) . . . . ? C02W C037 C03Q C03N -175.7(4) . . . . ? C02X C02K C04P C32 -48.3(9) . . . . ? C02X C02K C04P C30 -178.6(7) . . . . ? C02X C02K C04P C31 62.9(7) . . . . ? C02Y C030 C041 C04S 0.5(9) . . . . ? C02Y C03I C03M C025 90.7(5) . . . . ? C02Y C03I C044 C04S -1.4(9) . . . . ? C02Z C01S C01U O00S -11.5(6) . . . . ? C02Z C01S C01U C036 168.5(4) . . . . ? C02Z C01S C020 C03P -169.2(5) . . . . ? C02Z C01T C01X O00U 12.1(6) . . . . ? C02Z C01T C01X C037 -168.9(4) . . . . ? C02Z C01T C039 C03N 173.3(4) . . . . ? C030 C02Y C03I C03M -172.1(4) . . . . ? C030 C02Y C03I C044 4.1(7) . . . . ? C030 C041 C04S C044 2.0(10) . . . . ? C030 C041 C04S C058 177.5(7) . . . . ? C031 C02B C03V C04O -171.0(5) . . . . ? C032 C022 C02T C036 88.1(5) . . . . ? C032 C03E C04D C04E 56.5(7) . . . . ? C032 C03E C04D C04F 176.6(5) . . . . ? C032 C03E C04D C04Y -62.6(6) . . . . ? C033 C02P C02Q C02C -179.2(4) . . . . ? C033 C02P C02Q C038 1.5(7) . . . . ? C034 C03P C26 C42 58.5(8) . . . . ? C034 C03P C26 C41 -63.3(7) . . . . ? C034 C03P C26 C40 177.6(6) . . . . ? C036 C034 C03P C020 -0.5(8) . . . . ? C036 C034 C03P C26 -177.9(5) . . . . ? C038 C040 C045 C033 -1.2(8) . . . . ? C038 C040 C2 C4 138.0(7) . . . . ? C038 C040 C2 C3 -109.8(7) . . . . ? C038 C040 C2 C1 2.1(11) . . . . ? C039 C01T C01X O00U -173.6(4) . . . . ? C039 C01T C01X C037 5.5(6) . . . . ? C039 C01T C02Z C01S 86.8(5) . . . . ? C039 C03N C03Q C037 2.0(7) . . . . ? C039 C03N C03R C04I 177.7(5) . . . . ? C039 C03N C03R C04M -63.3(6) . . . . ? C039 C03N C03R C04R 56.0(6) . . . . ? C03A C02D O6 Ti08 111.5(6) . . . . ? C03A C02D O6A Ti08 -133.3(12) . . . . ? C03A C03U C04J C03D -2.5(8) . . . . ? C03A C03U C04J C055 176.6(6) . . . . ? O6 C02D C03A C027 -9.6(8) . . . . ? O6 C02D C03A C03U 163.2(6) . . . . ? C03C C01B C01D C01V 167.2(4) . . . . ? C03C C01B C01D C029 -3.7(6) . . . . ? C03C C03J C03K C029 -0.5(7) . . . . ? C03C C03J C03K C35 -177.9(5) . . . . ? C03D C024 C02D C03A -2.3(7) . . . . ? C03D C024 C02D O6 -164.2(6) . . . . ? C03D C024 C02D O6A 151.5(11) . . . . ? C03D C04J C055 C10 -46.3(10) . . . . ? C03D C04J C055 C11 -177.7(6) . . . . ? C03D C04J C055 C12 66.0(8) . . . . ? C03F C01P C021 C024 78.3(5) . . . . ? C03F C01P C02R O00N 179.1(4) . . . . ? C03F C01P C02R C025 0.0(6) . . . . ? C03F C049 C04T C04V -1.2(9) . . . . ? C03F C049 C04T C05U -123.4(7) . . . . ? C03F C049 C04T C062 117.2(7) . . . . ? O2 Ti08 O6 C02D -24.2(8) . . . . ? O2 Ti08 O6A C02D -160.2(15) . . . . ? C03H C02V O1A Ti07 -132.2(10) . . . . ? C03I C02Y C030 C02J 165.5(4) . . . . ? C03I C02Y C030 C041 -3.6(7) . . . . ? C03I C044 C04S C041 -1.5(10) . . . . ? C03I C044 C04S C058 -177.0(7) . . . . ? C03J C03C C043 C02A -83.9(5) . . . . ? C03J C03K C35 C15 -2.3(10) . . . . ? C03J C03K C35 C14 -106.9(8) . . . . ? C03J C03K C35 C13 125.4(10) . . . . ? C03J C03K C35 C5 -40.6(12) . . . . ? C03J C03K C35 C15A 54.0(10) . . . . ? C03J C03K C35 C27 156.1(13) . . . . ? C03L C01Y C02I C01Z -88.9(5) . . . . ? C03L C04G C05D C24 -12.1(12) . . . . ? C03L C04G C05D C22 124.8(11) . . . . ? C03L C04G C05D C23 -118.7(10) . . . . ? C03L C04G C05D C22A 71.4(10) . . . . ? C03L C04G C05D C24A -52.6(14) . . . . ? C03L C04G C05D C23A 172.0(10) . . . . ? C03M C025 C02R O00N 3.4(6) . . . . ? C03M C025 C02R C01P -177.5(4) . . . . ? C03M C025 C03X C049 179.0(5) . . . . ? C03M C03I C044 C04S 174.6(6) . . . . ? O3 Ti07 O1 C02V -22.5(7) . . . . ? O3 Ti07 O1A C02V -162.8(12) . . . . ? C03P C034 C036 C01U 0.0(7) . . . . ? C03P C034 C036 C02T 176.1(4) . . . . ? C03Q C03N C03R C04I 1.2(8) . . . . ? C03Q C03N C03R C04M 120.3(5) . . . . ? C03Q C03N C03R C04R -120.4(5) . . . . ? C03R C03N C03Q C037 178.6(5) . . . . ? C03S C02F C03T C04C -179.4(4) . . . . ? C03S C02U C048 C04K 174.2(5) . . . . ? C03T C02F C03S C02U 85.9(5) . . . . ? C03T C04C C050 C04Z 176.1(6) . . . . ? C03T C04C C050 C05X -70.8(7) . . . . ? C03T C04C C050 C25 52.1(11) . . . . ? C03U C04J C055 C10 134.6(7) . . . . ? C03U C04J C055 C11 3.2(10) . . . . ? C03U C04J C055 C12 -113.1(8) . . . . ? C03V C02B C031 C03H -41.8(6) . . . . ? C03V C04O C20 C21 -5.6(13) . . . . ? C03V C04O C20 C19 133.4(9) . . . . ? C03V C04O C20 C44 -115.8(8) . . . . ? C03W C01Z C026 O00J 178.6(4) . . . . ? C03W C01Z C026 C02F -1.3(6) . . . . ? C03W C01Z C02I C01Y 84.7(5) . . . . ? C03W C04C C050 C04Z -5.0(9) . . . . ? C03W C04C C050 C05X 108.1(7) . . . . ? C03W C04C C050 C25 -129.0(9) . . . . ? C03X C025 C02R O00N 180.0(4) . . . . ? C03X C025 C02R C01P -0.9(6) . . . . ? C03X C025 C03M C03I 86.5(5) . . . . ? C03X C049 C04T C04V 176.7(6) . . . . ? C03X C049 C04T C05U 54.5(8) . . . . ? C03X C049 C04T C062 -64.9(8) . . . . ? C03Y C01N C02L C033 -38.4(6) . . . . ? C03Y C047 C6 C29 -4.4(11) . . . . ? C03Y C047 C6 C33 144.4(7) . . . . ? C03Y C047 C6 C34 -115.8(8) . . . . ? C03Z C028 C02J C030 89.3(5) . . . . ? C03Z C047 C6 C29 166.3(7) . . . . ? C03Z C047 C6 C33 -44.8(10) . . . . ? C03Z C047 C6 C34 55.0(8) . . . . ? C041 C04S C058 C065 -132.4(8) . . . . ? C041 C04S C058 C068 -5.6(12) . . . . ? C041 C04S C058 C06E 114.4(9) . . . . ? C043 C02A C02N C042 -174.2(4) . . . . ? C043 C03C C03J C03K 173.8(4) . . . . ? C044 C03I C03M C025 -85.3(6) . . . . ? C044 C04S C058 C065 42.9(12) . . . . ? C044 C04S C058 C068 169.8(9) . . . . ? C044 C04S C058 C06E -70.3(9) . . . . ? C045 C040 C2 C4 -44.5(10) . . . . ? C045 C040 C2 C3 67.8(9) . . . . ? C045 C040 C2 C1 179.6(8) . . . . ? O046 C056 C05B O017 -172.7(6) . . . . ? C048 C02U C03S C02F -87.7(5) . . . . ? C048 C04K C37 C36 159.8(8) . . . . ? C048 C04K C37 C38 48.3(12) . . . . ? C048 C04K C37 C39 -71.9(12) . . . . ? C04A C02S C02W C037 81.5(5) . . . . ? C04A C04G C05D C24 168.3(9) . . . . ? C04A C04G C05D C22 -54.8(13) . . . . ? C04A C04G C05D C23 61.8(10) . . . . ? C04A C04G C05D C22A -108.2(10) . . . . ? C04A C04G C05D C24A 127.8(12) . . . . ? C04A C04G C05D C23A -7.6(12) . . . . ? C04B C01Q C023 C02O 94.3(6) . . . . ? C04B C04O C20 C21 173.9(9) . . . . ? C04B C04O C20 C19 -47.1(12) . . . . ? C04B C04O C20 C44 63.7(10) . . . . ? C04H C04K C37 C36 -12.8(13) . . . . ? C04H C04K C37 C38 -124.3(8) . . . . ? C04H C04K C37 C39 115.5(10) . . . . ? C04P C02K C02X C03H 176.0(5) . . . . ? C2 C040 C045 C033 -178.8(6) . . . . ? O6A C02D C03A C027 33.7(11) . . . . ? O6A C02D C03A C03U -153.5(10) . . . . ? O1A C02V C03H C02X -148.7(8) . . . . ? O1A C02V C03H C031 34.1(9) . . . . ? O4 Ti08 O6A C02D 29.1(15) . . . . ? O5 Ti07 O1A C02V 26.3(12) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.410 -0.343 -0.241 9939.0 1287.9 '120 H2O' 2 0.000 0.092 0.750 67.3 14.5 '1.5 H2O' 3 0.000 0.246 0.250 677.8 119.2 '6 H2O' 4 0.000 0.411 0.750 63.0 14.4 '1.5 H2O' 5 0.000 0.589 0.250 63.0 14.4 '1.5 H2O' 6 0.000 0.754 0.750 677.8 120.8 '6 H2O' 7 0.000 0.908 0.250 67.3 14.5 '1.5 H2O' 8 0.500 0.254 0.750 677.8 120.8 '6 H2O' 9 0.500 0.746 0.250 677.8 119.2 '6 H2O' 10 0.500 0.408 0.250 67.3 14.5 '1.5 H2O' 11 0.500 0.592 0.750 67.3 14.5 '1.5 H2O' 12 0.500 0.089 0.250 63.0 14.4 '1.5 H2O' 13 0.500 0.911 0.750 63.0 14.4 '1.5 H2O' _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 1_a.res in C2/c 1_a.res created by SHELXL-2018/3 at 11:37:29 on 24-Mar-2023 REM Old TITL 1 in C2/c REM SHELXT solution in C2/c: R1 0.258, Rweak 0.011, Alpha 0.068 REM 0.336 for 701 systematic absences, Orientation as input REM Formula found by SHELXT: C182 B14 O49 Ti8 CELL 1.34139 38.8238 32.5568 37.8922 90 115.418 90 ZERR 4 0.0016 0.0014 0.0016 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Ti DISP C 0.0137 0.0067 57.1 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP O 0.0389 0.0241 193.4 DISP Ti 0.3343 1.4243 10857.6 UNIT 1488 1704 8 304 64 ISOR 0.01 0.02 C7 C28 C8 C30 C31 C32 C21 C19 C44 C10 C11 C12 C13 C14 C15 = C16 C17 C18 C3 C4 C22 C23 C24 C25 C6 O6 O2 O3 O1 C23A C22A O1 C27 C5 C15A = C20 C19 C39 C38 C40 C24A C43 SADI C05D C24 C05D C24A SADI C05D C22 C05D C22A SADI C05D C23 C05D C23A SADI Ti07 O1 Ti07 O1A SADI 0.04 Ti08 O6 Ti08 O6A SADI O1 C02V O1A C02V SADI 0.04 C02D O6 C02D O6A SIMU 0.01 0.01 2 C28 C8 C9 C7 RIGU C15A C5 C27 SADI C35 C15 C35 C15A SADI C35 C14 C35 C5 SADI C35 C13 C35 C27 RIGU C15 C14 C13 SIMU 0.01 0.01 2 C27 C35 C5 C15 DFIX 2.2 0.01 C38 C36 SIMU 0.01 0.01 2 C37 C38 C36 C39 DFIX 2.2 0.01 C5 C15A DFIX 1.45 0.01 C34 C6 DFIX 2.4 0.01 C34 C29 DFIX 1.45 0.01 C29 C6 SIMU 0.01 0.01 2 C29 C6 C33 C34 SIMU 0.01 0.01 2 C19 C44 C20 C21 DFIX 2.2 0.01 C22A C23A SIMU 0.01 0.01 2 C1 C2 C3 C4 DFIX 1.45 0.01 C19 C20 DFIX 1.45 0.01 C37 C39 DFIX 1.45 0.01 C43 C45 DFIX 2 0.01 H21a H03V DFIX 2 0.01 H36a H38a L.S. 20 PLAN 80 SIZE 0.5 0.4 0.3 TEMP -123.15 CONF BOND LIST 6 MORE -1 BOND $H ABIN fmap 2 acta OMIT 1 7 2 OMIT -5 3 13 OMIT -4 8 4 OMIT -7 3 11 OMIT 4 12 3 OMIT -6 12 19 OMIT -15 7 3 OMIT 7 13 0 OMIT -14 0 4 OMIT 6 6 5 OMIT 7 11 11 OMIT 12 12 5 OMIT 7 3 7 OMIT -13 1 11 OMIT 6 18 3 OMIT -3 1 2 OMIT -3 5 15 OMIT -8 14 7 OMIT -4 4 1 OMIT 0 12 2 OMIT 3 5 7 OMIT -8 10 2 OMIT -1 5 9 OMIT -7 1 7 OMIT -2 12 4 OMIT -13 1 5 OMIT -8 6 10 OMIT -13 9 1 OMIT -1 1 7 OMIT -10 12 4 OMIT 3 1 0 OMIT 2 6 1 OMIT 0 2 3 OMIT 6 8 7 OMIT -12 10 6 OMIT -12 12 9 OMIT 3 15 0 OMIT -6 10 2 REM REM REM WGHT 0.183600 21.978699 FVAR 0.09632 0.47204 0.55420 0.62002 0.65655 TI01 5 0.435326 0.954941 0.264024 11.00000 0.03961 0.06556 = 0.04602 -0.00424 0.01359 -0.00464 TI02 5 0.473279 0.544379 0.307174 11.00000 0.04318 0.06733 = 0.04528 0.00377 0.01236 0.00440 TI03 5 0.358316 0.666213 0.312764 11.00000 0.03958 0.06469 = 0.04535 -0.00193 0.01132 0.00068 TI04 5 0.402444 0.826834 0.361349 11.00000 0.04657 0.06606 = 0.04318 -0.00427 0.01360 -0.00526 TI05 5 0.432518 0.611225 0.355924 11.00000 0.04715 0.07554 = 0.04534 -0.00256 0.00914 0.00698 TI06 5 0.455098 0.912227 0.345686 11.00000 0.04316 0.08035 = 0.04630 -0.00443 0.01174 -0.00965 TI07 5 0.377896 0.878234 0.283623 11.00000 0.05727 0.10207 = 0.04466 0.00248 0.00650 -0.03152 TI08 5 0.392531 0.587729 0.267873 11.00000 0.06834 0.10464 = 0.04487 -0.00859 0.00296 0.03341 O009 4 0.511019 0.503678 0.226983 11.00000 0.05232 0.06023 = 0.05466 -0.00255 0.01581 -0.00306 O00A 4 0.348140 0.714308 0.344212 11.00000 0.04579 0.06809 = 0.05014 -0.00106 0.01830 -0.00148 O00B 4 0.366001 0.779574 0.364354 11.00000 0.05278 0.07369 = 0.05180 -0.00616 0.02364 -0.00281 O00C 4 0.474945 0.914454 0.257338 11.00000 0.04683 0.06101 = 0.04655 -0.00167 0.01440 -0.00125 O00D 4 0.388440 0.629589 0.302550 11.00000 0.04518 0.06944 = 0.04570 -0.00074 0.01222 0.00319 O00E 4 0.488230 0.584877 0.272354 11.00000 0.05132 0.06560 = 0.04692 -0.00028 0.01615 0.00502 O00F 4 0.396057 0.712840 0.312076 11.00000 0.04101 0.06604 = 0.04887 -0.00555 0.01541 -0.00234 O00G 4 0.412051 0.778481 0.329366 11.00000 0.04410 0.07130 = 0.04934 -0.00527 0.01640 -0.00624 O00H 4 0.422466 0.864742 0.338759 11.00000 0.04874 0.07025 = 0.04933 -0.00099 0.01336 -0.00644 O00I 4 0.525520 0.995621 0.243162 11.00000 0.04379 0.06231 = 0.05632 0.00194 0.01938 -0.00111 O00J 4 0.471102 0.961053 0.323934 11.00000 0.04678 0.07778 = 0.04851 -0.00677 0.01491 -0.01448 O00K 4 0.325927 0.684403 0.263591 11.00000 0.04101 0.06984 = 0.04902 0.00281 0.01022 0.00096 O00L 4 0.522270 0.552123 0.344912 11.00000 0.04745 0.07409 = 0.04757 0.00789 0.01119 0.00487 O00M 4 0.396900 0.646504 0.369134 11.00000 0.04821 0.07285 = 0.04520 -0.00265 0.01118 0.00488 O00N 4 0.419437 0.538027 0.260538 11.00000 0.04904 0.08157 = 0.04695 -0.00165 0.00751 0.00417 O00O 4 0.445910 0.585332 0.317051 11.00000 0.04186 0.08311 = 0.05066 -0.00265 0.01261 0.00329 O00P 4 0.405798 0.948395 0.211294 11.00000 0.04505 0.07617 = 0.04832 -0.00239 0.01314 0.00056 O00Q 4 0.321102 0.636062 0.317065 11.00000 0.05062 0.07016 = 0.05812 0.00139 0.02114 -0.00084 O00R 4 0.420109 0.912290 0.285957 11.00000 0.04227 0.07133 = 0.04739 -0.00401 0.01377 -0.00778 O00S 4 0.387695 0.859012 0.390980 11.00000 0.05656 0.07669 = 0.05096 -0.00857 0.02208 -0.00613 O00T 4 0.354331 0.842283 0.310863 11.00000 0.04500 0.07809 = 0.04904 -0.00351 0.01095 -0.01115 O00U 4 0.444894 0.807428 0.403562 11.00000 0.05594 0.07538 = 0.04712 -0.00778 0.01556 -0.00476 O00V 4 0.407784 0.998540 0.267076 11.00000 0.04809 0.06914 = 0.06101 -0.00768 0.02090 -0.00347 O00W 4 0.499269 0.883320 0.355253 11.00000 0.04209 0.10306 = 0.05337 -0.00327 0.00639 -0.00698 O00X 4 0.465181 0.500616 0.331608 11.00000 0.05169 0.07528 = 0.05642 0.01131 0.01610 0.00062 O00Y 4 0.471304 0.649799 0.373900 11.00000 0.05092 0.09122 = 0.04966 -0.00702 0.00730 -0.00053 C00Z 1 0.500000 0.520343 0.250000 10.50000 0.03554 0.07555 = 0.04550 0.00000 0.01309 0.00000 O010 4 0.475220 0.925789 0.398403 11.00000 0.10594 0.09473 = 0.06408 -0.01465 0.03870 -0.01633 C011 1 0.366868 0.746997 0.347573 11.00000 0.04186 0.06987 = 0.04190 0.00416 0.01076 0.00175 O012 4 0.398008 0.560857 0.349791 11.00000 0.08800 0.07630 = 0.09938 0.01687 0.04491 0.00483 O013 4 0.411638 0.946754 0.349752 11.00000 0.09576 0.09483 = 0.10129 -0.00068 0.06246 0.00452 C014 1 0.500000 0.978398 0.250000 10.50000 0.04872 0.05714 = 0.03886 0.00000 0.01188 0.00000 C015 1 0.500000 0.931835 0.250000 10.50000 0.03395 0.06179 = 0.03789 0.00000 0.00892 0.00000 C016 1 0.394170 0.746017 0.327642 11.00000 0.03642 0.07134 = 0.04091 -0.00151 0.00705 0.00077 O017 4 0.460756 0.581599 0.401766 11.00000 0.09359 0.10961 = 0.07741 0.00874 0.02402 0.01567 C018 1 0.318079 0.786034 0.247370 11.00000 0.04834 0.05967 = 0.05713 -0.00211 0.01265 -0.00456 AFIX 23 H01A 2 0.309717 0.756990 0.243710 11.00000 -1.20000 H01B 2 0.345703 0.786438 0.264903 11.00000 -1.20000 AFIX 0 C019 1 0.500000 0.567322 0.250000 10.50000 0.03601 0.06414 = 0.04643 0.00000 0.00514 0.00000 C01A 1 0.297075 0.808650 0.267130 11.00000 0.04147 0.07190 = 0.05520 0.00657 0.01022 -0.00257 C01B 1 0.296935 0.641995 0.334210 11.00000 0.05318 0.06914 = 0.06202 -0.00633 0.02326 -0.01075 C01C 1 0.539531 0.540752 0.383208 11.00000 0.03935 0.07994 = 0.05024 0.01250 0.01018 -0.00095 C01D 1 0.264986 0.666424 0.315294 11.00000 0.04336 0.08616 = 0.06103 -0.00784 0.01656 -0.00375 C01E 1 0.370084 0.958847 0.185439 11.00000 0.04668 0.06980 = 0.04578 -0.00239 0.00978 -0.00288 C01F 1 0.288317 0.661588 0.198744 11.00000 0.04256 0.07081 = 0.05261 0.00130 0.01030 0.00537 C01G 1 0.312045 0.803646 0.208032 11.00000 0.05232 0.06266 = 0.06421 -0.00282 0.02103 0.00435 C01H 1 0.253400 0.647558 0.170658 11.00000 0.05714 0.10087 = 0.04734 -0.00731 0.01262 -0.00105 AFIX 43 H01H 2 0.251596 0.639468 0.145834 11.00000 -1.20000 AFIX 0 C01I 1 0.315553 0.835702 0.298320 11.00000 0.04663 0.06988 = 0.05142 0.00311 0.01384 -0.00386 C01J 1 0.258393 0.800686 0.254309 11.00000 0.04472 0.08531 = 0.06110 0.00393 0.01027 -0.00401 AFIX 43 H01J 2 0.246081 0.781751 0.233596 11.00000 -1.20000 AFIX 0 PART 1 O1 4 0.366753 0.847618 0.241940 41.00000 0.04639 0.07594 = 0.04632 -0.00339 0.00832 -0.00657 PART 0 C01L 1 0.291522 0.671858 0.235453 11.00000 0.03916 0.07019 = 0.04895 0.00147 0.00730 0.00212 C01M 1 0.536248 0.883726 0.383394 11.00000 0.04490 0.10392 = 0.04785 -0.00821 0.01083 0.00053 C01N 1 0.550796 0.572311 0.411434 11.00000 0.03986 0.07996 = 0.04953 0.00353 0.00731 -0.00340 C01O 1 0.424352 0.682591 0.429763 11.00000 0.06148 0.07091 = 0.05011 0.00499 0.01303 0.01447 C01P 1 0.396391 0.515875 0.194072 11.00000 0.04359 0.08779 = 0.05303 -0.01197 0.00880 -0.00122 C01Q 1 0.359243 1.000930 0.177896 11.00000 0.05832 0.06830 = 0.05772 -0.00133 0.00695 -0.00497 C01R 1 0.410542 1.039981 0.265749 11.00000 0.04445 0.07047 = 0.07003 -0.01052 0.02139 -0.00605 C01S 1 0.377539 0.835037 0.445015 11.00000 0.06086 0.09145 = 0.04333 -0.00923 0.01822 -0.00047 C01T 1 0.451970 0.832261 0.465740 11.00000 0.05164 0.09830 = 0.04397 0.00121 0.01094 0.00143 C01U 1 0.364121 0.854215 0.409159 11.00000 0.05731 0.08479 = 0.05897 -0.01408 0.02418 -0.00575 C01V 1 0.259387 0.691680 0.279935 11.00000 0.04738 0.09073 = 0.06081 -0.00512 0.01718 0.01037 AFIX 23 H01C 2 0.279729 0.712763 0.288547 11.00000 -1.20000 H01D 2 0.234883 0.706469 0.271794 11.00000 -1.20000 AFIX 0 C01W 1 0.398638 0.653809 0.405974 11.00000 0.05239 0.07591 = 0.04391 0.00070 0.01304 0.00989 C01X 1 0.466280 0.825767 0.438409 11.00000 0.05197 0.07706 = 0.04276 -0.00479 0.00947 0.00134 C01Y 1 0.562505 0.911047 0.380034 11.00000 0.04736 0.10164 = 0.05099 -0.00689 0.01404 -0.00658 C01Z 1 0.536658 0.982026 0.355436 11.00000 0.04836 0.10162 = 0.05151 -0.00998 0.01400 -0.02029 C020 1 0.352848 0.831616 0.462520 11.00000 0.06414 0.09422 = 0.05348 -0.00436 0.01968 -0.00344 AFIX 43 H020 2 0.361701 0.818742 0.487367 11.00000 -1.20000 AFIX 0 C021 1 0.406385 0.556159 0.181906 11.00000 0.04359 0.09646 = 0.05258 -0.00990 0.01505 -0.00316 AFIX 23 H02A 2 0.418527 0.550822 0.164109 11.00000 -1.20000 H02B 2 0.425447 0.570116 0.205375 11.00000 -1.20000 AFIX 0 C022 1 0.295656 0.855804 0.316100 11.00000 0.05411 0.08017 = 0.05498 0.00710 0.01712 0.00370 C023 1 0.389233 1.035392 0.192224 11.00000 0.06564 0.06614 = 0.06759 0.00657 0.01655 -0.00342 AFIX 23 H02C 2 0.413558 1.023205 0.194784 11.00000 -1.20000 H02D 2 0.381659 1.055850 0.170878 11.00000 -1.20000 AFIX 0 C024 1 0.372920 0.584976 0.161639 11.00000 0.05123 0.08113 = 0.05987 -0.00725 0.01976 -0.00689 C025 1 0.392526 0.469694 0.243064 11.00000 0.04860 0.08781 = 0.06666 -0.00547 0.00949 -0.00553 C026 1 0.498300 0.990876 0.343875 11.00000 0.05552 0.08452 = 0.04446 -0.00861 0.01481 -0.02198 C027 1 0.321827 0.670175 0.188668 11.00000 0.05149 0.08119 = 0.05489 0.00295 0.01576 0.00057 AFIX 23 H02E 2 0.316987 0.696909 0.174924 11.00000 -1.20000 H02F 2 0.344927 0.673568 0.213562 11.00000 -1.20000 AFIX 0 C028 1 0.546181 0.499511 0.393585 11.00000 0.04530 0.07626 = 0.06481 0.01185 0.00718 0.00040 C029 1 0.240975 0.671203 0.334034 11.00000 0.05109 0.10375 = 0.06865 -0.00981 0.02262 0.00421 AFIX 43 H029 2 0.218254 0.686738 0.321160 11.00000 -1.20000 AFIX 0 C02A 1 0.374918 0.632664 0.418684 11.00000 0.06598 0.08217 = 0.05445 0.00924 0.02266 0.01565 C02B 1 0.344626 0.927981 0.165543 11.00000 0.05253 0.07866 = 0.05347 -0.00037 0.01228 -0.00162 C02C 1 0.449372 0.707246 0.416331 11.00000 0.05921 0.07779 = 0.04926 -0.00293 0.00768 0.00212 AFIX 23 H02G 2 0.450309 0.735913 0.425413 11.00000 -1.20000 H02H 2 0.437412 0.707684 0.387408 11.00000 -1.20000 AFIX 0 C02D 1 0.359596 0.610007 0.182493 11.00000 0.08488 0.08560 = 0.04956 0.00440 0.03078 0.00662 C02E 1 0.285688 0.787207 0.173552 11.00000 0.04679 0.07829 = 0.06605 0.01076 0.00022 -0.00482 AFIX 43 H02I 2 0.270520 0.764826 0.174740 11.00000 -1.20000 AFIX 0 C02F 1 0.486102 1.028952 0.351600 11.00000 0.06695 0.08493 = 0.05462 -0.01542 0.02325 -0.02015 C02G 1 0.259044 0.671313 0.243474 11.00000 0.04395 0.08168 = 0.05312 -0.00209 0.01028 0.00634 C02H 1 0.426224 0.690131 0.466892 11.00000 0.08210 0.08332 = 0.04665 -0.00103 0.01221 0.01337 AFIX 43 H02J 2 0.443697 0.710044 0.483201 11.00000 -1.20000 AFIX 0 C02I 1 0.549702 0.941725 0.346636 11.00000 0.04550 0.11688 = 0.05186 -0.01094 0.01743 -0.01746 AFIX 23 H02K 2 0.571134 0.946725 0.339605 11.00000 -1.20000 H02L 2 0.528589 0.929433 0.323592 11.00000 -1.20000 AFIX 0 C02J 1 0.539996 0.465839 0.363884 11.00000 0.05516 0.07387 = 0.08043 0.01446 0.01070 0.01632 AFIX 23 H02M 2 0.561477 0.446294 0.375658 11.00000 -1.20000 H02N 2 0.542218 0.478578 0.341227 11.00000 -1.20000 AFIX 0 C02K 1 0.280210 0.801875 0.136952 11.00000 0.06025 0.08622 = 0.06311 0.00470 -0.00090 -0.00523 C02L 1 0.546414 0.616202 0.398653 11.00000 0.04778 0.08821 = 0.06087 0.00756 0.01386 -0.00534 AFIX 23 H02O 2 0.526358 0.617396 0.371473 11.00000 -1.20000 H02P 2 0.570576 0.624894 0.398016 11.00000 -1.20000 AFIX 0 C02M 1 0.224600 0.658112 0.213894 11.00000 0.04388 0.11529 = 0.07450 0.00417 0.01868 -0.00355 AFIX 43 H02Q 2 0.202555 0.658117 0.218772 11.00000 -1.20000 AFIX 0 C02N 1 0.378129 0.640686 0.455776 11.00000 0.07804 0.09312 = 0.05668 0.01480 0.02526 0.01366 AFIX 43 H02R 2 0.362349 0.625860 0.464744 11.00000 -1.20000 AFIX 0 C02O 1 0.398120 1.059204 0.229650 11.00000 0.04931 0.06952 = 0.07276 -0.00106 0.01503 -0.00369 C02P 1 0.498721 0.662646 0.408784 11.00000 0.04786 0.08198 = 0.05797 -0.00501 0.00798 -0.00425 C02Q 1 0.490035 0.691487 0.430480 11.00000 0.05655 0.07763 = 0.05036 -0.00132 0.00555 -0.00156 C02R 1 0.402655 0.507969 0.232592 11.00000 0.04074 0.08398 = 0.05390 -0.00921 0.00365 0.00024 C02S 1 0.547377 0.854746 0.413631 11.00000 0.04948 0.10049 = 0.05466 -0.01138 0.01680 0.00372 C02T 1 0.312972 0.887331 0.348817 11.00000 0.06077 0.07650 = 0.06961 -0.00425 0.02248 0.00651 AFIX 23 H02S 2 0.334771 0.900788 0.346487 11.00000 -1.20000 H02T 2 0.293673 0.908758 0.345302 11.00000 -1.20000 AFIX 0 C02U 1 0.426093 1.061821 0.300408 11.00000 0.06685 0.07545 = 0.07456 -0.01406 0.03172 -0.00964 C02V 1 0.334388 0.836536 0.206100 11.00000 0.08755 0.07442 = 0.06410 -0.02088 0.03875 -0.02160 C02W 1 0.519781 0.825772 0.417457 11.00000 0.05889 0.08996 = 0.04956 -0.00217 0.01643 0.01388 AFIX 23 H02U 2 0.532540 0.798861 0.425999 11.00000 -1.20000 H02V 2 0.498437 0.821842 0.391305 11.00000 -1.20000 AFIX 0 C02X 1 0.304216 0.832863 0.136751 11.00000 0.06644 0.07812 = 0.05511 0.00919 0.01287 -0.00250 AFIX 43 H02X 2 0.302125 0.842330 0.112195 11.00000 -1.20000 AFIX 0 C02Y 1 0.467418 0.458992 0.329561 11.00000 0.06099 0.07504 = 0.05723 0.00836 0.01621 -0.00618 C02Z 1 0.415149 0.812084 0.461690 11.00000 0.07200 0.10228 = 0.05164 0.00320 0.02457 -0.00082 AFIX 23 H02W 2 0.411572 0.787224 0.445440 11.00000 -1.20000 H02Y 2 0.419438 0.802487 0.488048 11.00000 -1.20000 AFIX 0 C030 1 0.503067 0.440516 0.347858 11.00000 0.07202 0.06796 = 0.06588 0.00794 0.00851 -0.00058 C031 1 0.358011 0.883938 0.169263 11.00000 0.05916 0.07059 = 0.05702 -0.00127 0.02187 -0.00427 AFIX 23 H03A 2 0.364350 0.877992 0.147109 11.00000 -1.20000 H03B 2 0.381951 0.881622 0.193496 11.00000 -1.20000 AFIX 0 C032 1 0.256546 0.847510 0.301901 11.00000 0.05544 0.08882 = 0.07315 0.00567 0.02638 0.00991 AFIX 43 H032 2 0.242503 0.861235 0.313630 11.00000 -1.20000 AFIX 0 C033 1 0.536661 0.647359 0.422104 11.00000 0.05037 0.08005 = 0.06039 -0.00144 0.01136 -0.00717 C034 1 0.303581 0.864861 0.408682 11.00000 0.05976 0.11183 = 0.06518 -0.01352 0.02271 0.00227 AFIX 43 H034 2 0.278151 0.874833 0.396338 11.00000 -1.20000 AFIX 0 C035 1 0.221023 0.644949 0.177613 11.00000 0.04781 0.11104 = 0.05573 -0.00660 0.00644 -0.00798 C036 1 0.326683 0.869495 0.389631 11.00000 0.06235 0.07756 = 0.05839 -0.01271 0.02295 -0.00122 C037 1 0.503267 0.838511 0.445652 11.00000 0.04799 0.09958 = 0.04378 -0.00214 0.00755 0.00578 C038 1 0.518429 0.706702 0.465148 11.00000 0.06547 0.09469 = 0.06016 -0.01845 0.00206 -0.00305 AFIX 43 H038 2 0.512052 0.726895 0.479451 11.00000 -1.20000 AFIX 0 C039 1 0.474238 0.855174 0.499460 11.00000 0.05908 0.10785 = 0.04740 -0.00922 0.01461 0.00025 AFIX 43 H039 2 0.464562 0.860237 0.518214 11.00000 -1.20000 AFIX 0 C03A 1 0.331162 0.639134 0.164000 11.00000 0.05260 0.09734 = 0.05651 0.00057 0.02252 0.00122 PART 1 O6 4 0.384484 0.613440 0.225022 31.00000 0.05334 0.07511 = 0.04289 0.00184 0.00720 0.00603 PART 0 C03C 1 0.306568 0.624637 0.371154 11.00000 0.06399 0.07692 = 0.06696 -0.00175 0.03019 -0.01241 C03D 1 0.356226 0.588420 0.121050 11.00000 0.04092 0.12949 = 0.05268 -0.01343 0.00509 0.01018 AFIX 43 H03D 2 0.365120 0.571336 0.106377 11.00000 -1.20000 AFIX 0 C03E 1 0.237333 0.820328 0.271647 11.00000 0.04308 0.08489 = 0.07606 0.00477 0.01541 0.00165 C03F 1 0.379816 0.484620 0.166413 11.00000 0.05912 0.10624 = 0.06090 -0.01224 0.01442 -0.00763 AFIX 43 H03F 2 0.375345 0.489853 0.140131 11.00000 -1.20000 AFIX 0 O2 4 0.353472 0.557616 0.266826 11.00000 0.12816 0.10713 = 0.33558 -0.07758 0.16402 -0.04047 C03H 1 0.331256 0.851088 0.170210 11.00000 0.06062 0.06639 = 0.06370 -0.00871 0.02033 -0.00167 C03I 1 0.434795 0.436867 0.307634 11.00000 0.06811 0.08002 = 0.06386 0.01451 0.01069 -0.00930 C03J 1 0.281292 0.631674 0.388254 11.00000 0.07254 0.10404 = 0.06912 -0.00412 0.03296 -0.00918 AFIX 43 H03J 2 0.286950 0.620243 0.413207 11.00000 -1.20000 AFIX 0 C03K 1 0.248402 0.654786 0.369758 11.00000 0.06892 0.11258 = 0.07878 -0.02200 0.03939 -0.01596 C03L 1 0.599883 0.910184 0.407722 11.00000 0.04259 0.14029 = 0.06162 -0.00876 0.01524 -0.01098 AFIX 43 H03L 2 0.617647 0.928967 0.405641 11.00000 -1.20000 AFIX 0 C03M 1 0.397270 0.460329 0.283862 11.00000 0.04848 0.10759 = 0.07289 -0.00279 0.01413 -0.01505 AFIX 23 H03C 2 0.375423 0.443589 0.282438 11.00000 -1.20000 H03E 2 0.397258 0.486344 0.297384 11.00000 -1.20000 AFIX 0 C03N 1 0.510471 0.870835 0.506238 11.00000 0.05450 0.10527 = 0.05260 -0.00962 0.01119 0.00428 O3 4 0.345560 0.919005 0.277820 11.00000 0.13362 0.09828 = 0.33535 0.07674 0.16841 0.04006 C03P 1 0.315842 0.846179 0.445297 11.00000 0.06414 0.12619 = 0.06145 -0.01386 0.02847 -0.00354 C03Q 1 0.524117 0.861429 0.479317 11.00000 0.04648 0.10738 = 0.05235 -0.00230 0.00952 -0.00260 AFIX 43 H03Q 2 0.548785 0.870887 0.483732 11.00000 -1.20000 AFIX 0 C03R 1 0.533796 0.895146 0.543577 11.00000 0.06405 0.11787 = 0.06128 -0.01610 0.01425 -0.00397 C03S 1 0.444675 1.039422 0.339566 11.00000 0.07098 0.08441 = 0.06047 -0.01905 0.02846 -0.01341 AFIX 23 H03G 2 0.442698 1.056866 0.360018 11.00000 -1.20000 H03H 2 0.430395 1.013749 0.337918 11.00000 -1.20000 AFIX 0 C03T 1 0.514314 1.057883 0.371716 11.00000 0.08869 0.10219 = 0.07117 -0.03127 0.03651 -0.03353 AFIX 43 H03T 2 0.506824 1.083753 0.377719 11.00000 -1.20000 AFIX 0 C03U 1 0.315441 0.641731 0.123723 11.00000 0.05133 0.12623 = 0.05559 0.00327 0.01325 0.01520 AFIX 43 H03U 2 0.296189 0.661627 0.110905 11.00000 -1.20000 AFIX 0 C03V 1 0.307224 0.938552 0.139920 11.00000 0.05552 0.08593 = 0.07925 -0.00632 0.00321 -0.00632 AFIX 43 H03V 2 0.289171 0.917401 0.127598 11.00000 -1.20000 AFIX 0 C03W 1 0.563403 1.012562 0.374585 11.00000 0.06288 0.11762 = 0.05831 -0.01573 0.01876 -0.03107 AFIX 43 H03W 2 0.589608 1.007110 0.381805 11.00000 -1.20000 AFIX 0 C03X 1 0.375887 0.441078 0.213750 11.00000 0.05937 0.09405 = 0.08446 -0.00877 0.01883 -0.01667 AFIX 43 H03X 2 0.368087 0.415592 0.220168 11.00000 -1.20000 AFIX 0 C03Y 1 0.567891 0.560703 0.450567 11.00000 0.06677 0.10752 = 0.05368 0.00599 0.00475 -0.01976 AFIX 43 H03Y 2 0.575376 0.581560 0.469966 11.00000 -1.20000 AFIX 0 C03Z 1 0.563302 0.491413 0.433823 11.00000 0.06418 0.09936 = 0.06688 0.02400 0.00072 -0.01510 AFIX 43 H03Z 2 0.567425 0.463442 0.441675 11.00000 -1.20000 AFIX 0 C040 1 0.555861 0.692968 0.479235 11.00000 0.06252 0.10106 = 0.07233 -0.01819 0.00094 0.00132 C041 1 0.504787 0.398132 0.345332 11.00000 0.08177 0.07615 = 0.09164 0.01913 0.00015 0.00611 AFIX 43 H041 2 0.528789 0.384773 0.357754 11.00000 -1.20000 AFIX 0 C042 1 0.403241 0.669281 0.480404 11.00000 0.10144 0.10248 = 0.05395 0.01341 0.03084 0.02205 C043 1 0.343593 0.603462 0.392480 11.00000 0.07299 0.07616 = 0.06856 0.00973 0.02902 0.00118 AFIX 23 H04A 2 0.351450 0.590686 0.373368 11.00000 -1.20000 H04B 2 0.340412 0.581259 0.408689 11.00000 -1.20000 AFIX 0 C044 1 0.437629 0.394652 0.306050 11.00000 0.08744 0.08687 = 0.08521 0.01545 -0.00161 -0.01723 AFIX 43 H044 2 0.415188 0.379231 0.291514 11.00000 -1.20000 AFIX 0 C045 1 0.564056 0.663804 0.457050 11.00000 0.05287 0.10152 = 0.06159 -0.00087 0.00333 -0.00309 AFIX 43 H045 2 0.589640 0.654548 0.466115 11.00000 -1.20000 AFIX 0 O046 4 0.394598 0.500595 0.374303 11.00000 0.20748 0.12351 = 0.15951 0.01679 0.10316 -0.02803 C047 1 0.574462 0.520168 0.462456 11.00000 0.08877 0.10549 = 0.05290 0.01761 -0.00125 -0.02466 C048 1 0.427946 1.104203 0.298862 11.00000 0.08535 0.07577 = 0.09431 -0.01647 0.03268 -0.01136 AFIX 43 H048 2 0.438781 1.119417 0.322526 11.00000 -1.20000 AFIX 0 C049 1 0.369902 0.447664 0.175014 11.00000 0.06426 0.10217 = 0.07508 -0.01568 0.01295 -0.01502 C04A 1 0.585720 0.855355 0.440849 11.00000 0.04828 0.13512 = 0.05583 -0.00020 0.01466 0.00404 AFIX 43 H04C 2 0.593901 0.836238 0.461809 11.00000 -1.20000 AFIX 0 C04B 1 0.322585 1.009735 0.151602 11.00000 0.07418 0.07224 = 0.09426 0.00709 0.00742 0.00581 AFIX 43 H04D 2 0.314928 1.037641 0.146369 11.00000 -1.20000 AFIX 0 C04C 1 0.553139 1.050320 0.383383 11.00000 0.06833 0.12201 = 0.07109 -0.02293 0.02494 -0.03862 C04D 1 0.194332 0.811895 0.257948 11.00000 0.04239 0.10224 = 0.10484 -0.00330 0.01762 -0.00286 C04E 1 0.172809 0.853848 0.246379 11.00000 0.05077 0.12854 = 0.16668 0.01015 0.02131 0.02601 AFIX 137 H04E 2 0.170031 0.861991 0.220392 11.00000 -1.50000 H04F 2 0.187373 0.874857 0.265488 11.00000 -1.50000 H04G 2 0.147523 0.851007 0.246002 11.00000 -1.50000 AFIX 0 C04F 1 0.178134 0.783521 0.223348 11.00000 0.04163 0.12362 = 0.13867 -0.00670 0.01414 -0.00842 AFIX 137 H04H 2 0.151231 0.778123 0.216766 11.00000 -1.50000 H04I 2 0.192331 0.757593 0.229742 11.00000 -1.50000 H04J 2 0.180282 0.796349 0.200981 11.00000 -1.50000 AFIX 0 C04G 1 0.612248 0.882345 0.438761 11.00000 0.04524 0.15053 = 0.05704 -0.00013 0.00775 -0.00110 C04H 1 0.399829 1.102055 0.229166 11.00000 0.07139 0.06403 = 0.09528 0.00435 0.01416 -0.00550 AFIX 43 H04K 2 0.390908 1.116096 0.204874 11.00000 -1.20000 AFIX 0 C04I 1 0.572688 0.908000 0.546437 11.00000 0.07310 0.17148 = 0.07307 -0.03534 0.01181 -0.01857 AFIX 137 H04L 2 0.588667 0.883597 0.550209 11.00000 -1.50000 H04M 2 0.584972 0.926672 0.568641 11.00000 -1.50000 H04N 2 0.569414 0.921991 0.522299 11.00000 -1.50000 AFIX 0 C04J 1 0.326897 0.616156 0.101357 11.00000 0.05517 0.14098 = 0.05489 -0.00677 0.01027 0.01751 C04K 1 0.414528 1.124579 0.264040 11.00000 0.09491 0.07299 = 0.09324 -0.01005 0.01798 -0.00810 C26 1 0.287809 0.840807 0.464071 11.00000 0.07312 0.16326 = 0.07010 0.00136 0.03720 0.01210 C04M 1 0.511625 0.934545 0.543280 11.00000 0.08347 0.09676 = 0.08157 -0.01064 0.01750 -0.00429 AFIX 137 H04O 2 0.508429 0.951416 0.520660 11.00000 -1.50000 H04P 2 0.525843 0.950101 0.567341 11.00000 -1.50000 H04Q 2 0.486514 0.927156 0.541649 11.00000 -1.50000 AFIX 0 O04N 4 0.393610 0.976942 0.391709 11.00000 0.23780 0.16163 = 0.23075 -0.00478 0.18338 0.03356 C04O 1 0.296109 0.978754 0.132239 11.00000 0.06088 0.08498 = 0.10973 -0.00592 -0.01416 0.00232 C04P 1 0.249216 0.784902 0.099037 11.00000 0.10669 0.12356 = 0.07093 0.01451 -0.01678 -0.04400 C04R 1 0.539051 0.868116 0.579491 11.00000 0.09820 0.13150 = 0.05157 -0.01867 0.00045 0.01671 AFIX 137 H04R 2 0.514148 0.863141 0.579474 11.00000 -1.50000 H04S 2 0.555663 0.882383 0.603598 11.00000 -1.50000 H04T 2 0.550644 0.841829 0.577981 11.00000 -1.50000 AFIX 0 C04S 1 0.471539 0.374167 0.324624 11.00000 0.09893 0.07205 = 0.09521 0.00301 -0.00160 -0.00872 C04T 1 0.351472 0.413520 0.144662 11.00000 0.10678 0.10464 = 0.09427 -0.02486 0.01501 -0.03185 C04U 1 0.404387 0.678549 0.521165 11.00000 0.13932 0.15407 = 0.05150 0.00474 0.04075 0.00518 C04V 1 0.345020 0.426999 0.103444 11.00000 0.13725 0.19301 = 0.09044 -0.07294 0.02965 -0.07189 AFIX 137 H04U 2 0.327163 0.450147 0.095059 11.00000 -1.50000 H04V 2 0.334408 0.404033 0.085247 11.00000 -1.50000 H04W 2 0.369372 0.435418 0.103726 11.00000 -1.50000 AFIX 0 C35 1 0.221792 0.663302 0.389696 11.00000 0.10133 0.16697 = 0.10221 -0.00382 0.06979 0.00608 C9 1 0.182998 0.630998 0.145802 11.00000 0.05337 0.19212 = 0.08702 -0.03063 0.00970 -0.02441 C04Y 1 0.188628 0.792754 0.291745 11.00000 0.07763 0.12372 = 0.14300 -0.00545 0.05925 -0.01291 AFIX 137 H04X 2 0.197687 0.811809 0.313911 11.00000 -1.50000 H04Y 2 0.203059 0.767034 0.299570 11.00000 -1.50000 H 2 0.161469 0.787107 0.283496 11.00000 -1.50000 AFIX 0 C04Z 1 0.624363 1.068126 0.417541 11.00000 0.08358 0.18822 = 0.13777 -0.05864 0.04210 -0.05848 AFIX 137 H04Z 2 0.629317 1.045502 0.436152 11.00000 -1.50000 HA 2 0.642546 1.090408 0.429922 11.00000 -1.50000 HB 2 0.627262 1.058304 0.394516 11.00000 -1.50000 AFIX 0 C050 1 0.582780 1.084359 0.404817 11.00000 0.10192 0.15782 = 0.11400 -0.06521 0.05201 -0.07000 C32 1 0.226758 0.817364 0.072782 11.00000 0.11279 0.16574 = 0.08949 0.03953 -0.03191 -0.04159 AFIX 137 H32A 2 0.217155 0.835980 0.086837 11.00000 -1.50000 H32B 2 0.205220 0.805200 0.050567 11.00000 -1.50000 H32C 2 0.242791 0.832750 0.063281 11.00000 -1.50000 AFIX 0 C2 1 0.587420 0.710581 0.517090 11.00000 0.07967 0.17477 = 0.09305 -0.05205 -0.00815 -0.00300 C055 1 0.308395 0.616855 0.056523 11.00000 0.08396 0.22082 = 0.06049 -0.02850 0.00207 0.05836 C056 1 0.413010 0.533318 0.375731 11.00000 0.14677 0.11976 = 0.12919 -0.00533 0.08656 -0.02627 C057 1 0.455113 0.942405 0.416794 11.00000 0.14044 0.14574 = 0.07352 -0.01193 0.04150 0.01585 AFIX 43 H057 2 0.463030 0.944447 0.444188 11.00000 -1.20000 AFIX 0 C058 1 0.474123 0.326504 0.320603 11.00000 0.11951 0.08581 = 0.14269 0.02265 -0.02226 -0.00515 C059 1 0.418725 0.956555 0.385844 11.00000 0.18332 0.10539 = 0.15338 -0.00571 0.13098 0.01353 C10 1 0.335981 0.616367 0.040007 11.00000 0.09682 0.26265 = 0.07753 0.04287 0.03280 0.05286 AFIX 137 H10A 2 0.353874 0.639239 0.050796 11.00000 -1.50000 H10B 2 0.322631 0.619184 0.011544 11.00000 -1.50000 H10C 2 0.350030 0.590349 0.046551 11.00000 -1.50000 AFIX 0 C05B 1 0.452256 0.541940 0.406989 11.00000 0.11621 0.11034 = 0.10383 0.03092 0.03730 0.00759 AFIX 43 H05B 2 0.468126 0.523426 0.426611 11.00000 -1.20000 AFIX 0 C11 1 0.278628 0.649113 0.039764 11.00000 0.09155 0.19467 = 0.06130 -0.00474 -0.00461 0.03901 AFIX 137 H11A 2 0.256218 0.641488 0.043904 11.00000 -1.50000 H11B 2 0.271349 0.651699 0.011691 11.00000 -1.50000 H11C 2 0.288701 0.675409 0.052652 11.00000 -1.50000 AFIX 0 C05D 1 0.653996 0.882034 0.469707 11.00000 0.04144 0.20842 = 0.08110 0.02310 0.00385 -0.01024 C42 1 0.254530 0.816177 0.437682 11.00000 0.09089 0.18587 = 0.13973 0.02330 0.06022 -0.01851 AFIX 137 H42A 2 0.237081 0.833678 0.416515 11.00000 -1.50000 H42B 2 0.241224 0.805105 0.452489 11.00000 -1.50000 H42C 2 0.263312 0.793488 0.426617 11.00000 -1.50000 AFIX 0 C41 1 0.275824 0.881377 0.471457 11.00000 0.13283 0.18807 = 0.13885 -0.01148 0.08840 0.03077 AFIX 137 H41A 2 0.295951 0.893155 0.495126 11.00000 -1.50000 H41B 2 0.252365 0.878624 0.474996 11.00000 -1.50000 H41C 2 0.271149 0.899461 0.449183 11.00000 -1.50000 AFIX 0 C37 1 0.419247 1.170543 0.261716 11.00000 0.20986 0.06602 = 0.19939 -0.01747 0.06378 -0.01015 C29 1 0.615669 0.541361 0.531138 11.00000 0.16548 0.16953 = 0.05397 0.00654 -0.01518 -0.01799 AFIX 137 H29A 2 0.595928 0.561050 0.529455 11.00000 -1.50000 H29B 2 0.634128 0.554960 0.523747 11.00000 -1.50000 H29C 2 0.628762 0.531099 0.557975 11.00000 -1.50000 AFIX 0 C6 1 0.598095 0.507102 0.504708 11.00000 0.17172 0.14719 = 0.08259 0.03826 -0.00656 -0.03191 C20 1 0.254896 0.988245 0.102280 11.00000 0.08800 0.11558 = 0.16721 0.00313 -0.02589 0.02236 C17 1 0.429889 0.713038 0.541355 11.00000 0.26871 0.14616 = 0.08222 -0.02384 0.08934 -0.01999 AFIX 137 H17A 2 0.456202 0.705804 0.546818 11.00000 -1.50000 H17B 2 0.428214 0.718720 0.565970 11.00000 -1.50000 H17C 2 0.422193 0.737503 0.524692 11.00000 -1.50000 AFIX 0 C18 1 0.414569 0.640401 0.545167 11.00000 0.28024 0.14201 = 0.06819 0.01339 0.07495 0.01228 AFIX 137 H18A 2 0.400164 0.617198 0.529149 11.00000 -1.50000 H18B 2 0.408296 0.643785 0.567442 11.00000 -1.50000 H18C 2 0.441949 0.635114 0.554704 11.00000 -1.50000 AFIX 0 C33 1 0.582753 0.469496 0.514678 11.00000 0.19453 0.13831 = 0.06949 0.03932 0.02993 -0.01081 AFIX 3 H33A 2 0.602823 0.456296 0.537448 11.00000 -1.50000 H33B 2 0.575013 0.451186 0.492008 11.00000 -1.50000 H33C 2 0.560723 0.475226 0.520118 11.00000 -1.50000 AFIX 0 C40 1 0.306515 0.818492 0.502459 11.00000 0.12820 0.28180 = 0.12530 0.04864 0.08929 0.02608 AFIX 3 H40A 2 0.286775 0.810032 0.510599 11.00000 -1.50000 H40B 2 0.324705 0.836762 0.522269 11.00000 -1.50000 H40C 2 0.319945 0.794152 0.499569 11.00000 -1.50000 AFIX 0 C30 1 0.225656 0.752316 0.105339 11.00000 0.16395 0.18823 = 0.09732 0.03966 -0.03006 -0.10828 AFIX 137 H30A 2 0.241321 0.727793 0.116075 11.00000 -1.50000 H30B 2 0.204243 0.745462 0.080380 11.00000 -1.50000 H30C 2 0.215862 0.762196 0.123718 11.00000 -1.50000 AFIX 0 C05U 1 0.313756 0.400449 0.144143 11.00000 0.15449 0.21952 = 0.13880 -0.07252 0.04882 -0.12367 AFIX 137 H05A 2 0.293147 0.405487 0.118155 11.00000 -1.50000 H05C 2 0.309059 0.416297 0.163632 11.00000 -1.50000 H05D 2 0.314694 0.371119 0.150306 11.00000 -1.50000 AFIX 0 PART 1 C15 1 0.238514 0.639539 0.432411 51.00000 0.12499 0.17865 = 0.11508 -0.00407 0.06884 0.00932 AFIX 137 H15A 2 0.263041 0.626699 0.437540 51.00000 -1.50000 H15B 2 0.220367 0.618374 0.431925 51.00000 -1.50000 H15C 2 0.242038 0.659469 0.453066 51.00000 -1.50000 AFIX 0 PART 0 C05X 1 0.577451 1.117858 0.373679 11.00000 0.17348 0.13666 = 0.22027 -0.07242 0.10318 -0.08029 AFIX 137 H05E 2 0.573745 1.104688 0.349047 11.00000 -1.50000 H05F 2 0.600167 1.135366 0.382827 11.00000 -1.50000 H05G 2 0.555082 1.134646 0.369525 11.00000 -1.50000 AFIX 0 C4 1 0.612092 0.678837 0.540778 11.00000 0.12068 0.18598 = 0.09263 -0.00411 -0.03492 -0.00896 AFIX 137 H4A 2 0.598050 0.652840 0.535654 11.00000 -1.50000 H4B 2 0.621165 0.686066 0.568428 11.00000 -1.50000 H4C 2 0.633937 0.675893 0.534452 11.00000 -1.50000 AFIX 0 C062 1 0.378782 0.377543 0.156529 11.00000 0.25467 0.09074 = 0.15876 -0.05113 0.04160 -0.01931 AFIX 137 H06A 2 0.404468 0.387233 0.161948 11.00000 -1.50000 H06B 2 0.370498 0.357382 0.135277 11.00000 -1.50000 H06C 2 0.379070 0.364709 0.180049 11.00000 -1.50000 AFIX 0 C065 1 0.451208 0.314872 0.279029 11.00000 0.20416 0.08512 = 0.17308 -0.01710 -0.00901 0.01516 AFIX 137 H06D 2 0.424364 0.321750 0.271327 11.00000 -1.50000 H06E 2 0.453625 0.285282 0.275906 11.00000 -1.50000 H06F 2 0.460542 0.329923 0.262468 11.00000 -1.50000 AFIX 0 PART 1 C24 1 0.679674 0.907235 0.458091 21.00000 0.03691 0.13820 = 0.08305 0.00656 0.00344 -0.01295 AFIX 137 H24A 2 0.674489 0.936463 0.459713 21.00000 -1.50000 H24B 2 0.675038 0.900437 0.431226 21.00000 -1.50000 H24C 2 0.706320 0.901316 0.475725 21.00000 -1.50000 AFIX 0 PART 0 C068 1 0.513525 0.311445 0.336699 11.00000 0.17507 0.09690 = 0.20772 -0.00416 -0.02191 -0.01349 AFIX 137 H06G 2 0.525731 0.320891 0.320263 11.00000 -1.50000 H06H 2 0.513523 0.281352 0.337298 11.00000 -1.50000 H06I 2 0.527647 0.322031 0.363291 11.00000 -1.50000 AFIX 0 C3 1 0.613735 0.736382 0.505489 11.00000 0.13212 0.16337 = 0.14209 -0.01380 -0.02459 -0.04584 AFIX 137 H3A 2 0.620733 0.720671 0.487478 11.00000 -1.50000 H3B 2 0.636822 0.743425 0.528902 11.00000 -1.50000 H3C 2 0.600552 0.761622 0.492636 11.00000 -1.50000 AFIX 0 PART 1 C14 1 0.186260 0.637389 0.369461 51.00000 0.11082 0.14794 = 0.19777 -0.00721 0.11504 -0.02744 AFIX 137 H14A 2 0.173514 0.644966 0.341779 51.00000 -1.50000 H14B 2 0.168930 0.642150 0.381714 51.00000 -1.50000 H14C 2 0.193347 0.608286 0.371799 51.00000 -1.50000 AFIX 0 PART 0 C21 1 0.232606 0.952549 0.082058 11.00000 0.08943 0.13235 = 0.19664 -0.01702 -0.04691 0.00878 AFIX 137 H21A 2 0.248700 0.933704 0.075538 11.00000 -1.50000 H21B 2 0.211002 0.961387 0.058013 11.00000 -1.50000 H21C 2 0.223104 0.938517 0.099002 11.00000 -1.50000 AFIX 0 C06E 1 0.453920 0.308910 0.342783 11.00000 0.28926 0.14561 = 0.22746 0.06046 0.08100 -0.06029 AFIX 137 H06J 2 0.470913 0.309303 0.370786 11.00000 -1.50000 H06K 2 0.446415 0.280538 0.334343 11.00000 -1.50000 H06L 2 0.431129 0.325306 0.337824 11.00000 -1.50000 AFIX 0 C28 1 0.156723 0.613142 0.162002 11.00000 0.09259 0.23713 = 0.11318 -0.03306 0.01745 -0.05983 AFIX 137 H28A 2 0.133287 0.603292 0.140430 11.00000 -1.50000 H28B 2 0.150390 0.634380 0.176582 11.00000 -1.50000 H28C 2 0.169487 0.590197 0.179478 11.00000 -1.50000 AFIX 0 C31 1 0.270838 0.765393 0.075972 11.00000 0.19515 0.16589 = 0.10193 -0.04354 0.03679 -0.06360 AFIX 137 H31A 2 0.295827 0.778517 0.084315 11.00000 -1.50000 H31B 2 0.255813 0.769698 0.047873 11.00000 -1.50000 H31C 2 0.274271 0.735876 0.081436 11.00000 -1.50000 AFIX 0 C7 1 0.187265 0.598772 0.119731 11.00000 0.09656 0.22810 = 0.14254 -0.08139 0.00567 -0.02812 AFIX 137 H7A 2 0.189274 0.571684 0.131739 11.00000 -1.50000 H7B 2 0.210342 0.604220 0.116062 11.00000 -1.50000 H7C 2 0.164970 0.599332 0.094338 11.00000 -1.50000 AFIX 0 C25 1 0.578747 1.100993 0.438189 11.00000 0.15557 0.27946 = 0.20682 -0.16971 0.11021 -0.13521 AFIX 137 H25A 2 0.554143 1.115078 0.429382 11.00000 -1.50000 H25B 2 0.599415 1.120551 0.451828 11.00000 -1.50000 H25C 2 0.579946 1.078635 0.455998 11.00000 -1.50000 AFIX 0 C34 1 0.634877 0.483353 0.508299 11.00000 0.18273 0.18617 = 0.13612 0.04161 -0.03570 -0.01436 AFIX 3 H34A 2 0.649287 0.501133 0.498559 11.00000 -1.50000 H34B 2 0.650857 0.476243 0.535619 11.00000 -1.50000 H34C 2 0.627377 0.458203 0.492589 11.00000 -1.50000 AFIX 0 PART 1 C13 1 0.214563 0.705939 0.392050 51.00000 0.17566 0.16603 = 0.18246 -0.06422 0.12711 -0.03059 AFIX 137 H13A 2 0.232748 0.716788 0.417334 51.00000 -1.50000 H13B 2 0.188529 0.709571 0.389473 51.00000 -1.50000 H13C 2 0.217448 0.720748 0.370961 51.00000 -1.50000 AFIX 0 PART 0 C16 1 0.365669 0.696191 0.515298 11.00000 0.22466 0.30137 = 0.14666 -0.04444 0.11172 0.06043 AFIX 137 H16A 2 0.357519 0.716934 0.494556 11.00000 -1.50000 H16B 2 0.367987 0.708863 0.539678 11.00000 -1.50000 H16C 2 0.346762 0.674051 0.507910 11.00000 -1.50000 AFIX 0 PART 1 C22 1 0.655869 0.886654 0.509364 21.00000 0.08100 0.15084 = 0.07028 0.00643 -0.00035 -0.02302 AFIX 137 H22A 2 0.682163 0.882394 0.528890 21.00000 -1.50000 H22B 2 0.639180 0.866294 0.513176 21.00000 -1.50000 H22C 2 0.647503 0.914332 0.512274 21.00000 -1.50000 AFIX 0 PART 0 C19 1 0.237488 1.018479 0.116466 11.00000 0.08958 0.15792 = 0.22961 -0.03853 -0.02639 0.03833 AFIX 137 H19A 2 0.219747 1.034948 0.094553 11.00000 -1.50000 H19B 2 0.257196 1.036371 0.135130 11.00000 -1.50000 H19C 2 0.223537 1.004931 0.129480 11.00000 -1.50000 AFIX 0 C12 1 0.286616 0.574593 0.041038 11.00000 0.19901 0.22325 = 0.09285 -0.02349 -0.01254 -0.02473 AFIX 137 H12A 2 0.298880 0.553017 0.060447 11.00000 -1.50000 H12B 2 0.287567 0.567176 0.016407 11.00000 -1.50000 H12C 2 0.259974 0.577529 0.036714 11.00000 -1.50000 AFIX 0 C8 1 0.163607 0.666435 0.121027 11.00000 0.11664 0.20523 = 0.18050 0.02245 -0.05773 -0.03262 AFIX 137 H8A 2 0.139597 0.657366 0.099767 11.00000 -1.50000 H8B 2 0.180049 0.678372 0.110032 11.00000 -1.50000 H8C 2 0.158281 0.687129 0.136808 11.00000 -1.50000 AFIX 0 C44 1 0.258741 1.011120 0.067753 11.00000 0.14465 0.17104 = 0.17518 0.03893 -0.04897 0.00480 AFIX 137 H44A 2 0.254577 0.991615 0.046604 11.00000 -1.50000 H44B 2 0.284349 1.022949 0.077012 11.00000 -1.50000 H44C 2 0.239701 1.033100 0.058052 11.00000 -1.50000 AFIX 0 PART 1 C23 1 0.669566 0.838824 0.466916 21.00000 0.05419 0.14230 = 0.15112 0.00102 -0.00038 0.02674 AFIX 137 H23A 2 0.660583 0.831119 0.439387 21.00000 -1.50000 H23B 2 0.660435 0.818710 0.480188 21.00000 -1.50000 H23C 2 0.697508 0.839368 0.479413 21.00000 -1.50000 AFIX 0 PART 2 C22A 1 0.659185 0.921965 0.494623 -21.00000 0.10157 0.18760 = 0.13466 -0.04790 -0.00087 -0.00483 AFIX 137 H22D 2 0.683897 0.921085 0.517547 -21.00000 -1.50000 H22E 2 0.638710 0.923686 0.503160 -21.00000 -1.50000 H22F 2 0.658192 0.946081 0.478736 -21.00000 -1.50000 AFIX 0 C24A 1 0.680322 0.879207 0.451542 -21.00000 0.08805 0.19725 = 0.11374 0.00194 0.04753 0.01875 AFIX 137 H24D 2 0.676935 0.903104 0.434641 -21.00000 -1.50000 H24E 2 0.675109 0.854047 0.435897 -21.00000 -1.50000 H24F 2 0.706598 0.878573 0.471893 -21.00000 -1.50000 AFIX 0 C23A 1 0.661598 0.854532 0.503973 -21.00000 0.06312 0.18194 = 0.10181 0.02957 0.00294 -0.01572 AFIX 137 H23D 2 0.658214 0.825822 0.495373 -21.00000 -1.50000 H23E 2 0.643748 0.861087 0.515211 -21.00000 -1.50000 H23F 2 0.687802 0.858702 0.523744 -21.00000 -1.50000 AFIX 0 O6A 4 0.361461 0.598212 0.215895 -31.00000 0.06860 0.10368 = 0.06688 0.00353 0.02575 0.03278 O1A 4 0.345029 0.865676 0.233268 -41.00000 0.06404 0.08103 = 0.04324 -0.00827 0.00939 -0.00862 O4 4 0.426623 0.638826 0.252849 11.00000 0.17259 0.15855 = 0.16072 0.02470 0.07370 0.01659 O5 4 0.412764 0.826547 0.267738 11.00000 0.19863 0.17829 = 0.22209 0.02510 0.05081 0.02136 C5 1 0.216122 0.627558 0.411039 -51.00000 0.12145 0.17383 = 0.12509 -0.00807 0.07253 0.00526 AFIX 137 H5A 2 0.203244 0.605460 0.392477 -51.00000 -1.50000 H5B 2 0.200446 0.635863 0.424332 -51.00000 -1.50000 H5C 2 0.240939 0.617787 0.430378 -51.00000 -1.50000 AFIX 0 C15A 1 0.250320 0.683760 0.433135 -51.00000 0.10832 0.15907 = 0.07413 -0.02198 0.06084 -0.00365 AFIX 137 H15D 2 0.267488 0.662533 0.449841 -51.00000 -1.50000 H15E 2 0.234758 0.694680 0.445616 -51.00000 -1.50000 H15F 2 0.265380 0.706019 0.429322 -51.00000 -1.50000 AFIX 0 C27 1 0.198980 0.700857 0.373803 -51.00000 0.11402 0.17004 = 0.11141 -0.02531 0.07976 0.01094 AFIX 3 H27A 2 0.202530 0.730667 0.376503 -51.00000 -1.50000 H27B 2 0.180720 0.692307 0.383933 -51.00000 -1.50000 H27C 2 0.189170 0.693297 0.346173 -51.00000 -1.50000 AFIX 0 PART 0 C36 1 0.416223 1.188567 0.225115 11.00000 0.23719 0.07778 = 0.21890 0.00483 0.07058 -0.03912 AFIX 3 H36A 2 0.422423 1.217887 0.228805 11.00000 -1.50000 H36B 2 0.390643 1.184987 0.203915 11.00000 -1.50000 H36C 2 0.434883 1.174357 0.218455 11.00000 -1.50000 AFIX 0 C38 1 0.461822 1.184074 0.288091 11.00000 0.20746 0.11403 = 0.24192 -0.00498 0.04366 -0.04031 AFIX 3 H38A 2 0.468762 1.204664 0.273451 11.00000 -1.50000 H38B 2 0.478952 1.160434 0.293711 11.00000 -1.50000 H38C 2 0.464092 1.196084 0.312751 11.00000 -1.50000 AFIX 0 C39 1 0.395056 1.192632 0.274574 11.00000 0.24640 0.12755 = 0.26628 0.00585 0.08960 0.00928 AFIX 137 H39A 2 0.399471 1.222174 0.273700 11.00000 -1.50000 H39B 2 0.400705 1.184576 0.301423 11.00000 -1.50000 H39C 2 0.368352 1.186342 0.257446 11.00000 -1.50000 AFIX 0 N44 3 0.281750 0.763523 0.358882 11.00000 0.14563 0.19034 = 0.22897 0.01430 0.03646 0.01499 C45 1 0.329672 0.736712 0.418793 11.00000 0.17486 0.13915 = 0.12745 -0.00811 0.07051 -0.01421 AFIX 137 H45A 2 0.354937 0.747093 0.423372 11.00000 -1.50000 H45B 2 0.329159 0.706778 0.415884 11.00000 -1.50000 H45C 2 0.324241 0.743922 0.441007 11.00000 -1.50000 AFIX 0 C43 1 0.302144 0.754297 0.384767 11.00000 0.19131 0.19133 = 0.20846 -0.02671 0.11087 -0.01871 C1 1 0.571992 0.741538 0.535764 11.00000 0.13852 0.24357 = 0.13805 -0.09474 -0.02373 -0.00136 AFIX 137 H1A 2 0.555609 0.761012 0.515948 11.00000 -1.50000 H1B 2 0.593177 0.756386 0.556118 11.00000 -1.50000 H1C 2 0.557088 0.727490 0.547457 11.00000 -1.50000 AFIX 0 HKLF 4 REM 1_a.res in C2/c REM wR2 = 0.2729, GooF = S = 1.096, Restrained GooF = 1.144 for all data REM R1 = 0.0810 for 27109 Fo > 4sig(Fo) and 0.0926 for all 35703 data REM 2225 parameters refined using 375 restraints END WGHT 0.1838 21.6577 REM Highest difference peak 0.829, deepest hole -0.660, 1-sigma level 0.075 Q1 1 0.4272 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