# Supplementary Information (SI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2024 ####################################################################### # # 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_2a _database_code_depnum_ccdc_archive 'CCDC 2348805' loop_ _audit_author_name _audit_author_address 'Weikang Wu' ;Anhui Normal University China ; _audit_update_record ; 2024-05-29 deposited with the CCDC. 2024-11-12 downloaded from the CCDC. ; _audit_creation_date 2024-04-16 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C60 H83 Lu N6 Si, 0.5(C7 H8)' _chemical_formula_sum 'C63.50 H87 Lu N6 Si' _chemical_formula_weight 1137.45 _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 0.0033 0.0016 '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' Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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 triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.4249(7) _cell_length_b 13.4551(7) _cell_length_c 18.9550(10) _cell_angle_alpha 73.0950(10) _cell_angle_beta 84.8970(10) _cell_angle_gamma 70.2030(10) _cell_volume 3082.2(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9954 _cell_measurement_temperature 300 _cell_measurement_theta_max 23.25 _cell_measurement_theta_min 2.25 _shelx_estimated_absorpt_T_max 0.743 _shelx_estimated_absorpt_T_min 0.722 _exptl_absorpt_coefficient_mu 1.662 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.4418 _exptl_absorpt_correction_type none _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1047 before and 0.0496 after correction. The Ratio of minimum to maximum transmission is 0.5925. The \l/2 correction factor is Not present.' _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.226 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1190 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.19 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0494 _diffrn_reflns_av_unetI/netI 0.0713 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 36378 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.502 _diffrn_reflns_theta_min 1.123 _diffrn_ambient_temperature 300 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 10270 _reflns_number_total 13993 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _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 v8.37A (Bruker, 2015)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _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 1.306 _refine_diff_density_min -0.653 _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 818 _refine_ls_number_reflns 13993 _refine_ls_number_restraints 628 _refine_ls_R_factor_all 0.0775 _refine_ls_R_factor_gt 0.0490 _refine_ls_restrained_S_all 0.999 _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^)+(0.0577P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1023 _refine_ls_wR_factor_ref 0.1120 _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 C61-C66 = C61-C62 = C65-C64 1.39 with sigma of 0.02 C67-C61 1.5 with sigma of 0.01 C66-C65 = C64-C63 = C63-C62 1.38 with sigma of 0.02 C67-C66 = C67-C62 2.52 with sigma of 0.04 C61-C65 2.42 with sigma of 0.04 C61-C63 2.41 with sigma of 0.04 C66-C64 2.39 with sigma of 0.04 C65-C63 = C64-C62 2.4 with sigma of 0.04 Si1-C57 \\sim Si1A-C57 with sigma of 0.02 C67-C62 \\sim C67-C66 with sigma of 0.04 Si1A-C59A \\sim Si1-C59 \\sim Si1-C60 \\sim Si1A-C60A \\sim Si1-C58 \\sim Si1A-C58A with sigma of 0.02 Si1-C58 \\sim Si1A-C58A with sigma of 0.02 Si1A-C59A \\sim Si1-C59 with sigma of 0.02 Si1A-C60A \\sim Si1-C60 with sigma of 0.02 C61-C66 \\sim C66-C65 \\sim C65-C64 \\sim C64-C63 \\sim C63-C62 \\sim C62-C61 with sigma of 0.02 C61-C63 \\sim C61-C65 \\sim C62-C64 \\sim C66-C62 \\sim C65-C63 \\sim C66-C64 with sigma of 0.04 N2-C15A \\sim N2-C15 \\sim N2-C11A \\sim N2-C11 with sigma of 0.02 N5-C39A \\sim N5-C39 \\sim N5-C43A \\sim N5-C43 with sigma of 0.02 3. Restrained planarity C61, C62, C63, C64, C65, C66, C67 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C57 \\sim Si1 \\sim C58 \\sim C60 \\sim Si1A \\sim C58A \\sim C60A \\sim C59 \\sim C59A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N5 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C67) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 5. Rigid body (RIGU) restrains C61, C62, C63, C64, C65, C66, C67 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Same fragment restrains {C57, Si1A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C57, Si1, C58, C59, C60} {N5, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N5, C39, C40, C41, C42, C43} {N2, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N2, C11, C12, C13, C14, C15} 7. Others Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)= Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)= Sof(H15D)=1-FVAR(1) Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)= Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1) Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)= Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)= Sof(H43D)=1-FVAR(2) Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)= Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(2) Sof(Si1A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)= Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(3) Sof(Si1)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)= Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(3) Fixed Sof: C61(0.5) C62(0.5) H62(0.5) C63(0.5) H63(0.5) C64(0.5) H64(0.5) C65(0.5) H65(0.5) C66(0.5) H66(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5) Fixed X: C67(0.42342) 8.a Riding coordinates: C58A(H58D,H58E,H58F) 8.b Ternary CH refined with riding coordinates: C23(H23), C26(H26), C51(H51), C54(H54) 8.c Secondary CH2 refined with riding coordinates: C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A, H15B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C9(H9A,H9B), C10(H10A,H10B), C37(H37A,H37B), C38(H38A,H38B), C57(H57A,H57B), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C, H14D), C15A(H15C,H15D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C,H42D), C43A(H43C,H43D) 8.d Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C19(H19), C20(H20), C21(H21), C32(H32), C33(H33), C34(H34), C35(H35), C44(H44), C47(H47), C48(H48), C49(H49), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66) 8.e Idealised Me refined as rotating group: C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B, H28C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A, H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C67(H67A,H67B,H67C) ; _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 Lu1 Lu 0.69500(2) 0.73412(2) 0.73798(2) 0.04330(7) Uani 1 1 d . . . . . N1 N 0.6299(3) 0.7940(3) 0.91555(19) 0.0451(8) Uani 1 1 d . . . . . N2 N 0.3338(3) 0.8912(3) 0.9068(2) 0.0632(11) Uani 1 1 d D U . . . C11 C 0.2961(9) 1.0002(9) 0.9161(9) 0.078(3) Uani 0.537(15) 1 d D U P A 1 H11A H 0.346312 1.037906 0.894494 0.094 Uiso 0.537(15) 1 calc R U P A 1 H11B H 0.291565 0.995224 0.968261 0.094 Uiso 0.537(15) 1 calc R U P A 1 C12 C 0.1875(9) 1.0668(10) 0.8798(10) 0.094(3) Uani 0.537(15) 1 d D U P A 1 H12A H 0.162400 1.137256 0.890821 0.113 Uiso 0.537(15) 1 calc R U P A 1 H12B H 0.194270 1.080755 0.826767 0.113 Uiso 0.537(15) 1 calc R U P A 1 C13 C 0.1085(10) 1.0094(10) 0.9056(10) 0.095(3) Uani 0.537(15) 1 d D U P A 1 H13A H 0.047478 1.045228 0.872720 0.114 Uiso 0.537(15) 1 calc R U P A 1 H13B H 0.084951 1.016604 0.954300 0.114 Uiso 0.537(15) 1 calc R U P A 1 C14 C 0.1518(9) 0.8840(10) 0.9092(10) 0.088(3) Uani 0.537(15) 1 d D U P A 1 H14A H 0.105645 0.847285 0.939633 0.106 Uiso 0.537(15) 1 calc R U P A 1 H14B H 0.151166 0.876164 0.859946 0.106 Uiso 0.537(15) 1 calc R U P A 1 C15 C 0.2620(9) 0.8302(11) 0.9401(9) 0.081(3) Uani 0.537(15) 1 d D U P A 1 H15A H 0.259503 0.821706 0.992725 0.097 Uiso 0.537(15) 1 calc R U P A 1 H15B H 0.290156 0.757324 0.932882 0.097 Uiso 0.537(15) 1 calc R U P A 1 N3 N 0.8523(3) 0.6062(3) 0.79563(18) 0.0421(8) Uani 1 1 d . . . . . N4 N 0.8242(3) 0.7058(3) 0.5648(2) 0.0483(9) Uani 1 1 d . . . . . N5 N 0.7439(4) 0.4703(4) 0.5578(3) 0.0823(13) Uani 1 1 d D U . . . C39 C 0.6407(8) 0.4768(8) 0.5340(9) 0.116(3) Uani 0.674(9) 1 d D U P B 1 H39A H 0.637141 0.497891 0.480583 0.139 Uiso 0.674(9) 1 calc R U P B 1 H39B H 0.585232 0.532343 0.551199 0.139 Uiso 0.674(9) 1 calc R U P B 1 C40 C 0.6235(9) 0.3645(9) 0.5652(9) 0.123(3) Uani 0.674(9) 1 d D U P B 1 H40A H 0.619870 0.346862 0.618560 0.147 Uiso 0.674(9) 1 calc R U P B 1 H40B H 0.556976 0.368023 0.546647 0.147 Uiso 0.674(9) 1 calc R U P B 1 C41 C 0.7106(10) 0.2787(11) 0.5435(10) 0.114(3) Uani 0.674(9) 1 d D U P B 1 H41A H 0.706985 0.290306 0.490713 0.137 Uiso 0.674(9) 1 calc R U P B 1 H41B H 0.703199 0.207475 0.567907 0.137 Uiso 0.674(9) 1 calc R U P B 1 C42 C 0.8144(8) 0.2791(7) 0.5630(8) 0.110(3) Uani 0.674(9) 1 d D U P B 1 H42A H 0.870216 0.227401 0.542909 0.132 Uiso 0.674(9) 1 calc R U P B 1 H42B H 0.822825 0.255439 0.616223 0.132 Uiso 0.674(9) 1 calc R U P B 1 C43 C 0.8247(8) 0.3934(7) 0.5331(7) 0.101(3) Uani 0.674(9) 1 d D U P B 1 H43A H 0.892177 0.391907 0.548773 0.121 Uiso 0.674(9) 1 calc R U P B 1 H43B H 0.823197 0.414099 0.479664 0.121 Uiso 0.674(9) 1 calc R U P B 1 N6 N 0.6773(3) 0.9239(3) 0.69112(18) 0.0439(8) Uani 1 1 d . . . . . C1 C 0.6868(3) 0.7461(3) 0.8634(2) 0.0424(10) Uani 1 1 d . . . . . C2 C 0.7798(3) 0.6689(4) 0.9006(2) 0.0464(10) Uani 1 1 d . . . . . C3 C 0.7774(3) 0.6705(4) 0.9761(2) 0.0510(11) Uani 1 1 d . . . . . C4 C 0.8445(4) 0.6131(5) 1.0372(3) 0.0743(17) Uani 1 1 d . . . . . H4 H 0.908996 0.560102 1.033269 0.089 Uiso 1 1 calc R U . . . C5 C 0.8133(5) 0.6365(6) 1.1033(3) 0.089(2) Uani 1 1 d . . . . . H5 H 0.857300 0.598297 1.144449 0.106 Uiso 1 1 calc R U . . . C6 C 0.7177(5) 0.7159(5) 1.1098(3) 0.0824(18) Uani 1 1 d . . . . . H6 H 0.699077 0.730269 1.155164 0.099 Uiso 1 1 calc R U . . . C7 C 0.6505(4) 0.7734(4) 1.0510(3) 0.0635(13) Uani 1 1 d . . . . . H7 H 0.586580 0.826795 1.055530 0.076 Uiso 1 1 calc R U . . . C8 C 0.6805(3) 0.7494(4) 0.9840(2) 0.0487(11) Uani 1 1 d . . . . . C9 C 0.5233(3) 0.8755(4) 0.9023(3) 0.0551(12) Uani 1 1 d . . . . . H9A H 0.511527 0.908803 0.849690 0.066 Uiso 1 1 calc R U . . . H9B H 0.517850 0.933166 0.924971 0.066 Uiso 1 1 calc R U . . . C10 C 0.4394(4) 0.8234(4) 0.9335(3) 0.0637(13) Uani 1 1 d . . . . . H10A H 0.456878 0.754283 0.921281 0.076 Uiso 1 1 calc R U . . . H10B H 0.440493 0.806945 0.986845 0.076 Uiso 1 1 calc R U . . . C16 C 0.8595(3) 0.6023(4) 0.8643(2) 0.0460(10) Uani 1 1 d . . . . . H16 H 0.919954 0.553335 0.890878 0.055 Uiso 1 1 calc R U . . . C17 C 0.9388(3) 0.5344(4) 0.7642(2) 0.0450(10) Uani 1 1 d . . . . . C18 C 0.9398(4) 0.4268(4) 0.7729(3) 0.0550(12) Uani 1 1 d . . . . . C19 C 1.0247(5) 0.3614(4) 0.7405(3) 0.0704(15) Uani 1 1 d . . . . . H19 H 1.028801 0.289333 0.745368 0.085 Uiso 1 1 calc R U . . . C20 C 1.1009(4) 0.3989(5) 0.7025(3) 0.0735(16) Uani 1 1 d . . . . . H20 H 1.155619 0.352799 0.681551 0.088 Uiso 1 1 calc R U . . . C21 C 1.0982(4) 0.5044(5) 0.6947(3) 0.0662(14) Uani 1 1 d . . . . . H21 H 1.151487 0.528910 0.668781 0.079 Uiso 1 1 calc R U . . . C22 C 1.0174(3) 0.5749(4) 0.7249(2) 0.0516(11) Uani 1 1 d . . . . . C23 C 0.8576(5) 0.3842(4) 0.8159(3) 0.0775(16) Uani 1 1 d . . . . . H23 H 0.797541 0.447868 0.821060 0.093 Uiso 1 1 calc R U . . . C24 C 0.8963(7) 0.3139(6) 0.8928(4) 0.132(3) Uani 1 1 d . . . . . H24A H 0.955255 0.250515 0.889718 0.198 Uiso 1 1 calc R U . . . H24B H 0.840160 0.290813 0.919594 0.198 Uiso 1 1 calc R U . . . H24C H 0.917984 0.355952 0.917810 0.198 Uiso 1 1 calc R U . . . C25 C 0.8162(7) 0.3204(7) 0.7773(6) 0.151(4) Uani 1 1 d . . . . . H25A H 0.807693 0.357315 0.725459 0.227 Uiso 1 1 calc R U . . . H25B H 0.749072 0.316413 0.797629 0.227 Uiso 1 1 calc R U . . . H25C H 0.865718 0.247375 0.784444 0.227 Uiso 1 1 calc R U . . . C26 C 1.0171(4) 0.6894(4) 0.7195(3) 0.0663(14) Uani 1 1 d . . . . . H26 H 0.943591 0.734328 0.724431 0.080 Uiso 1 1 calc R U . . . C27 C 1.0571(5) 0.7446(5) 0.6455(4) 0.0918(19) Uani 1 1 d . . . . . H27A H 1.132467 0.711732 0.643326 0.138 Uiso 1 1 calc R U . . . H27B H 1.039739 0.821634 0.640449 0.138 Uiso 1 1 calc R U . . . H27C H 1.024100 0.735004 0.606113 0.138 Uiso 1 1 calc R U . . . C28 C 1.0797(5) 0.6873(6) 0.7822(4) 0.099(2) Uani 1 1 d . . . . . H28A H 1.042276 0.671969 0.827468 0.149 Uiso 1 1 calc R U . . . H28B H 1.089168 0.757488 0.773530 0.149 Uiso 1 1 calc R U . . . H28C H 1.147649 0.631205 0.785666 0.149 Uiso 1 1 calc R U . . . C29 C 0.7737(3) 0.7577(3) 0.6171(2) 0.0450(10) Uani 1 1 d . . . . . C30 C 0.7684(3) 0.8677(4) 0.5873(2) 0.0468(10) Uani 1 1 d . . . . . C31 C 0.8175(4) 0.8825(4) 0.5161(2) 0.0507(11) Uani 1 1 d . . . . . C32 C 0.8383(4) 0.9685(5) 0.4629(3) 0.0674(14) Uani 1 1 d . . . . . H32 H 0.818893 1.037683 0.470709 0.081 Uiso 1 1 calc R U . . . C33 C 0.8873(5) 0.9516(5) 0.3990(3) 0.0876(19) Uani 1 1 d . . . . . H33 H 0.898653 1.010054 0.362690 0.105 Uiso 1 1 calc R U . . . C34 C 0.9199(5) 0.8488(6) 0.3881(3) 0.089(2) Uani 1 1 d . . . . . H34 H 0.955169 0.838590 0.344986 0.107 Uiso 1 1 calc R U . . . C35 C 0.9018(4) 0.7602(5) 0.4394(3) 0.0701(15) Uani 1 1 d . . . . . H35 H 0.922954 0.691198 0.431100 0.084 Uiso 1 1 calc R U . . . C36 C 0.8509(3) 0.7779(4) 0.5036(2) 0.0489(11) Uani 1 1 d . . . . . C37 C 0.8401(4) 0.5909(4) 0.5712(3) 0.0561(12) Uani 1 1 d . . . . . H37A H 0.843069 0.550373 0.622916 0.067 Uiso 1 1 calc R U . . . H37B H 0.907053 0.559394 0.549172 0.067 Uiso 1 1 calc R U . . . C38 C 0.7518(5) 0.5803(4) 0.5335(3) 0.0792(17) Uani 1 1 d . . . . . H38A H 0.685363 0.632353 0.542974 0.095 Uiso 1 1 calc R U . . . H38B H 0.763166 0.599155 0.480672 0.095 Uiso 1 1 calc R U . . . C44 C 0.7204(3) 0.9470(4) 0.6265(2) 0.0487(11) Uani 1 1 d . . . . . H44 H 0.719579 1.018829 0.605178 0.058 Uiso 1 1 calc R U . . . C45 C 0.6332(4) 1.0122(4) 0.7251(2) 0.0505(11) Uani 1 1 d . . . . . C46 C 0.5279(4) 1.0779(4) 0.7116(3) 0.0645(14) Uani 1 1 d . . . . . C47 C 0.4885(5) 1.1628(5) 0.7439(4) 0.0821(17) Uani 1 1 d . . . . . H47 H 0.418957 1.209143 0.734037 0.099 Uiso 1 1 calc R U . . . C48 C 0.5479(6) 1.1803(5) 0.7893(4) 0.090(2) Uani 1 1 d . . . . . H48 H 0.519343 1.238312 0.810296 0.109 Uiso 1 1 calc R U . . . C49 C 0.6509(5) 1.1129(5) 0.8049(3) 0.0782(17) Uani 1 1 d . . . . . H49 H 0.690888 1.125156 0.837065 0.094 Uiso 1 1 calc R U . . . C50 C 0.6965(4) 1.0264(4) 0.7732(3) 0.0574(12) Uani 1 1 d . . . . . C51 C 0.4570(5) 1.0569(6) 0.6621(4) 0.092(2) Uani 1 1 d . . . . . H51 H 0.489497 0.980862 0.659744 0.110 Uiso 1 1 calc R U . . . C52 C 0.4492(8) 1.1304(9) 0.5849(5) 0.173(5) Uani 1 1 d . . . . . H52A H 0.410671 1.204960 0.584836 0.259 Uiso 1 1 calc R U . . . H52B H 0.412864 1.107795 0.554258 0.259 Uiso 1 1 calc R U . . . H52C H 0.519005 1.125527 0.566196 0.259 Uiso 1 1 calc R U . . . C53 C 0.3457(6) 1.0687(8) 0.6944(5) 0.143(3) Uani 1 1 d . . . . . H53A H 0.305873 1.048180 0.664685 0.215 Uiso 1 1 calc R U . . . H53B H 0.310173 1.143611 0.694725 0.215 Uiso 1 1 calc R U . . . H53C H 0.351436 1.021554 0.743871 0.215 Uiso 1 1 calc R U . . . C54 C 0.8111(4) 0.9548(4) 0.7894(3) 0.0624(13) Uani 1 1 d . . . . . H54 H 0.818878 0.885350 0.779054 0.075 Uiso 1 1 calc R U . . . C55 C 0.8855(5) 1.0060(5) 0.7368(4) 0.0881(19) Uani 1 1 d . . . . . H55A H 0.864634 1.020091 0.686775 0.132 Uiso 1 1 calc R U . . . H55B H 0.956823 0.956167 0.744950 0.132 Uiso 1 1 calc R U . . . H55C H 0.881558 1.073844 0.745878 0.132 Uiso 1 1 calc R U . . . C56 C 0.8454(5) 0.9259(6) 0.8690(3) 0.0889(18) Uani 1 1 d . . . . . H56A H 0.859421 0.986860 0.877495 0.133 Uiso 1 1 calc R U . . . H56B H 0.908390 0.862680 0.878914 0.133 Uiso 1 1 calc R U . . . H56C H 0.790015 0.909688 0.901117 0.133 Uiso 1 1 calc R U . . . C57 C 0.5830(5) 0.6409(6) 0.7327(4) 0.0951(18) Uani 1 1 d D U . . . H57A H 0.624843 0.584118 0.710078 0.114 Uiso 1 1 calc R U . C 1 H57B H 0.575349 0.602823 0.783806 0.114 Uiso 1 1 calc R U . C 1 Si1 Si 0.4526(2) 0.6843(4) 0.6935(2) 0.0874(8) Uani 0.887(15) 1 d D U P D 1 C58 C 0.4512(7) 0.7797(9) 0.5983(4) 0.120(3) Uani 0.887(15) 1 d D U P D 1 H58A H 0.487268 0.829823 0.599299 0.180 Uiso 0.887(15) 1 calc R U P D 1 H58B H 0.379269 0.820303 0.582175 0.180 Uiso 0.887(15) 1 calc R U P D 1 H58C H 0.486226 0.737488 0.564789 0.180 Uiso 0.887(15) 1 calc R U P D 1 C59 C 0.3531(8) 0.7643(10) 0.7492(8) 0.146(4) Uani 0.887(15) 1 d D U P D 1 H59A H 0.347218 0.716398 0.796890 0.219 Uiso 0.887(15) 1 calc R U P D 1 H59B H 0.285574 0.795396 0.724450 0.219 Uiso 0.887(15) 1 calc R U P D 1 H59C H 0.375385 0.822264 0.754889 0.219 Uiso 0.887(15) 1 calc R U P D 1 C60 C 0.4069(8) 0.5667(9) 0.6928(7) 0.127(3) Uani 0.887(15) 1 d D U P D 1 H60A H 0.449545 0.528276 0.659370 0.190 Uiso 0.887(15) 1 calc R U P D 1 H60B H 0.334147 0.594758 0.677155 0.190 Uiso 0.887(15) 1 calc R U P D 1 H60C H 0.413789 0.517086 0.741523 0.190 Uiso 0.887(15) 1 calc R U P D 1 Si1A Si 0.4493(17) 0.698(3) 0.699(2) 0.100(4) Uani 0.113(15) 1 d D U P D 2 C58A C 0.432(4) 0.837(4) 0.631(4) 0.115(8) Uani 0.113(15) 1 d D U P D 2 H58D H 0.420491 0.890055 0.657816 0.172 Uiso 0.113(15) 1 d R U P D 2 H58E H 0.372161 0.856875 0.599416 0.172 Uiso 0.113(15) 1 d R U P D 2 H58F H 0.494581 0.833485 0.601976 0.172 Uiso 0.113(15) 1 d R U P D 2 C59A C 0.369(3) 0.718(6) 0.783(3) 0.109(9) Uani 0.113(15) 1 d D U P D 2 H59D H 0.370012 0.647446 0.815310 0.163 Uiso 0.113(15) 1 calc R U P D 2 H59E H 0.296865 0.762104 0.768840 0.163 Uiso 0.113(15) 1 calc R U P D 2 H59F H 0.398034 0.753830 0.808653 0.163 Uiso 0.113(15) 1 calc R U P D 2 C60A C 0.396(5) 0.613(6) 0.659(4) 0.110(8) Uani 0.113(15) 1 d D U P D 2 H60D H 0.431049 0.605883 0.613707 0.165 Uiso 0.113(15) 1 calc R U P D 2 H60E H 0.321362 0.649036 0.650215 0.165 Uiso 0.113(15) 1 calc R U P D 2 H60F H 0.408493 0.542040 0.693528 0.165 Uiso 0.113(15) 1 calc R U P D 2 C61 C 0.4700(14) 0.4899(17) 0.9629(10) 0.168(5) Uani 0.5 1 d D U P E -1 C62 C 0.3934(16) 0.5200(16) 1.0152(10) 0.168(5) Uani 0.5 1 d D U P E -1 H62 H 0.324059 0.522902 1.010605 0.202 Uiso 0.5 1 calc R U P E -1 C63 C 0.4239(17) 0.5450(17) 1.0731(10) 0.170(5) Uani 0.5 1 d D U P E -1 H63 H 0.375564 0.562189 1.109612 0.204 Uiso 0.5 1 calc R U P E -1 C64 C 0.5217(18) 0.545(2) 1.0773(10) 0.168(5) Uani 0.5 1 d D U P E -1 H64 H 0.537279 0.571512 1.113516 0.201 Uiso 0.5 1 calc R U P E -1 C65 C 0.6030(14) 0.5066(17) 1.0308(11) 0.155(5) Uani 0.5 1 d D U P E -1 H65 H 0.673075 0.496983 1.039791 0.186 Uiso 0.5 1 calc R U P E -1 C66 C 0.5732(15) 0.483(2) 0.9691(11) 0.157(5) Uani 0.5 1 d D U P E -1 H66 H 0.622595 0.463715 0.933684 0.189 Uiso 0.5 1 calc R U P E -1 C67 C 0.423420 0.472(2) 0.9007(12) 0.238(8) Uani 0.5 1 d D U P E -1 H67A H 0.397258 0.411147 0.919201 0.356 Uiso 0.5 1 calc R U P E -1 H67B H 0.476846 0.456223 0.864607 0.356 Uiso 0.5 1 calc R U P E -1 H67C H 0.366245 0.537016 0.878399 0.356 Uiso 0.5 1 calc R U P E -1 C11A C 0.2949(10) 0.9684(13) 0.9497(10) 0.081(3) Uani 0.463(15) 1 d D U P A 2 H11C H 0.343114 1.009592 0.945506 0.097 Uiso 0.463(15) 1 calc R U P A 2 H11D H 0.292668 0.928715 1.001228 0.097 Uiso 0.463(15) 1 calc R U P A 2 C12A C 0.1833(10) 1.0489(12) 0.9240(11) 0.089(3) Uani 0.463(15) 1 d D U P A 2 H12C H 0.159390 1.101655 0.952650 0.106 Uiso 0.463(15) 1 calc R U P A 2 H12D H 0.184051 1.088591 0.872394 0.106 Uiso 0.463(15) 1 calc R U P A 2 C13A C 0.1116(11) 0.9813(15) 0.9352(10) 0.095(3) Uani 0.463(15) 1 d D U P A 2 H13C H 0.038394 1.027656 0.924723 0.114 Uiso 0.463(15) 1 calc R U P A 2 H13D H 0.117199 0.933750 0.985247 0.114 Uiso 0.463(15) 1 calc R U P A 2 C14A C 0.1553(11) 0.9110(15) 0.8767(10) 0.092(3) Uani 0.463(15) 1 d D U P A 2 H14C H 0.107496 0.873467 0.871134 0.110 Uiso 0.463(15) 1 calc R U P A 2 H14D H 0.166681 0.957001 0.828835 0.110 Uiso 0.463(15) 1 calc R U P A 2 C15A C 0.2600(10) 0.8296(12) 0.9133(11) 0.085(3) Uani 0.463(15) 1 d D U P A 2 H15C H 0.248959 0.796276 0.964834 0.102 Uiso 0.463(15) 1 calc R U P A 2 H15D H 0.288522 0.771697 0.889012 0.102 Uiso 0.463(15) 1 calc R U P A 2 C39A C 0.6489(15) 0.4566(16) 0.5890(16) 0.114(4) Uani 0.326(9) 1 d D U P B 2 H39C H 0.593031 0.492085 0.551903 0.136 Uiso 0.326(9) 1 calc R U P B 2 H39D H 0.629005 0.491324 0.628695 0.136 Uiso 0.326(9) 1 calc R U P B 2 C40A C 0.661(2) 0.3347(16) 0.6189(13) 0.124(4) Uani 0.326(9) 1 d D U P B 2 H40C H 0.721987 0.297255 0.651662 0.148 Uiso 0.326(9) 1 calc R U P B 2 H40D H 0.598674 0.326551 0.646877 0.148 Uiso 0.326(9) 1 calc R U P B 2 C41A C 0.674(2) 0.285(2) 0.5583(19) 0.114(3) Uani 0.326(9) 1 d D U P B 2 H41C H 0.612836 0.321799 0.525628 0.137 Uiso 0.326(9) 1 calc R U P B 2 H41D H 0.680888 0.208081 0.577310 0.137 Uiso 0.326(9) 1 calc R U P B 2 C42A C 0.771(2) 0.2973(16) 0.5178(15) 0.113(3) Uani 0.326(9) 1 d D U P B 2 H42C H 0.772500 0.278943 0.471759 0.135 Uiso 0.326(9) 1 calc R U P B 2 H42D H 0.832341 0.245783 0.546779 0.135 Uiso 0.326(9) 1 calc R U P B 2 C43A C 0.776(2) 0.4134(16) 0.5013(11) 0.109(3) Uani 0.326(9) 1 d D U P B 2 H43C H 0.847911 0.410010 0.488098 0.130 Uiso 0.326(9) 1 calc R U P B 2 H43D H 0.731794 0.458315 0.458020 0.130 Uiso 0.326(9) 1 calc 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 Lu1 0.04069(11) 0.04399(12) 0.04175(11) -0.00591(8) -0.00214(7) -0.01399(8) N1 0.0376(19) 0.048(2) 0.048(2) -0.0146(17) 0.0051(16) -0.0110(16) N2 0.0359(19) 0.066(3) 0.084(3) -0.024(2) 0.0080(18) -0.0110(18) C11 0.046(4) 0.078(5) 0.102(6) -0.031(5) 0.003(5) -0.006(4) C12 0.053(4) 0.090(5) 0.114(6) -0.019(5) 0.002(5) 0.000(4) C13 0.050(4) 0.097(5) 0.115(6) -0.013(5) 0.002(5) -0.009(4) C14 0.052(4) 0.096(5) 0.104(6) -0.007(5) 0.000(4) -0.027(4) C15 0.046(4) 0.091(5) 0.097(6) -0.013(5) 0.003(4) -0.024(4) N3 0.0363(18) 0.043(2) 0.044(2) -0.0130(16) -0.0003(15) -0.0079(15) N4 0.055(2) 0.044(2) 0.049(2) -0.0191(17) 0.0019(17) -0.0158(17) N5 0.090(3) 0.061(3) 0.114(4) -0.036(2) -0.023(3) -0.031(2) C39 0.108(5) 0.078(4) 0.164(6) -0.030(5) -0.021(5) -0.034(4) C40 0.114(5) 0.086(4) 0.176(6) -0.026(5) -0.019(5) -0.047(4) C41 0.117(6) 0.071(4) 0.168(6) -0.031(4) -0.018(5) -0.045(4) C42 0.113(5) 0.061(4) 0.159(6) -0.030(4) -0.021(5) -0.028(4) C43 0.098(5) 0.065(4) 0.143(6) -0.030(4) -0.009(5) -0.030(4) N6 0.052(2) 0.0386(19) 0.0389(19) -0.0136(15) 0.0065(16) -0.0115(16) C1 0.033(2) 0.047(2) 0.047(2) -0.0127(19) 0.0079(18) -0.0138(18) C2 0.037(2) 0.057(3) 0.044(2) -0.015(2) 0.0026(18) -0.013(2) C3 0.039(2) 0.062(3) 0.049(3) -0.020(2) 0.003(2) -0.009(2) C4 0.055(3) 0.097(4) 0.053(3) -0.028(3) -0.011(2) 0.006(3) C5 0.069(4) 0.128(6) 0.056(3) -0.033(4) -0.014(3) -0.006(4) C6 0.069(4) 0.119(5) 0.056(3) -0.045(3) 0.003(3) -0.010(3) C7 0.050(3) 0.080(4) 0.062(3) -0.037(3) 0.006(2) -0.010(3) C8 0.042(2) 0.057(3) 0.046(3) -0.016(2) 0.0027(19) -0.014(2) C9 0.039(2) 0.054(3) 0.060(3) -0.011(2) 0.005(2) -0.006(2) C10 0.045(3) 0.060(3) 0.073(3) -0.007(3) 0.004(2) -0.011(2) C16 0.034(2) 0.053(3) 0.042(2) -0.009(2) -0.0034(18) -0.0058(19) C17 0.035(2) 0.052(3) 0.043(2) -0.019(2) -0.0082(18) -0.0010(19) C18 0.062(3) 0.048(3) 0.052(3) -0.016(2) -0.008(2) -0.011(2) C19 0.076(4) 0.052(3) 0.076(4) -0.029(3) -0.015(3) 0.001(3) C20 0.061(3) 0.085(4) 0.065(3) -0.042(3) 0.000(3) 0.007(3) C21 0.051(3) 0.082(4) 0.058(3) -0.026(3) 0.008(2) -0.008(3) C22 0.040(2) 0.062(3) 0.049(3) -0.023(2) 0.000(2) -0.006(2) C23 0.075(4) 0.053(3) 0.103(5) -0.017(3) 0.001(3) -0.024(3) C24 0.134(7) 0.108(6) 0.117(6) 0.017(5) 0.028(5) -0.040(5) C25 0.147(8) 0.127(7) 0.230(11) -0.074(7) 0.019(7) -0.093(6) C26 0.048(3) 0.068(3) 0.088(4) -0.029(3) 0.012(3) -0.023(3) C27 0.071(4) 0.093(5) 0.111(5) -0.017(4) 0.013(4) -0.039(4) C28 0.096(5) 0.106(5) 0.125(6) -0.059(5) 0.006(4) -0.048(4) C29 0.049(2) 0.046(3) 0.042(2) -0.014(2) -0.0016(19) -0.016(2) C30 0.055(3) 0.046(3) 0.040(2) -0.014(2) 0.005(2) -0.017(2) C31 0.056(3) 0.051(3) 0.047(3) -0.015(2) 0.004(2) -0.020(2) C32 0.086(4) 0.066(3) 0.061(3) -0.025(3) 0.020(3) -0.038(3) C33 0.123(5) 0.085(4) 0.066(4) -0.021(3) 0.038(4) -0.058(4) C34 0.107(5) 0.107(5) 0.072(4) -0.039(4) 0.048(4) -0.058(4) C35 0.074(4) 0.078(4) 0.071(4) -0.042(3) 0.020(3) -0.027(3) C36 0.047(3) 0.055(3) 0.050(3) -0.020(2) 0.001(2) -0.018(2) C37 0.061(3) 0.044(3) 0.062(3) -0.020(2) -0.005(2) -0.010(2) C38 0.095(4) 0.060(3) 0.091(4) -0.021(3) -0.026(3) -0.029(3) C44 0.055(3) 0.040(2) 0.049(3) -0.009(2) 0.000(2) -0.017(2) C45 0.056(3) 0.042(3) 0.051(3) -0.013(2) 0.017(2) -0.018(2) C46 0.067(3) 0.048(3) 0.063(3) -0.010(2) 0.013(3) -0.007(3) C47 0.074(4) 0.065(4) 0.089(4) -0.027(3) 0.016(3) 0.001(3) C48 0.104(5) 0.065(4) 0.101(5) -0.048(4) 0.036(4) -0.014(4) C49 0.093(5) 0.071(4) 0.093(4) -0.052(3) 0.026(3) -0.037(3) C50 0.065(3) 0.054(3) 0.064(3) -0.023(2) 0.019(2) -0.030(2) C51 0.062(4) 0.097(5) 0.087(4) -0.020(4) -0.015(3) 0.009(3) C52 0.171(9) 0.228(12) 0.096(6) 0.025(7) -0.049(6) -0.083(9) C53 0.083(5) 0.164(9) 0.170(9) -0.040(7) -0.001(5) -0.031(5) C54 0.055(3) 0.068(3) 0.075(3) -0.027(3) 0.009(3) -0.030(3) C55 0.067(4) 0.102(5) 0.104(5) -0.036(4) 0.034(3) -0.042(3) C56 0.080(4) 0.111(5) 0.096(5) -0.038(4) 0.003(3) -0.049(4) C57 0.074(4) 0.123(4) 0.101(4) -0.023(4) -0.007(3) -0.053(3) Si1 0.0617(12) 0.123(2) 0.1011(16) -0.0558(14) 0.0000(11) -0.0395(12) C58 0.121(6) 0.135(7) 0.093(5) -0.037(5) -0.023(5) -0.018(5) C59 0.120(6) 0.160(9) 0.162(9) -0.064(7) 0.041(6) -0.046(6) C60 0.105(6) 0.154(8) 0.155(9) -0.066(7) -0.001(6) -0.066(6) Si1A 0.084(6) 0.130(6) 0.106(6) -0.053(6) -0.001(6) -0.041(6) C58A 0.101(12) 0.135(12) 0.108(12) -0.046(12) -0.008(12) -0.025(12) C59A 0.093(14) 0.133(15) 0.131(15) -0.062(14) 0.021(14) -0.061(13) C60A 0.088(12) 0.140(12) 0.121(12) -0.056(12) -0.003(12) -0.044(12) C61 0.186(7) 0.144(7) 0.170(7) -0.029(5) -0.003(6) -0.060(6) C62 0.173(7) 0.144(7) 0.173(7) -0.017(6) 0.007(6) -0.058(6) C63 0.172(7) 0.151(7) 0.166(7) -0.016(6) 0.011(6) -0.054(6) C64 0.176(7) 0.151(7) 0.160(7) -0.021(6) 0.000(6) -0.051(6) C65 0.164(7) 0.134(7) 0.158(7) -0.024(6) 0.010(6) -0.056(6) C66 0.172(7) 0.131(7) 0.158(7) -0.026(6) 0.013(6) -0.051(6) C67 0.276(14) 0.217(14) 0.222(13) -0.052(11) -0.048(11) -0.079(12) C11A 0.049(4) 0.082(5) 0.099(6) -0.031(5) 0.000(5) 0.000(4) C12A 0.054(4) 0.088(5) 0.106(6) -0.030(5) 0.001(5) 0.001(4) C13A 0.049(4) 0.098(5) 0.114(6) -0.010(5) 0.008(5) -0.011(4) C14A 0.054(4) 0.099(5) 0.113(6) -0.015(5) -0.006(5) -0.023(4) C15A 0.052(4) 0.091(5) 0.103(6) -0.019(5) 0.001(5) -0.018(4) C39A 0.115(6) 0.077(5) 0.153(7) -0.029(6) -0.008(6) -0.036(5) C40A 0.121(6) 0.083(6) 0.166(7) -0.021(6) -0.007(6) -0.042(5) C41A 0.113(6) 0.071(5) 0.166(6) -0.028(5) -0.015(6) -0.041(5) C42A 0.113(6) 0.070(5) 0.159(6) -0.032(5) -0.011(5) -0.030(5) C43A 0.105(6) 0.070(5) 0.151(6) -0.027(5) -0.009(5) -0.029(5) _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 Lu1 N3 2.339(3) . ? Lu1 N6 2.382(3) . ? Lu1 C1 2.421(4) . ? Lu1 C29 2.417(4) . ? Lu1 C57 2.285(6) . ? N1 C1 1.370(5) . ? N1 C8 1.390(5) . ? N1 C9 1.467(5) . ? N2 C11 1.438(10) . ? N2 C15 1.457(10) . ? N2 C10 1.443(6) . ? N2 C11A 1.436(11) . ? N2 C15A 1.469(12) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.528(12) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.485(13) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.569(13) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.496(12) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? N3 C16 1.298(5) . ? N3 C17 1.445(5) . ? N4 C29 1.375(5) . ? N4 C36 1.386(6) . ? N4 C37 1.457(5) . ? N5 C39 1.462(9) . ? N5 C43 1.377(9) . ? N5 C38 1.454(7) . ? N5 C39A 1.404(14) . ? N5 C43A 1.446(14) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C39 C40 1.542(12) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 C41 1.465(14) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 C42 1.475(14) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 C43 1.526(11) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? N6 C44 1.306(5) . ? N6 C45 1.442(5) . ? C1 C2 1.410(6) . ? C2 C3 1.435(6) . ? C2 C16 1.414(6) . ? C3 C4 1.393(6) . ? C3 C8 1.401(6) . ? C4 H4 0.9300 . ? C4 C5 1.375(7) . ? C5 H5 0.9300 . ? C5 C6 1.388(7) . ? C6 H6 0.9300 . ? C6 C7 1.363(7) . ? C7 H7 0.9300 . ? C7 C8 1.393(6) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.513(6) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C16 H16 0.9300 . ? C17 C18 1.404(6) . ? C17 C22 1.407(6) . ? C18 C19 1.400(7) . ? C18 C23 1.486(7) . ? C19 H19 0.9300 . ? C19 C20 1.352(8) . ? C20 H20 0.9300 . ? C20 C21 1.373(8) . ? C21 H21 0.9300 . ? C21 C22 1.382(6) . ? C22 C26 1.512(7) . ? C23 H23 0.9800 . ? C23 C24 1.513(9) . ? C23 C25 1.531(9) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26 0.9800 . ? C26 C27 1.529(8) . ? C26 C28 1.505(8) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C30 1.402(6) . ? C30 C31 1.439(6) . ? C30 C44 1.420(6) . ? C31 C32 1.387(7) . ? C31 C36 1.409(6) . ? C32 H32 0.9300 . ? C32 C33 1.366(7) . ? C33 H33 0.9300 . ? C33 C34 1.374(8) . ? C34 H34 0.9300 . ? C34 C35 1.380(8) . ? C35 H35 0.9300 . ? C35 C36 1.383(6) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 C38 1.504(7) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C44 H44 0.9300 . ? C45 C46 1.389(7) . ? C45 C50 1.393(7) . ? C46 C47 1.379(7) . ? C46 C51 1.537(8) . ? C47 H47 0.9300 . ? C47 C48 1.341(9) . ? C48 H48 0.9300 . ? C48 C49 1.374(9) . ? C49 H49 0.9300 . ? C49 C50 1.396(7) . ? C50 C54 1.516(7) . ? C51 H51 0.9800 . ? C51 C52 1.499(10) . ? C51 C53 1.538(9) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 H54 0.9800 . ? C54 C55 1.534(7) . ? C54 C56 1.517(8) . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C57 Si1 1.801(6) . ? C57 Si1A 1.792(18) . ? Si1 C58 1.884(8) . ? Si1 C59 1.870(8) . ? Si1 C60 1.884(8) . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? Si1A C58A 1.878(15) . ? Si1A C59A 1.887(16) . ? Si1A C60A 1.874(15) . ? C58A H58D 0.9597 . ? C58A H58E 0.9600 . ? C58A H58F 0.9601 . ? C59A H59D 0.9600 . ? C59A H59E 0.9600 . ? C59A H59F 0.9600 . ? C60A H60D 0.9600 . ? C60A H60E 0.9600 . ? C60A H60F 0.9600 . ? C61 C62 1.405(11) . ? C61 C66 1.371(11) . ? C61 C67 1.497(9) . ? C62 H62 0.9300 . ? C62 C63 1.368(11) . ? C63 H63 0.9300 . ? C63 C64 1.322(11) . ? C64 H64 0.9300 . ? C64 C65 1.394(11) . ? C65 H65 0.9300 . ? C65 C66 1.417(11) . ? C66 H66 0.9300 . ? C67 H67A 0.9600 . ? C67 H67B 0.9600 . ? C67 H67C 0.9600 . ? C11A H11C 0.9700 . ? C11A H11D 0.9700 . ? C11A C12A 1.542(13) . ? C12A H12C 0.9700 . ? C12A H12D 0.9700 . ? C12A C13A 1.498(15) . ? C13A H13C 0.9700 . ? C13A H13D 0.9700 . ? C13A C14A 1.610(15) . ? C14A H14C 0.9700 . ? C14A H14D 0.9700 . ? C14A C15A 1.533(14) . ? C15A H15C 0.9700 . ? C15A H15D 0.9700 . ? C39A H39C 0.9700 . ? C39A H39D 0.9700 . ? C39A C40A 1.528(18) . ? C40A H40C 0.9700 . ? C40A H40D 0.9700 . ? C40A C41A 1.46(2) . ? C41A H41C 0.9700 . ? C41A H41D 0.9700 . ? C41A C42A 1.479(19) . ? C42A H42C 0.9700 . ? C42A H42D 0.9700 . ? C42A C43A 1.524(17) . ? C43A H43C 0.9700 . ? C43A H43D 0.9700 . ? 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 N3 Lu1 N6 120.59(12) . . ? N3 Lu1 C1 73.96(12) . . ? N3 Lu1 C29 92.90(13) . . ? N6 Lu1 C1 90.98(12) . . ? N6 Lu1 C29 73.20(13) . . ? C29 Lu1 C1 150.88(14) . . ? C57 Lu1 N3 108.11(19) . . ? C57 Lu1 N6 131.21(19) . . ? C57 Lu1 C1 105.7(2) . . ? C57 Lu1 C29 103.0(2) . . ? C1 N1 C8 112.2(3) . . ? C1 N1 C9 123.7(4) . . ? C8 N1 C9 123.9(3) . . ? C11 N2 C15 111.2(8) . . ? C11 N2 C10 116.9(6) . . ? C10 N2 C15 107.9(6) . . ? C10 N2 C15A 114.0(7) . . ? C11A N2 C10 106.8(7) . . ? C11A N2 C15A 108.9(9) . . ? N2 C11 H11A 109.3 . . ? N2 C11 H11B 109.3 . . ? N2 C11 C12 111.8(9) . . ? H11A C11 H11B 107.9 . . ? C12 C11 H11A 109.3 . . ? C12 C11 H11B 109.3 . . ? C11 C12 H12A 109.1 . . ? C11 C12 H12B 109.1 . . ? H12A C12 H12B 107.9 . . ? C13 C12 C11 112.3(10) . . ? C13 C12 H12A 109.1 . . ? C13 C12 H12B 109.1 . . ? C12 C13 H13A 108.8 . . ? C12 C13 H13B 108.8 . . ? C12 C13 C14 113.7(10) . . ? H13A C13 H13B 107.7 . . ? C14 C13 H13A 108.8 . . ? C14 C13 H13B 108.8 . . ? C13 C14 H14A 109.3 . . ? C13 C14 H14B 109.3 . . ? H14A C14 H14B 107.9 . . ? C15 C14 C13 111.8(11) . . ? C15 C14 H14A 109.3 . . ? C15 C14 H14B 109.3 . . ? N2 C15 C14 113.7(9) . . ? N2 C15 H15A 108.8 . . ? N2 C15 H15B 108.8 . . ? C14 C15 H15A 108.8 . . ? C14 C15 H15B 108.8 . . ? H15A C15 H15B 107.7 . . ? C16 N3 Lu1 113.4(3) . . ? C16 N3 C17 118.4(3) . . ? C17 N3 Lu1 128.1(3) . . ? C29 N4 C36 111.9(4) . . ? C29 N4 C37 123.5(4) . . ? C36 N4 C37 124.5(4) . . ? C43 N5 C39 111.1(7) . . ? C43 N5 C38 113.7(6) . . ? C38 N5 C39 107.9(6) . . ? C39A N5 C38 119.0(9) . . ? C39A N5 C43A 108.9(13) . . ? C43A N5 C38 112.2(9) . . ? N5 C39 H39A 109.6 . . ? N5 C39 H39B 109.6 . . ? N5 C39 C40 110.1(8) . . ? H39A C39 H39B 108.2 . . ? C40 C39 H39A 109.6 . . ? C40 C39 H39B 109.6 . . ? C39 C40 H40A 109.6 . . ? C39 C40 H40B 109.6 . . ? H40A C40 H40B 108.2 . . ? C41 C40 C39 110.1(10) . . ? C41 C40 H40A 109.6 . . ? C41 C40 H40B 109.6 . . ? C40 C41 H41A 109.3 . . ? C40 C41 H41B 109.3 . . ? C40 C41 C42 111.5(10) . . ? H41A C41 H41B 108.0 . . ? C42 C41 H41A 109.3 . . ? C42 C41 H41B 109.3 . . ? C41 C42 H42A 109.4 . . ? C41 C42 H42B 109.4 . . ? C41 C42 C43 111.3(10) . . ? H42A C42 H42B 108.0 . . ? C43 C42 H42A 109.4 . . ? C43 C42 H42B 109.4 . . ? N5 C43 C42 111.2(8) . . ? N5 C43 H43A 109.4 . . ? N5 C43 H43B 109.4 . . ? C42 C43 H43A 109.4 . . ? C42 C43 H43B 109.4 . . ? H43A C43 H43B 108.0 . . ? C44 N6 Lu1 112.9(3) . . ? C44 N6 C45 117.1(4) . . ? C45 N6 Lu1 129.8(3) . . ? N1 C1 Lu1 147.4(3) . . ? N1 C1 C2 104.7(4) . . ? C2 C1 Lu1 107.9(3) . . ? C1 C2 C3 110.1(4) . . ? C1 C2 C16 121.5(4) . . ? C16 C2 C3 128.4(4) . . ? C4 C3 C2 135.4(4) . . ? C4 C3 C8 119.2(4) . . ? C8 C3 C2 105.4(4) . . ? C3 C4 H4 120.7 . . ? C5 C4 C3 118.6(5) . . ? C5 C4 H4 120.7 . . ? C4 C5 H5 119.3 . . ? C4 C5 C6 121.4(5) . . ? C6 C5 H5 119.3 . . ? C5 C6 H6 119.3 . . ? C7 C6 C5 121.3(5) . . ? C7 C6 H6 119.3 . . ? C6 C7 H7 121.1 . . ? C6 C7 C8 117.9(5) . . ? C8 C7 H7 121.1 . . ? N1 C8 C3 107.5(4) . . ? N1 C8 C7 130.8(4) . . ? C7 C8 C3 121.6(4) . . ? N1 C9 H9A 109.4 . . ? N1 C9 H9B 109.4 . . ? N1 C9 C10 111.3(4) . . ? H9A C9 H9B 108.0 . . ? C10 C9 H9A 109.4 . . ? C10 C9 H9B 109.4 . . ? N2 C10 C9 113.9(4) . . ? N2 C10 H10A 108.8 . . ? N2 C10 H10B 108.8 . . ? C9 C10 H10A 108.8 . . ? C9 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? N3 C16 C2 123.2(4) . . ? N3 C16 H16 118.4 . . ? C2 C16 H16 118.4 . . ? C18 C17 N3 118.3(4) . . ? C18 C17 C22 122.4(4) . . ? C22 C17 N3 119.2(4) . . ? C17 C18 C23 121.9(4) . . ? C19 C18 C17 115.9(5) . . ? C19 C18 C23 122.2(5) . . ? C18 C19 H19 118.7 . . ? C20 C19 C18 122.6(5) . . ? C20 C19 H19 118.7 . . ? C19 C20 H20 119.8 . . ? C19 C20 C21 120.5(5) . . ? C21 C20 H20 119.8 . . ? C20 C21 H21 119.5 . . ? C20 C21 C22 121.0(5) . . ? C22 C21 H21 119.5 . . ? C17 C22 C26 121.2(4) . . ? C21 C22 C17 117.7(5) . . ? C21 C22 C26 121.0(5) . . ? C18 C23 H23 107.3 . . ? C18 C23 C24 111.8(5) . . ? C18 C23 C25 113.0(6) . . ? C24 C23 H23 107.3 . . ? C24 C23 C25 109.9(6) . . ? C25 C23 H23 107.3 . . ? 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 . . ? 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 . . ? C22 C26 H26 107.4 . . ? C22 C26 C27 113.2(5) . . ? C27 C26 H26 107.4 . . ? C28 C26 C22 110.5(5) . . ? C28 C26 H26 107.4 . . ? C28 C26 C27 110.6(5) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N4 C29 Lu1 145.3(3) . . ? N4 C29 C30 105.1(4) . . ? C30 C29 Lu1 109.6(3) . . ? C29 C30 C31 110.2(4) . . ? C29 C30 C44 121.1(4) . . ? C44 C30 C31 128.7(4) . . ? C32 C31 C30 136.4(4) . . ? C32 C31 C36 118.6(4) . . ? C36 C31 C30 105.0(4) . . ? C31 C32 H32 120.0 . . ? C33 C32 C31 119.9(5) . . ? C33 C32 H32 120.0 . . ? C32 C33 H33 119.7 . . ? C32 C33 C34 120.5(5) . . ? C34 C33 H33 119.7 . . ? C33 C34 H34 119.0 . . ? C33 C34 C35 121.9(5) . . ? C35 C34 H34 119.0 . . ? C34 C35 H35 121.3 . . ? C34 C35 C36 117.5(5) . . ? C36 C35 H35 121.3 . . ? N4 C36 C31 107.8(4) . . ? C35 C36 N4 130.7(4) . . ? C35 C36 C31 121.5(5) . . ? N4 C37 H37A 109.5 . . ? N4 C37 H37B 109.5 . . ? N4 C37 C38 110.9(4) . . ? H37A C37 H37B 108.0 . . ? C38 C37 H37A 109.5 . . ? C38 C37 H37B 109.5 . . ? N5 C38 C37 113.0(4) . . ? N5 C38 H38A 109.0 . . ? N5 C38 H38B 109.0 . . ? C37 C38 H38A 109.0 . . ? C37 C38 H38B 109.0 . . ? H38A C38 H38B 107.8 . . ? N6 C44 C30 123.2(4) . . ? N6 C44 H44 118.4 . . ? C30 C44 H44 118.4 . . ? C46 C45 N6 119.5(4) . . ? C46 C45 C50 121.7(4) . . ? C50 C45 N6 118.7(4) . . ? C45 C46 C51 121.2(5) . . ? C47 C46 C45 118.1(6) . . ? C47 C46 C51 120.7(5) . . ? C46 C47 H47 119.1 . . ? C48 C47 C46 121.7(6) . . ? C48 C47 H47 119.1 . . ? C47 C48 H48 119.9 . . ? C47 C48 C49 120.2(5) . . ? C49 C48 H48 119.9 . . ? C48 C49 H49 119.4 . . ? C48 C49 C50 121.2(6) . . ? C50 C49 H49 119.4 . . ? C45 C50 C49 117.0(5) . . ? C45 C50 C54 122.6(4) . . ? C49 C50 C54 120.4(5) . . ? C46 C51 H51 107.6 . . ? C46 C51 C53 111.8(6) . . ? C52 C51 C46 112.1(7) . . ? C52 C51 H51 107.6 . . ? C52 C51 C53 110.1(6) . . ? C53 C51 H51 107.6 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C51 C53 H53A 109.5 . . ? C51 C53 H53B 109.5 . . ? C51 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C50 C54 H54 106.7 . . ? C50 C54 C55 110.9(5) . . ? C50 C54 C56 114.5(4) . . ? C55 C54 H54 106.7 . . ? C56 C54 H54 106.7 . . ? C56 C54 C55 110.9(5) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? Lu1 C57 H57A 104.1 . . ? Lu1 C57 H57B 104.1 . . ? H57A C57 H57B 105.5 . . ? Si1 C57 Lu1 132.7(4) . . ? Si1 C57 H57A 104.1 . . ? Si1 C57 H57B 104.1 . . ? Si1A C57 Lu1 127.3(13) . . ? C57 Si1 C58 108.2(4) . . ? C57 Si1 C59 110.0(5) . . ? C57 Si1 C60 113.6(4) . . ? C58 Si1 C60 111.9(5) . . ? C59 Si1 C58 107.2(5) . . ? C59 Si1 C60 105.7(5) . . ? Si1 C58 H58A 109.5 . . ? Si1 C58 H58B 109.5 . . ? Si1 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? Si1 C59 H59A 109.5 . . ? Si1 C59 H59B 109.5 . . ? Si1 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si1 C60 H60A 109.5 . . ? Si1 C60 H60B 109.5 . . ? Si1 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C57 Si1A C58A 108.5(18) . . ? C57 Si1A C59A 103.4(18) . . ? C57 Si1A C60A 118(2) . . ? C58A Si1A C59A 109(2) . . ? C60A Si1A C58A 111(2) . . ? C60A Si1A C59A 106.3(19) . . ? Si1A C58A H58D 109.1 . . ? Si1A C58A H58E 109.9 . . ? Si1A C58A H58F 109.4 . . ? H58D C58A H58E 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? Si1A C59A H59D 109.5 . . ? Si1A C59A H59E 109.5 . . ? Si1A C59A H59F 109.5 . . ? H59D C59A H59E 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? Si1A C60A H60D 109.5 . . ? Si1A C60A H60E 109.5 . . ? Si1A C60A H60F 109.5 . . ? H60D C60A H60E 109.5 . . ? H60D C60A H60F 109.5 . . ? H60E C60A H60F 109.5 . . ? C62 C61 C67 111.8(13) . . ? C66 C61 C62 122.1(12) . . ? C66 C61 C67 126.1(13) . . ? C61 C62 H62 121.0 . . ? C63 C62 C61 118.1(13) . . ? C63 C62 H62 121.0 . . ? C62 C63 H63 119.9 . . ? C64 C63 C62 120.2(13) . . ? C64 C63 H63 119.9 . . ? C63 C64 H64 118.0 . . ? C63 C64 C65 123.9(13) . . ? C65 C64 H64 118.0 . . ? C64 C65 H65 121.7 . . ? C64 C65 C66 116.6(13) . . ? C66 C65 H65 121.7 . . ? C61 C66 C65 118.5(13) . . ? C61 C66 H66 120.8 . . ? C65 C66 H66 120.8 . . ? C61 C67 H67A 109.5 . . ? C61 C67 H67B 109.5 . . ? C61 C67 H67C 109.5 . . ? H67A C67 H67B 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? N2 C11A H11C 109.3 . . ? N2 C11A H11D 109.3 . . ? N2 C11A C12A 111.6(10) . . ? H11C C11A H11D 108.0 . . ? C12A C11A H11C 109.3 . . ? C12A C11A H11D 109.3 . . ? C11A C12A H12C 110.3 . . ? C11A C12A H12D 110.3 . . ? H12C C12A H12D 108.6 . . ? C13A C12A C11A 106.9(12) . . ? C13A C12A H12C 110.3 . . ? C13A C12A H12D 110.3 . . ? C12A C13A H13C 111.2 . . ? C12A C13A H13D 111.2 . . ? C12A C13A C14A 102.6(11) . . ? H13C C13A H13D 109.2 . . ? C14A C13A H13C 111.2 . . ? C14A C13A H13D 111.2 . . ? C13A C14A H14C 111.5 . . ? C13A C14A H14D 111.5 . . ? H14C C14A H14D 109.3 . . ? C15A C14A C13A 101.3(12) . . ? C15A C14A H14C 111.5 . . ? C15A C14A H14D 111.5 . . ? N2 C15A C14A 107.5(11) . . ? N2 C15A H15C 110.2 . . ? N2 C15A H15D 110.2 . . ? C14A C15A H15C 110.2 . . ? C14A C15A H15D 110.2 . . ? H15C C15A H15D 108.5 . . ? N5 C39A H39C 109.5 . . ? N5 C39A H39D 109.5 . . ? N5 C39A C40A 110.8(15) . . ? H39C C39A H39D 108.1 . . ? C40A C39A H39C 109.5 . . ? C40A C39A H39D 109.5 . . ? C39A C40A H40C 109.6 . . ? C39A C40A H40D 109.6 . . ? H40C C40A H40D 108.2 . . ? C41A C40A C39A 110.1(19) . . ? C41A C40A H40C 109.6 . . ? C41A C40A H40D 109.6 . . ? C40A C41A H41C 110.1 . . ? C40A C41A H41D 110.1 . . ? C40A C41A C42A 108.1(18) . . ? H41C C41A H41D 108.4 . . ? C42A C41A H41C 110.1 . . ? C42A C41A H41D 110.1 . . ? C41A C42A H42C 109.1 . . ? C41A C42A H42D 109.1 . . ? C41A C42A C43A 112.6(16) . . ? H42C C42A H42D 107.8 . . ? C43A C42A H42C 109.1 . . ? C43A C42A H42D 109.1 . . ? N5 C43A C42A 118.7(15) . . ? N5 C43A H43C 107.6 . . ? N5 C43A H43D 107.6 . . ? C42A C43A H43C 107.6 . . ? C42A C43A H43D 107.6 . . ? H43C C43A H43D 107.1 . . ? 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 Lu1 N3 C16 C2 0.1(5) . . . . ? Lu1 N3 C17 C18 -94.7(4) . . . . ? Lu1 N3 C17 C22 84.1(4) . . . . ? Lu1 N6 C44 C30 2.6(5) . . . . ? Lu1 N6 C45 C46 -94.7(5) . . . . ? Lu1 N6 C45 C50 82.7(5) . . . . ? Lu1 C1 C2 C3 -178.3(3) . . . . ? Lu1 C1 C2 C16 1.3(5) . . . . ? Lu1 C29 C30 C31 178.5(3) . . . . ? Lu1 C29 C30 C44 -1.0(5) . . . . ? Lu1 C57 Si1 C58 45.9(7) . . . . ? Lu1 C57 Si1 C59 -70.9(7) . . . . ? Lu1 C57 Si1 C60 170.8(6) . . . . ? Lu1 C57 Si1A C58A 25(3) . . . . ? Lu1 C57 Si1A C59A -91(3) . . . . ? Lu1 C57 Si1A C60A 152(3) . . . . ? N1 C1 C2 C3 0.5(5) . . . . ? N1 C1 C2 C16 -179.9(4) . . . . ? N1 C9 C10 N2 -165.2(4) . . . . ? N2 C11 C12 C13 54.1(15) . . . . ? N2 C11A C12A C13A 61.7(15) . . . . ? C11 N2 C15 C14 58.7(13) . . . . ? C11 N2 C10 C9 -54.9(9) . . . . ? C11 C12 C13 C14 -44.4(18) . . . . ? C12 C13 C14 C15 41.8(18) . . . . ? C13 C14 C15 N2 -48.2(16) . . . . ? C15 N2 C11 C12 -60.3(12) . . . . ? C15 N2 C10 C9 178.9(8) . . . . ? N3 C17 C18 C19 179.2(4) . . . . ? N3 C17 C18 C23 -2.6(6) . . . . ? N3 C17 C22 C21 -179.2(4) . . . . ? N3 C17 C22 C26 4.3(6) . . . . ? N4 C29 C30 C31 -0.6(5) . . . . ? N4 C29 C30 C44 179.8(4) . . . . ? N4 C37 C38 N5 -161.0(5) . . . . ? N5 C39 C40 C41 -55.6(15) . . . . ? N5 C39A C40A C41A -68(3) . . . . ? C39 N5 C43 C42 -60.3(12) . . . . ? C39 N5 C38 C37 164.6(8) . . . . ? C39 C40 C41 C42 52.6(17) . . . . ? C40 C41 C42 C43 -52.5(18) . . . . ? C41 C42 C43 N5 56.4(15) . . . . ? C43 N5 C39 C40 60.4(13) . . . . ? C43 N5 C38 C37 -71.7(9) . . . . ? N6 C45 C46 C47 -179.0(4) . . . . ? N6 C45 C46 C51 1.0(7) . . . . ? N6 C45 C50 C49 179.9(4) . . . . ? N6 C45 C50 C54 2.0(7) . . . . ? C1 N1 C8 C3 2.0(5) . . . . ? C1 N1 C8 C7 -179.6(5) . . . . ? C1 N1 C9 C10 100.1(5) . . . . ? C1 C2 C3 C4 179.0(6) . . . . ? C1 C2 C3 C8 0.6(5) . . . . ? C1 C2 C16 N3 -1.0(7) . . . . ? C2 C3 C4 C5 -178.5(6) . . . . ? C2 C3 C8 N1 -1.5(5) . . . . ? C2 C3 C8 C7 179.9(5) . . . . ? C3 C2 C16 N3 178.5(5) . . . . ? C3 C4 C5 C6 -0.5(10) . . . . ? C4 C3 C8 N1 179.8(5) . . . . ? C4 C3 C8 C7 1.2(8) . . . . ? C4 C5 C6 C7 0.5(11) . . . . ? C5 C6 C7 C8 0.3(10) . . . . ? C6 C7 C8 N1 -179.4(5) . . . . ? C6 C7 C8 C3 -1.1(8) . . . . ? C8 N1 C1 Lu1 176.4(4) . . . . ? C8 N1 C1 C2 -1.5(5) . . . . ? C8 N1 C9 C10 -73.8(6) . . . . ? C8 C3 C4 C5 -0.3(9) . . . . ? C9 N1 C1 Lu1 1.9(8) . . . . ? C9 N1 C1 C2 -176.1(4) . . . . ? C9 N1 C8 C3 176.5(4) . . . . ? C9 N1 C8 C7 -5.0(8) . . . . ? C10 N2 C11 C12 175.1(8) . . . . ? C10 N2 C15 C14 -171.8(9) . . . . ? C10 N2 C11A C12A 177.8(9) . . . . ? C10 N2 C15A C14A -175.0(8) . . . . ? C16 N3 C17 C18 85.5(5) . . . . ? C16 N3 C17 C22 -95.7(5) . . . . ? C16 C2 C3 C4 -0.5(10) . . . . ? C16 C2 C3 C8 -178.9(5) . . . . ? C17 N3 C16 C2 179.9(4) . . . . ? C17 C18 C19 C20 -0.6(7) . . . . ? C17 C18 C23 C24 -100.0(6) . . . . ? C17 C18 C23 C25 135.4(6) . . . . ? C17 C22 C26 C27 -145.4(5) . . . . ? C17 C22 C26 C28 89.9(5) . . . . ? C18 C17 C22 C21 -0.5(6) . . . . ? C18 C17 C22 C26 -177.1(4) . . . . ? C18 C19 C20 C21 0.6(8) . . . . ? C19 C18 C23 C24 78.1(7) . . . . ? C19 C18 C23 C25 -46.5(8) . . . . ? C19 C20 C21 C22 -0.5(8) . . . . ? C20 C21 C22 C17 0.5(7) . . . . ? C20 C21 C22 C26 177.0(5) . . . . ? C21 C22 C26 C27 38.2(7) . . . . ? C21 C22 C26 C28 -86.5(6) . . . . ? C22 C17 C18 C19 0.5(6) . . . . ? C22 C17 C18 C23 178.7(5) . . . . ? C23 C18 C19 C20 -178.7(5) . . . . ? C29 N4 C36 C31 0.5(5) . . . . ? C29 N4 C36 C35 179.9(5) . . . . ? C29 N4 C37 C38 93.4(5) . . . . ? C29 C30 C31 C32 -177.9(6) . . . . ? C29 C30 C31 C36 1.0(5) . . . . ? C29 C30 C44 N6 -1.1(7) . . . . ? C30 C31 C32 C33 -179.2(6) . . . . ? C30 C31 C36 N4 -0.9(5) . . . . ? C30 C31 C36 C35 179.7(4) . . . . ? C31 C30 C44 N6 179.5(4) . . . . ? C31 C32 C33 C34 -2.5(10) . . . . ? C32 C31 C36 N4 178.2(4) . . . . ? C32 C31 C36 C35 -1.2(7) . . . . ? C32 C33 C34 C35 2.1(11) . . . . ? C33 C34 C35 C36 -1.2(10) . . . . ? C34 C35 C36 N4 -178.5(5) . . . . ? C34 C35 C36 C31 0.8(8) . . . . ? C36 N4 C29 Lu1 -178.5(4) . . . . ? C36 N4 C29 C30 0.1(5) . . . . ? C36 N4 C37 C38 -81.9(6) . . . . ? C36 C31 C32 C33 2.0(8) . . . . ? C37 N4 C29 Lu1 5.7(8) . . . . ? C37 N4 C29 C30 -175.7(4) . . . . ? C37 N4 C36 C31 176.3(4) . . . . ? C37 N4 C36 C35 -4.4(8) . . . . ? C38 N5 C39 C40 -174.3(9) . . . . ? C38 N5 C43 C42 177.7(8) . . . . ? C38 N5 C39A C40A -173.5(14) . . . . ? C38 N5 C43A C42A -179.2(18) . . . . ? C44 N6 C45 C46 89.8(5) . . . . ? C44 N6 C45 C50 -92.9(5) . . . . ? C44 C30 C31 C32 1.6(9) . . . . ? C44 C30 C31 C36 -179.6(4) . . . . ? C45 N6 C44 C30 178.9(4) . . . . ? C45 C46 C47 C48 -2.3(9) . . . . ? C45 C46 C51 C52 -97.7(7) . . . . ? C45 C46 C51 C53 138.1(6) . . . . ? C45 C50 C54 C55 91.9(6) . . . . ? C45 C50 C54 C56 -141.6(5) . . . . ? C46 C45 C50 C49 -2.8(7) . . . . ? C46 C45 C50 C54 179.3(4) . . . . ? C46 C47 C48 C49 -0.1(10) . . . . ? C47 C46 C51 C52 82.3(8) . . . . ? C47 C46 C51 C53 -41.8(8) . . . . ? C47 C48 C49 C50 1.1(10) . . . . ? C48 C49 C50 C45 0.4(8) . . . . ? C48 C49 C50 C54 178.3(5) . . . . ? C49 C50 C54 C55 -86.0(6) . . . . ? C49 C50 C54 C56 40.5(7) . . . . ? C50 C45 C46 C47 3.8(7) . . . . ? C50 C45 C46 C51 -176.2(5) . . . . ? C51 C46 C47 C48 177.7(6) . . . . ? C61 C62 C63 C64 2.7(18) . . . . ? C62 C61 C66 C65 1(3) . . . . ? C62 C63 C64 C65 -9(3) . . . . ? C63 C64 C65 C66 10(3) . . . . ? C64 C65 C66 C61 -6(3) . . . . ? C66 C61 C62 C63 1(2) . . . . ? C67 C61 C62 C63 -176.4(16) . . . . ? C67 C61 C66 C65 178(2) . . . . ? C11A N2 C10 C9 -81.4(10) . . . . ? C11A N2 C15A C14A 65.8(13) . . . . ? C11A C12A C13A C14A -66.7(15) . . . . ? C12A C13A C14A C15A 72.3(15) . . . . ? C13A C14A C15A N2 -71.7(14) . . . . ? C15A N2 C10 C9 158.3(9) . . . . ? C15A N2 C11A C12A -58.7(14) . . . . ? C39A N5 C38 C37 121.3(15) . . . . ? C39A N5 C43A C42A -45(3) . . . . ? C39A C40A C41A C42A 60(3) . . . . ? C40A C41A C42A C43A -47(3) . . . . ? C41A C42A C43A N5 41(3) . . . . ? C43A N5 C38 C37 -109.8(13) . . . . ? C43A N5 C39A C40A 56(2) . . . . ? _shelx_res_file ; TITL 210820d_0m_a.res in P-1 2a.res created by SHELXL-2018/3 at 19:51:27 on 16-Apr-2024 REM Old TITL 210820d_0m in P1 REM SHELXT solution in P-1 REM R1 0.111, Rweak 0.028, Alpha 0.042, Orientation as input REM Formula found by SHELXT: C56 Lu N8 O3 Si CELL 0.71073 13.4249 13.4551 18.955 73.095 84.897 70.203 ZERR 2 0.0007 0.0007 0.001 0.001 0.001 0.001 LATT 1 SFAC C H Lu N Si UNIT 127 174 2 12 2 DANG 2.52 C67 C66 C67 C62 SADI Si1 C57 Si1A C57 SADI 0.04 C67 C62 C67 C66 DFIX 1.39 C61 C66 C61 C62 C65 C64 RIGU C61 > C67 SADI Si1A C59A Si1 C59 Si1 C60 Si1A C60A Si1 C58 Si1A C58A DFIX 1.5 0.01 C67 C61 FLAT C61 C62 C63 C64 C65 C66 C67 DANG 2.42 C61 C65 SIMU 0.01 0.02 2 C57 Si1 C58 C60 Si1A C58A C60A C59 C59A SIMU 0.01 0.02 2 C61 > C67 DANG 2.41 C61 C63 ISOR 0.01 0.02 C67 C61 C62 C63 C64 C66 C65 SADI Si1 C58 Si1A C58A DFIX 1.38 C66 C65 C64 C63 C63 C62 SADI Si1A C59A Si1 C59 SADI Si1A C60A Si1 C60 DANG 2.39 C66 C64 DANG 2.4 C65 C63 C64 C62 SADI C61 C66 C66 C65 C65 C64 C64 C63 C63 C62 C62 C61 SADI 0.04 C61 C63 C61 C65 C62 C64 C66 C62 C65 C63 C66 C64 SADI N2 C15A N2 C15 N2 C11A N2 C11 SIMU 0.01 0.02 2 N2 > C15 C11A > C15A SADI N5 C39A N5 C39 N5 C43A N5 C43 SIMU 0.01 0.02 2 N5 > C43 C39A > C43A L.S. 10 PLAN 2 SIZE 0.19 0.2 0.21 TEMP 26.85 CONF LIST 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.057700 FVAR 0.32598 0.53708 0.67438 0.88718 LU1 3 0.694995 0.734115 0.737977 11.00000 0.04069 0.04399 = 0.04175 -0.00591 -0.00214 -0.01399 N1 4 0.629881 0.794045 0.915555 11.00000 0.03760 0.04771 = 0.04768 -0.01458 0.00512 -0.01103 SAME 0.02 0.04 N2 C11A > C15A N2 4 0.333805 0.891166 0.906839 11.00000 0.03590 0.06601 = 0.08359 -0.02359 0.00802 -0.01099 PART 1 C11 1 0.296113 1.000184 0.916058 21.00000 0.04603 0.07804 = 0.10197 -0.03093 0.00271 -0.00603 AFIX 23 H11A 2 0.346312 1.037906 0.894494 21.00000 -1.20000 H11B 2 0.291565 0.995224 0.968261 21.00000 -1.20000 AFIX 0 C12 1 0.187491 1.066826 0.879836 21.00000 0.05251 0.08984 = 0.11421 -0.01880 0.00182 -0.00042 AFIX 23 H12A 2 0.162400 1.137256 0.890821 21.00000 -1.20000 H12B 2 0.194270 1.080755 0.826767 21.00000 -1.20000 AFIX 0 C13 1 0.108512 1.009374 0.905606 21.00000 0.05008 0.09673 = 0.11504 -0.01279 0.00175 -0.00851 AFIX 23 H13A 2 0.047478 1.045228 0.872720 21.00000 -1.20000 H13B 2 0.084951 1.016604 0.954300 21.00000 -1.20000 AFIX 0 C14 1 0.151836 0.884049 0.909150 21.00000 0.05226 0.09642 = 0.10429 -0.00731 -0.00016 -0.02666 AFIX 23 H14A 2 0.105645 0.847285 0.939633 21.00000 -1.20000 H14B 2 0.151166 0.876164 0.859946 21.00000 -1.20000 AFIX 0 C15 1 0.262047 0.830228 0.940059 21.00000 0.04595 0.09108 = 0.09716 -0.01267 0.00294 -0.02421 AFIX 23 H15A 2 0.259503 0.821706 0.992725 21.00000 -1.20000 H15B 2 0.290156 0.757324 0.932882 21.00000 -1.20000 AFIX 0 PART 0 N3 4 0.852340 0.606197 0.795630 11.00000 0.03625 0.04292 = 0.04385 -0.01304 -0.00029 -0.00787 N4 4 0.824161 0.705849 0.564786 11.00000 0.05504 0.04418 = 0.04905 -0.01913 0.00187 -0.01578 SAME 0.02 0.04 N5 C39A > C43A N5 4 0.743934 0.470283 0.557832 11.00000 0.09011 0.06067 = 0.11374 -0.03618 -0.02278 -0.03093 PART 1 C39 1 0.640691 0.476770 0.534017 31.00000 0.10831 0.07831 = 0.16422 -0.02968 -0.02108 -0.03383 AFIX 23 H39A 2 0.637141 0.497891 0.480583 31.00000 -1.20000 H39B 2 0.585232 0.532343 0.551199 31.00000 -1.20000 AFIX 0 C40 1 0.623487 0.364511 0.565207 31.00000 0.11412 0.08600 = 0.17624 -0.02628 -0.01899 -0.04704 AFIX 23 H40A 2 0.619870 0.346862 0.618560 31.00000 -1.20000 H40B 2 0.556976 0.368023 0.546647 31.00000 -1.20000 AFIX 0 C41 1 0.710608 0.278704 0.543509 31.00000 0.11700 0.07138 = 0.16753 -0.03057 -0.01850 -0.04509 AFIX 23 H41A 2 0.706985 0.290306 0.490713 31.00000 -1.20000 H41B 2 0.703199 0.207475 0.567907 31.00000 -1.20000 AFIX 0 C42 1 0.814396 0.279110 0.563003 31.00000 0.11290 0.06125 = 0.15948 -0.03034 -0.02089 -0.02759 AFIX 23 H42A 2 0.870216 0.227401 0.542909 31.00000 -1.20000 H42B 2 0.822825 0.255439 0.616223 31.00000 -1.20000 AFIX 0 C43 1 0.824703 0.393387 0.533135 31.00000 0.09830 0.06544 = 0.14332 -0.02988 -0.00948 -0.02979 AFIX 23 H43A 2 0.892177 0.391907 0.548773 31.00000 -1.20000 H43B 2 0.823197 0.414099 0.479664 31.00000 -1.20000 AFIX 0 PART 0 N6 4 0.677341 0.923861 0.691125 11.00000 0.05205 0.03859 = 0.03894 -0.01357 0.00655 -0.01145 C1 1 0.686786 0.746134 0.863442 11.00000 0.03276 0.04676 = 0.04664 -0.01265 0.00794 -0.01377 C2 1 0.779786 0.668896 0.900598 11.00000 0.03682 0.05681 = 0.04374 -0.01537 0.00256 -0.01256 C3 1 0.777402 0.670475 0.976118 11.00000 0.03925 0.06228 = 0.04855 -0.02023 0.00275 -0.00938 C4 1 0.844489 0.613113 1.037150 11.00000 0.05536 0.09700 = 0.05313 -0.02820 -0.01107 0.00581 AFIX 43 H4 2 0.908996 0.560102 1.033269 11.00000 -1.20000 AFIX 0 C5 1 0.813345 0.636501 1.103267 11.00000 0.06908 0.12761 = 0.05615 -0.03291 -0.01422 -0.00594 AFIX 43 H5 2 0.857300 0.598297 1.144449 11.00000 -1.20000 AFIX 0 C6 1 0.717696 0.715925 1.109795 11.00000 0.06870 0.11870 = 0.05598 -0.04454 0.00316 -0.00965 AFIX 43 H6 2 0.699077 0.730269 1.155164 11.00000 -1.20000 AFIX 0 C7 1 0.650464 0.773354 1.051014 11.00000 0.05009 0.07991 = 0.06170 -0.03671 0.00583 -0.00974 AFIX 43 H7 2 0.586580 0.826795 1.055530 11.00000 -1.20000 AFIX 0 C8 1 0.680548 0.749402 0.983983 11.00000 0.04233 0.05717 = 0.04593 -0.01638 0.00266 -0.01435 C9 1 0.523340 0.875519 0.902313 11.00000 0.03883 0.05446 = 0.06027 -0.01126 0.00501 -0.00579 AFIX 23 H9A 2 0.511527 0.908803 0.849690 11.00000 -1.20000 H9B 2 0.517850 0.933166 0.924971 11.00000 -1.20000 AFIX 0 C10 1 0.439397 0.823360 0.933531 11.00000 0.04520 0.05972 = 0.07310 -0.00713 0.00368 -0.01098 AFIX 23 H10A 2 0.456878 0.754283 0.921281 11.00000 -1.20000 H10B 2 0.440493 0.806945 0.986845 11.00000 -1.20000 AFIX 0 C16 1 0.859476 0.602308 0.864273 11.00000 0.03368 0.05330 = 0.04244 -0.00949 -0.00341 -0.00581 AFIX 43 H16 2 0.919954 0.553335 0.890878 11.00000 -1.20000 AFIX 0 C17 1 0.938827 0.534387 0.764190 11.00000 0.03506 0.05195 = 0.04327 -0.01944 -0.00819 -0.00095 C18 1 0.939837 0.426801 0.772925 11.00000 0.06214 0.04820 = 0.05226 -0.01570 -0.00828 -0.01145 C19 1 1.024702 0.361402 0.740547 11.00000 0.07577 0.05244 = 0.07639 -0.02919 -0.01548 0.00096 AFIX 43 H19 2 1.028801 0.289333 0.745368 11.00000 -1.20000 AFIX 0 C20 1 1.100934 0.398872 0.702549 11.00000 0.06053 0.08499 = 0.06472 -0.04210 0.00012 0.00710 AFIX 43 H20 2 1.155619 0.352799 0.681551 11.00000 -1.20000 AFIX 0 C21 1 1.098198 0.504448 0.694736 11.00000 0.05059 0.08241 = 0.05768 -0.02600 0.00848 -0.00827 AFIX 43 H21 2 1.151487 0.528910 0.668781 11.00000 -1.20000 AFIX 0 C22 1 1.017403 0.574917 0.724880 11.00000 0.03974 0.06250 = 0.04876 -0.02301 0.00031 -0.00552 C23 1 0.857565 0.384178 0.815886 11.00000 0.07499 0.05336 = 0.10330 -0.01744 0.00072 -0.02360 AFIX 13 H23 2 0.797541 0.447868 0.821060 11.00000 -1.20000 AFIX 0 C24 1 0.896277 0.313950 0.892775 11.00000 0.13385 0.10837 = 0.11664 0.01744 0.02832 -0.03983 AFIX 137 H24A 2 0.955255 0.250515 0.889718 11.00000 -1.50000 H24B 2 0.840160 0.290813 0.919594 11.00000 -1.50000 H24C 2 0.917984 0.355952 0.917810 11.00000 -1.50000 AFIX 0 C25 1 0.816151 0.320371 0.777253 11.00000 0.14711 0.12680 = 0.23022 -0.07403 0.01894 -0.09252 AFIX 137 H25A 2 0.807693 0.357315 0.725459 11.00000 -1.50000 H25B 2 0.749072 0.316413 0.797629 11.00000 -1.50000 H25C 2 0.865718 0.247375 0.784444 11.00000 -1.50000 AFIX 0 C26 1 1.017078 0.689361 0.719479 11.00000 0.04774 0.06808 = 0.08832 -0.02852 0.01232 -0.02281 AFIX 13 H26 2 0.943591 0.734328 0.724431 11.00000 -1.20000 AFIX 0 C27 1 1.057068 0.744571 0.645452 11.00000 0.07089 0.09344 = 0.11129 -0.01749 0.01259 -0.03946 AFIX 137 H27A 2 1.132467 0.711732 0.643326 11.00000 -1.50000 H27B 2 1.039739 0.821634 0.640449 11.00000 -1.50000 H27C 2 1.024100 0.735004 0.606113 11.00000 -1.50000 AFIX 0 C28 1 1.079714 0.687321 0.782216 11.00000 0.09558 0.10607 = 0.12510 -0.05919 0.00551 -0.04842 AFIX 137 H28A 2 1.042276 0.671969 0.827468 11.00000 -1.50000 H28B 2 1.089168 0.757488 0.773530 11.00000 -1.50000 H28C 2 1.147649 0.631205 0.785666 11.00000 -1.50000 AFIX 0 C29 1 0.773729 0.757660 0.617101 11.00000 0.04878 0.04558 = 0.04227 -0.01363 -0.00161 -0.01587 C30 1 0.768386 0.867734 0.587262 11.00000 0.05520 0.04596 = 0.04031 -0.01387 0.00462 -0.01742 C31 1 0.817461 0.882487 0.516051 11.00000 0.05578 0.05069 = 0.04716 -0.01454 0.00404 -0.01965 C32 1 0.838275 0.968521 0.462896 11.00000 0.08568 0.06623 = 0.06146 -0.02480 0.02031 -0.03779 AFIX 43 H32 2 0.818893 1.037683 0.470709 11.00000 -1.20000 AFIX 0 C33 1 0.887278 0.951563 0.399048 11.00000 0.12346 0.08529 = 0.06590 -0.02140 0.03806 -0.05797 AFIX 43 H33 2 0.898653 1.010054 0.362690 11.00000 -1.20000 AFIX 0 C34 1 0.919875 0.848769 0.388150 11.00000 0.10685 0.10678 = 0.07182 -0.03933 0.04794 -0.05765 AFIX 43 H34 2 0.955169 0.838590 0.344986 11.00000 -1.20000 AFIX 0 C35 1 0.901766 0.760167 0.439395 11.00000 0.07370 0.07822 = 0.07067 -0.04224 0.01998 -0.02701 AFIX 43 H35 2 0.922954 0.691198 0.431100 11.00000 -1.20000 AFIX 0 C36 1 0.850900 0.777872 0.503561 11.00000 0.04706 0.05480 = 0.04957 -0.02012 0.00063 -0.01796 C37 1 0.840088 0.590946 0.571220 11.00000 0.06100 0.04412 = 0.06214 -0.02030 -0.00536 -0.00980 AFIX 23 H37A 2 0.843069 0.550373 0.622916 11.00000 -1.20000 H37B 2 0.907053 0.559394 0.549172 11.00000 -1.20000 AFIX 0 C38 1 0.751832 0.580273 0.533482 11.00000 0.09523 0.05994 = 0.09056 -0.02072 -0.02630 -0.02911 AFIX 23 H38A 2 0.685363 0.632353 0.542974 11.00000 -1.20000 H38B 2 0.763166 0.599155 0.480672 11.00000 -1.20000 AFIX 0 C44 1 0.720389 0.946966 0.626525 11.00000 0.05476 0.04031 = 0.04939 -0.00861 0.00009 -0.01653 AFIX 43 H44 2 0.719579 1.018829 0.605178 11.00000 -1.20000 AFIX 0 C45 1 0.633165 1.012229 0.725085 11.00000 0.05640 0.04201 = 0.05136 -0.01316 0.01665 -0.01767 C46 1 0.527928 1.077887 0.711609 11.00000 0.06665 0.04797 = 0.06337 -0.01049 0.01314 -0.00662 C47 1 0.488528 1.162817 0.743945 11.00000 0.07430 0.06504 = 0.08897 -0.02741 0.01625 0.00110 AFIX 43 H47 2 0.418957 1.209143 0.734037 11.00000 -1.20000 AFIX 0 C48 1 0.547925 1.180330 0.789299 11.00000 0.10424 0.06502 = 0.10073 -0.04800 0.03567 -0.01353 AFIX 43 H48 2 0.519343 1.238312 0.810296 11.00000 -1.20000 AFIX 0 C49 1 0.650875 1.112916 0.804865 11.00000 0.09339 0.07125 = 0.09257 -0.05165 0.02567 -0.03718 AFIX 43 H49 2 0.690888 1.125156 0.837065 11.00000 -1.20000 AFIX 0 C50 1 0.696488 1.026382 0.773214 11.00000 0.06491 0.05359 = 0.06371 -0.02344 0.01860 -0.03030 C51 1 0.456992 1.056911 0.662126 11.00000 0.06247 0.09692 = 0.08743 -0.01972 -0.01508 0.00889 AFIX 13 H51 2 0.489497 0.980862 0.659744 11.00000 -1.20000 AFIX 0 C52 1 0.449181 1.130402 0.584916 11.00000 0.17134 0.22760 = 0.09603 0.02538 -0.04936 -0.08344 AFIX 137 H52A 2 0.410671 1.204960 0.584836 11.00000 -1.50000 H52B 2 0.412864 1.107795 0.554258 11.00000 -1.50000 H52C 2 0.519005 1.125527 0.566196 11.00000 -1.50000 AFIX 0 C53 1 0.345654 1.068669 0.694383 11.00000 0.08328 0.16440 = 0.17038 -0.03952 -0.00101 -0.03092 AFIX 137 H53A 2 0.305873 1.048180 0.664685 11.00000 -1.50000 H53B 2 0.310173 1.143611 0.694725 11.00000 -1.50000 H53C 2 0.351436 1.021554 0.743871 11.00000 -1.50000 AFIX 0 C54 1 0.811136 0.954810 0.789431 11.00000 0.05450 0.06808 = 0.07523 -0.02653 0.00883 -0.02990 AFIX 13 H54 2 0.818878 0.885350 0.779054 11.00000 -1.20000 AFIX 0 C55 1 0.885498 1.006021 0.736836 11.00000 0.06696 0.10249 = 0.10449 -0.03629 0.03367 -0.04181 AFIX 137 H55A 2 0.864634 1.020091 0.686775 11.00000 -1.50000 H55B 2 0.956823 0.956167 0.744950 11.00000 -1.50000 H55C 2 0.881558 1.073844 0.745878 11.00000 -1.50000 AFIX 0 C56 1 0.845383 0.925852 0.869046 11.00000 0.07964 0.11083 = 0.09610 -0.03835 0.00337 -0.04866 AFIX 137 H56A 2 0.859421 0.986860 0.877495 11.00000 -1.50000 H56B 2 0.908390 0.862680 0.878914 11.00000 -1.50000 H56C 2 0.790015 0.909688 0.901117 11.00000 -1.50000 AFIX 0 SAME 0.02 0.04 C57 Si1A C58A C59A C60A C57 1 0.582990 0.640937 0.732702 11.00000 0.07448 0.12257 = 0.10119 -0.02324 -0.00689 -0.05315 AFIX 23 H57A 2 0.624843 0.584118 0.710078 11.00000 -1.20000 H57B 2 0.575349 0.602823 0.783806 11.00000 -1.20000 AFIX 0 PART 1 SI1 5 0.452633 0.684253 0.693517 41.00000 0.06166 0.12323 = 0.10114 -0.05575 -0.00004 -0.03949 C58 1 0.451170 0.779665 0.598266 41.00000 0.12096 0.13503 = 0.09324 -0.03740 -0.02330 -0.01846 AFIX 137 H58A 2 0.487268 0.829823 0.599299 41.00000 -1.50000 H58B 2 0.379269 0.820303 0.582175 41.00000 -1.50000 H58C 2 0.486226 0.737488 0.564789 41.00000 -1.50000 AFIX 0 C59 1 0.353095 0.764317 0.749211 41.00000 0.12042 0.15996 = 0.16218 -0.06418 0.04125 -0.04585 AFIX 137 H59A 2 0.347218 0.716398 0.796890 41.00000 -1.50000 H59B 2 0.285574 0.795396 0.724450 41.00000 -1.50000 H59C 2 0.375385 0.822264 0.754889 41.00000 -1.50000 AFIX 0 C60 1 0.406923 0.566673 0.692804 41.00000 0.10531 0.15417 = 0.15539 -0.06569 -0.00147 -0.06583 AFIX 137 H60A 2 0.449545 0.528276 0.659370 41.00000 -1.50000 H60B 2 0.334147 0.594758 0.677155 41.00000 -1.50000 H60C 2 0.413789 0.517086 0.741523 41.00000 -1.50000 AFIX 0 PART 2 SI1A 5 0.449295 0.698227 0.698601 -41.00000 0.08372 0.12981 = 0.10620 -0.05279 -0.00094 -0.04089 C58A 1 0.431931 0.836535 0.631136 -41.00000 0.10070 0.13522 = 0.10814 -0.04603 -0.00822 -0.02535 AFIX 3 H58D 2 0.420491 0.890055 0.657816 -41.00000 -1.50000 H58E 2 0.372161 0.856875 0.599416 -41.00000 -1.50000 H58F 2 0.494581 0.833485 0.601976 -41.00000 -1.50000 AFIX 0 C59A 1 0.368649 0.717806 0.783244 -41.00000 0.09338 0.13335 = 0.13106 -0.06229 0.02069 -0.06090 AFIX 137 H59D 2 0.370012 0.647446 0.815310 -41.00000 -1.50000 H59E 2 0.296865 0.762104 0.768840 -41.00000 -1.50000 H59F 2 0.398034 0.753830 0.808653 -41.00000 -1.50000 AFIX 0 C60A 1 0.396059 0.613462 0.659210 -41.00000 0.08811 0.13967 = 0.12137 -0.05568 -0.00283 -0.04434 AFIX 137 H60D 2 0.431049 0.605883 0.613707 -41.00000 -1.50000 H60E 2 0.321362 0.649036 0.650215 -41.00000 -1.50000 H60F 2 0.408493 0.542040 0.693528 -41.00000 -1.50000 AFIX 0 PART -1 C61 1 0.470049 0.489851 0.962939 10.50000 0.18562 0.14397 = 0.17036 -0.02936 -0.00276 -0.05977 C62 1 0.393449 0.520002 1.015225 10.50000 0.17264 0.14400 = 0.17342 -0.01685 0.00681 -0.05786 AFIX 43 H62 2 0.324059 0.522902 1.010605 10.50000 -1.20000 AFIX 0 C63 1 0.423879 0.544960 1.073105 10.50000 0.17192 0.15098 = 0.16639 -0.01551 0.01097 -0.05380 AFIX 43 H63 2 0.375564 0.562189 1.109612 10.50000 -1.20000 AFIX 0 C64 1 0.521708 0.544679 1.077339 10.50000 0.17611 0.15120 = 0.15963 -0.02146 -0.00032 -0.05083 AFIX 43 H64 2 0.537279 0.571512 1.113516 10.50000 -1.20000 AFIX 0 C65 1 0.602974 0.506557 1.030807 10.50000 0.16430 0.13408 = 0.15846 -0.02396 0.00971 -0.05570 AFIX 43 H65 2 0.673075 0.496983 1.039791 10.50000 -1.20000 AFIX 0 C66 1 0.573243 0.483164 0.969145 10.50000 0.17179 0.13119 = 0.15790 -0.02571 0.01273 -0.05111 AFIX 43 H66 2 0.622595 0.463715 0.933684 10.50000 -1.20000 AFIX 0 C67 1 10.423420 0.471955 0.900708 10.50000 0.27617 0.21690 = 0.22232 -0.05249 -0.04846 -0.07878 AFIX 137 H67A 2 0.397258 0.411147 0.919201 10.50000 -1.50000 H67B 2 0.476846 0.456223 0.864607 10.50000 -1.50000 H67C 2 0.366245 0.537016 0.878399 10.50000 -1.50000 AFIX 0 PART 2 C11A 1 0.294920 0.968356 0.949738 -21.00000 0.04869 0.08153 = 0.09887 -0.03101 -0.00010 0.00028 AFIX 23 H11C 2 0.343114 1.009592 0.945506 -21.00000 -1.20000 H11D 2 0.292668 0.928715 1.001228 -21.00000 -1.20000 AFIX 0 C12A 1 0.183335 1.048867 0.924017 -21.00000 0.05380 0.08832 = 0.10579 -0.03008 0.00072 0.00139 AFIX 23 H12C 2 0.159390 1.101655 0.952650 -21.00000 -1.20000 H12D 2 0.184051 1.088591 0.872394 -21.00000 -1.20000 AFIX 0 C13A 1 0.111560 0.981339 0.935249 -21.00000 0.04949 0.09776 = 0.11396 -0.00965 0.00770 -0.01123 AFIX 23 H13C 2 0.038394 1.027656 0.924723 -21.00000 -1.20000 H13D 2 0.117199 0.933750 0.985247 -21.00000 -1.20000 AFIX 0 C14A 1 0.155299 0.911040 0.876660 -21.00000 0.05372 0.09900 = 0.11320 -0.01497 -0.00648 -0.02308 AFIX 23 H14C 2 0.107496 0.873467 0.871134 -21.00000 -1.20000 H14D 2 0.166681 0.957001 0.828835 -21.00000 -1.20000 AFIX 0 C15A 1 0.260048 0.829578 0.913331 -21.00000 0.05174 0.09079 = 0.10301 -0.01937 0.00110 -0.01831 AFIX 23 H15C 2 0.248959 0.796276 0.964834 -21.00000 -1.20000 H15D 2 0.288522 0.771697 0.889012 -21.00000 -1.20000 AFIX 0 C39A 1 0.648912 0.456566 0.588987 -31.00000 0.11486 0.07692 = 0.15314 -0.02941 -0.00833 -0.03618 AFIX 23 H39C 2 0.593031 0.492085 0.551903 -31.00000 -1.20000 H39D 2 0.629005 0.491324 0.628695 -31.00000 -1.20000 AFIX 0 C40A 1 0.660910 0.334680 0.618884 -31.00000 0.12051 0.08250 = 0.16649 -0.02071 -0.00711 -0.04153 AFIX 23 H40C 2 0.721987 0.297255 0.651662 -31.00000 -1.20000 H40D 2 0.598674 0.326551 0.646877 -31.00000 -1.20000 AFIX 0 C41A 1 0.674041 0.285288 0.558334 -31.00000 0.11305 0.07124 = 0.16640 -0.02813 -0.01459 -0.04066 AFIX 23 H41C 2 0.612836 0.321799 0.525628 -31.00000 -1.20000 H41D 2 0.680888 0.208081 0.577310 -31.00000 -1.20000 AFIX 0 C42A 1 0.770542 0.297348 0.517802 -31.00000 0.11310 0.06956 = 0.15868 -0.03212 -0.01065 -0.02999 AFIX 23 H42C 2 0.772500 0.278943 0.471759 -31.00000 -1.20000 H42D 2 0.832341 0.245783 0.546779 -31.00000 -1.20000 AFIX 0 C43A 1 0.775592 0.413367 0.501301 -31.00000 0.10537 0.06994 = 0.15050 -0.02742 -0.00860 -0.02908 AFIX 23 H43C 2 0.847911 0.410010 0.488098 -31.00000 -1.20000 H43D 2 0.731794 0.458315 0.458020 -31.00000 -1.20000 AFIX 0 HKLF 4 REM 210820d_0m_a.res in P-1 REM wR2 = 0.1120, GooF = S = 0.992, Restrained GooF = 0.999 for all data REM R1 = 0.0490 for 10270 Fo > 4sig(Fo) and 0.0775 for all 13993 data REM 818 parameters refined using 628 restraints END WGHT 0.0577 0.0000 REM Highest difference peak 1.306, deepest hole -0.653, 1-sigma level 0.087 Q1 1 0.6244 0.7349 0.7466 11.00000 0.05 1.31 Q2 1 0.6788 0.6787 0.7709 11.00000 0.05 1.25 ; _shelx_res_checksum 87216 _shelx_hkl_file ; -1 0 0 368.06 10.10 -1 0 0 386.86 9.90 1 0 0 377.36 9.90 -2 0 0 2642.74 64.99 -2 0 0 2575.84 65.29 -2 0 0 2568.94 63.69 2 0 0 2658.83 64.89 -3 0 0 32.00 5.00 -3 0 0 45.30 5.30 -3 0 0 39.70 2.30 3 0 0 46.30 5.80 -4 0 0 198.28 10.20 -4 0 0 206.48 8.80 -4 0 0 197.38 5.80 4 0 0 200.98 8.90 -5 0 0 1922.91 51.99 -5 0 0 1939.21 47.70 -5 0 0 1968.40 51.09 5 0 0 1904.11 50.69 -6 0 0 897.61 28.50 -6 0 0 903.91 26.90 -6 0 0 918.61 22.90 6 0 0 922.71 27.00 -7 0 0 437.76 18.40 -7 0 0 428.76 16.40 7 0 0 419.86 16.50 -8 0 0 862.31 27.20 -8 0 0 809.72 29.30 8 0 0 853.31 27.30 -9 0 0 -0.20 8.40 -9 0 0 7.00 6.60 9 0 0 -7.30 7.50 -10 0 0 137.19 14.80 -10 0 0 152.48 13.50 10 0 0 133.19 14.00 -11 0 0 48.40 8.90 -11 0 0 48.90 11.80 11 0 0 52.99 10.60 -12 0 0 64.79 12.20 12 0 0 79.89 11.20 12 0 0 63.89 10.50 -13 0 0 189.38 19.50 13 0 0 189.18 17.50 13 0 0 194.58 16.60 -14 0 0 8.90 11.20 14 0 0 -9.20 9.20 14 0 0 7.00 9.80 -15 0 0 62.59 15.60 15 0 0 54.69 14.10 -16 0 0 29.70 16.60 16 0 0 6.30 14.10 -16 1 0 51.09 19.10 15 -1 0 -3.70 11.70 15 -1 0 -6.50 10.10 -15 1 0 17.10 14.40 14 -1 0 52.69 11.40 14 -1 0 75.19 13.00 -14 1 0 70.19 14.30 13 -1 0 18.50 10.30 -13 1 0 6.70 8.40 12 -1 0 204.38 16.80 -12 1 0 228.98 19.60 -12 1 0 176.78 15.90 11 -1 0 239.68 17.00 -11 1 0 254.37 19.50 -11 1 0 258.27 16.60 10 -1 0 42.40 10.80 -10 1 0 41.00 11.00 -10 1 0 44.80 8.50 9 -1 0 367.06 18.50 -9 1 0 329.77 19.70 -9 1 0 388.86 17.90 8 -1 0 83.99 9.70 -8 1 0 61.39 8.30 -8 1 0 64.89 10.50 7 -1 0 228.38 12.60 -7 1 0 242.78 12.00 -7 1 0 214.08 13.90 6 -1 0 97.69 8.90 -6 1 0 94.49 7.30 -6 1 0 84.09 9.70 5 -1 0 1023.70 29.40 -5 1 0 1017.80 30.40 -5 1 0 1035.00 29.40 4 -1 0 1000.60 28.10 4 -1 0 991.40 25.10 -4 1 0 1029.40 28.90 -4 1 0 988.60 28.00 3 -1 0 1442.16 38.60 3 -1 0 1477.25 36.30 -3 1 0 1468.35 38.40 -3 1 0 1456.15 38.90 2 -1 0 389.46 10.30 2 -1 0 386.56 11.60 -2 1 0 382.96 11.60 1 -1 0 1661.93 42.60 1 -1 0 1716.93 42.10 -1 1 0 1726.03 42.70 0 -1 0 33.00 1.70 0 1 0 35.10 1.60 0 1 0 32.90 1.70 -1 -1 0 6783.12 170.68 -1 -1 0 6737.83 173.68 1 1 0 7002.10 169.98 1 1 0 6862.51 172.88 -2 -1 0 18.20 2.10 -2 -1 0 17.70 2.20 2 1 0 15.20 1.90 2 1 0 19.80 2.10 -3 -1 0 1307.47 33.50 -3 -1 0 1289.57 34.80 3 1 0 1336.57 33.70 3 1 0 1278.57 34.00 -4 -1 0 1192.58 30.70 -4 -1 0 1149.69 32.90 4 1 0 1187.48 32.00 4 1 0 1212.08 31.70 -5 -1 0 26.10 4.10 -5 -1 0 31.60 3.60 -5 -1 0 21.80 5.00 5 1 0 22.40 4.30 5 1 0 37.30 4.80 -6 -1 0 1257.47 34.80 -6 -1 0 1176.48 35.80 -6 -1 0 1213.68 31.60 6 1 0 1267.97 34.20 6 1 0 1233.28 34.60 -7 -1 0 555.94 21.10 -7 -1 0 574.24 15.90 -7 -1 0 611.74 20.20 7 1 0 570.54 20.00 7 1 0 597.64 19.60 -8 -1 0 95.29 10.80 -8 -1 0 89.49 4.50 8 1 0 97.69 9.60 8 1 0 87.69 9.70 -9 -1 0 617.04 25.80 9 1 0 763.02 25.00 9 1 0 673.83 24.50 -10 -1 0 22.60 9.20 10 1 0 26.30 8.40 10 1 0 31.20 8.80 -11 -1 0 107.49 14.40 11 1 0 109.09 13.90 11 1 0 145.89 15.30 -12 -1 0 261.77 19.70 12 1 0 233.98 16.70 12 1 0 259.27 16.50 -13 -1 0 6.00 8.60 13 1 0 2.00 8.40 13 1 0 1.40 7.50 -14 -1 0 158.08 18.30 14 1 0 131.89 16.70 14 1 0 142.39 17.70 -15 -1 0 13.10 11.70 15 1 0 -1.20 10.30 -16 -1 0 83.89 19.00 16 1 0 54.09 15.10 15 -2 0 48.00 14.80 15 -2 0 31.40 13.10 -15 2 0 56.79 17.90 -15 2 0 23.00 11.20 14 -2 0 -23.40 9.90 -14 2 0 7.60 8.90 -14 2 0 18.00 13.20 13 -2 0 99.59 13.30 -13 2 0 101.69 13.20 -13 2 0 97.19 15.10 12 -2 0 111.49 13.30 -12 2 0 88.49 13.80 -12 2 0 95.79 12.20 11 -2 0 77.49 11.50 -11 2 0 101.49 13.60 -11 2 0 81.39 10.70 10 -2 0 289.27 18.80 -10 2 0 301.37 20.40 -10 2 0 284.57 17.30 9 -2 0 6.00 8.80 -9 2 0 4.90 7.10 -9 2 0 9.10 9.30 8 -2 0 294.97 16.50 -8 2 0 266.07 15.00 -8 2 0 283.47 17.80 7 -2 0 191.78 13.00 -7 2 0 192.58 13.60 -7 2 0 194.08 11.30 6 -2 0 21.10 6.30 6 -2 0 22.50 2.70 -6 2 0 13.50 5.10 -6 2 0 21.10 6.70 5 -2 0 935.41 24.80 5 -2 0 950.00 28.40 -5 2 0 971.40 29.30 -5 2 0 974.10 28.30 4 -2 0 554.94 15.30 4 -2 0 551.04 18.10 -4 2 0 546.95 17.50 -4 2 0 568.04 18.30 3 -2 0 605.74 18.30 3 -2 0 609.04 16.60 -3 2 0 591.64 18.30 2 -2 0 945.51 24.60 2 -2 0 912.51 25.50 -2 2 0 911.41 25.30 -2 2 0 930.31 25.10 1 -2 0 307.87 9.80 1 -2 0 319.27 10.10 -1 2 0 296.07 9.80 -1 2 0 296.57 8.90 0 -2 0 1303.37 33.70 0 2 0 1326.87 32.10 0 2 0 1298.57 33.20 0 2 0 1272.47 33.40 -1 -2 0 417.76 11.10 -1 -2 0 420.36 12.60 1 2 0 421.36 12.50 1 2 0 412.56 11.40 -2 -2 0 744.73 21.10 -2 -2 0 761.22 20.30 2 2 0 760.92 19.70 2 2 0 754.72 21.40 -3 -2 0 3246.48 83.29 3 2 0 3307.87 82.19 3 2 0 3395.46 83.59 -4 -2 0 194.18 9.40 4 2 0 198.48 8.10 4 2 0 194.48 9.40 -5 -2 0 442.36 14.70 -5 -2 0 457.75 16.00 5 2 0 461.25 15.50 5 2 0 446.46 14.40 -6 -2 0 652.43 19.30 -6 -2 0 629.44 21.40 6 2 0 654.93 20.90 6 2 0 646.74 19.70 -7 -2 0 260.07 10.10 -7 -2 0 232.78 13.60 7 2 0 253.17 12.60 7 2 0 247.88 11.70 -8 -2 0 1256.07 39.10 -8 -2 0 1303.27 33.80 8 2 0 1213.68 36.90 8 2 0 1256.67 36.10 9 2 0 76.49 9.60 9 2 0 66.99 8.40 -10 -2 0 101.39 12.80 10 2 0 104.09 10.70 10 2 0 106.69 13.00 -11 -2 0 81.09 12.90 11 2 0 95.29 11.60 11 2 0 78.89 11.60 -12 -2 0 18.20 9.90 12 2 0 27.20 8.90 12 2 0 14.10 8.80 -13 -2 0 246.88 20.10 13 2 0 277.97 17.60 13 2 0 236.08 18.30 -14 -2 0 3.10 9.10 14 2 0 -22.10 8.80 -15 -2 0 84.89 16.00 15 2 0 89.59 14.70 -16 -2 0 81.29 19.00 16 2 0 26.30 14.60 15 -3 0 -7.20 11.90 -15 3 0 -11.70 14.90 14 -3 0 58.29 13.60 -14 3 0 58.49 11.40 -14 3 0 69.89 16.40 13 -3 0 22.00 11.30 -13 3 0 51.09 13.60 -13 3 0 26.00 9.50 12 -3 0 31.80 11.60 -12 3 0 34.40 10.10 -12 3 0 31.10 11.50 11 -3 0 169.08 17.60 -11 3 0 166.28 17.60 -11 3 0 141.49 14.90 10 -3 0 4.10 9.20 -10 3 0 21.90 9.60 -10 3 0 -2.70 7.00 9 -3 0 364.96 20.20 -9 3 0 312.27 17.70 -9 3 0 290.27 20.20 8 -3 0 148.59 15.30 -8 3 0 164.98 13.50 -8 3 0 211.08 16.40 7 -3 0 6.80 7.70 -7 3 0 10.50 6.70 -7 3 0 13.20 8.00 6 -3 0 745.03 20.50 6 -3 0 713.33 24.80 -6 3 0 720.53 24.30 -6 3 0 739.53 25.20 5 -3 0 9.20 5.20 5 -3 0 11.20 3.90 -5 3 0 8.70 4.60 4 -3 0 2021.30 54.69 4 -3 0 2078.89 52.39 -4 3 0 2041.50 54.59 3 -3 0 552.14 16.30 3 -3 0 533.35 17.70 -3 3 0 546.85 17.60 -3 3 0 549.25 17.10 2 -3 0 333.07 11.90 2 -3 0 344.27 11.90 -2 3 0 327.07 12.10 -2 3 0 338.87 11.10 1 -3 0 22.00 5.00 1 -3 0 16.80 4.30 -1 3 0 18.60 3.00 -1 3 0 16.30 4.30 -1 3 0 13.90 4.50 0 -3 0 1000.10 28.30 0 3 0 969.70 27.60 0 3 0 1019.30 27.30 0 3 0 1034.10 25.40 -1 -3 0 3178.98 77.79 -1 -3 0 3130.59 80.29 1 3 0 3116.69 80.09 1 3 0 3235.38 78.99 -2 -3 0 6704.33 166.68 -2 -3 0 6657.23 168.28 2 3 0 6711.33 167.88 2 3 0 6623.34 171.78 -3 -3 0 786.52 22.30 -3 -3 0 767.92 23.90 3 3 0 792.92 21.30 3 3 0 795.82 24.50 -4 -3 0 2173.88 57.19 -4 -3 0 2114.19 56.39 4 3 0 2233.78 55.09 4 3 0 2169.68 57.19 -5 -3 0 351.56 16.40 -5 -3 0 375.76 14.40 5 3 0 414.36 12.70 5 3 0 398.56 14.80 -6 -3 0 44.20 6.00 -6 -3 0 47.80 6.70 6 3 0 31.60 5.40 6 3 0 33.50 4.60 -7 -3 0 895.01 26.60 -7 -3 0 863.61 28.20 7 3 0 890.31 25.70 7 3 0 831.22 27.10 -8 -3 0 22.40 5.40 -8 -3 0 30.00 7.80 8 3 0 26.60 6.00 8 3 0 16.20 6.20 -9 -3 0 418.76 20.20 -9 -3 0 435.66 15.90 9 3 0 397.26 18.20 9 3 0 393.16 17.00 -10 -3 0 337.67 20.40 10 3 0 365.96 17.00 10 3 0 318.27 18.20 -11 -3 0 158.48 17.80 11 3 0 145.39 15.80 11 3 0 180.38 15.10 -12 -3 0 374.86 21.80 12 3 0 352.16 18.70 12 3 0 333.47 19.10 -13 -3 0 12.00 9.20 13 3 0 14.50 8.70 -14 -3 0 96.99 14.40 14 3 0 82.79 13.80 -15 -3 0 79.09 14.80 15 3 0 33.00 11.60 -16 -3 0 33.70 15.10 16 3 0 16.90 13.50 17 3 0 45.60 17.80 14 -4 0 5.70 12.40 -14 4 0 3.50 9.80 13 -4 0 46.20 13.80 -13 4 0 77.09 15.80 -13 4 0 51.59 11.20 12 -4 0 70.89 14.20 -12 4 0 79.19 14.10 -12 4 0 87.29 12.40 11 -4 0 -16.40 8.90 -11 4 0 -8.20 7.50 -11 4 0 13.90 9.70 10 -4 0 297.67 20.40 -10 4 0 292.07 19.70 -10 4 0 282.37 17.90 9 -4 0 91.29 12.80 -9 4 0 90.49 12.40 -9 4 0 65.79 9.90 8 -4 0 198.28 15.80 -8 4 0 196.48 18.10 -8 4 0 154.58 14.50 7 -4 0 379.96 19.50 -7 4 0 400.36 23.20 -7 4 0 347.57 16.90 6 -4 0 -0.70 5.30 6 -4 0 2.10 6.70 -6 4 0 8.30 6.10 5 -4 0 789.62 26.10 5 -4 0 793.82 23.60 -5 4 0 822.52 26.00 -5 4 0 804.12 26.10 4 -4 0 73.19 8.00 4 -4 0 59.49 7.50 -4 4 0 77.19 7.90 -4 4 0 54.29 6.50 3 -4 0 664.83 20.40 3 -4 0 666.33 21.10 -3 4 0 648.84 20.80 -3 4 0 651.73 20.00 2 -4 0 1590.74 43.40 2 -4 0 1604.74 43.10 -2 4 0 1597.84 43.60 -2 4 0 1637.54 41.80 1 -4 0 21.20 4.30 1 -4 0 21.50 5.10 -1 4 0 23.20 2.80 -1 4 0 20.00 4.10 -1 4 0 20.90 4.40 0 -4 0 1628.74 44.30 0 4 0 1637.54 43.40 0 4 0 1649.44 44.10 0 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535.15 24.80 -8 -7 0 76.59 9.60 -8 -7 0 69.49 12.40 8 7 0 63.79 6.70 8 7 0 63.09 11.90 -9 -7 0 235.98 15.50 -9 -7 0 212.08 18.00 9 7 0 250.77 16.50 9 7 0 223.38 19.40 -10 -7 0 329.57 19.10 10 7 0 306.57 20.80 -11 -7 0 14.10 9.30 -11 -7 0 26.90 10.10 11 7 0 0.80 11.70 -12 -7 0 148.69 15.90 12 7 0 168.08 17.60 -13 -7 0 36.70 10.20 13 7 0 50.79 14.20 -14 -7 0 112.29 15.90 14 7 0 79.59 16.00 -15 -7 0 67.89 13.70 15 7 0 90.59 16.90 -16 -7 0 -2.90 10.50 16 7 0 -26.80 14.60 -17 -7 0 64.99 15.10 17 7 0 5.10 19.20 11 -8 0 -17.00 12.10 -11 8 0 -2.80 9.30 10 -8 0 49.60 16.10 -10 8 0 51.39 11.20 9 -8 0 27.90 12.30 -9 8 0 30.00 10.60 8 -8 0 -2.40 11.70 -8 8 0 8.50 8.60 7 -8 0 147.39 18.80 -7 8 0 140.09 15.60 6 -8 0 49.20 11.90 -6 8 0 24.40 9.20 5 -8 0 269.57 18.90 -5 8 0 247.58 17.10 4 -8 0 52.29 10.70 4 -8 0 41.20 11.10 -4 8 0 36.60 9.10 3 -8 0 40.70 10.40 3 -8 0 23.20 8.60 -3 8 0 21.50 8.00 2 -8 0 443.16 19.50 2 -8 0 467.35 22.40 -2 8 0 382.56 18.40 1 -8 0 145.39 15.70 1 -8 0 157.68 12.80 -1 8 0 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12.20 -7 10 -3 10.50 9.70 7 -10 3 2.50 13.40 -8 10 -3 75.89 13.10 8 -10 3 47.30 16.90 16 9 -3 28.00 21.40 -16 -9 3 55.29 14.30 15 9 -3 5.70 18.80 -15 -9 3 26.20 11.40 14 9 -3 31.50 16.90 -14 -9 3 45.20 12.00 13 9 -3 36.50 16.30 -13 -9 3 40.80 11.50 12 9 -3 6.50 13.10 -12 -9 3 21.00 9.50 -12 -9 3 12.60 9.40 11 9 -3 120.19 17.70 -11 -9 3 93.09 14.00 -11 -9 3 93.49 12.10 10 9 -3 32.80 13.00 -10 -9 3 29.80 8.50 -10 -9 3 40.40 11.90 9 9 -3 31.20 11.60 -9 -9 3 41.80 12.20 -9 -9 3 41.00 8.70 8 9 -3 204.98 21.80 -8 -9 3 207.88 13.90 -8 -9 3 211.38 20.50 7 9 -3 5.40 12.10 -7 -9 3 3.60 6.60 -7 -9 3 -4.70 11.00 6 9 -3 95.39 15.30 -6 -9 3 114.19 14.60 -6 -9 3 153.48 12.40 5 9 -3 177.48 17.80 -5 -9 3 227.58 14.00 -5 -9 3 190.28 17.70 4 9 -3 120.49 15.30 -4 -9 3 141.99 17.00 -4 -9 3 124.19 10.60 3 9 -3 250.37 20.70 -3 -9 3 286.87 13.80 -3 -9 3 239.38 21.20 2 9 -3 12.10 10.70 -2 -9 3 10.50 12.10 1 9 -3 252.37 19.60 -1 -9 3 255.67 15.20 -1 -9 3 194.78 19.90 0 9 -3 244.68 17.70 0 -9 3 253.07 21.00 0 -9 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7.30 -6 -8 3 30.50 11.10 5 8 -3 214.38 10.50 5 8 -3 194.68 17.20 -5 -8 3 212.28 12.10 -5 -8 3 164.88 16.10 4 8 -3 457.35 24.20 4 8 -3 494.55 17.20 -4 -8 3 488.55 17.70 -4 -8 3 503.85 24.90 3 8 -3 15.20 10.10 3 8 -3 24.90 6.10 -3 -8 3 23.80 11.10 -3 -8 3 32.20 6.10 2 8 -3 416.86 15.50 2 8 -3 380.36 21.20 -2 -8 3 380.46 21.00 -2 -8 3 408.96 16.40 1 8 -3 154.48 15.80 -1 -8 3 168.28 17.50 -1 -8 3 153.18 11.60 0 8 -3 146.79 15.40 0 -8 3 146.89 17.10 0 -8 3 160.38 12.50 -1 8 -3 427.16 21.00 1 -8 3 448.46 20.20 1 -8 3 417.86 22.50 -2 8 -3 3.60 8.40 2 -8 3 -3.10 7.70 2 -8 3 3.20 9.80 -3 8 -3 123.79 14.80 3 -8 3 138.29 17.20 3 -8 3 121.19 13.50 -4 8 -3 103.29 12.40 4 -8 3 148.09 20.20 4 -8 3 133.09 15.50 -5 8 -3 13.10 7.30 5 -8 3 5.30 9.00 -6 8 -3 282.77 18.60 6 -8 3 267.07 20.20 -7 8 -3 -5.80 8.20 7 -8 3 7.90 9.60 -8 8 -3 60.89 11.70 8 -8 3 61.69 13.80 -9 8 -3 87.19 13.10 9 -8 3 72.89 16.20 -10 8 -3 5.20 9.20 10 -8 3 12.40 12.90 -11 8 -3 38.20 11.80 16 7 -3 61.69 22.10 -16 -7 3 95.79 16.20 15 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668.43 28.50 -7 -6 3 687.73 24.40 -7 -6 3 699.53 27.80 6 6 -3 353.86 20.10 6 6 -3 337.17 10.80 -6 -6 3 331.77 14.80 -6 -6 3 336.97 19.20 5 6 -3 342.47 11.00 5 6 -3 321.47 17.80 -5 -6 3 334.87 17.50 -5 -6 3 339.97 14.00 4 6 -3 984.90 26.80 4 6 -3 973.40 33.30 -4 -6 3 982.90 28.90 -4 -6 3 1001.30 33.40 3 6 -3 13.60 7.40 -3 -6 3 18.90 8.00 -3 -6 3 12.80 4.40 -3 -6 3 13.80 3.60 2 6 -3 250.67 14.80 2 6 -3 261.27 10.90 -2 -6 3 247.98 14.70 -2 -6 3 246.68 10.30 1 6 -3 313.17 15.60 1 6 -3 308.77 12.10 -1 -6 3 310.57 16.00 0 6 -3 390.06 14.40 0 6 -3 370.76 16.30 0 -6 3 401.96 18.50 0 -6 3 384.36 14.90 -1 6 -3 580.84 19.30 -1 6 -3 555.24 20.80 1 -6 3 600.54 20.50 1 -6 3 573.34 22.30 -2 6 -3 67.99 7.40 -2 6 -3 63.99 7.90 2 -6 3 84.69 9.20 2 -6 3 53.99 8.90 -3 6 -3 384.16 17.70 -3 6 -3 379.96 16.60 3 -6 3 425.16 18.60 3 -6 3 393.26 17.80 -4 6 -3 334.77 17.00 -4 6 -3 311.77 15.80 4 -6 3 345.97 16.90 4 -6 3 326.57 17.90 -5 6 -3 15.40 8.10 -5 6 -3 5.90 7.50 5 -6 3 14.10 9.10 -6 6 -3 92.19 11.90 -6 6 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5 -3 309.37 15.10 3 5 -3 296.77 10.10 -3 -5 3 302.47 11.60 -3 -5 3 303.27 15.00 2 5 -3 334.77 12.30 2 5 -3 341.47 15.40 -2 -5 3 352.46 16.30 -2 -5 3 337.97 11.40 1 5 -3 95.89 6.90 1 5 -3 114.99 9.80 -1 -5 3 107.19 6.60 -1 -5 3 119.69 11.10 0 5 -3 1779.82 46.50 0 5 -3 1734.73 48.50 0 -5 3 1778.72 47.10 0 -5 3 1758.92 49.30 -1 5 -3 79.79 8.10 -1 5 -3 67.29 7.40 1 -5 3 80.19 8.80 1 -5 3 75.19 8.00 -2 5 -3 427.36 16.00 -2 5 -3 439.46 17.00 2 -5 3 434.36 16.60 2 -5 3 443.36 17.40 -3 5 -3 178.18 11.10 -3 5 -3 186.18 10.90 3 -5 3 195.98 12.80 3 -5 3 193.78 11.60 -4 5 -3 256.17 14.30 -4 5 -3 247.28 13.70 4 -5 3 237.48 14.90 4 -5 3 236.18 13.30 -5 5 -3 622.44 24.00 -5 5 -3 631.44 23.30 5 -5 3 637.14 21.20 5 -5 3 592.04 24.30 -6 5 -3 81.19 11.10 -6 5 -3 82.09 10.30 6 -5 3 79.19 11.90 -7 5 -3 209.98 15.40 7 -5 3 152.98 16.90 -8 5 -3 74.79 10.40 8 -5 3 67.39 11.80 -9 5 -3 31.50 10.10 -9 5 -3 -6.80 7.00 9 -5 3 1.70 10.60 -10 5 -3 94.79 14.70 -10 5 -3 80.29 11.40 10 -5 3 85.19 13.70 -11 5 -3 26.00 9.40 11 -5 3 16.80 13.40 -12 5 -3 38.60 11.10 12 -5 3 73.39 15.60 -13 5 -3 63.39 12.20 13 -5 3 39.00 15.50 16 4 -3 13.10 17.20 -16 -4 3 25.50 14.70 15 4 -3 5.30 13.10 -15 -4 3 6.90 11.70 14 4 -3 62.99 13.80 -14 -4 3 71.99 13.90 13 4 -3 -8.80 9.60 -13 -4 3 5.70 10.40 12 4 -3 193.18 18.20 -12 -4 3 212.58 18.80 11 4 -3 311.57 19.50 -11 -4 3 316.97 21.30 10 4 -3 163.08 15.20 -10 -4 3 154.08 13.70 -10 -4 3 137.19 16.30 9 4 -3 325.17 18.30 -9 -4 3 338.97 19.40 -9 -4 3 393.16 18.00 8 4 -3 4.90 4.10 8 4 -3 -3.30 8.10 -8 -4 3 3.60 6.50 7 4 -3 343.87 17.50 7 4 -3 342.27 11.10 -7 -4 3 369.96 16.60 -7 -4 3 318.87 15.90 6 4 -3 977.90 32.00 6 4 -3 985.10 25.60 -6 -4 3 1004.40 31.40 -6 -4 3 974.50 30.40 5 4 -3 179.78 12.80 5 4 -3 148.69 5.20 -5 -4 3 154.18 11.70 -5 -4 3 157.38 9.80 4 4 -3 2365.36 64.59 4 4 -3 2353.46 58.59 -4 -4 3 2386.66 62.19 -4 -4 3 2369.26 63.99 3 4 -3 106.79 10.60 -3 -4 3 94.99 6.70 -3 -4 3 95.99 9.80 2 4 -3 298.27 13.80 -2 -4 3 296.17 13.50 -2 -4 3 300.67 9.60 -2 -4 3 298.97 11.00 1 4 -3 1116.09 32.10 1 4 -3 1106.49 30.20 -1 -4 3 1132.39 29.80 -1 -4 3 1082.69 32.50 0 4 -3 3.20 3.40 0 4 -3 5.10 4.60 0 -4 3 -2.60 4.80 -1 4 -3 1349.16 38.40 -1 4 -3 1419.96 37.50 1 -4 3 1392.46 38.90 1 -4 3 1383.36 38.00 -2 4 -3 316.17 12.60 -2 4 -3 307.27 13.00 2 -4 3 315.27 13.30 2 -4 3 307.67 13.50 -3 4 -3 297.07 13.20 -3 4 -3 291.87 13.10 3 -4 3 303.07 14.00 3 -4 3 315.27 13.00 -4 4 -3 896.01 28.20 -4 4 -3 891.11 28.70 4 -4 3 951.50 27.00 4 -4 3 918.91 29.30 -5 4 -3 17.70 5.40 5 -4 3 3.70 7.50 5 -4 3 12.30 4.80 -6 4 -3 298.87 14.40 6 -4 3 291.27 16.00 -7 4 -3 83.89 12.00 -7 4 -3 75.29 9.80 7 -4 3 70.59 11.90 -8 4 -3 110.29 13.60 -8 4 -3 114.39 13.00 8 -4 3 108.79 13.00 -9 4 -3 198.78 15.10 -9 4 -3 182.08 16.90 9 -4 3 182.98 18.50 -10 4 -3 25.20 9.90 -10 4 -3 5.40 8.00 10 -4 3 25.60 12.00 -11 4 -3 149.99 18.70 -11 4 -3 105.49 12.50 11 -4 3 76.39 13.40 -12 4 -3 50.79 10.80 -12 4 -3 64.99 13.90 12 -4 3 58.39 14.10 -13 4 -3 12.10 9.40 -13 4 -3 37.40 24.60 13 -4 3 11.70 12.70 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15 3 44.40 15.60 -10 -15 -3 20.10 12.40 10 15 3 -1.00 13.60 -11 -15 -3 21.40 14.70 11 15 3 25.80 15.90 -12 -15 -3 19.50 13.90 12 15 3 20.00 16.50 -13 -15 -3 9.20 16.50 13 15 3 2.90 16.70 0 -16 -3 41.40 16.60 0 -16 -3 58.99 15.30 0 16 3 53.39 18.70 -1 -16 -3 0.90 12.10 -1 -16 -3 11.20 14.80 1 16 3 25.00 17.70 -2 -16 -3 22.80 15.80 -2 -16 -3 48.30 12.60 2 16 3 21.70 16.20 -3 -16 -3 44.90 11.80 -3 -16 -3 75.69 18.10 3 16 3 36.50 12.00 3 16 3 47.40 17.20 -4 -16 -3 9.80 14.70 4 16 3 18.50 16.60 -5 -16 -3 92.89 18.50 5 16 3 54.69 18.50 -6 -16 -3 24.90 15.90 6 16 3 33.90 17.40 -7 -16 -3 22.50 15.50 7 16 3 11.40 15.90 -8 -16 -3 84.89 18.70 8 16 3 76.29 19.10 -9 -16 -3 27.50 16.70 9 16 3 4.10 16.10 -10 -16 -3 11.80 16.90 10 16 3 13.30 17.80 -11 -16 -3 23.70 16.40 11 16 3 51.49 18.90 -4 -17 -3 15.70 15.00 4 17 3 57.99 21.90 -5 -17 -3 51.59 20.40 5 17 3 14.50 19.90 -6 -17 -3 38.60 27.00 6 17 3 31.40 20.20 7 17 3 33.80 20.90 8 17 3 23.80 20.40 9 15 -4 -5.20 29.90 8 15 -4 21.90 20.00 -8 -15 4 40.70 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8.20 0 11 -4 102.59 15.50 0 -11 4 101.19 14.40 0 -11 4 81.09 11.30 -1 11 -4 157.98 18.40 1 -11 4 153.68 15.60 1 -11 4 168.08 19.10 -2 11 -4 14.50 10.70 2 -11 4 -8.70 10.70 2 -11 4 4.30 9.00 -3 11 -4 109.29 14.40 3 -11 4 91.49 13.90 -4 11 -4 2.30 9.30 4 -11 4 12.90 10.70 -5 11 -4 25.00 10.90 5 -11 4 -5.10 10.70 -6 11 -4 70.49 13.10 6 -11 4 16.20 12.90 -7 11 -4 4.10 9.90 7 -11 4 2.20 16.00 15 10 -4 -5.70 20.20 -15 -10 4 12.30 11.10 14 10 -4 15.60 18.70 -14 -10 4 24.50 11.00 13 10 -4 64.49 17.80 -13 -10 4 60.49 13.40 -13 -10 4 82.59 12.70 12 10 -4 28.10 15.20 -12 -10 4 10.80 8.80 -12 -10 4 22.00 11.00 11 10 -4 138.59 17.60 -11 -10 4 170.68 19.10 -11 -10 4 153.08 15.70 10 10 -4 15.80 13.40 -10 -10 4 27.20 11.40 -10 -10 4 32.80 8.80 9 10 -4 65.89 14.50 -9 -10 4 62.59 10.00 -9 -10 4 41.90 12.60 8 10 -4 155.38 17.60 -8 -10 4 121.89 16.10 7 10 -4 34.30 13.30 -7 -10 4 4.40 10.80 6 10 -4 78.69 14.10 -6 -10 4 80.69 14.40 5 10 -4 197.28 22.20 -5 -10 4 196.28 21.40 4 10 -4 110.29 15.80 -4 -10 4 164.88 18.40 3 10 -4 296.37 23.20 -3 -10 4 267.07 21.00 2 10 -4 -1.70 10.00 -2 -10 4 -4.90 6.70 -2 -10 4 12.70 12.10 1 10 -4 124.59 15.80 -1 -10 4 133.79 16.40 -1 -10 4 104.99 12.10 0 10 -4 102.09 13.80 0 -10 4 93.69 14.70 0 -10 4 103.19 13.10 -1 10 -4 0.20 9.20 1 -10 4 4.90 10.30 1 -10 4 3.40 7.50 -2 10 -4 276.07 18.30 2 -10 4 265.07 18.20 2 -10 4 309.17 20.30 -3 10 -4 20.40 9.90 3 -10 4 30.30 10.10 -4 10 -4 83.69 12.80 4 -10 4 81.39 13.30 -5 10 -4 47.00 11.10 5 -10 4 28.70 11.30 -6 10 -4 8.20 8.00 6 -10 4 -15.40 10.50 -7 10 -4 56.99 11.90 7 -10 4 61.79 15.90 -8 10 -4 20.30 11.00 8 -10 4 3.00 16.80 -16 -9 4 3.50 10.90 15 9 -4 29.60 20.90 -15 -9 4 44.10 12.90 14 9 -4 29.90 18.00 -14 -9 4 22.20 10.20 13 9 -4 12.20 15.00 -13 -9 4 17.00 9.70 12 9 -4 118.59 17.00 -12 -9 4 85.79 14.00 -12 -9 4 138.69 16.30 11 9 -4 9.30 13.10 -11 -9 4 17.00 8.90 -11 -9 4 15.00 10.00 10 9 -4 103.59 16.50 -10 -9 4 102.49 14.70 -10 -9 4 93.49 11.70 9 9 -4 50.19 13.70 -9 -9 4 72.19 10.00 -9 -9 4 72.19 13.30 8 9 -4 24.10 13.20 -8 -9 4 10.10 10.80 -8 -9 4 1.80 7.00 7 9 -4 261.37 24.00 -7 -9 4 279.67 15.90 -7 -9 4 290.67 22.60 6 9 -4 18.70 13.60 -6 -9 4 7.40 11.80 -6 -9 4 27.00 7.70 5 9 -4 69.49 15.00 5 9 -4 72.19 10.20 -5 -9 4 72.59 12.90 4 9 -4 517.65 27.40 -4 -9 4 495.75 25.80 3 9 -4 39.60 12.90 -3 -9 4 32.80 12.90 -3 -9 4 29.10 7.00 2 9 -4 258.87 19.30 -2 -9 4 288.57 15.00 -2 -9 4 239.58 19.50 1 9 -4 -8.80 10.40 -1 -9 4 -5.20 10.70 0 9 -4 79.39 12.70 0 -9 4 68.69 14.00 0 -9 4 64.89 9.90 -1 9 -4 253.67 18.90 1 -9 4 240.38 16.50 1 -9 4 264.87 20.00 -2 9 -4 8.30 9.20 2 -9 4 10.80 8.70 2 -9 4 24.70 10.60 -3 9 -4 164.68 15.80 3 -9 4 151.88 15.50 3 -9 4 198.78 16.40 -4 9 -4 137.59 15.10 4 -9 4 102.59 12.60 -5 9 -4 27.30 9.50 5 -9 4 12.90 10.40 -6 9 -4 67.99 11.70 6 -9 4 81.39 14.00 -7 9 -4 43.10 10.90 7 -9 4 13.50 10.50 -8 9 -4 77.89 13.40 8 -9 4 28.20 14.40 -9 9 -4 56.69 12.40 9 -9 4 31.90 17.90 16 8 -4 38.80 23.20 -16 -8 4 77.79 15.70 15 8 -4 15.10 16.70 -15 -8 4 37.30 11.80 14 8 -4 33.90 16.50 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207.08 15.80 -3 8 -4 55.59 10.70 3 -8 4 49.50 11.40 3 -8 4 63.19 11.10 -4 8 -4 73.29 11.10 4 -8 4 46.60 10.30 -5 8 -4 257.27 17.20 5 -8 4 242.88 18.50 -6 8 -4 16.70 8.10 6 -8 4 -1.70 9.70 -7 8 -4 74.09 11.20 7 -8 4 86.69 12.90 -8 8 -4 87.49 12.60 8 -8 4 74.99 14.80 -9 8 -4 34.70 10.40 9 -8 4 31.20 14.80 -10 8 -4 50.89 12.00 10 -8 4 51.79 16.70 16 7 -4 -11.10 19.70 -16 -7 4 2.00 11.10 15 7 -4 13.20 17.80 -15 -7 4 65.79 14.00 14 7 -4 22.10 15.90 -14 -7 4 68.09 12.40 13 7 -4 -8.10 13.20 -13 -7 4 0.20 9.50 12 7 -4 163.38 19.10 -12 -7 4 142.49 15.50 11 7 -4 70.49 13.60 -11 -7 4 91.49 12.70 -11 -7 4 61.89 10.70 10 7 -4 35.00 13.20 -10 -7 4 35.00 10.00 -10 -7 4 42.50 10.20 9 7 -4 192.98 20.40 -9 -7 4 209.58 18.40 -9 -7 4 210.18 15.80 8 7 -4 2.40 12.60 -8 -7 4 7.10 7.80 -8 -7 4 7.20 8.70 7 7 -4 479.65 25.90 -7 -7 4 420.96 23.50 -7 -7 4 478.45 19.60 6 7 -4 209.88 19.60 -6 -7 4 213.88 12.90 -6 -7 4 186.58 16.30 5 7 -4 167.58 17.40 -5 -7 4 168.68 17.20 -5 -7 4 131.59 11.10 4 7 -4 842.42 31.50 -4 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7.10 9.50 11 -7 5 31.00 14.30 16 6 -5 34.50 21.00 -16 -6 5 23.70 13.80 15 6 -5 3.20 16.40 -15 -6 5 23.60 11.90 14 6 -5 21.30 14.80 -14 -6 5 34.40 12.50 13 6 -5 8.10 14.50 -13 -6 5 9.60 9.40 12 6 -5 155.28 18.20 -12 -6 5 144.89 16.90 11 6 -5 119.89 15.80 -11 -6 5 155.78 15.00 -11 -6 5 124.99 14.40 10 6 -5 17.40 13.10 -10 -6 5 32.70 9.40 -10 -6 5 15.10 8.20 9 6 -5 320.27 22.30 -9 -6 5 287.67 19.60 -9 -6 5 349.07 19.20 8 6 -5 43.40 12.90 -8 -6 5 37.90 9.30 -8 -6 5 29.70 10.10 7 6 -5 351.06 21.30 -7 -6 5 356.86 17.60 -7 -6 5 385.66 19.90 6 6 -5 240.48 19.40 -6 -6 5 230.38 17.90 -6 -6 5 234.78 14.40 5 6 -5 13.00 9.10 -5 -6 5 17.00 8.30 -5 -6 5 18.90 6.60 4 6 -5 451.65 22.20 -4 -6 5 491.35 14.50 -4 -6 5 453.15 17.90 -4 -6 5 451.95 20.90 3 6 -5 186.48 11.10 3 6 -5 158.98 14.50 -3 -6 5 169.58 13.80 -3 -6 5 173.68 8.70 2 6 -5 409.46 16.10 2 6 -5 396.16 19.00 -2 -6 5 386.86 19.50 -2 -6 5 395.16 14.50 1 6 -5 621.64 23.30 1 6 -5 576.24 20.60 -1 -6 5 602.14 23.30 -1 -6 5 606.14 20.10 0 6 -5 92.09 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7 42.80 18.50 10 13 -7 17.00 16.60 -10 -13 7 -1.00 15.60 9 13 -7 24.90 16.80 -9 -13 7 24.90 14.60 8 13 -7 85.49 18.90 -8 -13 7 37.10 14.70 7 13 -7 -12.00 14.20 -7 -13 7 3.20 11.40 6 13 -7 63.79 17.20 -6 -13 7 64.49 16.20 5 13 -7 24.30 16.00 -5 -13 7 38.80 13.50 4 13 -7 0.40 13.60 -4 -13 7 33.70 14.70 3 13 -7 60.79 17.00 -3 -13 7 75.49 16.20 2 13 -7 -6.30 13.20 -2 -13 7 -0.90 10.70 1 13 -7 30.40 14.30 -1 -13 7 33.50 12.30 0 13 -7 10.10 12.80 0 -13 7 9.00 12.90 -1 13 -7 33.90 13.10 -2 13 -7 39.40 13.70 12 12 -7 29.40 17.30 -12 -12 7 24.20 16.90 11 12 -7 8.40 15.30 -11 -12 7 5.60 14.40 10 12 -7 43.40 16.20 -10 -12 7 41.60 15.30 9 12 -7 49.00 16.10 -9 -12 7 30.60 14.60 8 12 -7 12.40 12.80 -8 -12 7 9.40 11.30 7 12 -7 96.69 17.80 -7 -12 7 106.29 16.00 6 12 -7 44.30 15.10 -6 -12 7 49.90 14.70 5 12 -7 21.30 13.10 -5 -12 7 43.30 14.70 4 12 -7 65.59 16.00 -4 -12 7 103.39 17.10 3 12 -7 1.60 13.30 -3 -12 7 6.00 12.30 2 12 -7 78.09 15.90 -2 -12 7 73.49 14.10 1 12 -7 42.60 13.20 -1 -12 7 34.90 12.60 0 12 -7 18.90 12.00 0 -12 7 46.40 13.30 -1 12 -7 78.99 14.60 1 -12 7 98.19 15.50 -2 12 -7 9.00 9.70 -3 12 -7 34.20 12.90 3 -12 7 33.70 13.40 -4 12 -7 15.70 11.30 4 -12 7 11.00 14.20 13 11 -7 51.59 17.60 -13 -11 7 39.80 16.30 12 11 -7 9.50 15.60 -12 -11 7 0.90 13.40 11 11 -7 74.39 18.60 -11 -11 7 54.69 15.40 10 11 -7 39.00 16.10 -10 -11 7 54.59 13.40 9 11 -7 44.50 15.90 -9 -11 7 29.30 12.70 8 11 -7 110.59 16.30 -8 -11 7 114.49 15.90 7 11 -7 14.20 13.50 -7 -11 7 15.70 11.60 6 11 -7 92.89 17.20 -6 -11 7 102.69 17.00 5 11 -7 45.60 13.20 -5 -11 7 60.19 15.00 4 11 -7 16.40 13.30 -4 -11 7 22.60 13.10 3 11 -7 163.48 19.30 -3 -11 7 144.79 17.20 2 11 -7 44.50 14.20 -2 -11 7 33.70 13.20 1 11 -7 61.79 13.40 -1 -11 7 37.90 12.90 0 11 -7 66.99 13.70 0 -11 7 85.39 14.80 -1 11 -7 11.20 10.70 1 -11 7 -2.80 10.20 -2 11 -7 111.09 15.00 2 -11 7 65.49 12.20 -3 11 -7 20.90 10.40 3 -11 7 -2.10 9.90 -4 11 -7 40.90 11.60 4 -11 7 17.50 11.90 -5 11 -7 41.70 11.80 5 -11 7 48.30 15.00 -6 11 -7 19.60 11.20 6 -11 7 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12.50 13.30 -7 10 -7 12.20 10.20 7 -10 7 9.00 14.20 -15 -9 7 22.90 12.20 14 9 -7 2.50 17.30 -14 -9 7 9.80 10.60 13 9 -7 61.69 18.00 -13 -9 7 96.79 16.90 -13 -9 7 84.29 13.50 12 9 -7 -6.00 15.10 -12 -9 7 -8.20 8.70 -12 -9 7 22.60 11.60 11 9 -7 56.79 16.90 -11 -9 7 67.49 13.70 -11 -9 7 68.69 11.80 10 9 -7 110.39 17.20 -10 -9 7 95.09 12.70 -10 -9 7 97.59 14.40 9 9 -7 18.30 14.10 -9 -9 7 8.00 8.10 -9 -9 7 15.60 9.70 8 9 -7 252.67 23.90 -8 -9 7 218.78 15.80 -8 -9 7 239.38 20.40 7 9 -7 2.40 10.90 -7 -9 7 18.30 10.30 -7 -9 7 12.80 7.50 6 9 -7 120.59 16.30 -6 -9 7 105.39 14.50 5 9 -7 163.48 18.10 -5 -9 7 152.08 18.90 4 9 -7 11.70 11.20 -4 -9 7 -8.60 9.30 3 9 -7 233.18 20.80 -3 -9 7 206.18 20.60 2 9 -7 109.89 14.40 -2 -9 7 88.39 13.40 1 9 -7 79.49 12.30 -1 -9 7 120.79 15.30 0 9 -7 317.37 20.90 0 -9 7 337.37 21.60 -1 9 -7 -2.80 9.00 1 -9 7 -7.60 7.10 1 -9 7 -0.80 9.40 -2 9 -7 143.09 16.00 2 -9 7 121.89 14.20 2 -9 7 154.98 16.30 -3 9 -7 43.50 10.90 3 -9 7 42.40 10.60 -4 9 -7 16.70 8.90 4 -9 7 10.60 9.30 -5 9 -7 144.59 16.00 5 -9 7 111.19 14.90 -6 9 -7 16.10 9.40 6 -9 7 4.10 10.70 -7 9 -7 48.10 11.10 7 -9 7 25.50 13.30 -8 9 -7 21.40 10.50 8 -9 7 5.80 15.80 15 8 -7 8.10 18.90 -15 -8 7 30.10 13.00 14 8 -7 68.89 20.20 -14 -8 7 44.50 13.20 13 8 -7 -13.90 15.40 -13 -8 7 2.50 9.60 12 8 -7 116.19 20.40 -12 -8 7 100.39 13.90 -12 -8 7 109.29 15.70 11 8 -7 16.80 15.40 -11 -8 7 66.29 13.20 -11 -8 7 51.29 10.60 10 8 -7 24.20 14.60 -10 -8 7 25.60 9.40 -10 -8 7 41.70 11.30 9 8 -7 134.09 16.70 -9 -8 7 140.79 17.30 -9 -8 7 147.59 14.30 8 8 -7 -7.00 11.70 -8 -8 7 4.50 8.40 -8 -8 7 -0.50 7.30 7 8 -7 226.98 22.50 -7 -8 7 214.68 19.20 -7 -8 7 192.08 14.80 6 8 -7 52.79 12.90 -6 -8 7 41.20 9.50 -6 -8 7 41.10 11.30 5 8 -7 26.40 12.70 -5 -8 7 2.00 10.40 4 8 -7 306.17 17.40 4 8 -7 308.47 21.10 -4 -8 7 271.67 20.00 3 8 -7 72.99 10.70 3 8 -7 46.20 11.80 -3 -8 7 53.99 12.20 2 8 -7 151.78 18.80 2 8 -7 163.78 14.90 -2 -8 7 167.68 17.30 1 8 -7 398.56 22.70 -1 -8 7 354.86 21.40 -1 -8 7 410.66 18.80 0 8 -7 -5.90 9.70 0 -8 7 -11.50 9.80 -1 8 -7 265.67 18.30 1 -8 7 257.17 17.10 1 -8 7 280.07 19.10 -2 8 -7 23.00 9.50 2 -8 7 22.80 8.70 2 -8 7 30.90 9.90 -3 8 -7 68.29 11.30 3 -8 7 72.09 10.90 3 -8 7 77.19 11.30 -4 8 -7 130.69 14.30 4 -8 7 89.79 12.40 -5 8 -7 -1.10 7.40 5 -8 7 4.40 9.90 -6 8 -7 157.38 16.40 6 -8 7 206.48 19.50 -7 8 -7 4.70 8.40 7 -8 7 15.00 12.10 -8 8 -7 30.80 9.90 8 -8 7 14.50 13.70 -9 8 -7 47.00 11.80 9 -8 7 35.70 15.90 15 7 -7 38.20 19.90 -15 -7 7 41.00 13.50 14 7 -7 -2.80 16.00 -14 -7 7 1.20 11.00 13 7 -7 117.49 20.80 -13 -7 7 100.49 15.10 12 7 -7 11.90 15.00 -12 -7 7 43.10 11.20 -12 -7 7 28.40 10.90 11 7 -7 62.09 16.00 -11 -7 7 64.59 12.20 -11 -7 7 57.39 11.70 10 7 -7 106.99 17.30 -10 -7 7 106.49 12.90 -10 -7 7 96.59 13.20 9 7 -7 5.60 12.40 -9 -7 7 30.30 10.10 -9 -7 7 6.10 8.00 8 7 -7 197.88 22.10 -8 -7 7 162.08 16.20 -8 -7 7 151.68 14.50 7 7 -7 65.79 13.90 -7 -7 7 64.39 10.60 -7 -7 7 93.69 14.20 6 7 -7 259.57 22.50 -6 -7 7 226.38 19.30 -6 -7 7 266.07 16.80 5 7 -7 297.17 21.90 5 7 -7 316.07 16.90 -5 -7 7 273.57 18.60 4 7 -7 -6.90 9.40 -4 -7 7 -1.80 8.90 3 7 -7 309.47 17.20 3 7 -7 293.07 20.30 -3 -7 7 295.07 20.20 2 7 -7 261.97 18.90 2 7 -7 259.47 15.80 -2 -7 7 251.77 13.70 -2 -7 7 249.68 17.60 1 7 -7 62.49 11.40 1 7 -7 58.89 9.80 -1 -7 7 55.89 8.60 -1 -7 7 58.69 11.70 0 7 -7 606.94 25.60 0 7 -7 624.94 24.30 0 -7 7 574.84 24.90 -1 7 -7 32.50 9.90 -1 7 -7 48.10 10.50 1 -7 7 38.10 10.90 1 -7 7 58.79 9.90 -2 7 -7 250.17 17.40 -2 7 -7 214.08 16.60 2 -7 7 266.37 17.90 2 -7 7 227.78 16.10 -3 7 -7 115.79 13.60 3 -7 7 99.39 11.80 3 -7 7 96.49 11.80 -4 7 -7 5.50 7.40 4 -7 7 -5.70 8.10 -5 7 -7 143.09 13.80 5 -7 7 177.58 16.50 -6 7 -7 31.80 8.90 6 -7 7 30.80 11.30 -7 7 -7 84.79 11.60 7 -7 7 116.09 15.80 -8 7 -7 50.39 10.80 8 -7 7 41.10 13.80 -9 7 -7 2.10 8.10 9 -7 7 -5.30 11.60 -10 7 -7 53.79 11.10 10 -7 7 52.79 18.00 15 6 -7 -21.60 16.70 -15 -6 7 0.20 12.00 14 6 -7 52.79 18.50 -14 -6 7 76.89 13.80 13 6 -7 19.00 15.70 -13 -6 7 20.30 10.70 12 6 -7 165.08 20.50 -12 -6 7 142.79 18.00 11 6 -7 54.19 14.90 -11 -6 7 67.19 11.70 -11 -6 7 48.10 11.50 10 6 -7 6.50 11.30 -10 -6 7 -0.80 7.40 -10 -6 7 21.40 9.20 9 6 -7 211.58 20.60 -9 -6 7 185.98 16.30 -9 -6 7 229.58 18.30 8 6 -7 71.39 15.60 -8 -6 7 70.39 10.90 -8 -6 7 62.79 12.40 7 6 -7 86.69 14.90 -7 -6 7 64.29 10.20 -7 -6 7 73.19 12.30 6 6 -7 172.78 19.70 -6 -6 7 190.38 17.00 -6 -6 7 197.68 14.50 5 6 -7 -0.50 9.50 -5 -6 7 4.90 8.80 -5 -6 7 10.70 7.60 4 6 -7 497.15 24.10 4 6 -7 496.85 20.20 -4 -6 7 461.25 21.80 3 6 -7 66.79 11.10 3 6 -7 69.19 9.30 -3 -6 7 73.39 11.40 2 6 -7 231.48 16.40 -2 -6 7 205.38 15.30 -2 -6 7 199.78 11.70 1 6 -7 447.46 19.40 1 6 -7 442.56 20.90 -1 -6 7 438.96 20.60 -1 -6 7 464.45 17.80 0 6 -7 4.20 7.30 0 6 -7 -0.80 7.50 0 -6 7 4.40 6.60 0 -6 7 -1.40 8.50 -1 6 -7 356.26 18.20 -1 6 -7 336.37 17.90 1 -6 7 369.96 18.00 1 -6 7 347.27 18.70 -2 6 -7 145.09 14.70 -2 6 -7 125.29 13.10 2 -6 7 133.79 13.80 2 -6 7 114.79 14.50 -3 6 -7 184.78 16.20 -3 6 -7 186.38 14.40 3 -6 7 174.58 15.40 3 -6 7 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83.09 10.60 7 -6 9 58.69 12.10 -8 6 -9 9.90 8.10 8 -6 9 8.50 10.90 -9 6 -9 63.69 11.00 9 -6 9 62.89 15.50 -10 6 -9 -0.10 8.70 10 -6 9 16.80 16.10 -11 6 -9 5.60 9.40 15 5 -9 9.20 18.80 -15 -5 9 30.90 14.10 14 5 -9 -3.50 15.60 -14 -5 9 9.50 11.50 13 5 -9 75.49 17.90 -13 -5 9 81.79 13.80 12 5 -9 66.69 16.90 -12 -5 9 78.69 14.10 11 5 -9 18.70 14.10 -11 -5 9 33.00 9.60 -11 -5 9 25.90 10.50 10 5 -9 246.88 22.80 -10 -5 9 196.88 18.20 -10 -5 9 233.98 17.60 9 5 -9 7.30 10.60 -9 -5 9 0.10 8.20 -9 -5 9 4.80 7.80 8 5 -9 193.68 22.20 -8 -5 9 224.58 17.90 -8 -5 9 204.78 15.90 7 5 -9 98.69 15.00 -7 -5 9 114.49 14.80 -7 -5 9 123.29 14.20 6 5 -9 34.80 12.90 -6 -5 9 20.80 8.80 -6 -5 9 40.90 9.80 5 5 -9 392.66 19.80 5 5 -9 431.56 23.60 -5 -5 9 390.56 21.20 -5 -5 9 439.36 20.20 4 5 -9 210.68 18.10 4 5 -9 221.68 15.80 -4 -5 9 187.38 16.00 3 5 -9 128.89 14.90 3 5 -9 127.99 13.40 -3 -5 9 119.09 13.20 2 5 -9 294.87 17.70 2 5 -9 292.37 17.20 -2 -5 9 248.88 14.90 -2 -5 9 280.17 16.70 1 5 -9 9.80 8.10 1 5 -9 20.90 8.80 -1 -5 9 8.40 7.80 -1 -5 9 18.10 6.80 0 5 -9 440.36 19.90 0 5 -9 432.56 19.20 0 -5 9 394.96 18.10 0 -5 9 378.16 18.80 -1 5 -9 101.99 11.90 -1 5 -9 99.49 12.10 1 -5 9 100.69 11.60 -2 5 -9 132.39 12.50 -2 5 -9 119.19 15.00 2 -5 9 119.99 12.60 2 -5 9 137.09 14.40 -3 5 -9 508.75 20.70 -3 5 -9 519.25 23.60 3 -5 9 464.15 21.90 3 -5 9 474.15 20.30 -4 5 -9 15.70 7.30 -4 5 -9 1.30 8.90 4 -5 9 2.60 8.80 4 -5 9 13.60 7.30 -5 5 -9 303.17 16.40 -5 5 -9 296.37 18.90 5 -5 9 300.37 17.90 -6 5 -9 56.69 10.90 -6 5 -9 75.69 9.50 6 -5 9 81.59 12.10 -7 5 -9 62.69 12.40 -7 5 -9 103.99 12.60 7 -5 9 74.69 12.50 -8 5 -9 95.99 14.80 -8 5 -9 107.19 12.00 8 -5 9 115.59 15.10 -9 5 -9 5.50 7.20 9 -5 9 -4.10 9.60 -10 5 -9 48.10 10.30 10 -5 9 81.39 16.40 -11 5 -9 47.90 11.00 11 -5 9 39.90 15.30 15 4 -9 -17.50 15.80 -15 -4 9 1.10 11.60 14 4 -9 57.79 16.90 -14 -4 9 76.59 15.90 13 4 -9 6.30 12.50 -13 -4 9 9.00 11.30 12 4 -9 18.10 14.20 -12 -4 9 31.20 12.00 11 4 -9 194.18 21.80 -11 -4 9 200.68 16.80 -11 -4 9 220.68 19.50 10 4 -9 43.30 13.00 -10 -4 9 50.69 9.70 -10 -4 9 22.80 10.10 9 4 -9 339.77 23.20 -9 -4 9 313.37 19.10 -9 -4 9 352.46 20.90 8 4 -9 102.19 14.90 -8 -4 9 102.89 12.50 -8 -4 9 87.89 12.70 7 4 -9 61.99 13.10 -7 -4 9 52.79 9.70 -7 -4 9 63.09 11.40 6 4 -9 805.52 31.70 -6 -4 9 779.02 29.70 -6 -4 9 811.22 29.70 5 4 -9 6.10 10.00 -5 -4 9 4.20 6.90 -5 -4 9 8.60 8.10 4 4 -9 681.53 27.20 4 4 -9 719.83 26.00 -4 -4 9 647.14 25.10 3 4 -9 178.78 15.10 3 4 -9 178.28 14.20 -3 -4 9 196.08 14.60 2 4 -9 118.19 12.90 2 4 -9 107.29 12.20 -2 -4 9 94.89 10.70 -2 -4 9 70.79 8.40 1 4 -9 668.13 24.30 1 4 -9 657.33 24.00 -1 -4 9 661.93 22.20 -1 -4 9 630.04 23.80 0 4 -9 38.90 9.10 0 4 -9 43.40 7.80 0 -4 9 34.60 7.20 0 -4 9 19.50 7.60 -1 4 -9 320.87 18.20 -1 4 -9 324.87 15.90 1 -4 9 316.27 16.30 -2 4 -9 325.17 18.00 -2 4 -9 311.67 15.70 2 -4 9 314.57 15.90 2 -4 9 332.37 17.80 -3 4 -9 34.10 7.40 -3 4 -9 34.00 10.10 3 -4 9 19.50 7.30 3 -4 9 30.60 9.10 -4 4 -9 552.74 20.60 -4 4 -9 545.95 24.40 4 -4 9 491.25 23.20 4 -4 9 538.95 19.80 -5 4 -9 46.40 8.10 -5 4 -9 41.30 11.00 5 -4 9 47.60 11.30 -6 4 -9 162.08 12.70 -6 4 -9 127.79 15.60 6 -4 9 146.59 16.00 -7 4 -9 133.49 16.20 -7 4 -9 160.28 12.20 7 -4 9 131.59 15.80 -8 4 -9 3.40 6.60 -8 4 -9 1.50 9.30 8 -4 9 4.80 8.70 -9 4 -9 94.49 12.00 -9 4 -9 67.49 13.40 9 -4 9 79.19 12.90 -10 4 -9 35.50 12.70 -10 4 -9 33.60 9.00 10 -4 9 35.00 11.70 -11 4 -9 31.80 9.30 -11 4 -9 23.80 13.60 11 -4 9 20.10 14.50 -12 4 -9 86.69 12.40 12 -4 9 56.89 16.50 15 3 -9 2.80 15.90 -15 -3 9 7.60 16.70 14 3 -9 -21.00 11.80 -14 -3 9 -11.30 13.10 13 3 -9 72.19 16.30 -13 -3 9 57.19 14.10 12 3 -9 92.49 16.20 -12 -3 9 86.49 13.90 11 3 -9 64.49 13.80 -11 -3 9 73.89 12.80 10 3 -9 212.78 19.40 -10 -3 9 184.48 17.90 -10 -3 9 197.28 14.70 9 3 -9 6.00 11.30 -9 -3 9 11.70 8.80 -9 -3 9 20.80 8.30 8 3 -9 77.69 12.60 -8 -3 9 84.59 11.20 -8 -3 9 93.69 12.70 7 3 -9 419.76 21.10 -7 -3 9 401.76 19.80 -7 -3 9 389.76 20.90 6 3 -9 55.39 11.70 -6 -3 9 62.19 10.50 -6 -3 9 70.89 9.80 5 3 -9 819.42 30.30 -5 -3 9 789.52 28.20 -5 -3 9 819.92 29.00 4 3 -9 72.49 11.00 4 3 -9 71.99 9.50 -4 -3 9 65.59 9.60 -4 -3 9 65.29 9.10 3 3 -9 634.34 23.90 3 3 -9 673.33 24.50 -3 -3 9 620.74 23.30 -3 -3 9 664.83 18.90 2 3 -9 258.77 13.90 2 3 -9 242.48 13.60 -2 -3 9 240.78 14.10 -2 -3 9 228.08 11.00 1 3 -9 3.20 5.70 1 3 -9 5.70 6.90 -1 -3 9 12.00 6.50 -1 -3 9 4.70 4.90 0 3 -9 393.36 17.80 0 3 -9 415.26 16.00 0 -3 9 397.06 17.10 0 -3 9 373.36 16.10 -1 3 -9 265.57 13.10 -1 3 -9 277.17 15.20 1 -3 9 272.77 14.00 -2 3 -9 268.37 13.00 -2 3 -9 260.77 16.10 2 -3 9 251.27 14.50 2 -3 9 260.07 13.40 -3 3 -9 800.02 25.80 -3 3 -9 813.02 29.30 3 -3 9 791.12 25.90 3 -3 9 818.12 28.40 -4 3 -9 -2.10 5.00 -4 3 -9 -10.60 7.90 4 -3 9 -0.10 7.20 4 -3 9 -7.20 5.20 -5 3 -9 216.38 17.20 -5 3 -9 267.67 13.90 5 -3 9 231.28 17.10 5 -3 9 287.97 13.20 -6 3 -9 173.18 16.70 -6 3 -9 190.68 12.40 6 -3 9 195.08 17.10 -7 3 -9 9.90 6.30 -7 3 -9 9.20 9.60 7 -3 9 7.30 8.40 -8 3 -9 217.18 18.00 -8 3 -9 254.77 14.00 8 -3 9 214.18 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15.50 -4 4 -14 60.49 12.60 4 -4 14 50.89 11.30 4 -4 14 62.99 9.70 -5 4 -14 70.69 13.10 5 -4 14 105.09 14.20 -6 4 -14 76.89 14.00 6 -4 14 70.89 12.80 7 -4 14 -1.60 10.20 -8 4 -14 60.19 14.80 8 -4 14 50.19 13.90 -9 4 -14 16.00 14.00 9 -4 14 21.80 14.60 -10 4 -14 4.70 16.50 10 -4 14 19.80 17.20 13 3 -14 33.70 18.00 -13 -3 14 51.79 22.90 12 3 -14 -0.80 14.50 -12 -3 14 -2.90 12.20 11 3 -14 31.80 15.00 -11 -3 14 55.09 12.00 -11 -3 14 49.80 13.30 10 3 -14 34.30 14.20 -10 -3 14 40.50 11.10 -10 -3 14 50.99 13.50 9 3 -14 11.10 12.70 -9 -3 14 22.80 9.50 -9 -3 14 14.50 11.50 8 3 -14 181.68 18.50 8 3 -14 122.59 16.00 -8 -3 14 143.39 15.70 -8 -3 14 144.59 16.70 7 3 -14 5.70 11.00 7 3 -14 3.30 8.50 -7 -3 14 10.70 7.90 6 3 -14 154.68 17.10 6 3 -14 180.48 19.00 -6 -3 14 167.18 15.40 5 3 -14 131.09 14.90 5 3 -14 130.39 15.80 -5 -3 14 114.79 12.80 4 3 -14 58.99 12.50 4 3 -14 47.20 10.90 -4 -3 14 61.49 10.70 3 3 -14 200.08 18.10 3 3 -14 205.78 16.20 -3 -3 14 211.98 15.70 2 3 -14 5.50 10.00 2 3 -14 6.60 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0.70 13.30 1 5 23 18.40 10.70 -2 -5 -23 24.20 15.00 2 5 23 8.10 9.00 -3 -5 -23 -6.10 14.20 3 5 23 3.00 8.80 -4 -5 -23 48.60 15.90 4 5 23 13.70 10.60 4 5 23 36.50 16.00 -5 -5 -23 32.50 16.10 5 5 23 50.49 17.40 -6 -5 -23 -6.70 14.00 6 5 23 -1.80 16.50 6 5 23 -4.20 9.80 -7 -5 -23 42.80 21.50 7 5 23 47.40 19.30 3 -6 -23 -6.60 13.80 -3 6 23 -9.40 13.20 2 -6 -23 29.10 14.20 -2 6 23 31.80 14.10 1 -6 -23 -3.70 13.30 -1 6 23 -4.30 11.40 0 -6 -23 -3.60 12.30 0 6 23 13.90 11.00 -1 -6 -23 5.50 13.60 1 6 23 32.40 12.00 -2 -6 -23 -9.20 12.20 2 6 23 4.20 10.00 -3 -6 -23 26.80 14.70 3 6 23 61.89 17.40 3 6 23 35.10 12.00 -4 -6 -23 -1.00 13.60 4 6 23 4.80 10.40 4 6 23 30.20 16.20 -5 -6 -23 3.30 13.40 5 6 23 -8.00 15.50 5 6 23 11.50 10.90 -6 -6 -23 39.60 16.10 6 6 23 58.29 12.60 6 6 23 45.00 18.80 -7 -6 -23 -6.30 13.90 7 6 23 -1.70 17.80 3 -7 -23 33.30 14.90 2 -7 -23 1.50 12.90 -2 7 23 18.70 14.10 1 -7 -23 14.30 13.90 -1 7 23 23.50 13.80 0 -7 -23 0.50 13.30 0 7 23 20.60 11.20 -1 -7 -23 -4.30 12.90 1 7 23 2.90 10.40 -2 -7 -23 25.70 14.40 2 7 23 25.80 10.50 2 7 23 46.40 15.50 -3 -7 -23 -7.30 12.60 3 7 23 1.60 14.30 3 7 23 -2.60 10.30 -4 -7 -23 17.10 14.40 4 7 23 13.60 10.20 4 7 23 34.30 16.90 -5 -7 -23 17.50 13.60 5 7 23 31.60 17.80 5 7 23 16.70 10.30 -6 -7 -23 26.90 14.20 6 7 23 3.50 11.00 6 7 23 9.50 16.80 -7 -7 -23 58.69 13.30 -7 -7 -23 41.10 14.80 7 7 23 36.70 19.90 1 -8 -23 12.80 19.60 -1 8 23 14.70 14.00 0 -8 -23 -1.40 12.40 0 8 23 -3.00 11.30 -1 -8 -23 33.80 14.10 1 8 23 8.80 11.20 1 8 23 24.10 15.90 -2 -8 -23 21.90 13.40 2 8 23 8.80 10.20 2 8 23 2.20 14.70 -3 -8 -23 17.90 13.80 3 8 23 0.30 11.10 3 8 23 16.90 15.80 -4 -8 -23 39.30 14.60 -4 -8 -23 -8.40 9.60 4 8 23 19.90 16.60 4 8 23 -0.90 11.20 -5 -8 -23 17.00 11.80 -5 -8 -23 20.60 13.40 5 8 23 8.90 17.00 -6 -8 -23 23.10 11.20 -6 -8 -23 46.40 15.10 6 8 23 59.79 19.80 -7 -8 -23 18.60 14.10 -7 -8 -23 1.90 11.30 7 8 23 29.00 19.10 0 -9 -23 21.70 13.30 0 9 23 17.20 16.80 0 9 23 30.60 16.20 -1 -9 -23 21.60 13.70 1 9 23 9.90 15.70 1 9 23 -3.70 9.90 -2 -9 -23 32.30 13.80 2 9 23 22.90 16.90 -3 -9 -23 11.70 12.60 -3 -9 -23 6.50 12.70 3 9 23 6.50 16.40 -4 -9 -23 10.60 12.30 -4 -9 -23 -8.00 12.40 4 9 23 28.20 17.70 -5 -9 -23 29.60 13.50 -5 -9 -23 23.40 13.60 5 9 23 31.40 18.10 -6 -9 -23 4.10 12.40 -6 -9 -23 2.90 12.60 6 9 23 -7.80 17.10 7 9 23 75.79 33.30 1 10 23 18.00 16.90 2 10 23 16.30 18.30 -3 -10 -23 7.30 13.50 3 10 23 9.10 18.00 -4 -10 -23 5.10 13.30 4 10 23 23.20 18.10 -5 -10 -23 -12.50 11.30 5 10 23 -7.30 17.90 6 10 23 60.19 23.60 0 2 24 2.40 11.00 1 2 24 21.80 11.30 2 2 24 15.80 11.30 1 -3 -24 -1.20 14.50 -1 3 24 4.80 16.30 0 -3 -24 7.00 17.30 0 3 24 26.70 12.10 -1 -3 -24 21.00 17.00 1 3 24 32.50 12.20 -2 -3 -24 15.10 15.80 2 3 24 2.70 11.00 3 3 24 42.10 12.10 4 3 24 -2.60 10.00 2 -4 -24 -6.50 15.20 1 -4 -24 28.90 16.10 -1 4 24 7.20 11.10 0 -4 -24 16.70 16.40 0 4 24 25.40 11.90 -1 -4 -24 -8.40 14.90 1 4 24 7.40 9.80 -2 -4 -24 48.50 17.40 2 4 24 22.10 11.60 -3 -4 -24 -0.50 15.80 3 4 24 -3.40 10.30 -4 -4 -24 59.79 29.30 4 4 24 43.70 12.30 2 -5 -24 30.20 15.90 1 -5 -24 -2.20 14.30 -1 5 24 -22.60 15.30 0 -5 -24 -4.20 15.10 0 5 24 6.50 10.80 -1 -5 -24 1.50 15.00 1 5 24 16.90 11.30 -2 -5 -24 -6.20 13.40 2 5 24 12.40 10.40 -3 -5 -24 39.20 15.20 3 5 24 44.50 11.70 -4 -5 -24 15.80 16.10 4 5 24 4.00 11.00 5 5 24 4.30 11.20 5 5 24 32.00 19.70 1 -6 -24 13.50 14.30 0 -6 -24 7.90 14.90 0 6 24 2.10 9.90 -1 -6 -24 3.00 14.60 1 6 24 4.70 9.80 -2 -6 -24 -4.60 14.30 2 6 24 43.30 13.00 -3 -6 -24 4.00 15.20 3 6 24 2.00 11.00 -4 -6 -24 42.70 16.70 4 6 24 46.20 19.50 4 6 24 13.40 11.80 -5 -6 -24 24.00 15.20 5 6 24 18.40 11.90 5 6 24 27.50 20.00 0 -7 -24 -3.80 13.60 -1 -7 -24 -6.40 13.90 1 7 24 36.70 12.60 -2 -7 -24 5.40 14.40 2 7 24 -19.30 8.80 -3 -7 -24 2.50 13.90 3 7 24 33.70 18.00 3 7 24 26.80 11.20 -4 -7 -24 29.00 15.60 4 7 24 15.10 12.00 4 7 24 33.40 18.30 -5 -7 -24 3.90 13.90 5 7 24 15.10 18.70 5 7 24 10.20 10.40 -1 -8 -24 -5.80 12.90 -2 -8 -24 7.50 14.30 2 8 24 45.40 18.70 -3 -8 -24 -2.10 14.10 3 8 24 -5.80 11.70 3 8 24 10.20 18.10 -4 -8 -24 16.00 14.00 4 8 24 7.90 12.10 4 8 24 13.20 18.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 57148 _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_2b _database_code_depnum_ccdc_archive 'CCDC 2348806' loop_ _audit_author_name _audit_author_address 'Weikang Wu' ;Anhui Normal University China ; _audit_update_record ; 2024-05-29 deposited with the CCDC. 2024-11-12 downloaded from the CCDC. ; _audit_creation_date 2024-04-16 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C60 H83 N6 Si Yb' _chemical_formula_sum 'C60 H83 N6 Si Yb' _chemical_formula_weight 1089.45 _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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 '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 triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.372(5) _cell_length_b 13.624(6) _cell_length_c 18.823(8) _cell_angle_alpha 72.565(5) _cell_angle_beta 84.873(5) _cell_angle_gamma 70.974(5) _cell_volume 3093(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9509 _cell_measurement_temperature 300 _cell_measurement_theta_max 22.29 _cell_measurement_theta_min 2.26 _shelx_estimated_absorpt_T_max 0.822 _shelx_estimated_absorpt_T_min 0.765 _exptl_absorpt_coefficient_mu 1.570 _exptl_absorpt_correction_T_max 0.7451 _exptl_absorpt_correction_T_min 0.3587 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1214 before and 0.0543 after correction. The Ratio of minimum to maximum transmission is 0.4814. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_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 1.170 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1138 _exptl_crystal_mounting_method 'Crystals were removed from the crystallisation vial and immediately coated with polybutenes oil (CAS: 9003-29-6) on a glass slide. A suitable single crystal coated with polybutenes oil as less as possible was sealed in capillary tube filled with argon. The capillary tube with single crystal was mounted on copper pin with solid paraffin.' _exptl_crystal_recrystallization_method 'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.13 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0543 _diffrn_reflns_av_unetI/netI 0.0716 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 30465 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.398 _diffrn_reflns_theta_min 1.134 _diffrn_ambient_temperature 300 _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 0.992 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 7847 _reflns_number_total 11303 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _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 SMART APEX II diffractometer' _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 2.016 _refine_diff_density_min -1.473 _refine_diff_density_rms 0.099 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1037 _refine_ls_number_reflns 11303 _refine_ls_number_restraints 1468 _refine_ls_R_factor_all 0.1066 _refine_ls_R_factor_gt 0.0674 _refine_ls_restrained_S_all 1.042 _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^)+(0.0727P)^2^+7.4951P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1522 _refine_ls_wR_factor_ref 0.1698 _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. Shared sites {C9, C9A} 3. Restrained distances Si1-C57 \\sim Si1-C58 \\sim Si1-C59 \\sim Si1-C60 with sigma of 0.02 C57-C58 \\sim C57-C59 \\sim C57-C60 \\sim C58-C59 \\sim C58-C60 \\sim C59-C60 with sigma of 0.02 Yb1-C57 \\sim Yb1-C57A \\sim Yb1-C57B with sigma of 0.02 N1-C8A \\sim N1-C8 with sigma of 0.02 C3A-C2 \\sim C3-C2 with sigma of 0.02 4. Restrained planarity C20, C18, C17, C21, C19, C22, N3, C26 with sigma of 0.1 C22A, C18A, C19A, C21A, C17A, C20A, C26A, C23A, N3 with sigma of 0.1 C5A, C3A, C8A, C6A, C4A, C7A, C2, N1 with sigma of 0.1 C5, C3, C8, C6, C4, C7, N1, C2 with sigma of 0.1 5. Uiso/Uaniso restraints and constraints Si1 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim Si1A \\sim C57A \\sim C58A \\sim C59A \\sim C60A \\sim Si1B \\sim C57B \\sim C58B \\sim C59B \\sim C60B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N5 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim N5A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C37 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim N3 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C2 \\sim N2 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim N2A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim N1 \\sim C51 \\sim C52 \\sim C53 \\sim C52A \\sim C53A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C9) = Uanis(C9A) 6. Same fragment restrains {N1, N2A, C9A, C10A, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N1, N2, C9, C10, C11, C12, C13, C14, C15} {Si1A, C57A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04 {Si1B, C57B, C58B, C59B, C60B} sigma for 1-2: 0.02, 1-3: 0.04 as in {Si1, C57, C58, C59, C60} {C3A, C4A, C5A, C6A, C7A, C8A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C3, C4, C5, C6, C7, C8} {N3, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N3, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28} {C37, N5A, C38A, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C37, N5, C38, C39, C40, C41, C42, C43} {C51, C52A, C53A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C51, C52, C53} 7. Others 1*[Sof(Si1)+Sof(C57)+Sof(H57A)+Sof(H57B)+Sof(C58)+Sof(H58A)+Sof(H58B)+ Sof(H58C)+Sof(C59)+Sof(H59A)+Sof(H59B)+Sof(H59C)+Sof(C60)+Sof(H60A)+Sof(H60B)+ Sof(H60C)]+1*[Sof(Si1A)+Sof(C57A)+Sof(H57C)+Sof(H57D)+Sof(C58A)+Sof(H58D)+ Sof(H58E)+Sof(H58F)+Sof(C59A)+Sof(H59D)+Sof(H59E)+Sof(H59F)+Sof(C60A)+ Sof(H60D)+Sof(H60E)+Sof(H60F)]+1*[Sof(Si1B)+Sof(C57B)+Sof(H57E)+Sof(H57F)+ Sof(C58B)+Sof(H58G)+Sof(H58H)+Sof(H58I)+Sof(C59B)+Sof(H59G)+Sof(H59H)+ Sof(H59I)+Sof(C60B)+Sof(H60G)+Sof(H60H)+Sof(H60I)]=1 with esd of 0 Sof(Si1)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)= Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)= FVAR(1) Sof(Si1A)=Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58D)=Sof(H58E)= Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)= Sof(H60E)=Sof(H60F)=FVAR(2) Sof(Si1B)=Sof(C57B)=Sof(H57E)=Sof(H57F)=Sof(C58B)=Sof(H58G)=Sof(H58H)= Sof(H58I)=Sof(C59B)=Sof(H59G)=Sof(H59H)=Sof(H59I)=Sof(C60B)=Sof(H60G)= Sof(H60H)=Sof(H60I)=FVAR(3) Sof(N2A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)= Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)= Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(4) Sof(N2)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)= Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)= Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(4) Sof(H37C)=Sof(H37D)=Sof(N5A)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)= Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)= Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(5) Sof(H37A)=Sof(H37B)=Sof(N5)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)= Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)= Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(5) Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)= Sof(H21A)=Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)= Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26A)= Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)= Sof(H28F)=1-FVAR(6) Sof(C17)=Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)= Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)= Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)= Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(6) Sof(H51A)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C53A)=Sof(H53D)= Sof(H53E)=Sof(H53F)=1-FVAR(7) Sof(H51)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)= Sof(H53C)=FVAR(7) Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)= Sof(H7A)=Sof(C8A)=1-FVAR(8) Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)= Sof(C8)=FVAR(8) 8.a Riding coordinates: C58(H58A,H58B,H58C), C24A(H24D,H24E,H24F), C58B(H58G,H58H,H58I) 8.b Ternary CH refined with riding coordinates: C23(H23), C26(H26), C51(H51A), C51(H51), C54(H54), C23A(H23A), C26A(H26A) 8.c Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C37(H37A,H37B), C37(H37C,H37D), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A, H43B), C57(H57A,H57B), C57A(H57C,H57D), C9A(H9AA,H9AB), C10A(H10C,H10D), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C, H15D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C,H42D), C43A(H43C,H43D), C57B(H57E,H57F) 8.d Aromatic/amide H refined with riding coordinates: C19(H19), C20(H20), C21(H21), C16(H16), C32(H32), C33(H33), C34(H34), C35(H35), C44(H44), C47(H47), C48(H48), C49(H49), C4(H4), C5(H5), C6(H6), C7(H7), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C19A(H19A), C20A(H20A), C21A(H21A) 8.e Idealised Me refined as rotating group: C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B, H28C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A, H56B,H56C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C25A(H25D,H25E,H25F), C27A(H27D, H27E,H27F), C28A(H28D,H28E,H28F), C52A(H52D,H52E,H52F), C53A(H53D,H53E,H53F), C59B(H59G,H59H,H59I), C60B(H60G,H60H,H60I) ; _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 Yb1 Yb 0.68747(3) 0.72896(3) 0.73643(2) 0.05854(15) Uani 1 1 d D . . . . N1 N 0.8214(5) 0.7035(5) 0.5630(4) 0.0653(15) Uani 1 1 d D U . . . N2 N 0.742(3) 0.465(2) 0.556(2) 0.097(3) Uani 0.333(11) 1 d D U P A 1 C9 C 0.8359(8) 0.5895(7) 0.5706(5) 0.0781(19) Uani 0.333(11) 1 d D U P A 1 H9A H 0.846679 0.548260 0.622745 0.094 Uiso 0.333(11) 1 calc R U P A 1 H9B H 0.898610 0.560717 0.543747 0.094 Uiso 0.333(11) 1 calc R U P A 1 C10 C 0.741(2) 0.576(2) 0.541(2) 0.089(3) Uani 0.333(11) 1 d D U P A 1 H10A H 0.677700 0.616500 0.561713 0.106 Uiso 0.333(11) 1 calc R U P A 1 H10B H 0.737507 0.608974 0.487216 0.106 Uiso 0.333(11) 1 calc R U P A 1 C11 C 0.646(3) 0.451(2) 0.596(2) 0.110(4) Uani 0.333(11) 1 d D U P A 1 H11A H 0.585224 0.489221 0.562114 0.132 Uiso 0.333(11) 1 calc R U P A 1 H11B H 0.634429 0.480589 0.637343 0.132 Uiso 0.333(11) 1 calc R U P A 1 C12 C 0.656(3) 0.327(2) 0.6242(18) 0.125(4) Uani 0.333(11) 1 d D U P A 1 H12A H 0.595819 0.315143 0.654581 0.150 Uiso 0.333(11) 1 calc R U P A 1 H12B H 0.720538 0.284760 0.652706 0.150 Uiso 0.333(11) 1 calc R U P A 1 C13 C 0.657(3) 0.297(3) 0.549(2) 0.121(4) Uani 0.333(11) 1 d D U P A 1 H13A H 0.658097 0.223011 0.559182 0.145 Uiso 0.333(11) 1 calc R U P A 1 H13B H 0.594290 0.344261 0.519473 0.145 Uiso 0.333(11) 1 calc R U P A 1 C14 C 0.751(3) 0.311(2) 0.506(2) 0.117(4) Uani 0.333(11) 1 d D U P A 1 H14A H 0.750391 0.296635 0.459209 0.140 Uiso 0.333(11) 1 calc R U P A 1 H14B H 0.813944 0.260172 0.533943 0.140 Uiso 0.333(11) 1 calc R U P A 1 C15 C 0.754(3) 0.427(2) 0.4927(18) 0.109(3) Uani 0.333(11) 1 d D U P A 1 H15A H 0.820314 0.431835 0.469508 0.131 Uiso 0.333(11) 1 calc R U P A 1 H15B H 0.697657 0.476092 0.457416 0.131 Uiso 0.333(11) 1 calc R U P A 1 N3 N 0.6781(5) 0.9196(5) 0.6890(4) 0.0585(15) Uani 1 1 d D U . . . C17 C 0.6322(10) 1.0073(9) 0.7215(7) 0.068(2) Uani 0.683(12) 1 d D U P B 1 C18 C 0.5279(10) 1.0718(12) 0.7019(8) 0.087(3) Uani 0.683(12) 1 d D U P B 1 C19 C 0.4814(12) 1.1579(13) 0.7339(9) 0.095(3) Uani 0.683(12) 1 d D U P B 1 H19 H 0.412177 1.202315 0.721740 0.114 Uiso 0.683(12) 1 calc R U P B 1 C20 C 0.5395(13) 1.1754(13) 0.7831(10) 0.091(3) Uani 0.683(12) 1 d D U P B 1 H20 H 0.509206 1.232640 0.803515 0.109 Uiso 0.683(12) 1 calc R U P B 1 C21 C 0.6387(11) 1.1115(12) 0.8021(9) 0.079(3) Uani 0.683(12) 1 d D U P B 1 H21 H 0.675018 1.125103 0.836127 0.094 Uiso 0.683(12) 1 calc R U P B 1 C22 C 0.6899(10) 1.0247(11) 0.7727(8) 0.066(2) Uani 0.683(12) 1 d D U P B 1 C23 C 0.4650(12) 1.0487(16) 0.6477(10) 0.109(4) Uani 0.683(12) 1 d D U P B 1 H23 H 0.499056 0.976229 0.641674 0.131 Uiso 0.683(12) 1 calc R U P B 1 C24 C 0.3439(14) 1.0601(19) 0.6859(12) 0.143(6) Uani 0.683(12) 1 d D U P B 1 H24A H 0.347146 1.057383 0.737260 0.215 Uiso 0.683(12) 1 calc R U P B 1 H24B H 0.321336 1.001511 0.682671 0.215 Uiso 0.683(12) 1 calc R U P B 1 H24C H 0.294453 1.127867 0.659589 0.215 Uiso 0.683(12) 1 calc R U P B 1 C25 C 0.4562(15) 1.1332(17) 0.5760(10) 0.137(6) Uani 0.683(12) 1 d D U P B 1 H25A H 0.415211 1.202381 0.582407 0.205 Uiso 0.683(12) 1 calc R U P B 1 H25B H 0.421976 1.117347 0.540062 0.205 Uiso 0.683(12) 1 calc R U P B 1 H25C H 0.525526 1.135021 0.558917 0.205 Uiso 0.683(12) 1 calc R U P B 1 C26 C 0.8035(11) 0.9571(13) 0.7909(10) 0.066(3) Uani 0.683(12) 1 d D U P B 1 H26 H 0.813364 0.887176 0.782081 0.079 Uiso 0.683(12) 1 calc R U P B 1 C27 C 0.8770(15) 1.010(2) 0.7382(15) 0.087(5) Uani 0.683(12) 1 d D U P B 1 H27A H 0.854702 1.026709 0.687662 0.131 Uiso 0.683(12) 1 calc R U P B 1 H27B H 0.948051 0.960987 0.745000 0.131 Uiso 0.683(12) 1 calc R U P B 1 H27C H 0.874439 1.075433 0.748738 0.131 Uiso 0.683(12) 1 calc R U P B 1 C28 C 0.8335(15) 0.9336(14) 0.8733(11) 0.078(4) Uani 0.683(12) 1 d D U P B 1 H28A H 0.830082 0.999984 0.882790 0.117 Uiso 0.683(12) 1 calc R U P B 1 H28B H 0.904059 0.883889 0.882959 0.117 Uiso 0.683(12) 1 calc R U P B 1 H28C H 0.784974 0.902215 0.905202 0.117 Uiso 0.683(12) 1 calc R U P B 1 N4 N 0.6261(4) 0.7889(5) 0.9161(3) 0.0546(15) Uani 1 1 d . . . . . N6 N 0.8495(4) 0.6041(5) 0.7940(3) 0.0528(15) Uani 1 1 d . . . . . C1 C 0.7707(7) 0.7542(6) 0.6151(5) 0.065(2) Uani 1 1 d . . . . . C2 C 0.7701(6) 0.8635(6) 0.5852(4) 0.0580(18) Uani 1 1 d D U . . . C16 C 0.7242(6) 0.9404(6) 0.6247(5) 0.060(2) Uani 1 1 d . . . . . H16 H 0.727005 1.010497 0.603411 0.072 Uiso 1 1 calc R U . . . C29 C 0.6820(5) 0.7408(6) 0.8636(4) 0.0524(18) Uani 1 1 d . . . . . C30 C 0.7742(5) 0.6629(6) 0.9013(4) 0.0527(18) Uani 1 1 d . . . . . C31 C 0.7717(5) 0.6625(6) 0.9781(4) 0.0547(18) Uani 1 1 d . . . . . C32 C 0.8385(7) 0.6058(8) 1.0393(5) 0.079(3) Uani 1 1 d . . . . . H32 H 0.901278 0.552161 1.035462 0.094 Uiso 1 1 calc R U . . . C33 C 0.8110(8) 0.6297(9) 1.1054(5) 0.092(3) Uani 1 1 d . . . . . H33 H 0.855199 0.591390 1.146808 0.111 Uiso 1 1 calc R U . . . C34 C 0.7180(7) 0.7104(9) 1.1115(5) 0.085(3) Uani 1 1 d . . . . . H34 H 0.701529 0.725964 1.156823 0.102 Uiso 1 1 calc R U . . . C35 C 0.6498(7) 0.7678(8) 1.0522(5) 0.074(2) Uani 1 1 d . . . . . H35 H 0.587076 0.821039 1.056695 0.089 Uiso 1 1 calc R U . . . C36 C 0.6780(6) 0.7434(6) 0.9856(4) 0.0574(19) Uani 1 1 d . . . . . C37 C 0.5234(5) 0.8737(7) 0.9018(5) 0.065(2) Uani 1 1 d D U . . . H37A H 0.513370 0.909562 0.848845 0.078 Uiso 0.473(18) 1 calc R U P C 1 H37B H 0.519775 0.927446 0.926933 0.078 Uiso 0.473(18) 1 calc R U P C 1 H37C H 0.510277 0.901196 0.848549 0.078 Uiso 0.527(18) 1 calc R U P C 2 H37D H 0.525986 0.933168 0.919129 0.078 Uiso 0.527(18) 1 calc R U P C 2 N5 N 0.3306(12) 0.8892(17) 0.9100(16) 0.073(3) Uani 0.473(18) 1 d D U P C 1 C38 C 0.4370(12) 0.8194(17) 0.9316(18) 0.072(4) Uani 0.473(18) 1 d D U P C 1 H38A H 0.451258 0.756339 0.913869 0.086 Uiso 0.473(18) 1 calc R U P C 1 H38B H 0.441606 0.794405 0.985559 0.086 Uiso 0.473(18) 1 calc R U P C 1 C39 C 0.2563(14) 0.8284(18) 0.9483(15) 0.087(4) Uani 0.473(18) 1 d D U P C 1 H39A H 0.255672 0.820195 1.001327 0.105 Uiso 0.473(18) 1 calc R U P C 1 H39B H 0.278906 0.756796 0.941110 0.105 Uiso 0.473(18) 1 calc R U P C 1 C40 C 0.1473(15) 0.8916(18) 0.9155(15) 0.091(4) Uani 0.473(18) 1 d D U P C 1 H40A H 0.149517 0.899320 0.862473 0.110 Uiso 0.473(18) 1 calc R U P C 1 H40B H 0.099290 0.850848 0.937797 0.110 Uiso 0.473(18) 1 calc R U P C 1 C41 C 0.1077(14) 0.9948(19) 0.9263(16) 0.092(4) Uani 0.473(18) 1 d D U P C 1 H41A H 0.084838 0.987353 0.977482 0.111 Uiso 0.473(18) 1 calc R U P C 1 H41B H 0.046225 1.037051 0.894336 0.111 Uiso 0.473(18) 1 calc R U P C 1 C42 C 0.1859(13) 1.0540(17) 0.9103(17) 0.092(4) Uani 0.473(18) 1 d D U P C 1 H42A H 0.163062 1.112532 0.933272 0.111 Uiso 0.473(18) 1 calc R U P C 1 H42B H 0.188334 1.085864 0.856942 0.111 Uiso 0.473(18) 1 calc R U P C 1 C43 C 0.2988(14) 0.9805(18) 0.9391(15) 0.086(3) Uani 0.473(18) 1 d D U P C 1 H43A H 0.348158 1.021500 0.923535 0.103 Uiso 0.473(18) 1 calc R U P C 1 H43B H 0.299323 0.955719 0.993111 0.103 Uiso 0.473(18) 1 calc R U P C 1 C44 C 0.8537(6) 0.5988(6) 0.8648(4) 0.0547(18) Uani 1 1 d . . . . . H44 H 0.912916 0.549683 0.892438 0.066 Uiso 1 1 calc R U . . . C45 C 0.9367(5) 0.5364(6) 0.7635(4) 0.0486(17) Uani 1 1 d . . . . . C46 C 0.9422(6) 0.4293(6) 0.7716(4) 0.060(2) Uani 1 1 d . . . . . C47 C 1.0279(8) 0.3669(7) 0.7379(5) 0.078(3) Uani 1 1 d . . . . . H47 H 1.033556 0.295574 0.741950 0.094 Uiso 1 1 calc R U . . . C48 C 1.1022(8) 0.4098(9) 0.6996(5) 0.080(3) Uani 1 1 d . . . . . H48 H 1.158581 0.367452 0.678166 0.096 Uiso 1 1 calc R U . . . C49 C 1.0947(7) 0.5141(8) 0.6925(5) 0.075(2) Uani 1 1 d . . . . . H49 H 1.146361 0.541719 0.665830 0.090 Uiso 1 1 calc R U . . . C50 C 1.0133(6) 0.5806(7) 0.7233(4) 0.0577(19) Uani 1 1 d . . . . . C51 C 0.8625(9) 0.3796(7) 0.8165(6) 0.095(3) Uani 1 1 d D U . . . H51A H 0.804783 0.437639 0.829244 0.114 Uiso 0.49(6) 1 calc R U P D 2 H51 H 0.795622 0.437860 0.815415 0.114 Uiso 0.51(6) 1 calc R U P D 1 C52 C 0.839(3) 0.289(3) 0.791(2) 0.113(7) Uani 0.51(6) 1 d D U P D 1 H52A H 0.823660 0.315061 0.738361 0.170 Uiso 0.51(6) 1 calc R U P D 1 H52B H 0.779944 0.271680 0.817618 0.170 Uiso 0.51(6) 1 calc R U P D 1 H52C H 0.900312 0.225377 0.800641 0.170 Uiso 0.51(6) 1 calc R U P D 1 C53 C 0.903(4) 0.328(3) 0.8991(13) 0.110(8) Uani 0.51(6) 1 d D U P D 1 H53A H 0.961531 0.263500 0.902680 0.165 Uiso 0.51(6) 1 calc R U P D 1 H53B H 0.846520 0.310074 0.930345 0.165 Uiso 0.51(6) 1 calc R U P D 1 H53C H 0.924149 0.378866 0.914928 0.165 Uiso 0.51(6) 1 calc R U P D 1 C54 C 1.0116(7) 0.6945(7) 0.7181(5) 0.075(2) Uani 1 1 d . . . . . H54 H 0.937621 0.737526 0.721816 0.090 Uiso 1 1 calc R U . . . C55 C 1.0538(9) 0.7512(9) 0.6458(6) 0.103(3) Uani 1 1 d . . . . . H55A H 1.129395 0.720812 0.645332 0.155 Uiso 1 1 calc R U . . . H55B H 1.034912 0.827133 0.641234 0.155 Uiso 1 1 calc R U . . . H55C H 1.023823 0.741701 0.604758 0.155 Uiso 1 1 calc R U . . . C56 C 1.0712(9) 0.6907(9) 0.7850(7) 0.108(4) Uani 1 1 d . . . . . H56A H 1.033439 0.669551 0.829780 0.162 Uiso 1 1 calc R U . . . H56B H 1.076819 0.761133 0.779370 0.162 Uiso 1 1 calc R U . . . H56C H 1.140704 0.639124 0.787867 0.162 Uiso 1 1 calc R U . . . Si1 Si 0.4490(5) 0.6803(7) 0.6950(5) 0.108(2) Uani 0.443(3) 1 d D U P E 1 C57 C 0.5833(13) 0.6231(15) 0.7342(13) 0.107(4) Uani 0.443(3) 1 d D U P E 1 H57A H 0.623194 0.571603 0.707816 0.128 Uiso 0.443(3) 1 calc R U P E 1 H57B H 0.577964 0.581426 0.785315 0.128 Uiso 0.443(3) 1 calc R U P E 1 C58 C 0.4488(18) 0.7834(17) 0.6022(10) 0.139(9) Uani 0.443(3) 1 d D U P E 1 H58A H 0.378627 0.813248 0.581330 0.208 Uiso 0.443(3) 1 d R U P E 1 H58B H 0.470907 0.840478 0.608880 0.208 Uiso 0.443(3) 1 d R U P E 1 H58C H 0.496517 0.749138 0.569190 0.208 Uiso 0.443(3) 1 d R U P E 1 C59 C 0.3538(19) 0.758(2) 0.7527(13) 0.147(8) Uani 0.443(3) 1 d D U P E 1 H59A H 0.341271 0.709073 0.798441 0.220 Uiso 0.443(3) 1 calc R U P E 1 H59B H 0.288307 0.797847 0.725796 0.220 Uiso 0.443(3) 1 calc R U P E 1 H59C H 0.382941 0.808126 0.763420 0.220 Uiso 0.443(3) 1 calc R U P E 1 C60 C 0.3987(17) 0.5749(17) 0.6829(15) 0.134(7) Uani 0.443(3) 1 d D U P E 1 H60A H 0.456593 0.517669 0.672148 0.200 Uiso 0.443(3) 1 calc R U P E 1 H60B H 0.348540 0.606151 0.642502 0.200 Uiso 0.443(3) 1 calc R U P E 1 H60C H 0.364937 0.546188 0.727882 0.200 Uiso 0.443(3) 1 calc R U P E 1 C3 C 0.8148(12) 0.881(2) 0.5113(7) 0.063(3) Uani 0.51(3) 1 d D U P A 1 C4 C 0.8288(19) 0.9715(19) 0.4564(11) 0.070(3) Uani 0.51(3) 1 d D U P A 1 H4 H 0.806042 1.039370 0.464514 0.084 Uiso 0.51(3) 1 calc R U P A 1 C5 C 0.877(2) 0.9583(19) 0.3898(11) 0.080(3) Uani 0.51(3) 1 d D U P A 1 H5 H 0.887749 1.017165 0.353272 0.096 Uiso 0.51(3) 1 calc R U P A 1 C6 C 0.909(2) 0.8553(18) 0.3782(12) 0.079(3) Uani 0.51(3) 1 d D U P A 1 H6 H 0.942184 0.846666 0.333800 0.094 Uiso 0.51(3) 1 calc R U P A 1 C7 C 0.8935(18) 0.7677(18) 0.4307(12) 0.071(3) Uani 0.51(3) 1 d D U P A 1 H7 H 0.913780 0.700644 0.421275 0.085 Uiso 0.51(3) 1 calc R U P A 1 C8 C 0.8465(14) 0.7789(18) 0.4988(9) 0.065(3) Uani 0.51(3) 1 d D U P A 1 Si1A Si 0.4813(8) 0.5815(11) 0.7673(7) 0.105(2) Uani 0.280(3) 1 d D U P E 2 C57A C 0.585(2) 0.634(3) 0.7108(18) 0.104(4) Uani 0.280(3) 1 d D U P E 2 H57C H 0.549814 0.678980 0.663740 0.125 Uiso 0.280(3) 1 calc R U P E 2 H57D H 0.635533 0.570664 0.700031 0.125 Uiso 0.280(3) 1 calc R U P E 2 C58A C 0.370(3) 0.698(3) 0.782(3) 0.126(7) Uani 0.280(3) 1 d D U P E 2 H58D H 0.379200 0.708620 0.828794 0.189 Uiso 0.280(3) 1 calc R U P E 2 H58E H 0.304321 0.683608 0.781921 0.189 Uiso 0.280(3) 1 calc R U P E 2 H58F H 0.368696 0.762475 0.742465 0.189 Uiso 0.280(3) 1 calc R U P E 2 C59A C 0.517(3) 0.493(3) 0.8646(14) 0.129(7) Uani 0.280(3) 1 d D U P E 2 H59D H 0.572279 0.427524 0.863407 0.193 Uiso 0.280(3) 1 calc R U P E 2 H59E H 0.456377 0.476202 0.888798 0.193 Uiso 0.280(3) 1 calc R U P E 2 H59F H 0.542117 0.530731 0.891518 0.193 Uiso 0.280(3) 1 calc R U P E 2 C60A C 0.426(3) 0.503(3) 0.724(2) 0.111(8) Uani 0.280(3) 1 d D U P E 2 H60D H 0.450714 0.511257 0.673496 0.166 Uiso 0.280(3) 1 calc R U P E 2 H60E H 0.350558 0.530327 0.723977 0.166 Uiso 0.280(3) 1 calc R U P E 2 H60F H 0.449815 0.428056 0.751700 0.166 Uiso 0.280(3) 1 calc R U P E 2 N2A N 0.7381(13) 0.4712(13) 0.5581(12) 0.093(2) Uani 0.667(11) 1 d D U P A 2 C9A C 0.8359(8) 0.5895(7) 0.5706(5) 0.0781(19) Uani 0.667(11) 1 d D U P A 2 H9AA H 0.837324 0.549787 0.622966 0.094 Uiso 0.667(11) 1 calc R U P A 2 H9AB H 0.903028 0.557948 0.549150 0.094 Uiso 0.667(11) 1 calc R U P A 2 C10A C 0.7473(14) 0.5801(12) 0.5318(13) 0.089(3) Uani 0.667(11) 1 d D U P A 2 H10C H 0.681268 0.631944 0.540366 0.106 Uiso 0.667(11) 1 calc R U P A 2 H10D H 0.759920 0.597877 0.478563 0.106 Uiso 0.667(11) 1 calc R U P A 2 C11A C 0.6325(13) 0.4738(12) 0.5424(13) 0.112(3) Uani 0.667(11) 1 d D U P A 2 H11C H 0.623046 0.491004 0.489058 0.134 Uiso 0.667(11) 1 calc R U P A 2 H11D H 0.580116 0.529832 0.559753 0.134 Uiso 0.667(11) 1 calc R U P A 2 C12A C 0.6163(14) 0.3616(13) 0.5819(14) 0.124(4) Uani 0.667(11) 1 d D U P A 2 H12C H 0.546983 0.361977 0.570144 0.149 Uiso 0.667(11) 1 calc R U P A 2 H12D H 0.622772 0.344422 0.635532 0.149 Uiso 0.667(11) 1 calc R U P A 2 C13A C 0.7064(16) 0.2766(14) 0.5510(13) 0.120(4) Uani 0.667(11) 1 d D U P A 2 H13C H 0.704586 0.204191 0.577547 0.144 Uiso 0.667(11) 1 calc R U P A 2 H13D H 0.692235 0.289237 0.498832 0.144 Uiso 0.667(11) 1 calc R U P A 2 C14A C 0.8112(14) 0.2819(12) 0.5584(12) 0.114(4) Uani 0.667(11) 1 d D U P A 2 H14C H 0.860904 0.236140 0.531706 0.136 Uiso 0.667(11) 1 calc R U P A 2 H14D H 0.831815 0.253427 0.610563 0.136 Uiso 0.667(11) 1 calc R U P A 2 C15A C 0.8179(15) 0.3971(11) 0.5286(11) 0.106(3) Uani 0.667(11) 1 d D U P A 2 H15C H 0.886603 0.397190 0.541255 0.127 Uiso 0.667(11) 1 calc R U P A 2 H15D H 0.811371 0.420353 0.474743 0.127 Uiso 0.667(11) 1 calc R U P A 2 N5A N 0.3312(11) 0.8979(15) 0.9018(15) 0.073(3) Uani 0.527(18) 1 d D U P C 2 C38A C 0.4300(11) 0.8340(16) 0.9405(15) 0.071(3) Uani 0.527(18) 1 d D U P C 2 H38C H 0.444577 0.758760 0.942281 0.085 Uiso 0.527(18) 1 calc R U P C 2 H38D H 0.424198 0.838244 0.991340 0.085 Uiso 0.527(18) 1 calc R U P C 2 C39A C 0.2485(13) 0.8461(16) 0.9194(14) 0.087(3) Uani 0.527(18) 1 d D U P C 2 H39C H 0.236324 0.829189 0.972655 0.105 Uiso 0.527(18) 1 calc R U P C 2 H39D H 0.273226 0.778327 0.906607 0.105 Uiso 0.527(18) 1 calc R U P C 2 C40A C 0.1455(14) 0.9142(17) 0.8796(14) 0.093(4) Uani 0.527(18) 1 d D U P C 2 H40C H 0.154724 0.919376 0.827038 0.111 Uiso 0.527(18) 1 calc R U P C 2 H40D H 0.093096 0.877619 0.898236 0.111 Uiso 0.527(18) 1 calc R U P C 2 C41A C 0.1062(13) 1.0196(17) 0.8873(15) 0.093(4) Uani 0.527(18) 1 d D U P C 2 H41C H 0.090234 1.016629 0.939046 0.111 Uiso 0.527(18) 1 calc R U P C 2 H41D H 0.041967 1.060265 0.858007 0.111 Uiso 0.527(18) 1 calc R U P C 2 C42A C 0.1894(13) 1.0724(15) 0.8606(15) 0.093(4) Uani 0.527(18) 1 d D U P C 2 H42C H 0.165208 1.144725 0.866544 0.112 Uiso 0.527(18) 1 calc R U P C 2 H42D H 0.201136 1.079105 0.807978 0.112 Uiso 0.527(18) 1 calc R U P C 2 C43A C 0.2948(13) 1.0071(15) 0.9037(14) 0.082(3) Uani 0.527(18) 1 d D U P C 2 H43C H 0.348095 1.041364 0.882264 0.099 Uiso 0.527(18) 1 calc R U P C 2 H43D H 0.285171 1.008592 0.955100 0.099 Uiso 0.527(18) 1 calc R U P C 2 C3A C 0.8299(12) 0.871(2) 0.5169(8) 0.064(3) Uani 0.49(3) 1 d D U P A 2 C4A C 0.8630(19) 0.9540(19) 0.4672(11) 0.070(3) Uani 0.49(3) 1 d D U P A 2 H4A H 0.848041 1.021568 0.474952 0.084 Uiso 0.49(3) 1 calc R U P A 2 C5A C 0.920(2) 0.930(2) 0.4054(12) 0.080(3) Uani 0.49(3) 1 d D U P A 2 H5A H 0.938996 0.984605 0.369916 0.096 Uiso 0.49(3) 1 calc R U P A 2 C6A C 0.949(2) 0.827(2) 0.3944(13) 0.080(3) Uani 0.49(3) 1 d D U P A 2 H6A H 0.987912 0.814722 0.352873 0.095 Uiso 0.49(3) 1 calc R U P A 2 C7A C 0.9198(19) 0.7452(19) 0.4437(13) 0.074(3) Uani 0.49(3) 1 d D U P A 2 H7A H 0.938930 0.676329 0.437422 0.088 Uiso 0.49(3) 1 calc R U P A 2 C8A C 0.8601(14) 0.7703(19) 0.5040(9) 0.065(3) Uani 0.49(3) 1 d D U P A 2 C17A C 0.6375(18) 1.0047(18) 0.7258(14) 0.071(3) Uani 0.317(12) 1 d D U P B 2 C18A C 0.5328(18) 1.0755(18) 0.7134(14) 0.088(3) Uani 0.317(12) 1 d D U P B 2 C19A C 0.502(2) 1.155(2) 0.7541(18) 0.089(4) Uani 0.317(12) 1 d D U P B 2 H19A H 0.433689 1.203867 0.747260 0.107 Uiso 0.317(12) 1 calc R U P B 2 C20A C 0.570(2) 1.160(3) 0.8031(19) 0.088(4) Uani 0.317(12) 1 d D U P B 2 H20A H 0.546826 1.212058 0.828512 0.105 Uiso 0.317(12) 1 calc R U P B 2 C21A C 0.667(2) 1.091(2) 0.8141(18) 0.078(4) Uani 0.317(12) 1 d D U P B 2 H21A H 0.711784 1.095482 0.847301 0.093 Uiso 0.317(12) 1 calc R U P B 2 C22A C 0.705(2) 1.011(2) 0.7768(14) 0.068(3) Uani 0.317(12) 1 d D U P B 2 C23A C 0.455(2) 1.073(2) 0.6601(19) 0.106(4) Uani 0.317(12) 1 d D U P B 2 H23A H 0.482299 1.091988 0.609527 0.127 Uiso 0.317(12) 1 calc R U P B 2 C24A C 0.437(3) 0.950(3) 0.677(2) 0.134(8) Uani 0.317(12) 1 d D U P B 2 H24D H 0.389977 0.940016 0.718100 0.202 Uiso 0.317(12) 1 d R U P B 2 H24E H 0.408347 0.946016 0.633680 0.202 Uiso 0.317(12) 1 d R U P B 2 H24F H 0.504557 0.894616 0.689360 0.202 Uiso 0.317(12) 1 d R U P B 2 C25A C 0.349(2) 1.150(3) 0.662(2) 0.135(8) Uani 0.317(12) 1 d D U P B 2 H25D H 0.317786 1.129494 0.709713 0.203 Uiso 0.317(12) 1 calc R U P B 2 H25E H 0.304862 1.149650 0.624067 0.203 Uiso 0.317(12) 1 calc R U P B 2 H25F H 0.353527 1.221626 0.652303 0.203 Uiso 0.317(12) 1 calc R U P B 2 C26A C 0.817(2) 0.935(3) 0.792(2) 0.066(4) Uani 0.317(12) 1 d D U P B 2 H26A H 0.822426 0.872190 0.775600 0.079 Uiso 0.317(12) 1 calc R U P B 2 C27A C 0.897(3) 0.987(5) 0.746(3) 0.079(7) Uani 0.317(12) 1 d D U P B 2 H27D H 0.899831 0.980234 0.696935 0.119 Uiso 0.317(12) 1 calc R U P B 2 H27E H 0.965282 0.951857 0.769500 0.119 Uiso 0.317(12) 1 calc R U P B 2 H27F H 0.874731 1.062812 0.743924 0.119 Uiso 0.317(12) 1 calc R U P B 2 C28A C 0.851(3) 0.893(3) 0.875(2) 0.068(6) Uani 0.317(12) 1 d D U P B 2 H28D H 0.869800 0.946720 0.889283 0.102 Uiso 0.317(12) 1 calc R U P B 2 H28E H 0.911040 0.827904 0.883086 0.102 Uiso 0.317(12) 1 calc R U P B 2 H28F H 0.793496 0.876422 0.905553 0.102 Uiso 0.317(12) 1 calc R U P B 2 C52A C 0.815(3) 0.331(3) 0.7660(19) 0.106(7) Uani 0.49(6) 1 d D U P D 2 H52D H 0.794176 0.384295 0.718598 0.160 Uiso 0.49(6) 1 calc R U P D 2 H52E H 0.754654 0.312570 0.789853 0.160 Uiso 0.49(6) 1 calc R U P D 2 H52F H 0.867721 0.267636 0.758703 0.160 Uiso 0.49(6) 1 calc R U P D 2 C53A C 0.907(4) 0.291(3) 0.8901(17) 0.115(8) Uani 0.49(6) 1 d D U P D 2 H53D H 0.961465 0.231155 0.878866 0.173 Uiso 0.49(6) 1 calc R U P D 2 H53E H 0.851523 0.265985 0.916826 0.173 Uiso 0.49(6) 1 calc R U P D 2 H53F H 0.936971 0.320577 0.920166 0.173 Uiso 0.49(6) 1 calc R U P D 2 Si1B Si 0.5482(10) 0.5016(12) 0.8510(8) 0.119(3) Uani 0.277(3) 1 d D U P E 3 C57B C 0.605(3) 0.592(3) 0.7755(17) 0.110(4) Uani 0.277(3) 1 d D U P E 3 H57E H 0.545130 0.625174 0.741142 0.132 Uiso 0.277(3) 1 calc R U P E 3 H57F H 0.653615 0.538289 0.754441 0.132 Uiso 0.277(3) 1 calc R U P E 3 C58B C 0.4047(16) 0.572(3) 0.863(2) 0.128(7) Uani 0.277(3) 1 d D U P E 3 H58G H 0.367329 0.593751 0.817095 0.191 Uiso 0.277(3) 1 d R U P E 3 H58H H 0.375999 0.522971 0.900455 0.191 Uiso 0.277(3) 1 d R U P E 3 H58I H 0.397149 0.634821 0.879175 0.191 Uiso 0.277(3) 1 d R U P E 3 C59B C 0.598(3) 0.476(3) 0.9479(13) 0.119(9) Uani 0.277(3) 1 d D U P E 3 H59G H 0.539823 0.481548 0.981745 0.179 Uiso 0.277(3) 1 calc R U P E 3 H59H H 0.631347 0.529044 0.947481 0.179 Uiso 0.277(3) 1 calc R U P E 3 H59I H 0.648594 0.404869 0.963611 0.179 Uiso 0.277(3) 1 calc R U P E 3 C60B C 0.562(3) 0.365(2) 0.844(2) 0.142(10) Uani 0.277(3) 1 d D U P E 3 H60G H 0.552727 0.369417 0.792720 0.214 Uiso 0.277(3) 1 calc R U P E 3 H60H H 0.509982 0.337879 0.873918 0.214 Uiso 0.277(3) 1 calc R U P E 3 H60I H 0.631644 0.316756 0.860572 0.214 Uiso 0.277(3) 1 calc R U P E 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 Yb1 0.0672(2) 0.0516(2) 0.0509(2) -0.00911(15) -0.01416(15) -0.01221(16) N1 0.085(4) 0.053(3) 0.066(3) -0.027(3) -0.008(3) -0.021(3) N2 0.112(5) 0.065(5) 0.126(5) -0.036(5) -0.020(5) -0.030(4) C9 0.099(4) 0.055(3) 0.086(4) -0.029(3) -0.015(3) -0.020(3) C10 0.107(5) 0.061(5) 0.106(6) -0.029(5) -0.019(5) -0.025(5) C11 0.122(6) 0.076(5) 0.138(7) -0.033(6) -0.018(6) -0.029(5) C12 0.130(7) 0.086(7) 0.151(8) -0.027(7) -0.017(7) -0.027(7) C13 0.127(8) 0.082(7) 0.153(8) -0.032(6) -0.018(7) -0.029(7) C14 0.127(7) 0.077(6) 0.146(7) -0.034(6) -0.012(6) -0.025(6) C15 0.120(6) 0.072(5) 0.138(6) -0.032(5) -0.013(6) -0.028(5) N3 0.058(3) 0.054(3) 0.068(4) -0.017(3) 0.005(3) -0.024(3) C17 0.062(4) 0.065(4) 0.074(4) -0.020(4) 0.012(4) -0.021(4) C18 0.068(4) 0.092(4) 0.085(5) -0.022(4) 0.008(4) -0.009(4) C19 0.073(5) 0.095(5) 0.089(6) -0.024(5) 0.010(5) 0.006(5) C20 0.078(6) 0.086(5) 0.089(6) -0.032(5) 0.010(5) 0.004(5) C21 0.071(6) 0.076(5) 0.084(5) -0.033(4) 0.009(4) -0.008(4) C22 0.064(4) 0.065(4) 0.076(4) -0.031(4) 0.015(4) -0.021(4) C23 0.080(5) 0.116(6) 0.104(6) -0.017(6) -0.003(5) -0.007(5) C24 0.096(8) 0.152(11) 0.146(10) -0.003(10) -0.008(9) -0.026(9) C25 0.117(10) 0.151(12) 0.103(10) -0.007(10) -0.034(9) -0.008(10) C26 0.068(5) 0.061(6) 0.080(5) -0.034(5) 0.012(5) -0.028(4) C27 0.080(9) 0.079(11) 0.103(9) -0.028(8) 0.013(8) -0.027(8) C28 0.080(9) 0.076(10) 0.095(8) -0.041(8) 0.003(7) -0.033(8) N4 0.042(3) 0.057(4) 0.057(4) -0.010(3) 0.002(3) -0.011(3) N6 0.046(3) 0.061(4) 0.047(4) -0.016(3) 0.001(3) -0.010(3) C1 0.077(5) 0.055(5) 0.065(5) -0.017(4) -0.018(4) -0.018(4) C2 0.069(4) 0.054(4) 0.058(4) -0.021(3) 0.003(3) -0.025(3) C16 0.067(5) 0.051(4) 0.064(5) -0.012(4) -0.001(4) -0.024(4) C29 0.043(4) 0.056(4) 0.055(4) -0.015(4) 0.007(3) -0.013(3) C30 0.038(4) 0.061(5) 0.054(4) -0.020(4) 0.001(3) -0.006(3) C31 0.043(4) 0.072(5) 0.048(4) -0.024(4) 0.000(3) -0.010(4) C32 0.062(5) 0.103(7) 0.056(5) -0.029(5) -0.007(4) 0.000(5) C33 0.072(6) 0.127(9) 0.065(6) -0.038(6) -0.022(5) 0.001(6) C34 0.077(6) 0.126(9) 0.056(5) -0.046(6) -0.001(5) -0.020(6) C35 0.057(5) 0.088(6) 0.081(6) -0.045(5) 0.008(5) -0.012(5) C36 0.051(4) 0.068(5) 0.053(5) -0.022(4) 0.000(4) -0.014(4) C37 0.044(4) 0.064(4) 0.077(5) -0.015(4) 0.002(3) -0.007(3) N5 0.044(4) 0.073(5) 0.091(5) -0.017(4) 0.001(4) -0.010(4) C38 0.045(5) 0.069(6) 0.087(6) -0.016(5) 0.004(5) -0.006(5) C39 0.049(5) 0.090(6) 0.102(7) -0.006(6) -0.002(5) -0.014(5) C40 0.051(5) 0.095(6) 0.106(7) -0.003(6) -0.005(6) -0.016(5) C41 0.048(5) 0.095(6) 0.109(8) -0.008(7) 0.000(6) -0.009(5) C42 0.056(5) 0.089(6) 0.109(7) -0.014(7) -0.004(6) -0.004(5) C43 0.055(5) 0.083(6) 0.101(7) -0.018(6) -0.004(6) -0.003(5) C44 0.044(4) 0.062(5) 0.052(5) -0.013(4) -0.005(3) -0.009(4) C45 0.050(4) 0.046(4) 0.046(4) -0.016(3) -0.009(3) -0.006(3) C46 0.057(5) 0.056(5) 0.061(5) -0.011(4) -0.008(4) -0.012(4) C47 0.085(7) 0.058(5) 0.087(7) -0.038(5) -0.015(5) 0.003(5) C48 0.068(6) 0.090(7) 0.073(6) -0.040(5) 0.005(5) 0.000(5) C49 0.065(5) 0.094(7) 0.067(6) -0.028(5) 0.016(4) -0.025(5) C50 0.052(4) 0.071(5) 0.052(4) -0.020(4) 0.001(4) -0.019(4) C51 0.103(7) 0.052(5) 0.123(8) -0.014(5) 0.009(6) -0.029(5) C52 0.125(13) 0.061(12) 0.156(15) -0.008(12) -0.011(12) -0.050(11) C53 0.135(12) 0.049(12) 0.124(12) 0.000(10) 0.028(11) -0.028(13) C54 0.063(5) 0.080(6) 0.091(7) -0.031(5) 0.007(5) -0.031(5) C55 0.100(8) 0.104(8) 0.112(9) -0.014(7) 0.012(7) -0.059(7) C56 0.115(9) 0.118(9) 0.130(10) -0.068(8) 0.005(7) -0.059(7) Si1 0.072(3) 0.149(6) 0.134(5) -0.076(4) 0.004(4) -0.044(4) C57 0.071(6) 0.144(7) 0.141(7) -0.071(6) 0.013(6) -0.056(6) C58 0.105(14) 0.163(17) 0.107(15) -0.023(14) 0.002(13) -0.003(14) C59 0.106(12) 0.172(15) 0.168(15) -0.078(13) 0.028(12) -0.030(13) C60 0.100(13) 0.159(15) 0.159(15) -0.074(13) -0.007(12) -0.036(13) C3 0.070(5) 0.061(5) 0.065(4) -0.022(4) 0.000(4) -0.025(5) C4 0.072(6) 0.069(6) 0.072(5) -0.022(5) 0.006(5) -0.024(5) C5 0.077(7) 0.077(6) 0.077(6) -0.017(5) 0.007(6) -0.019(6) C6 0.077(7) 0.077(6) 0.074(6) -0.021(5) 0.009(5) -0.015(6) C7 0.077(6) 0.068(6) 0.070(5) -0.027(5) 0.000(5) -0.018(5) C8 0.073(5) 0.062(5) 0.066(4) -0.027(4) -0.002(4) -0.024(4) Si1A 0.069(4) 0.139(6) 0.143(6) -0.071(5) 0.023(4) -0.059(4) C57A 0.069(6) 0.141(7) 0.139(7) -0.071(6) 0.014(6) -0.057(6) C58A 0.087(10) 0.152(12) 0.159(12) -0.068(11) 0.023(10) -0.049(10) C59A 0.094(11) 0.134(11) 0.172(11) -0.055(10) 0.028(10) -0.049(10) C60A 0.086(13) 0.132(15) 0.154(16) -0.062(13) 0.009(13) -0.069(12) N2A 0.109(5) 0.063(4) 0.124(5) -0.038(4) -0.021(4) -0.031(4) C9A 0.099(4) 0.055(3) 0.086(4) -0.029(3) -0.015(3) -0.020(3) C10A 0.107(5) 0.060(4) 0.105(5) -0.028(4) -0.019(5) -0.027(4) C11A 0.120(6) 0.075(5) 0.144(6) -0.032(5) -0.022(6) -0.030(5) C12A 0.127(7) 0.087(6) 0.155(7) -0.028(6) -0.021(6) -0.030(5) C13A 0.130(7) 0.078(6) 0.153(7) -0.031(5) -0.019(6) -0.030(6) C14A 0.126(7) 0.070(5) 0.145(7) -0.034(6) -0.013(6) -0.025(6) C15A 0.118(6) 0.067(5) 0.135(6) -0.033(5) -0.013(5) -0.026(5) N5A 0.044(4) 0.073(5) 0.091(5) -0.018(4) 0.002(4) -0.009(4) C38A 0.045(5) 0.069(6) 0.087(6) -0.016(5) 0.002(5) -0.007(4) C39A 0.052(4) 0.087(6) 0.103(7) -0.008(6) -0.003(5) -0.013(5) C40A 0.052(5) 0.098(6) 0.110(7) -0.010(6) -0.006(6) -0.015(5) C41A 0.050(5) 0.094(6) 0.110(8) -0.009(7) -0.005(6) -0.008(5) C42A 0.055(5) 0.089(6) 0.108(7) -0.010(6) -0.004(6) -0.002(5) C43A 0.054(4) 0.079(6) 0.098(7) -0.017(6) -0.003(5) -0.007(5) C3A 0.070(5) 0.061(5) 0.065(4) -0.022(4) 0.001(4) -0.024(5) C4A 0.072(6) 0.066(6) 0.072(5) -0.021(5) 0.006(5) -0.023(5) C5A 0.075(7) 0.078(6) 0.078(6) -0.015(5) 0.007(6) -0.019(6) C6A 0.077(7) 0.078(6) 0.073(6) -0.020(5) 0.009(5) -0.015(6) C7A 0.078(6) 0.070(6) 0.071(5) -0.024(5) 0.004(5) -0.017(5) C8A 0.074(5) 0.062(5) 0.067(4) -0.027(4) -0.001(4) -0.023(5) C17A 0.063(5) 0.069(5) 0.076(5) -0.022(4) 0.012(4) -0.019(4) C18A 0.070(5) 0.091(5) 0.087(5) -0.022(5) 0.007(4) -0.010(4) C19A 0.071(6) 0.089(5) 0.087(6) -0.027(5) 0.009(5) 0.000(5) C20A 0.073(6) 0.085(6) 0.087(6) -0.030(5) 0.009(6) 0.001(5) C21A 0.070(6) 0.074(6) 0.083(6) -0.032(5) 0.011(5) -0.008(5) C22A 0.066(5) 0.066(5) 0.077(5) -0.031(4) 0.013(4) -0.020(4) C23A 0.079(6) 0.113(7) 0.102(7) -0.018(6) 0.001(6) -0.009(6) C24A 0.095(12) 0.148(13) 0.127(12) -0.008(12) -0.008(11) -0.021(12) C25A 0.094(11) 0.137(13) 0.133(13) -0.005(12) -0.009(11) -0.011(12) C26A 0.067(6) 0.064(7) 0.081(6) -0.035(6) 0.011(5) -0.028(5) C27A 0.073(11) 0.070(13) 0.095(11) -0.028(10) 0.013(11) -0.023(11) C28A 0.078(11) 0.063(12) 0.087(10) -0.044(11) 0.002(10) -0.032(10) C52A 0.124(13) 0.052(12) 0.145(15) -0.005(11) -0.001(12) -0.051(11) C53A 0.135(13) 0.063(14) 0.124(13) 0.001(11) 0.028(11) -0.032(14) Si1B 0.089(6) 0.129(7) 0.155(7) -0.053(6) 0.037(5) -0.056(5) C57B 0.075(6) 0.141(7) 0.145(8) -0.066(7) 0.020(6) -0.056(6) C58B 0.088(11) 0.147(11) 0.163(12) -0.059(11) 0.028(11) -0.051(10) C59B 0.099(14) 0.107(14) 0.158(15) -0.044(14) 0.024(14) -0.042(13) C60B 0.111(15) 0.138(15) 0.176(16) -0.039(15) 0.034(14) -0.051(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 Yb1 N3 2.444(6) . ? Yb1 N6 2.382(6) . ? Yb1 C1 2.429(9) . ? Yb1 C29 2.440(8) . ? Yb1 C57 2.318(13) . ? Yb1 C57A 2.337(16) . ? Yb1 H24F 2.7296 . ? Yb1 C57B 2.368(16) . ? N1 C9 1.465(10) . ? N1 C1 1.370(10) . ? N1 C8 1.428(14) . ? N1 C9A 1.465(10) . ? N1 C8A 1.389(14) . ? N2 C10 1.460(17) . ? N2 C11 1.46(2) . ? N2 C15 1.42(2) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.512(18) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.57(2) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.59(3) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.45(3) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.53(2) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? N3 C17 1.439(12) . ? N3 C16 1.305(10) . ? N3 C17A 1.457(16) . ? C17 C18 1.398(14) . ? C17 C22 1.403(13) . ? C18 C19 1.416(16) . ? C18 C23 1.539(18) . ? C19 H19 0.9300 . ? C19 C20 1.379(18) . ? C20 H20 0.9300 . ? C20 C21 1.337(16) . ? C21 H21 0.9300 . ? C21 C22 1.404(14) . ? C22 C26 1.506(14) . ? C23 H23 0.9800 . ? C23 C24 1.69(2) . ? C23 C25 1.47(2) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26 0.9800 . ? C26 C27 1.525(14) . ? C26 C28 1.549(15) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? N4 C29 1.378(9) . ? N4 C36 1.405(9) . ? N4 C37 1.462(9) . ? N6 C44 1.318(9) . ? N6 C45 1.427(9) . ? C1 C2 1.424(11) . ? C2 C16 1.411(10) . ? C2 C3 1.448(14) . ? C2 C3A 1.446(15) . ? C16 H16 0.9300 . ? C29 C30 1.415(10) . ? C30 C31 1.440(10) . ? C30 C44 1.411(10) . ? C31 C32 1.387(11) . ? C31 C36 1.402(10) . ? C32 H32 0.9300 . ? C32 C33 1.369(12) . ? C33 H33 0.9300 . ? C33 C34 1.388(13) . ? C34 H34 0.9300 . ? C34 C35 1.372(12) . ? C35 H35 0.9300 . ? C35 C36 1.381(11) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 H37C 0.9700 . ? C37 H37D 0.9700 . ? C37 C38 1.546(15) . ? C37 C38A 1.557(15) . ? N5 C38 1.444(14) . ? N5 C39 1.498(17) . ? N5 C43 1.432(18) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C39 C40 1.507(18) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 C41 1.402(19) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 C42 1.478(19) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 C43 1.552(19) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 H44 0.9300 . ? C45 C46 1.399(10) . ? C45 C50 1.405(10) . ? C46 C47 1.413(11) . ? C46 C51 1.508(12) . ? C47 H47 0.9300 . ? C47 C48 1.359(13) . ? C48 H48 0.9300 . ? C48 C49 1.357(13) . ? C49 H49 0.9300 . ? C49 C50 1.379(11) . ? C50 C54 1.518(12) . ? C51 H51A 0.9800 . ? C51 H51 0.9800 . ? C51 C52 1.577(18) . ? C51 C53 1.564(19) . ? C51 C52A 1.580(19) . ? C51 C53A 1.554(19) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 H54 0.9800 . ? C54 C55 1.511(13) . ? C54 C56 1.529(13) . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? Si1 C57 1.833(15) . ? Si1 C58 1.884(14) . ? Si1 C59 1.868(15) . ? Si1 C60 1.849(15) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C58 H58A 0.9599 . ? C58 H58B 0.9601 . ? C58 H58C 0.9599 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C3 C4 1.405(15) . ? C3 C8 1.400(14) . ? C4 H4 0.9300 . ? C4 C5 1.390(17) . ? C5 H5 0.9300 . ? C5 C6 1.405(18) . ? C6 H6 0.9300 . ? C6 C7 1.366(16) . ? C7 H7 0.9300 . ? C7 C8 1.405(15) . ? Si1A C57A 1.863(16) . ? Si1A C58A 1.861(16) . ? Si1A C59A 1.868(16) . ? Si1A C60A 1.867(16) . ? C57A H57C 0.9700 . ? C57A H57D 0.9700 . ? C58A H58D 0.9600 . ? C58A H58E 0.9600 . ? C58A H58F 0.9600 . ? C59A H59D 0.9600 . ? C59A H59E 0.9600 . ? C59A H59F 0.9600 . ? C60A H60D 0.9600 . ? C60A H60E 0.9600 . ? C60A H60F 0.9600 . ? N2A C10A 1.460(13) . ? N2A C11A 1.455(19) . ? N2A C15A 1.412(18) . ? C9A H9AA 0.9700 . ? C9A H9AB 0.9700 . ? C9A C10A 1.505(15) . ? C10A H10C 0.9700 . ? C10A H10D 0.9700 . ? C11A H11C 0.9700 . ? C11A H11D 0.9700 . ? C11A C12A 1.56(2) . ? C12A H12C 0.9700 . ? C12A H12D 0.9700 . ? C12A C13A 1.58(2) . ? C13A H13C 0.9700 . ? C13A H13D 0.9700 . ? C13A C14A 1.45(2) . ? C14A H14C 0.9700 . ? C14A H14D 0.9700 . ? C14A C15A 1.531(18) . ? C15A H15C 0.9700 . ? C15A H15D 0.9700 . ? N5A C38A 1.441(15) . ? N5A C39A 1.461(15) . ? N5A C43A 1.416(15) . ? C38A H38C 0.9700 . ? C38A H38D 0.9700 . ? C39A H39C 0.9700 . ? C39A H39D 0.9700 . ? C39A C40A 1.501(17) . ? C40A H40C 0.9700 . ? C40A H40D 0.9700 . ? C40A C41A 1.406(18) . ? C41A H41C 0.9700 . ? C41A H41D 0.9700 . ? C41A C42A 1.487(18) . ? C42A H42C 0.9700 . ? C42A H42D 0.9700 . ? C42A C43A 1.546(18) . ? C43A H43C 0.9700 . ? C43A H43D 0.9700 . ? C3A C4A 1.400(15) . ? C3A C8A 1.392(15) . ? C4A H4A 0.9300 . ? C4A C5A 1.392(17) . ? C5A H5A 0.9300 . ? C5A C6A 1.400(18) . ? C6A H6A 0.9300 . ? C6A C7A 1.360(17) . ? C7A H7A 0.9300 . ? C7A C8A 1.391(15) . ? C17A C18A 1.410(17) . ? C17A C22A 1.414(17) . ? C18A C19A 1.44(2) . ? C18A C23A 1.52(2) . ? C19A H19A 0.9300 . ? C19A C20A 1.38(2) . ? C20A H20A 0.9300 . ? C20A C21A 1.33(2) . ? C21A H21A 0.9300 . ? C21A C22A 1.405(18) . ? C22A C26A 1.508(18) . ? C23A H23A 0.9800 . ? C23A C24A 1.70(3) . ? C23A C25A 1.47(3) . ? C24A H24D 0.9598 . ? C24A H24E 0.9601 . ? C24A H24F 0.9600 . ? C25A H25D 0.9600 . ? C25A H25E 0.9600 . ? C25A H25F 0.9600 . ? C26A H26A 0.9800 . ? C26A C27A 1.523(18) . ? C26A C28A 1.555(19) . ? C27A H27D 0.9600 . ? C27A H27E 0.9600 . ? C27A H27F 0.9600 . ? C28A H28D 0.9600 . ? C28A H28E 0.9600 . ? C28A H28F 0.9600 . ? C52A H52D 0.9600 . ? C52A H52E 0.9600 . ? C52A H52F 0.9600 . ? C53A H53D 0.9600 . ? C53A H53E 0.9600 . ? C53A H53F 0.9600 . ? Si1B C57B 1.865(15) . ? Si1B C58B 1.874(16) . ? Si1B C59B 1.892(16) . ? Si1B C60B 1.855(16) . ? C57B H57E 0.9700 . ? C57B H57F 0.9700 . ? C58B H58G 0.9602 . ? C58B H58H 0.9599 . ? C58B H58I 0.9600 . ? C59B H59G 0.9600 . ? C59B H59H 0.9600 . ? C59B H59I 0.9600 . ? C60B H60G 0.9600 . ? C60B H60H 0.9600 . ? C60B H60I 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 N3 Yb1 H24F 56.3 . . ? N6 Yb1 N3 116.9(2) . . ? N6 Yb1 C1 90.8(2) . . ? N6 Yb1 C29 74.0(2) . . ? N6 Yb1 H24F 168.5 . . ? C1 Yb1 N3 72.5(2) . . ? C1 Yb1 C29 148.5(3) . . ? C1 Yb1 H24F 95.2 . . ? C29 Yb1 N3 89.8(2) . . ? C29 Yb1 H24F 96.0 . . ? C57 Yb1 N3 137.7(5) . . ? C57 Yb1 N6 105.2(5) . . ? C57 Yb1 C1 104.0(6) . . ? C57 Yb1 C29 106.5(6) . . ? C57A Yb1 N3 131.6(11) . . ? C57A Yb1 N6 109.4(11) . . ? C57A Yb1 C1 94.3(6) . . ? C57A Yb1 C29 116.5(7) . . ? C57A Yb1 H24F 79.9 . . ? C57B Yb1 N3 151.0(10) . . ? C57B Yb1 N6 90.8(10) . . ? C57B Yb1 C1 118.0(8) . . ? C57B Yb1 C29 90.1(8) . . ? C1 N1 C9 123.1(7) . . ? C1 N1 C8 111.0(12) . . ? C1 N1 C9A 123.1(7) . . ? C1 N1 C8A 113.1(13) . . ? C8 N1 C9 125.6(13) . . ? C8A N1 C9A 123.8(13) . . ? C11 N2 C10 111(2) . . ? C15 N2 C10 114(3) . . ? C15 N2 C11 109(2) . . ? N1 C9 H9A 109.4 . . ? N1 C9 H9B 109.4 . . ? N1 C9 C10 111.3(12) . . ? H9A C9 H9B 108.0 . . ? C10 C9 H9A 109.4 . . ? C10 C9 H9B 109.4 . . ? N2 C10 C9 114.9(19) . . ? N2 C10 H10A 108.5 . . ? N2 C10 H10B 108.5 . . ? C9 C10 H10A 108.5 . . ? C9 C10 H10B 108.5 . . ? H10A C10 H10B 107.5 . . ? N2 C11 H11A 109.6 . . ? N2 C11 H11B 109.6 . . ? N2 C11 C12 110(2) . . ? H11A C11 H11B 108.2 . . ? C12 C11 H11A 109.6 . . ? C12 C11 H11B 109.6 . . ? C11 C12 H12A 111.4 . . ? C11 C12 H12B 111.4 . . ? C11 C12 C13 102(2) . . ? H12A C12 H12B 109.2 . . ? C13 C12 H12A 111.4 . . ? C13 C12 H12B 111.4 . . ? C12 C13 H13A 109.8 . . ? C12 C13 H13B 109.8 . . ? H13A C13 H13B 108.2 . . ? C14 C13 C12 110(2) . . ? C14 C13 H13A 109.8 . . ? C14 C13 H13B 109.8 . . ? C13 C14 H14A 109.6 . . ? C13 C14 H14B 109.6 . . ? C13 C14 C15 110(2) . . ? H14A C14 H14B 108.1 . . ? C15 C14 H14A 109.6 . . ? C15 C14 H14B 109.6 . . ? N2 C15 C14 116(2) . . ? N2 C15 H15A 108.3 . . ? N2 C15 H15B 108.3 . . ? C14 C15 H15A 108.3 . . ? C14 C15 H15B 108.3 . . ? H15A C15 H15B 107.4 . . ? C17 N3 Yb1 130.1(6) . . ? C16 N3 Yb1 112.0(5) . . ? C16 N3 C17 117.9(7) . . ? C16 N3 C17A 119.1(13) . . ? C17A N3 Yb1 128.6(12) . . ? C18 C17 N3 117.7(11) . . ? C18 C17 C22 121.6(10) . . ? C22 C17 N3 120.7(10) . . ? C17 C18 C19 118.4(12) . . ? C17 C18 C23 120.7(12) . . ? C19 C18 C23 121.0(12) . . ? C18 C19 H19 120.2 . . ? C20 C19 C18 119.5(12) . . ? C20 C19 H19 120.2 . . ? C19 C20 H20 119.4 . . ? C21 C20 C19 121.2(13) . . ? C21 C20 H20 119.4 . . ? C20 C21 H21 118.8 . . ? C20 C21 C22 122.4(13) . . ? C22 C21 H21 118.8 . . ? C17 C22 C21 116.9(11) . . ? C17 C22 C26 120.7(10) . . ? C21 C22 C26 122.2(11) . . ? C18 C23 H23 111.2 . . ? C18 C23 C24 105.2(13) . . ? C24 C23 H23 111.2 . . ? C25 C23 C18 107.9(15) . . ? C25 C23 H23 111.2 . . ? C25 C23 C24 109.8(14) . . ? 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 . . ? 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 . . ? C22 C26 H26 107.3 . . ? C22 C26 C27 110.2(11) . . ? C22 C26 C28 113.2(10) . . ? C27 C26 H26 107.3 . . ? C27 C26 C28 111.2(12) . . ? C28 C26 H26 107.3 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C29 N4 C36 111.7(6) . . ? C29 N4 C37 124.1(6) . . ? C36 N4 C37 124.2(6) . . ? C44 N6 Yb1 111.8(4) . . ? C44 N6 C45 118.5(6) . . ? C45 N6 Yb1 129.7(4) . . ? N1 C1 Yb1 144.7(6) . . ? N1 C1 C2 105.0(7) . . ? C2 C1 Yb1 110.2(5) . . ? C1 C2 C3 110.8(12) . . ? C1 C2 C3A 107.9(13) . . ? C16 C2 C1 120.9(7) . . ? C16 C2 C3 128.2(12) . . ? C16 C2 C3A 131.0(13) . . ? Yb1 C16 H16 163.3 . . ? N3 C16 Yb1 45.6(4) . . ? N3 C16 C2 124.3(7) . . ? N3 C16 H16 117.9 . . ? C2 C16 Yb1 78.8(4) . . ? C2 C16 H16 117.9 . . ? N4 C29 Yb1 147.0(5) . . ? N4 C29 C30 105.1(6) . . ? C30 C29 Yb1 107.9(5) . . ? C29 C30 Yb1 47.0(4) . . ? C29 C30 C31 110.0(6) . . ? C31 C30 Yb1 156.9(5) . . ? C44 C30 Yb1 75.0(4) . . ? C44 C30 C29 121.9(7) . . ? C44 C30 C31 128.1(6) . . ? C32 C31 C30 135.4(7) . . ? C32 C31 C36 118.9(7) . . ? C36 C31 C30 105.6(6) . . ? C31 C32 H32 120.4 . . ? C33 C32 C31 119.3(8) . . ? C33 C32 H32 120.4 . . ? C32 C33 H33 119.6 . . ? C32 C33 C34 120.8(8) . . ? C34 C33 H33 119.6 . . ? C33 C34 H34 119.2 . . ? C35 C34 C33 121.5(8) . . ? C35 C34 H34 119.2 . . ? C34 C35 H35 121.3 . . ? C34 C35 C36 117.4(8) . . ? C36 C35 H35 121.3 . . ? C31 C36 N4 107.6(6) . . ? C35 C36 N4 130.3(7) . . ? C35 C36 C31 122.0(7) . . ? N4 C37 H37A 110.2 . . ? N4 C37 H37B 110.2 . . ? N4 C37 H37C 108.9 . . ? N4 C37 H37D 108.9 . . ? N4 C37 C38 107.7(9) . . ? N4 C37 C38A 113.3(9) . . ? H37A C37 H37B 108.5 . . ? H37C C37 H37D 107.7 . . ? C38 C37 H37A 110.2 . . ? C38 C37 H37B 110.2 . . ? C38A C37 H37C 108.9 . . ? C38A C37 H37D 108.9 . . ? C38 N5 C39 107.8(14) . . ? C43 N5 C38 112.9(18) . . ? C43 N5 C39 101.9(17) . . ? C37 C38 H38A 108.7 . . ? C37 C38 H38B 108.7 . . ? N5 C38 C37 114.3(14) . . ? N5 C38 H38A 108.7 . . ? N5 C38 H38B 108.7 . . ? H38A C38 H38B 107.6 . . ? N5 C39 H39A 110.1 . . ? N5 C39 H39B 110.1 . . ? N5 C39 C40 108.2(14) . . ? H39A C39 H39B 108.4 . . ? C40 C39 H39A 110.1 . . ? C40 C39 H39B 110.1 . . ? C39 C40 H40A 108.9 . . ? C39 C40 H40B 108.9 . . ? H40A C40 H40B 107.7 . . ? C41 C40 C39 113.3(17) . . ? C41 C40 H40A 108.9 . . ? C41 C40 H40B 108.9 . . ? C40 C41 H41A 109.0 . . ? C40 C41 H41B 109.0 . . ? C40 C41 C42 113.1(15) . . ? H41A C41 H41B 107.8 . . ? C42 C41 H41A 109.0 . . ? C42 C41 H41B 109.0 . . ? C41 C42 H42A 109.0 . . ? C41 C42 H42B 109.0 . . ? C41 C42 C43 113.0(16) . . ? H42A C42 H42B 107.8 . . ? C43 C42 H42A 109.0 . . ? C43 C42 H42B 109.0 . . ? N5 C43 C42 109.6(15) . . ? N5 C43 H43A 109.7 . . ? N5 C43 H43B 109.7 . . ? C42 C43 H43A 109.7 . . ? C42 C43 H43B 109.7 . . ? H43A C43 H43B 108.2 . . ? Yb1 C44 H44 162.9 . . ? N6 C44 Yb1 45.1(3) . . ? N6 C44 C30 124.2(7) . . ? N6 C44 H44 117.9 . . ? C30 C44 Yb1 79.1(4) . . ? C30 C44 H44 117.9 . . ? C46 C45 N6 119.7(7) . . ? C46 C45 C50 121.4(7) . . ? C50 C45 N6 118.8(6) . . ? C45 C46 C47 117.5(8) . . ? C45 C46 C51 122.0(7) . . ? C47 C46 C51 120.5(8) . . ? C46 C47 H47 119.6 . . ? C48 C47 C46 120.9(8) . . ? C48 C47 H47 119.6 . . ? C47 C48 H48 119.8 . . ? C49 C48 C47 120.4(8) . . ? C49 C48 H48 119.8 . . ? C48 C49 H49 118.8 . . ? C48 C49 C50 122.4(9) . . ? C50 C49 H49 118.8 . . ? C45 C50 C54 121.7(7) . . ? C49 C50 C45 117.4(8) . . ? C49 C50 C54 120.7(8) . . ? C46 C51 H51A 108.0 . . ? C46 C51 H51 108.1 . . ? C46 C51 C52 116.5(16) . . ? C46 C51 C53 108.4(19) . . ? C46 C51 C52A 108.4(15) . . ? C46 C51 C53A 114(2) . . ? C52 C51 H51 108.1 . . ? C53 C51 H51 108.1 . . ? C53 C51 C52 107.4(14) . . ? C52A C51 H51A 108.0 . . ? C53A C51 H51A 108.0 . . ? C53A C51 C52A 110.0(15) . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C51 C53 H53A 109.5 . . ? C51 C53 H53B 109.5 . . ? C51 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C50 C54 H54 107.4 . . ? C50 C54 C56 109.1(8) . . ? C55 C54 C50 114.2(8) . . ? C55 C54 H54 107.4 . . ? C55 C54 C56 111.2(8) . . ? C56 C54 H54 107.4 . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C57 Si1 C58 109.0(7) . . ? C57 Si1 C59 112.3(8) . . ? C57 Si1 C60 112.0(8) . . ? C59 Si1 C58 104.5(8) . . ? C60 Si1 C58 109.5(8) . . ? C60 Si1 C59 109.1(8) . . ? Yb1 C57 H57A 106.6 . . ? Yb1 C57 H57B 106.6 . . ? Si1 C57 Yb1 122.9(9) . . ? Si1 C57 H57A 106.6 . . ? Si1 C57 H57B 106.6 . . ? H57A C57 H57B 106.6 . . ? Si1 C58 H58A 109.3 . . ? Si1 C58 H58B 109.6 . . ? Si1 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? Si1 C59 H59A 109.5 . . ? Si1 C59 H59B 109.5 . . ? Si1 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si1 C60 H60A 109.5 . . ? Si1 C60 H60B 109.5 . . ? Si1 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C4 C3 C2 134.7(18) . . ? C8 C3 C2 104.6(17) . . ? C8 C3 C4 120.8(12) . . ? C3 C4 H4 120.4 . . ? C5 C4 C3 119.2(14) . . ? C5 C4 H4 120.4 . . ? C4 C5 H5 120.2 . . ? C4 C5 C6 119.5(15) . . ? C6 C5 H5 120.2 . . ? C5 C6 H6 119.3 . . ? C7 C6 C5 121.4(15) . . ? C7 C6 H6 119.3 . . ? C6 C7 H7 120.0 . . ? C6 C7 C8 119.9(14) . . ? C8 C7 H7 120.0 . . ? C3 C8 N1 108.5(17) . . ? C3 C8 C7 119.1(12) . . ? C7 C8 N1 132.4(18) . . ? C57A Si1A C59A 117.6(16) . . ? C57A Si1A C60A 114.1(13) . . ? C58A Si1A C57A 108.9(15) . . ? C58A Si1A C59A 102.5(16) . . ? C58A Si1A C60A 108.0(15) . . ? C60A Si1A C59A 104.9(16) . . ? Yb1 C57A H57C 104.6 . . ? Yb1 C57A H57D 104.6 . . ? Si1A C57A Yb1 130.5(13) . . ? Si1A C57A H57C 104.6 . . ? Si1A C57A H57D 104.6 . . ? H57C C57A H57D 105.7 . . ? Si1A C58A H58D 109.5 . . ? Si1A C58A H58E 109.5 . . ? Si1A C58A H58F 109.5 . . ? H58D C58A H58E 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? Si1A C59A H59D 109.5 . . ? Si1A C59A H59E 109.5 . . ? Si1A C59A H59F 109.5 . . ? H59D C59A H59E 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? Si1A C60A H60D 109.5 . . ? Si1A C60A H60E 109.5 . . ? Si1A C60A H60F 109.5 . . ? H60D C60A H60E 109.5 . . ? H60D C60A H60F 109.5 . . ? H60E C60A H60F 109.5 . . ? C11A N2A C10A 110.2(14) . . ? C15A N2A C10A 111.8(13) . . ? C15A N2A C11A 112.2(14) . . ? N1 C9A H9AA 109.6 . . ? N1 C9A H9AB 109.6 . . ? N1 C9A C10A 110.2(9) . . ? H9AA C9A H9AB 108.1 . . ? C10A C9A H9AA 109.6 . . ? C10A C9A H9AB 109.6 . . ? N2A C10A C9A 111.7(12) . . ? N2A C10A H10C 109.3 . . ? N2A C10A H10D 109.3 . . ? C9A C10A H10C 109.3 . . ? C9A C10A H10D 109.3 . . ? H10C C10A H10D 107.9 . . ? N2A C11A H11C 109.6 . . ? N2A C11A H11D 109.6 . . ? N2A C11A C12A 110.3(14) . . ? H11C C11A H11D 108.1 . . ? C12A C11A H11C 109.6 . . ? C12A C11A H11D 109.6 . . ? C11A C12A H12C 110.7 . . ? C11A C12A H12D 110.7 . . ? C11A C12A C13A 105.4(15) . . ? H12C C12A H12D 108.8 . . ? C13A C12A H12C 110.7 . . ? C13A C12A H12D 110.7 . . ? C12A C13A H13C 108.9 . . ? C12A C13A H13D 108.9 . . ? H13C C13A H13D 107.7 . . ? C14A C13A C12A 113.3(15) . . ? C14A C13A H13C 108.9 . . ? C14A C13A H13D 108.9 . . ? C13A C14A H14C 109.0 . . ? C13A C14A H14D 109.0 . . ? C13A C14A C15A 113.0(15) . . ? H14C C14A H14D 107.8 . . ? C15A C14A H14C 109.0 . . ? C15A C14A H14D 109.0 . . ? N2A C15A C14A 112.0(14) . . ? N2A C15A H15C 109.2 . . ? N2A C15A H15D 109.2 . . ? C14A C15A H15C 109.2 . . ? C14A C15A H15D 109.2 . . ? H15C C15A H15D 107.9 . . ? C38A N5A C39A 114.4(14) . . ? C43A N5A C38A 114.5(15) . . ? C43A N5A C39A 112.8(13) . . ? C37 C38A H38C 109.3 . . ? C37 C38A H38D 109.3 . . ? N5A C38A C37 111.7(14) . . ? N5A C38A H38C 109.3 . . ? N5A C38A H38D 109.3 . . ? H38C C38A H38D 107.9 . . ? N5A C39A H39C 108.8 . . ? N5A C39A H39D 108.8 . . ? N5A C39A C40A 113.9(14) . . ? H39C C39A H39D 107.7 . . ? C40A C39A H39C 108.8 . . ? C40A C39A H39D 108.8 . . ? C39A C40A H40C 108.6 . . ? C39A C40A H40D 108.6 . . ? H40C C40A H40D 107.6 . . ? C41A C40A C39A 114.5(16) . . ? C41A C40A H40C 108.6 . . ? C41A C40A H40D 108.6 . . ? C40A C41A H41C 110.2 . . ? C40A C41A H41D 110.2 . . ? C40A C41A C42A 107.4(14) . . ? H41C C41A H41D 108.5 . . ? C42A C41A H41C 110.2 . . ? C42A C41A H41D 110.2 . . ? C41A C42A H42C 109.3 . . ? C41A C42A H42D 109.3 . . ? C41A C42A C43A 111.8(15) . . ? H42C C42A H42D 107.9 . . ? C43A C42A H42C 109.3 . . ? C43A C42A H42D 109.3 . . ? N5A C43A C42A 112.4(14) . . ? N5A C43A H43C 109.1 . . ? N5A C43A H43D 109.1 . . ? C42A C43A H43C 109.1 . . ? C42A C43A H43D 109.1 . . ? H43C C43A H43D 107.9 . . ? C4A C3A C2 134.0(18) . . ? C8A C3A C2 107.4(18) . . ? C8A C3A C4A 118.6(12) . . ? C3A C4A H4A 121.7 . . ? C5A C4A C3A 116.7(14) . . ? C5A C4A H4A 121.7 . . ? C4A C5A H5A 118.6 . . ? C4A C5A C6A 122.9(15) . . ? C6A C5A H5A 118.6 . . ? C5A C6A H6A 119.6 . . ? C7A C6A C5A 120.8(15) . . ? C7A C6A H6A 119.6 . . ? C6A C7A H7A 121.9 . . ? C6A C7A C8A 116.2(14) . . ? C8A C7A H7A 121.9 . . ? N1 C8A C3A 106.4(18) . . ? N1 C8A C7A 129.0(19) . . ? C7A C8A C3A 124.6(13) . . ? C18A C17A N3 121.0(17) . . ? C18A C17A C22A 121.4(15) . . ? C22A C17A N3 117.5(15) . . ? C17A C18A C19A 115.7(17) . . ? C17A C18A C23A 124.2(18) . . ? C19A C18A C23A 120.1(18) . . ? C18A C19A H19A 118.9 . . ? C20A C19A C18A 122(2) . . ? C20A C19A H19A 118.9 . . ? C19A C20A H20A 119.8 . . ? C21A C20A C19A 120(2) . . ? C21A C20A H20A 119.8 . . ? C20A C21A H21A 119.1 . . ? C20A C21A C22A 122(2) . . ? C22A C21A H21A 119.1 . . ? C17A C22A C26A 122.7(17) . . ? C21A C22A C17A 118.6(17) . . ? C21A C22A C26A 118.7(18) . . ? C18A C23A H23A 108.0 . . ? C18A C23A C24A 113.8(19) . . ? C24A C23A H23A 108.0 . . ? C25A C23A C18A 113(2) . . ? C25A C23A H23A 108.0 . . ? C25A C23A C24A 106(2) . . ? C23A C24A H24D 109.7 . . ? C23A C24A H24E 109.8 . . ? C23A C24A H24F 109.0 . . ? H24D C24A H24E 109.5 . . ? H24D C24A H24F 109.5 . . ? H24E C24A H24F 109.5 . . ? C23A C25A H25D 109.5 . . ? C23A C25A H25E 109.5 . . ? C23A C25A H25F 109.5 . . ? H25D C25A H25E 109.5 . . ? H25D C25A H25F 109.5 . . ? H25E C25A H25F 109.5 . . ? C22A C26A H26A 107.0 . . ? C22A C26A C27A 111.6(18) . . ? C22A C26A C28A 114.6(19) . . ? C27A C26A H26A 107.0 . . ? C27A C26A C28A 109(2) . . ? C28A C26A H26A 107.0 . . ? C26A C27A H27D 109.5 . . ? C26A C27A H27E 109.5 . . ? C26A C27A H27F 109.5 . . ? H27D C27A H27E 109.5 . . ? H27D C27A H27F 109.5 . . ? H27E C27A H27F 109.5 . . ? C26A C28A H28D 109.5 . . ? C26A C28A H28E 109.5 . . ? C26A C28A H28F 109.5 . . ? H28D C28A H28E 109.5 . . ? H28D C28A H28F 109.5 . . ? H28E C28A H28F 109.5 . . ? C51 C52A H52D 109.5 . . ? C51 C52A H52E 109.5 . . ? C51 C52A H52F 109.5 . . ? H52D C52A H52E 109.5 . . ? H52D C52A H52F 109.5 . . ? H52E C52A H52F 109.5 . . ? C51 C53A H53D 109.5 . . ? C51 C53A H53E 109.5 . . ? C51 C53A H53F 109.5 . . ? H53D C53A H53E 109.5 . . ? H53D C53A H53F 109.5 . . ? H53E C53A H53F 109.5 . . ? C57B Si1B C58B 110.0(16) . . ? C57B Si1B C59B 114.6(14) . . ? C58B Si1B C59B 99.1(15) . . ? C60B Si1B C57B 118.2(15) . . ? C60B Si1B C58B 108.4(15) . . ? C60B Si1B C59B 104.6(15) . . ? Yb1 C57B H57E 99.1 . . ? Yb1 C57B H57F 99.1 . . ? Si1B C57B Yb1 150.1(18) . . ? Si1B C57B H57E 99.1 . . ? Si1B C57B H57F 99.1 . . ? H57E C57B H57F 104.0 . . ? Si1B C58B H58G 109.7 . . ? Si1B C58B H58H 108.9 . . ? Si1B C58B H58I 109.8 . . ? H58G C58B H58H 109.5 . . ? H58G C58B H58I 109.5 . . ? H58H C58B H58I 109.5 . . ? Si1B C59B H59G 109.5 . . ? Si1B C59B H59H 109.5 . . ? Si1B C59B H59I 109.5 . . ? H59G C59B H59H 109.5 . . ? H59G C59B H59I 109.5 . . ? H59H C59B H59I 109.5 . . ? Si1B C60B H60G 109.5 . . ? Si1B C60B H60H 109.5 . . ? Si1B C60B H60I 109.5 . . ? H60G C60B H60H 109.5 . . ? H60G C60B H60I 109.5 . . ? H60H C60B H60I 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 Yb1 N3 C17 C18 -93.5(9) . . . . ? Yb1 N3 C17 C22 84.7(11) . . . . ? Yb1 N3 C16 C2 2.6(10) . . . . ? Yb1 N3 C17A C18A -96(2) . . . . ? Yb1 N3 C17A C22A 82(2) . . . . ? Yb1 N6 C44 C30 -2.8(9) . . . . ? Yb1 N6 C45 C46 -94.3(7) . . . . ? Yb1 N6 C45 C50 83.3(8) . . . . ? Yb1 C1 C2 C16 -0.8(9) . . . . ? Yb1 C1 C2 C3 -177.2(7) . . . . ? Yb1 C1 C2 C3A 174.2(7) . . . . ? Yb1 C29 C30 C31 -176.8(5) . . . . ? Yb1 C29 C30 C44 3.7(9) . . . . ? Yb1 C30 C31 C32 174.5(10) . . . . ? Yb1 C30 C31 C36 -7.5(17) . . . . ? Yb1 C30 C44 N6 2.0(7) . . . . ? N1 C9 C10 N2 -171(2) . . . . ? N1 C1 C2 C16 -179.5(7) . . . . ? N1 C1 C2 C3 4.0(10) . . . . ? N1 C1 C2 C3A -4.6(10) . . . . ? N1 C9A C10A N2A -160.7(13) . . . . ? N2 C11 C12 C13 -67(3) . . . . ? C9 N1 C1 Yb1 4.2(14) . . . . ? C9 N1 C1 C2 -177.7(7) . . . . ? C9 N1 C8 C3 176.1(8) . . . . ? C9 N1 C8 C7 -3.4(18) . . . . ? C10 N2 C11 C12 -170(3) . . . . ? C10 N2 C15 C14 -178(3) . . . . ? C11 N2 C10 C9 124(4) . . . . ? C11 N2 C15 C14 -54(4) . . . . ? C11 C12 C13 C14 64(4) . . . . ? C12 C13 C14 C15 -57(4) . . . . ? C13 C14 C15 N2 52(4) . . . . ? C15 N2 C10 C9 -112(4) . . . . ? C15 N2 C11 C12 63(4) . . . . ? N3 C17 C18 C19 179.5(11) . . . . ? N3 C17 C18 C23 0.2(13) . . . . ? N3 C17 C22 C21 -179.4(11) . . . . ? N3 C17 C22 C26 4.2(16) . . . . ? N3 C17A C18A C19A 178.8(16) . . . . ? N3 C17A C18A C23A -2(3) . . . . ? N3 C17A C22A C21A -178.8(19) . . . . ? N3 C17A C22A C26A 2(3) . . . . ? C17 N3 C16 Yb1 179.1(10) . . . . ? C17 N3 C16 C2 -178.2(9) . . . . ? C17 C18 C19 C20 -0.2(17) . . . . ? C17 C18 C23 C24 136.2(13) . . . . ? C17 C18 C23 C25 -106.7(14) . . . . ? C17 C22 C26 C27 90.2(18) . . . . ? C17 C22 C26 C28 -144.6(14) . . . . ? C18 C17 C22 C21 -1.3(15) . . . . ? C18 C17 C22 C26 -177.7(9) . . . . ? C18 C19 C20 C21 -1(2) . . . . ? C19 C18 C23 C24 -43.1(18) . . . . ? C19 C18 C23 C25 74.1(17) . . . . ? C19 C20 C21 C22 1(2) . . . . ? C20 C21 C22 C17 0.1(19) . . . . ? C20 C21 C22 C26 176.4(12) . . . . ? C21 C22 C26 C27 -86.0(18) . . . . ? C21 C22 C26 C28 39.2(17) . . . . ? C22 C17 C18 C19 1.4(12) . . . . ? C22 C17 C18 C23 -177.9(13) . . . . ? C23 C18 C19 C20 179.1(13) . . . . ? N4 C29 C30 Yb1 178.4(7) . . . . ? N4 C29 C30 C31 1.6(8) . . . . ? N4 C29 C30 C44 -177.9(7) . . . . ? N4 C37 C38 N5 -170(2) . . . . ? N4 C37 C38A N5A -154.2(15) . . . . ? N6 C45 C46 C47 177.6(7) . . . . ? N6 C45 C46 C51 -4.4(11) . . . . ? N6 C45 C50 C49 -178.0(7) . . . . ? N6 C45 C50 C54 6.2(10) . . . . ? C1 N1 C9 C10 86(2) . . . . ? C1 N1 C8 C3 2.5(11) . . . . ? C1 N1 C8 C7 -177.0(13) . . . . ? C1 N1 C9A C10A 93.5(13) . . . . ? C1 N1 C8A C3A -2.1(11) . . . . ? C1 N1 C8A C7A 176.3(13) . . . . ? C1 C2 C16 Yb1 0.6(7) . . . . ? C1 C2 C16 N3 -1.4(12) . . . . ? C1 C2 C3 C4 176.5(14) . . . . ? C1 C2 C3 C8 -2.5(10) . . . . ? C1 C2 C3A C4A -174.1(14) . . . . ? C1 C2 C3A C8A 3.5(11) . . . . ? C2 C3 C4 C5 179.6(12) . . . . ? C2 C3 C8 N1 0.1(10) . . . . ? C2 C3 C8 C7 179.7(12) . . . . ? C2 C3A C4A C5A -179.1(12) . . . . ? C2 C3A C8A N1 -0.9(11) . . . . ? C2 C3A C8A C7A -179.5(13) . . . . ? C16 N3 C17 C18 87.6(9) . . . . ? C16 N3 C17 C22 -94.3(11) . . . . ? C16 N3 C17A C18A 90(2) . . . . ? C16 N3 C17A C22A -92.3(19) . . . . ? C16 C2 C3 C4 0.3(19) . . . . ? C16 C2 C3 C8 -178.6(9) . . . . ? C16 C2 C3A C4A 0(2) . . . . ? C16 C2 C3A C8A 177.7(9) . . . . ? C29 N4 C36 C31 0.2(9) . . . . ? C29 N4 C36 C35 179.7(8) . . . . ? C29 N4 C37 C38 98.7(16) . . . . ? C29 N4 C37 C38A 108.2(14) . . . . ? C29 C30 C31 C32 -179.5(10) . . . . ? C29 C30 C31 C36 -1.5(9) . . . . ? C29 C30 C44 Yb1 -2.8(7) . . . . ? C29 C30 C44 N6 -0.8(12) . . . . ? C30 C31 C32 C33 178.1(10) . . . . ? C30 C31 C36 N4 0.8(8) . . . . ? C30 C31 C36 C35 -178.8(8) . . . . ? C31 C30 C44 Yb1 177.8(8) . . . . ? C31 C30 C44 N6 179.8(8) . . . . ? C31 C32 C33 C34 -0.6(16) . . . . ? C32 C31 C36 N4 179.2(8) . . . . ? C32 C31 C36 C35 -0.4(13) . . . . ? C32 C33 C34 C35 1.0(17) . . . . ? C33 C34 C35 C36 -1.0(15) . . . . ? C34 C35 C36 N4 -178.7(9) . . . . ? C34 C35 C36 C31 0.7(13) . . . . ? C36 N4 C29 Yb1 176.1(7) . . . . ? C36 N4 C29 C30 -1.1(8) . . . . ? C36 N4 C37 C38 -78.7(16) . . . . ? C36 N4 C37 C38A -69.2(15) . . . . ? C36 C31 C32 C33 0.3(14) . . . . ? C37 N4 C29 Yb1 -1.6(13) . . . . ? C37 N4 C29 C30 -178.8(7) . . . . ? C37 N4 C36 C31 177.9(7) . . . . ? C37 N4 C36 C35 -2.6(13) . . . . ? N5 C39 C40 C41 -62(3) . . . . ? C38 N5 C39 C40 -170(2) . . . . ? C38 N5 C43 C42 177.3(19) . . . . ? C39 N5 C38 C37 -175(2) . . . . ? C39 N5 C43 C42 -67(2) . . . . ? C39 C40 C41 C42 45(3) . . . . ? C40 C41 C42 C43 -41(3) . . . . ? C41 C42 C43 N5 54(3) . . . . ? C43 N5 C38 C37 -63(3) . . . . ? C43 N5 C39 C40 71(2) . . . . ? C44 N6 C45 C46 84.1(9) . . . . ? C44 N6 C45 C50 -98.3(8) . . . . ? C44 C30 C31 C32 -0.1(16) . . . . ? C44 C30 C31 C36 177.9(8) . . . . ? C45 N6 C44 Yb1 -178.7(8) . . . . ? C45 N6 C44 C30 178.5(7) . . . . ? C45 C46 C47 C48 0.5(12) . . . . ? C45 C46 C51 C52 150(2) . . . . ? C45 C46 C51 C53 -89.1(18) . . . . ? C45 C46 C51 C52A 126.4(19) . . . . ? C45 C46 C51 C53A -111(2) . . . . ? C45 C50 C54 C55 -148.2(8) . . . . ? C45 C50 C54 C56 86.7(9) . . . . ? C46 C45 C50 C49 -0.5(11) . . . . ? C46 C45 C50 C54 -176.3(7) . . . . ? C46 C47 C48 C49 -0.7(14) . . . . ? C47 C46 C51 C52 -32(2) . . . . ? C47 C46 C51 C53 88.9(19) . . . . ? C47 C46 C51 C52A -56(2) . . . . ? C47 C46 C51 C53A 67(2) . . . . ? C47 C48 C49 C50 0.3(15) . . . . ? C48 C49 C50 C45 0.3(13) . . . . ? C48 C49 C50 C54 176.2(9) . . . . ? C49 C50 C54 C55 36.1(12) . . . . ? C49 C50 C54 C56 -89.0(10) . . . . ? C50 C45 C46 C47 0.1(11) . . . . ? C50 C45 C46 C51 178.1(8) . . . . ? C51 C46 C47 C48 -177.6(9) . . . . ? C58 Si1 C57 Yb1 46.1(17) . . . . ? C59 Si1 C57 Yb1 -69.2(16) . . . . ? C60 Si1 C57 Yb1 167.5(14) . . . . ? C3 C2 C16 Yb1 176.3(10) . . . . ? C3 C2 C16 N3 174.4(10) . . . . ? C3 C4 C5 C6 1(2) . . . . ? C4 C3 C8 N1 -179.1(12) . . . . ? C4 C3 C8 C7 0.5(15) . . . . ? C4 C5 C6 C7 1(2) . . . . ? C5 C6 C7 C8 -2(2) . . . . ? C6 C7 C8 N1 -179.4(15) . . . . ? C6 C7 C8 C3 1(2) . . . . ? C8 N1 C9 C10 -87(2) . . . . ? C8 N1 C1 Yb1 178.0(9) . . . . ? C8 N1 C1 C2 -3.9(10) . . . . ? C8 C3 C4 C5 -1.6(19) . . . . ? C58A Si1A C57A Yb1 62(3) . . . . ? C59A Si1A C57A Yb1 -53(3) . . . . ? C60A Si1A C57A Yb1 -177(3) . . . . ? N2A C11A C12A C13A -58(2) . . . . ? C9A N1 C1 Yb1 4.2(14) . . . . ? C9A N1 C1 C2 -177.7(7) . . . . ? C9A N1 C8A C3A 179.9(8) . . . . ? C9A N1 C8A C7A -1.7(18) . . . . ? C10A N2A C11A C12A -170.6(16) . . . . ? C10A N2A C15A C14A 177.8(15) . . . . ? C11A N2A C10A C9A 158.5(18) . . . . ? C11A N2A C15A C14A -58(2) . . . . ? C11A C12A C13A C14A 53(2) . . . . ? C12A C13A C14A C15A -50(3) . . . . ? C13A C14A C15A N2A 51(2) . . . . ? C15A N2A C10A C9A -76(2) . . . . ? C15A N2A C11A C12A 64(2) . . . . ? N5A C39A C40A C41A -52(3) . . . . ? C38A N5A C39A C40A 179(2) . . . . ? C38A N5A C43A C42A 179.3(18) . . . . ? C39A N5A C38A C37 161(2) . . . . ? C39A N5A C43A C42A -48(3) . . . . ? C39A C40A C41A C42A 57(2) . . . . ? C40A C41A C42A C43A -57(2) . . . . ? C41A C42A C43A N5A 55(2) . . . . ? C43A N5A C38A C37 -66(3) . . . . ? C43A N5A C39A C40A 46(3) . . . . ? C3A C2 C16 Yb1 -173.1(11) . . . . ? C3A C2 C16 N3 -175.0(10) . . . . ? C3A C4A C5A C6A -4(2) . . . . ? C4A C3A C8A N1 177.1(12) . . . . ? C4A C3A C8A C7A -1.4(16) . . . . ? C4A C5A C6A C7A 2(2) . . . . ? C5A C6A C7A C8A 1(2) . . . . ? C6A C7A C8A N1 -178.9(15) . . . . ? C6A C7A C8A C3A -1(2) . . . . ? C8A N1 C1 Yb1 -173.8(10) . . . . ? C8A N1 C1 C2 4.2(11) . . . . ? C8A N1 C9A C10A -88.6(15) . . . . ? C8A C3A C4A C5A 3.5(18) . . . . ? C17A N3 C16 Yb1 174.8(13) . . . . ? C17A N3 C16 C2 177.5(12) . . . . ? C17A C18A C19A C20A -1.0(17) . . . . ? C17A C18A C23A C24A 55(3) . . . . ? C17A C18A C23A C25A 176(3) . . . . ? C17A C22A C26A C27A 97(3) . . . . ? C17A C22A C26A C28A -138(3) . . . . ? C18A C17A C22A C21A -2(3) . . . . ? C18A C17A C22A C26A 179.4(15) . . . . ? C18A C19A C20A C21A 0(3) . . . . ? C19A C18A C23A C24A -126(2) . . . . ? C19A C18A C23A C25A -5(3) . . . . ? C19A C20A C21A C22A 0(3) . . . . ? C20A C21A C22A C17A 1(3) . . . . ? C20A C21A C22A C26A 180(2) . . . . ? C21A C22A C26A C27A -82(3) . . . . ? C21A C22A C26A C28A 43(3) . . . . ? C22A C17A C18A C19A 2(2) . . . . ? C22A C17A C18A C23A -179.2(16) . . . . ? C23A C18A C19A C20A 179.9(17) . . . . ? C58B Si1B C57B Yb1 88(4) . . . . ? C59B Si1B C57B Yb1 -22(5) . . . . ? C60B Si1B C57B Yb1 -146(4) . . . . ? _shelx_res_file ; TITL 210724c_a.res in P-1 2b.res created by SHELXL-2018/3 at 19:55:32 on 16-Apr-2024 REM Old TITL 210724c in P1 REM SHELXT solution in P-1: R1 0.171, Rweak 0.062, Alpha 0.117 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C56 N7 O2 Yb CELL 0.71073 13.3719 13.6237 18.8225 72.565 84.873 70.974 ZERR 2 0.0054 0.0055 0.0075 0.005 0.005 0.005 LATT 1 SFAC C H N Si Yb UNIT 120 166 12 2 2 SIMU 0.01 0.02 2 Si1 > C60 Si1A > C60A Si1B > C60B SADI Si1 C57 Si1 C58 Si1 C59 Si1 C60 SADI C57 C58 C57 C59 C57 C60 C58 C59 C58 C60 C59 C60 SADI Yb1 C57 Yb1 C57A Yb1 C57B SIMU 0.01 0.02 2 N5 C38 C39 C40 C41 C42 C43 N5A C38A C39A C40A C41A C42A = C43A C37 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 C28 C17A C18A C19A = C20A C21A C22A C23A C24A C25A C26A C27A C28A N3 C3 C4 C5 C6 C7 C8 C3A C4A = C5A C6A C7A C8A C2 N2 C9 C10 C11 C12 C13 C14 C15 N2A C9A C10A C11A C12A = C13A C14A C15A N1 C51 C52 C53 C52A C53A SADI N1 C8A N1 C8 FLAT C20 C18 C17 C21 C19 C22 N3 C26 FLAT C22A C18A C19A C21A C17A C20A C26A C23A N3 FLAT C5A C3A C8A C6A C4A C7A C2 N1 SADI C3A C2 C3 C2 FLAT C5 C3 C8 C6 C4 C7 N1 C2 EADP C9 C9A EXYZ C9 C9A SUMP 1 0 1 2 1 3 1 4 L.S. 10 PLAN 2 SIZE 0.13 0.15 0.18 TEMP 26.85 CONF CONN 7 Yb1 BOND list 4 MORE -1 BOND $H fmap 2 acta OMIT -1 1 1 OMIT 0 -2 1 OMIT 1 0 0 OMIT 1 1 1 REM REM REM WGHT 0.072700 7.495100 FVAR 0.35185 0.44345 0.27972 0.27683 0.33264 0.47279 0.68267 FVAR 0.51306 0.50754 YB1 5 0.687469 0.728959 0.736431 11.00000 0.06719 0.05158 = 0.05094 -0.00911 -0.01416 -0.01221 SAME 0.02 0.04 N1 N2A C9A > C15A N1 3 0.821359 0.703511 0.563009 11.00000 0.08478 0.05340 = 0.06575 -0.02671 -0.00828 -0.02117 PART 1 N2 3 0.741677 0.464648 0.556485 51.00000 0.11173 0.06498 = 0.12569 -0.03554 -0.01957 -0.02965 C9 1 0.835935 0.589494 0.570626 51.00000 0.09920 0.05492 = 0.08583 -0.02896 -0.01509 -0.01963 AFIX 23 H9A 2 0.846679 0.548260 0.622745 51.00000 -1.20000 H9B 2 0.898610 0.560717 0.543747 51.00000 -1.20000 AFIX 0 C10 1 0.741189 0.576493 0.540746 51.00000 0.10661 0.06052 = 0.10596 -0.02944 -0.01944 -0.02499 AFIX 23 H10A 2 0.677700 0.616500 0.561713 51.00000 -1.20000 H10B 2 0.737507 0.608974 0.487216 51.00000 -1.20000 AFIX 0 C11 1 0.645672 0.450590 0.595521 51.00000 0.12160 0.07558 = 0.13820 -0.03302 -0.01849 -0.02940 AFIX 23 H11A 2 0.585224 0.489221 0.562114 51.00000 -1.20000 H11B 2 0.634429 0.480589 0.637343 51.00000 -1.20000 AFIX 0 C12 1 0.655769 0.326807 0.624239 51.00000 0.13028 0.08601 = 0.15138 -0.02684 -0.01721 -0.02695 AFIX 23 H12A 2 0.595819 0.315143 0.654581 51.00000 -1.20000 H12B 2 0.720538 0.284760 0.652706 51.00000 -1.20000 AFIX 0 C13 1 0.657384 0.297443 0.548565 51.00000 0.12681 0.08222 = 0.15293 -0.03217 -0.01758 -0.02880 AFIX 23 H13A 2 0.658097 0.223011 0.559182 51.00000 -1.20000 H13B 2 0.594290 0.344261 0.519473 51.00000 -1.20000 AFIX 0 C14 1 0.750973 0.311303 0.506492 51.00000 0.12668 0.07688 = 0.14607 -0.03357 -0.01205 -0.02510 AFIX 23 H14A 2 0.750391 0.296635 0.459209 51.00000 -1.20000 H14B 2 0.813944 0.260172 0.533943 51.00000 -1.20000 AFIX 0 C15 1 0.753549 0.427349 0.492671 51.00000 0.12023 0.07169 = 0.13789 -0.03245 -0.01345 -0.02829 AFIX 23 H15A 2 0.820314 0.431835 0.469508 51.00000 -1.20000 H15B 2 0.697657 0.476092 0.457416 51.00000 -1.20000 AFIX 0 SAME 0.02 0.04 N3 C17A > C28A PART 0 N3 3 0.678121 0.919566 0.689045 11.00000 0.05758 0.05386 = 0.06784 -0.01726 0.00498 -0.02367 PART 1 C17 1 0.632248 1.007261 0.721527 71.00000 0.06188 0.06499 = 0.07416 -0.02037 0.01224 -0.02051 C18 1 0.527900 1.071801 0.701939 71.00000 0.06835 0.09171 = 0.08477 -0.02187 0.00805 -0.00900 C19 1 0.481395 1.157890 0.733880 71.00000 0.07313 0.09485 = 0.08862 -0.02424 0.01041 0.00587 AFIX 43 H19 2 0.412177 1.202315 0.721740 71.00000 -1.20000 AFIX 0 C20 1 0.539512 1.175391 0.783145 71.00000 0.07768 0.08574 = 0.08923 -0.03242 0.00958 0.00435 AFIX 43 H20 2 0.509206 1.232640 0.803515 71.00000 -1.20000 AFIX 0 C21 1 0.638658 1.111518 0.802147 71.00000 0.07086 0.07558 = 0.08383 -0.03314 0.00915 -0.00824 AFIX 43 H21 2 0.675018 1.125103 0.836127 71.00000 -1.20000 AFIX 0 C22 1 0.689873 1.024750 0.772715 71.00000 0.06388 0.06452 = 0.07601 -0.03133 0.01479 -0.02078 C23 1 0.464977 1.048734 0.647681 71.00000 0.07999 0.11636 = 0.10403 -0.01671 -0.00311 -0.00748 AFIX 13 H23 2 0.499056 0.976229 0.641674 71.00000 -1.20000 AFIX 0 C24 1 0.343894 1.060102 0.685934 71.00000 0.09622 0.15195 = 0.14613 -0.00343 -0.00835 -0.02571 AFIX 137 H24A 2 0.347146 1.057383 0.737260 71.00000 -1.50000 H24B 2 0.321336 1.001511 0.682671 71.00000 -1.50000 H24C 2 0.294453 1.127867 0.659589 71.00000 -1.50000 AFIX 0 C25 1 0.456155 1.133218 0.576036 71.00000 0.11708 0.15081 = 0.10334 -0.00747 -0.03437 -0.00825 AFIX 137 H25A 2 0.415211 1.202381 0.582407 71.00000 -1.50000 H25B 2 0.421976 1.117347 0.540062 71.00000 -1.50000 H25C 2 0.525526 1.135021 0.558917 71.00000 -1.50000 AFIX 0 C26 1 0.803531 0.957060 0.790895 71.00000 0.06824 0.06122 = 0.07982 -0.03401 0.01209 -0.02760 AFIX 13 H26 2 0.813364 0.887176 0.782081 71.00000 -1.20000 AFIX 0 C27 1 0.876988 1.009949 0.738189 71.00000 0.07957 0.07901 = 0.10334 -0.02792 0.01282 -0.02720 AFIX 137 H27A 2 0.854702 1.026709 0.687662 71.00000 -1.50000 H27B 2 0.948051 0.960987 0.745000 71.00000 -1.50000 H27C 2 0.874439 1.075433 0.748738 71.00000 -1.50000 AFIX 0 C28 1 0.833511 0.933553 0.873291 71.00000 0.08025 0.07588 = 0.09463 -0.04136 0.00317 -0.03255 AFIX 137 H28A 2 0.830082 0.999984 0.882790 71.00000 -1.50000 H28B 2 0.904059 0.883889 0.882959 71.00000 -1.50000 H28C 2 0.784974 0.902215 0.905202 71.00000 -1.50000 AFIX 0 PART 0 N4 3 0.626097 0.788862 0.916101 11.00000 0.04174 0.05721 = 0.05652 -0.01000 0.00228 -0.01075 N6 3 0.849513 0.604130 0.794020 11.00000 0.04564 0.06054 = 0.04736 -0.01611 0.00084 -0.01006 C1 1 0.770701 0.754179 0.615071 11.00000 0.07720 0.05493 = 0.06507 -0.01735 -0.01849 -0.01751 C2 1 0.770075 0.863539 0.585162 11.00000 0.06921 0.05365 = 0.05835 -0.02089 0.00350 -0.02504 C16 1 0.724209 0.940407 0.624654 11.00000 0.06689 0.05113 = 0.06382 -0.01229 -0.00057 -0.02429 AFIX 43 H16 2 0.727005 1.010497 0.603411 11.00000 -1.20000 AFIX 0 C29 1 0.681971 0.740795 0.863628 11.00000 0.04252 0.05604 = 0.05518 -0.01506 0.00664 -0.01336 C30 1 0.774165 0.662906 0.901347 11.00000 0.03821 0.06100 = 0.05411 -0.01997 0.00090 -0.00649 C31 1 0.771746 0.662521 0.978069 11.00000 0.04250 0.07192 = 0.04832 -0.02354 0.00017 -0.01046 C32 1 0.838510 0.605825 1.039296 11.00000 0.06224 0.10259 = 0.05617 -0.02852 -0.00687 0.00036 AFIX 43 H32 2 0.901278 0.552161 1.035462 11.00000 -1.20000 AFIX 0 C33 1 0.811036 0.629692 1.105449 11.00000 0.07241 0.12709 = 0.06462 -0.03752 -0.02238 0.00068 AFIX 43 H33 2 0.855199 0.591390 1.146808 11.00000 -1.20000 AFIX 0 C34 1 0.718006 0.710416 1.111516 11.00000 0.07709 0.12637 = 0.05618 -0.04589 -0.00143 -0.02030 AFIX 43 H34 2 0.701529 0.725964 1.156823 11.00000 -1.20000 AFIX 0 C35 1 0.649831 0.767769 1.052219 11.00000 0.05693 0.08826 = 0.08106 -0.04478 0.00781 -0.01202 AFIX 43 H35 2 0.587076 0.821039 1.056695 11.00000 -1.20000 AFIX 0 C36 1 0.677975 0.743355 0.985617 11.00000 0.05127 0.06750 = 0.05329 -0.02234 -0.00022 -0.01391 SAME 0.02 0.04 C37 N5A C38A > C43A C37 1 0.523447 0.873716 0.901841 11.00000 0.04369 0.06360 = 0.07673 -0.01543 0.00242 -0.00660 PART 1 AFIX 23 H37A 2 0.513370 0.909562 0.848845 61.00000 -1.20000 H37B 2 0.519775 0.927446 0.926933 61.00000 -1.20000 AFIX 23 PART 2 H37C 2 0.510277 0.901196 0.848549 -61.00000 -1.20000 H37D 2 0.525986 0.933168 0.919129 -61.00000 -1.20000 AFIX 0 PART 1 N5 3 0.330586 0.889217 0.909958 61.00000 0.04447 0.07345 = 0.09083 -0.01706 0.00119 -0.00958 C38 1 0.437028 0.819438 0.931618 61.00000 0.04473 0.06860 = 0.08711 -0.01572 0.00386 -0.00589 AFIX 23 H38A 2 0.451258 0.756339 0.913869 61.00000 -1.20000 H38B 2 0.441606 0.794405 0.985559 61.00000 -1.20000 AFIX 0 C39 1 0.256294 0.828399 0.948304 61.00000 0.04939 0.08999 = 0.10199 -0.00587 -0.00230 -0.01354 AFIX 23 H39A 2 0.255672 0.820195 1.001327 61.00000 -1.20000 H39B 2 0.278906 0.756796 0.941110 61.00000 -1.20000 AFIX 0 C40 1 0.147311 0.891564 0.915475 61.00000 0.05066 0.09475 = 0.10634 -0.00323 -0.00463 -0.01592 AFIX 23 H40A 2 0.149517 0.899320 0.862473 61.00000 -1.20000 H40B 2 0.099290 0.850848 0.937797 61.00000 -1.20000 AFIX 0 C41 1 0.107675 0.994785 0.926295 61.00000 0.04838 0.09488 = 0.10888 -0.00847 0.00013 -0.00880 AFIX 23 H41A 2 0.084838 0.987353 0.977482 61.00000 -1.20000 H41B 2 0.046225 1.037051 0.894336 61.00000 -1.20000 AFIX 0 C42 1 0.185930 1.053959 0.910315 61.00000 0.05593 0.08883 = 0.10880 -0.01384 -0.00415 -0.00385 AFIX 23 H42A 2 0.163062 1.112532 0.933272 61.00000 -1.20000 H42B 2 0.188334 1.085864 0.856942 61.00000 -1.20000 AFIX 0 C43 1 0.298810 0.980507 0.939121 61.00000 0.05493 0.08254 = 0.10116 -0.01800 -0.00376 -0.00295 AFIX 23 H43A 2 0.348158 1.021500 0.923535 61.00000 -1.20000 H43B 2 0.299323 0.955719 0.993111 61.00000 -1.20000 AFIX 0 PART 0 C44 1 0.853714 0.598824 0.864799 11.00000 0.04368 0.06151 = 0.05174 -0.01292 -0.00464 -0.00896 AFIX 43 H44 2 0.912916 0.549683 0.892438 11.00000 -1.20000 AFIX 0 C45 1 0.936704 0.536390 0.763510 11.00000 0.05008 0.04606 = 0.04648 -0.01623 -0.00917 -0.00573 C46 1 0.942214 0.429260 0.771627 11.00000 0.05687 0.05597 = 0.06115 -0.01134 -0.00810 -0.01244 C47 1 1.027929 0.366911 0.737893 11.00000 0.08504 0.05790 = 0.08732 -0.03772 -0.01547 0.00301 AFIX 43 H47 2 1.033556 0.295574 0.741950 11.00000 -1.20000 AFIX 0 C48 1 1.102248 0.409798 0.699603 11.00000 0.06830 0.09044 = 0.07271 -0.03981 0.00539 -0.00004 AFIX 43 H48 2 1.158581 0.367452 0.678166 11.00000 -1.20000 AFIX 0 C49 1 1.094705 0.514086 0.692478 11.00000 0.06497 0.09370 = 0.06666 -0.02764 0.01623 -0.02509 AFIX 43 H49 2 1.146361 0.541719 0.665830 11.00000 -1.20000 AFIX 0 C50 1 1.013275 0.580614 0.723288 11.00000 0.05174 0.07069 = 0.05213 -0.01995 0.00140 -0.01924 SAME 0.02 0.04 C51 C52A C53A C51 1 0.862486 0.379612 0.816521 11.00000 0.10334 0.05234 = 0.12260 -0.01390 0.00862 -0.02880 PART 2 AFIX 13 H51A 2 0.804783 0.437639 0.829244 -81.00000 -1.20000 AFIX 13 PART 1 H51 2 0.795622 0.437860 0.815415 81.00000 -1.20000 AFIX 0 C52 1 0.839337 0.289080 0.790767 81.00000 0.12508 0.06083 = 0.15569 -0.00773 -0.01144 -0.04983 AFIX 137 H52A 2 0.823660 0.315061 0.738361 81.00000 -1.50000 H52B 2 0.779944 0.271680 0.817618 81.00000 -1.50000 H52C 2 0.900312 0.225377 0.800641 81.00000 -1.50000 AFIX 0 C53 1 0.902537 0.328036 0.899087 81.00000 0.13480 0.04938 = 0.12367 -0.00041 0.02835 -0.02843 AFIX 137 H53A 2 0.961531 0.263500 0.902680 81.00000 -1.50000 H53B 2 0.846520 0.310074 0.930345 81.00000 -1.50000 H53C 2 0.924149 0.378866 0.914928 81.00000 -1.50000 AFIX 0 PART 0 C54 1 1.011569 0.694547 0.718064 11.00000 0.06305 0.08011 = 0.09086 -0.03072 0.00746 -0.03114 AFIX 13 H54 2 0.937621 0.737526 0.721816 11.00000 -1.20000 AFIX 0 C55 1 1.053774 0.751217 0.645752 11.00000 0.10033 0.10441 = 0.11171 -0.01390 0.01239 -0.05919 AFIX 137 H55A 2 1.129395 0.720812 0.645332 11.00000 -1.50000 H55B 2 1.034912 0.827133 0.641234 11.00000 -1.50000 H55C 2 1.023823 0.741701 0.604758 11.00000 -1.50000 AFIX 0 C56 1 1.071180 0.690734 0.785000 11.00000 0.11485 0.11789 = 0.12985 -0.06786 0.00506 -0.05892 AFIX 137 H56A 2 1.033439 0.669551 0.829780 11.00000 -1.50000 H56B 2 1.076819 0.761133 0.779370 11.00000 -1.50000 H56C 2 1.140704 0.639124 0.787867 11.00000 -1.50000 AFIX 0 SAME 0.02 0.04 Si1A > C60A SAME 0.02 0.04 Si1B > C60B PART 1 SI1 4 0.448996 0.680348 0.695013 21.00000 0.07196 0.14947 = 0.13402 -0.07584 0.00440 -0.04378 C57 1 0.583350 0.623141 0.734186 21.00000 0.07057 0.14434 = 0.14068 -0.07065 0.01318 -0.05603 AFIX 23 H57A 2 0.623194 0.571603 0.707816 21.00000 -1.20000 H57B 2 0.577964 0.581426 0.785315 21.00000 -1.20000 AFIX 0 C58 1 0.448777 0.783448 0.602230 21.00000 0.10541 0.16325 = 0.10665 -0.02285 0.00206 -0.00267 AFIX 3 H58A 2 0.378627 0.813248 0.581330 21.00000 -1.50000 H58B 2 0.470907 0.840478 0.608880 21.00000 -1.50000 H58C 2 0.496517 0.749138 0.569190 21.00000 -1.50000 AFIX 0 C59 1 0.353813 0.758323 0.752674 21.00000 0.10563 0.17181 = 0.16763 -0.07819 0.02764 -0.03003 AFIX 137 H59A 2 0.341271 0.709073 0.798441 21.00000 -1.50000 H59B 2 0.288307 0.797847 0.725796 21.00000 -1.50000 H59C 2 0.382941 0.808126 0.763420 21.00000 -1.50000 AFIX 0 C60 1 0.398723 0.574915 0.682934 21.00000 0.10021 0.15942 = 0.15891 -0.07426 -0.00742 -0.03588 AFIX 137 H60A 2 0.456593 0.517669 0.672148 21.00000 -1.50000 H60B 2 0.348540 0.606151 0.642502 21.00000 -1.50000 H60C 2 0.364937 0.546188 0.727882 21.00000 -1.50000 AFIX 0 SAME 0.02 0.04 C3A > C8A C3 1 0.814834 0.880925 0.511260 91.00000 0.06952 0.06098 = 0.06465 -0.02187 0.00038 -0.02450 C4 1 0.828781 0.971457 0.456393 91.00000 0.07153 0.06852 = 0.07215 -0.02242 0.00555 -0.02394 AFIX 43 H4 2 0.806042 1.039370 0.464514 91.00000 -1.20000 AFIX 0 C5 1 0.876979 0.958267 0.389832 91.00000 0.07726 0.07680 = 0.07671 -0.01660 0.00703 -0.01946 AFIX 43 H5 2 0.887749 1.017165 0.353272 91.00000 -1.20000 AFIX 0 C6 1 0.909301 0.855331 0.378187 91.00000 0.07651 0.07654 = 0.07359 -0.02096 0.00878 -0.01512 AFIX 43 H6 2 0.942184 0.846666 0.333800 91.00000 -1.20000 AFIX 0 C7 1 0.893482 0.767662 0.430654 91.00000 0.07718 0.06800 = 0.06975 -0.02689 0.00018 -0.01783 AFIX 43 H7 2 0.913780 0.700644 0.421275 91.00000 -1.20000 AFIX 0 C8 1 0.846506 0.778916 0.498792 91.00000 0.07342 0.06236 = 0.06611 -0.02663 -0.00177 -0.02361 PART 2 SI1A 4 0.481316 0.581536 0.767320 31.00000 0.06874 0.13870 = 0.14313 -0.07070 0.02303 -0.05901 C57A 1 0.584645 0.633732 0.710801 31.00000 0.06850 0.14143 = 0.13903 -0.07121 0.01432 -0.05717 AFIX 23 H57C 2 0.549814 0.678980 0.663740 31.00000 -1.20000 H57D 2 0.635533 0.570664 0.700031 31.00000 -1.20000 AFIX 0 C58A 1 0.369894 0.698181 0.781889 31.00000 0.08674 0.15158 = 0.15879 -0.06761 0.02329 -0.04868 AFIX 137 H58D 2 0.379200 0.708620 0.828794 31.00000 -1.50000 H58E 2 0.304321 0.683608 0.781921 31.00000 -1.50000 H58F 2 0.368696 0.762475 0.742465 31.00000 -1.50000 AFIX 0 C59A 1 0.517409 0.493270 0.864582 31.00000 0.09365 0.13433 = 0.17159 -0.05544 0.02779 -0.04948 AFIX 137 H59D 2 0.572279 0.427524 0.863407 31.00000 -1.50000 H59E 2 0.456377 0.476202 0.888798 31.00000 -1.50000 H59F 2 0.542117 0.530731 0.891518 31.00000 -1.50000 AFIX 0 C60A 1 0.426437 0.503293 0.723844 31.00000 0.08552 0.13244 = 0.15384 -0.06202 0.00862 -0.06899 AFIX 137 H60D 2 0.450714 0.511257 0.673496 31.00000 -1.50000 H60E 2 0.350558 0.530327 0.723977 31.00000 -1.50000 H60F 2 0.449815 0.428056 0.751700 31.00000 -1.50000 AFIX 0 N2A 3 0.738066 0.471213 0.558084 -51.00000 0.10880 0.06272 = 0.12413 -0.03796 -0.02122 -0.03135 C9A 1 0.835935 0.589494 0.570626 -51.00000 0.09920 0.05492 = 0.08583 -0.02896 -0.01509 -0.01963 AFIX 23 H9AA 2 0.837324 0.549787 0.622966 -51.00000 -1.20000 H9AB 2 0.903028 0.557948 0.549150 -51.00000 -1.20000 AFIX 0 C10A 1 0.747313 0.580134 0.531762 -51.00000 0.10708 0.06022 = 0.10515 -0.02757 -0.01930 -0.02658 AFIX 23 H10C 2 0.681268 0.631944 0.540366 -51.00000 -1.20000 H10D 2 0.759920 0.597877 0.478563 -51.00000 -1.20000 AFIX 0 C11A 1 0.632538 0.473786 0.542385 -51.00000 0.12048 0.07493 = 0.14450 -0.03180 -0.02152 -0.02994 AFIX 23 H11C 2 0.623046 0.491004 0.489058 -51.00000 -1.20000 H11D 2 0.580116 0.529832 0.559753 -51.00000 -1.20000 AFIX 0 C12A 1 0.616281 0.361595 0.581937 -51.00000 0.12724 0.08718 = 0.15454 -0.02764 -0.02073 -0.02954 AFIX 23 H12C 2 0.546983 0.361977 0.570144 -51.00000 -1.20000 H12D 2 0.622772 0.344422 0.635532 -51.00000 -1.20000 AFIX 0 C13A 1 0.706423 0.276572 0.551015 -51.00000 0.13022 0.07846 = 0.15307 -0.03133 -0.01886 -0.03031 AFIX 23 H13C 2 0.704586 0.204191 0.577547 -51.00000 -1.20000 H13D 2 0.692235 0.289237 0.498832 -51.00000 -1.20000 AFIX 0 C14A 1 0.811153 0.281865 0.558408 -51.00000 0.12593 0.07013 = 0.14543 -0.03407 -0.01307 -0.02518 AFIX 23 H14C 2 0.860904 0.236140 0.531706 -51.00000 -1.20000 H14D 2 0.831815 0.253427 0.610563 -51.00000 -1.20000 AFIX 0 C15A 1 0.817884 0.397127 0.528599 -51.00000 0.11837 0.06707 = 0.13509 -0.03282 -0.01265 -0.02557 AFIX 23 H15C 2 0.886603 0.397190 0.541255 -51.00000 -1.20000 H15D 2 0.811371 0.420353 0.474743 -51.00000 -1.20000 AFIX 0 N5A 3 0.331199 0.897918 0.901845 -61.00000 0.04404 0.07321 = 0.09063 -0.01769 0.00200 -0.00947 C38A 1 0.430018 0.834017 0.940527 -61.00000 0.04480 0.06896 = 0.08682 -0.01616 0.00241 -0.00702 AFIX 23 H38C 2 0.444577 0.758760 0.942281 -61.00000 -1.20000 H38D 2 0.424198 0.838244 0.991340 -61.00000 -1.20000 AFIX 0 C39A 1 0.248485 0.846139 0.919408 -61.00000 0.05182 0.08727 = 0.10347 -0.00792 -0.00260 -0.01320 AFIX 23 H39C 2 0.236324 0.829189 0.972655 -61.00000 -1.20000 H39D 2 0.273226 0.778327 0.906607 -61.00000 -1.20000 AFIX 0 C40A 1 0.145482 0.914189 0.879597 -61.00000 0.05199 0.09781 = 0.10982 -0.00966 -0.00567 -0.01540 AFIX 23 H40C 2 0.154724 0.919376 0.827038 -61.00000 -1.20000 H40D 2 0.093096 0.877619 0.898236 -61.00000 -1.20000 AFIX 0 C41A 1 0.106237 1.019565 0.887303 -61.00000 0.04976 0.09401 = 0.11034 -0.00851 -0.00531 -0.00807 AFIX 23 H41C 2 0.090234 1.016629 0.939046 -61.00000 -1.20000 H41D 2 0.041967 1.060265 0.858007 -61.00000 -1.20000 AFIX 0 C42A 1 0.189408 1.072362 0.860592 -61.00000 0.05525 0.08902 = 0.10814 -0.01014 -0.00421 -0.00246 AFIX 23 H42C 2 0.165208 1.144725 0.866544 -61.00000 -1.20000 H42D 2 0.201136 1.079105 0.807978 -61.00000 -1.20000 AFIX 0 C43A 1 0.294824 1.007087 0.903701 -61.00000 0.05355 0.07935 = 0.09832 -0.01694 -0.00329 -0.00710 AFIX 23 H43C 2 0.348095 1.041364 0.882264 -61.00000 -1.20000 H43D 2 0.285171 1.008592 0.955100 -61.00000 -1.20000 AFIX 0 C3A 1 0.829870 0.871364 0.516903 -91.00000 0.06996 0.06142 = 0.06505 -0.02182 0.00134 -0.02403 C4A 1 0.863037 0.953985 0.467151 -91.00000 0.07222 0.06649 = 0.07237 -0.02123 0.00600 -0.02304 AFIX 43 H4A 2 0.848041 1.021568 0.474952 -91.00000 -1.20000 AFIX 0 C5A 1 0.919590 0.929956 0.405410 -91.00000 0.07451 0.07806 = 0.07764 -0.01539 0.00719 -0.01915 AFIX 43 H5A 2 0.938996 0.984605 0.369916 -91.00000 -1.20000 AFIX 0 C6A 1 0.948524 0.827147 0.394410 -91.00000 0.07651 0.07824 = 0.07327 -0.01954 0.00892 -0.01473 AFIX 43 H6A 2 0.987912 0.814722 0.352873 -91.00000 -1.20000 AFIX 0 C7A 1 0.919769 0.745234 0.443686 -91.00000 0.07776 0.06966 = 0.07105 -0.02415 0.00357 -0.01719 AFIX 43 H7A 2 0.938930 0.676329 0.437422 -91.00000 -1.20000 AFIX 0 C8A 1 0.860078 0.770326 0.503986 -91.00000 0.07430 0.06199 = 0.06664 -0.02652 -0.00078 -0.02303 C17A 1 0.637545 1.004745 0.725817 -71.00000 0.06341 0.06873 = 0.07645 -0.02203 0.01185 -0.01868 C18A 1 0.532792 1.075468 0.713401 -71.00000 0.06959 0.09112 = 0.08709 -0.02158 0.00705 -0.00995 C19A 1 0.501687 1.154618 0.754102 -71.00000 0.07114 0.08855 = 0.08746 -0.02690 0.00875 -0.00044 AFIX 43 H19A 2 0.433689 1.203867 0.747260 -71.00000 -1.20000 AFIX 0 C20A 1 0.569642 1.159834 0.803080 -71.00000 0.07313 0.08535 = 0.08722 -0.02992 0.00881 0.00098 AFIX 43 H20A 2 0.546826 1.212058 0.828512 -71.00000 -1.20000 AFIX 0 C21A 1 0.667368 1.090691 0.814050 -71.00000 0.07008 0.07431 = 0.08276 -0.03224 0.01119 -0.00836 AFIX 43 H21A 2 0.711784 1.095482 0.847301 -71.00000 -1.20000 AFIX 0 C22A 1 0.705455 1.010553 0.776814 -71.00000 0.06569 0.06603 = 0.07749 -0.03070 0.01313 -0.02004 C23A 1 0.454965 1.072866 0.660148 -71.00000 0.07870 0.11256 = 0.10224 -0.01763 0.00079 -0.00913 AFIX 13 H23A 2 0.482299 1.091988 0.609527 -71.00000 -1.20000 AFIX 0 C24A 1 0.437387 0.950146 0.677140 -71.00000 0.09501 0.14816 = 0.12673 -0.00794 -0.00827 -0.02069 AFIX 3 H24D 2 0.389977 0.940016 0.718100 -71.00000 -1.50000 H24E 2 0.408347 0.946016 0.633680 -71.00000 -1.50000 H24F 2 0.504557 0.894616 0.689360 -71.00000 -1.50000 AFIX 0 C25A 1 0.348520 1.150134 0.661692 -71.00000 0.09372 0.13718 = 0.13330 -0.00524 -0.00897 -0.01075 AFIX 137 H25D 2 0.317786 1.129494 0.709713 -71.00000 -1.50000 H25E 2 0.304862 1.149650 0.624067 -71.00000 -1.50000 H25F 2 0.353527 1.221626 0.652303 -71.00000 -1.50000 AFIX 0 C26A 1 0.817487 0.935445 0.791973 -71.00000 0.06671 0.06402 = 0.08084 -0.03481 0.01098 -0.02834 AFIX 13 H26A 2 0.822426 0.872190 0.775600 -71.00000 -1.20000 AFIX 0 C27A 1 0.896651 0.987389 0.746367 -71.00000 0.07342 0.07004 = 0.09477 -0.02841 0.01327 -0.02264 AFIX 137 H27D 2 0.899831 0.980234 0.696935 -71.00000 -1.50000 H27E 2 0.965282 0.951857 0.769500 -71.00000 -1.50000 H27F 2 0.874731 1.062812 0.743924 -71.00000 -1.50000 AFIX 0 C28A 1 0.851179 0.892515 0.875461 -71.00000 0.07761 0.06285 = 0.08661 -0.04357 0.00250 -0.03202 AFIX 137 H28D 2 0.869800 0.946720 0.889283 -71.00000 -1.50000 H28E 2 0.911040 0.827904 0.883086 -71.00000 -1.50000 H28F 2 0.793496 0.876422 0.905553 -71.00000 -1.50000 AFIX 0 C52A 1 0.815113 0.331289 0.765960 -81.00000 0.12438 0.05198 = 0.14494 -0.00497 -0.00135 -0.05093 AFIX 137 H52D 2 0.794176 0.384295 0.718598 -81.00000 -1.50000 H52E 2 0.754654 0.312570 0.789853 -81.00000 -1.50000 H52F 2 0.867721 0.267636 0.758703 -81.00000 -1.50000 AFIX 0 C53A 1 0.907402 0.290854 0.890125 -81.00000 0.13463 0.06345 = 0.12372 0.00056 0.02764 -0.03180 AFIX 137 H53D 2 0.961465 0.231155 0.878866 -81.00000 -1.50000 H53E 2 0.851523 0.265985 0.916826 -81.00000 -1.50000 H53F 2 0.936971 0.320577 0.920166 -81.00000 -1.50000 AFIX 0 PART 3 SI1B 4 0.548239 0.501588 0.850986 41.00000 0.08946 0.12893 = 0.15548 -0.05322 0.03664 -0.05568 C57B 1 0.604747 0.592276 0.775536 41.00000 0.07534 0.14101 = 0.14518 -0.06645 0.02018 -0.05577 AFIX 23 H57E 2 0.545130 0.625174 0.741142 41.00000 -1.20000 H57F 2 0.653615 0.538289 0.754441 41.00000 -1.20000 AFIX 0 C58B 1 0.404689 0.572041 0.863345 41.00000 0.08785 0.14689 = 0.16315 -0.05910 0.02824 -0.05064 AFIX 3 H58G 2 0.367329 0.593751 0.817095 41.00000 -1.50000 H58H 2 0.375999 0.522971 0.900455 41.00000 -1.50000 H58I 2 0.397149 0.634821 0.879175 41.00000 -1.50000 AFIX 0 C59B 1 0.598147 0.476126 0.947890 41.00000 0.09930 0.10680 = 0.15813 -0.04371 0.02351 -0.04193 AFIX 137 H59G 2 0.539823 0.481548 0.981745 41.00000 -1.50000 H59H 2 0.631347 0.529044 0.947481 41.00000 -1.50000 H59I 2 0.648594 0.404869 0.963611 41.00000 -1.50000 AFIX 0 C60B 1 0.562350 0.364926 0.843666 41.00000 0.11103 0.13772 = 0.17640 -0.03883 0.03365 -0.05083 AFIX 137 H60G 2 0.552727 0.369417 0.792720 41.00000 -1.50000 H60H 2 0.509982 0.337879 0.873918 41.00000 -1.50000 H60I 2 0.631644 0.316756 0.860572 41.00000 -1.50000 AFIX 0 HKLF 4 REM 210724c_a.res in P-1 REM wR2 = 0.1698, GooF = S = 1.073, Restrained GooF = 1.042 for all data REM R1 = 0.0674 for 7847 Fo > 4sig(Fo) and 0.1066 for all 11303 data REM 1037 parameters refined using 1468 restraints END WGHT 0.0727 7.5051 REM Highest difference peak 2.016, deepest hole -1.473, 1-sigma level 0.099 Q1 1 0.6250 0.7337 0.7561 11.00000 0.05 2.02 Q2 1 0.4973 0.8210 0.6874 11.00000 0.05 1.76 ; _shelx_res_checksum 27048 _shelx_hkl_file ; -1 0 0 529.75 13.50 1 0 0 510.95 13.60 -2 0 0 2144.69 56.69 -2 0 0 2244.08 56.49 2 0 0 2271.17 56.69 -3 0 0 176.68 7.40 -3 0 0 159.08 7.50 3 0 0 157.78 7.90 3 0 0 180.68 7.50 -4 0 0 340.27 11.40 -4 0 0 340.37 11.20 4 0 0 335.87 11.30 4 0 0 304.17 11.70 -5 0 0 1752.72 46.30 -5 0 0 1762.02 46.80 5 0 0 1755.92 46.60 5 0 0 1736.63 46.90 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12 -3 74.09 17.70 -5 -12 3 89.19 12.90 4 12 -3 17.00 15.90 -4 -12 3 23.50 11.00 3 12 -3 65.39 16.40 -3 -12 3 74.09 13.10 2 12 -3 88.69 17.00 -2 -12 3 89.69 13.70 1 12 -3 27.50 15.20 -1 -12 3 25.50 11.80 0 12 -3 46.50 15.40 0 -12 3 36.60 12.50 -1 12 -3 37.90 11.80 1 -12 3 49.60 13.00 1 -12 3 28.50 14.60 -2 12 -3 14.40 11.90 2 -12 3 9.30 14.60 2 -12 3 16.50 13.20 3 -12 3 30.90 16.50 3 -12 3 46.00 15.00 4 -12 3 2.00 17.40 13 11 -3 -2.40 10.60 13 11 -3 29.00 14.90 -13 -11 3 -9.90 15.00 12 11 -3 30.80 15.10 12 11 -3 10.80 10.10 -12 -11 3 0.80 13.70 11 11 -3 28.70 10.30 11 11 -3 3.40 14.90 -11 -11 3 12.10 12.50 10 11 -3 -4.40 14.90 -10 -11 3 11.10 10.80 -10 -11 3 20.50 11.30 9 11 -3 23.30 15.40 -9 -11 3 38.80 11.20 -9 -11 3 38.60 11.50 8 11 -3 0.00 14.20 -8 -11 3 23.20 10.40 -8 -11 3 12.40 10.10 7 11 -3 51.69 15.50 -7 -11 3 64.79 11.60 -7 -11 3 65.39 11.50 6 11 -3 203.28 24.10 -6 -11 3 192.38 16.60 -6 -11 3 209.38 17.90 5 11 -3 12.40 14.20 -5 -11 3 25.30 10.00 4 11 -3 273.17 25.70 -4 -11 3 195.08 17.20 3 11 -3 54.99 14.90 -3 -11 3 40.60 10.80 2 11 -3 46.80 14.10 -2 -11 3 56.49 11.30 1 11 -3 214.78 21.90 -1 -11 3 196.38 17.20 0 11 -3 23.00 9.50 0 11 -3 12.40 12.60 0 -11 3 20.70 10.60 0 -11 3 8.60 11.80 -1 11 -3 75.69 11.70 1 -11 3 58.09 12.50 1 -11 3 75.89 14.70 -2 11 -3 85.99 12.80 2 -11 3 72.49 14.90 2 -11 3 108.69 14.10 3 -11 3 -13.90 12.80 3 -11 3 7.10 10.80 -4 11 -3 20.10 13.20 4 -11 3 8.10 15.00 -5 11 -3 5.50 13.40 5 -11 3 17.90 16.40 -6 11 -3 -31.40 13.60 6 -11 3 1.10 15.50 14 10 -3 1.80 10.20 -14 -10 3 2.70 15.90 13 10 -3 14.90 10.00 13 10 -3 38.20 13.80 -13 -10 3 10.60 13.60 12 10 -3 14.50 13.40 12 10 -3 7.40 9.10 -12 -10 3 3.10 11.90 11 10 -3 24.70 15.20 11 10 -3 18.70 9.30 -11 -10 3 13.10 10.80 10 10 -3 68.09 15.40 -10 -10 3 50.39 11.40 -10 -10 3 74.99 12.50 9 10 -3 -1.50 13.50 -9 -10 3 5.20 9.50 -9 -10 3 5.80 8.90 8 10 -3 45.70 14.80 -8 -10 3 47.20 10.70 -8 -10 3 74.99 11.30 7 10 -3 77.99 16.30 -7 -10 3 58.59 11.40 -7 -10 3 54.09 10.50 6 10 -3 2.20 14.00 -6 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15.00 -8 9 -3 13.90 15.30 8 -9 3 37.90 14.40 15 8 -3 36.80 12.60 -15 -8 3 4.50 12.90 14 8 -3 13.70 12.10 14 8 -3 -4.90 8.90 -14 -8 3 6.70 12.10 13 8 -3 28.00 9.30 13 8 -3 48.60 13.40 -13 -8 3 42.90 12.40 12 8 -3 41.30 13.00 12 8 -3 24.00 8.40 -12 -8 3 15.40 10.00 11 8 -3 4.40 11.50 11 8 -3 8.60 7.60 -11 -8 3 0.80 8.50 10 8 -3 53.09 9.30 10 8 -3 86.49 14.30 -10 -8 3 66.89 10.40 9 8 -3 13.90 12.90 -9 -8 3 13.50 8.50 -9 -8 3 17.30 9.90 8 8 -3 83.59 14.90 -8 -8 3 45.60 10.60 -8 -8 3 69.39 10.10 7 8 -3 236.18 22.80 -7 -8 3 253.97 17.10 -7 -8 3 263.77 16.20 6 8 -3 44.20 13.20 -6 -8 3 40.40 8.90 -6 -8 3 37.50 9.30 5 8 -3 403.26 24.20 -5 -8 3 397.16 19.40 -5 -8 3 463.35 19.40 4 8 -3 255.67 21.30 -4 -8 3 289.07 15.20 -4 -8 3 266.57 15.80 3 8 -3 129.29 18.50 3 8 -3 122.89 9.50 -3 -8 3 103.89 12.60 -3 -8 3 144.59 12.40 2 8 -3 326.37 13.90 2 8 -3 321.17 20.40 -2 -8 3 295.27 17.40 -2 -8 3 336.67 14.80 1 8 -3 26.80 7.10 1 8 -3 29.10 10.50 -1 -8 3 28.50 6.50 -1 -8 3 26.80 8.90 0 8 -3 298.27 15.00 0 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4 109.89 15.60 2 10 -4 20.20 13.70 -2 -10 4 10.90 10.30 1 10 -4 116.29 15.90 -1 -10 4 154.58 16.80 0 10 -4 50.39 10.10 0 10 -4 67.99 13.70 0 -10 4 77.99 12.00 -1 10 -4 26.70 9.80 1 -10 4 11.80 11.10 1 -10 4 24.10 10.80 -2 10 -4 225.38 17.80 2 -10 4 190.68 20.00 2 -10 4 244.88 19.50 -3 10 -4 11.70 11.30 3 -10 4 15.40 11.30 3 -10 4 -9.50 11.70 -4 10 -4 82.79 14.30 4 -10 4 105.79 15.00 4 -10 4 84.39 15.80 -5 10 -4 25.90 13.70 5 -10 4 39.40 14.50 5 -10 4 56.39 14.70 -6 10 -4 -18.10 13.30 6 -10 4 24.30 14.50 -7 10 -4 20.80 16.10 7 -10 4 58.69 16.90 14 9 -4 -5.00 9.80 -14 -9 4 2.60 15.40 13 9 -4 15.50 9.40 -13 -9 4 -0.70 12.60 12 9 -4 19.20 9.30 12 9 -4 31.10 14.70 -12 -9 4 12.70 11.70 11 9 -4 16.30 8.40 11 9 -4 31.20 14.90 -11 -9 4 34.30 11.00 10 9 -4 67.89 15.60 -10 -9 4 78.79 11.90 -10 -9 4 80.29 12.20 9 9 -4 12.00 13.70 -9 -9 4 3.30 8.70 -9 -9 4 -5.50 9.00 8 9 -4 26.00 14.70 -8 -9 4 45.40 10.70 -8 -9 4 53.99 10.60 7 9 -4 188.18 24.80 -7 -9 4 153.58 17.50 -7 -9 4 154.18 16.50 6 9 -4 30.10 14.50 -6 -9 4 18.50 9.90 -6 -9 4 36.90 9.70 5 9 -4 109.59 16.60 -5 -9 4 105.29 12.50 4 9 -4 250.47 24.60 -4 -9 4 308.97 19.40 -4 -9 4 244.48 17.80 3 9 -4 187.78 24.10 -3 -9 4 178.38 16.30 -3 -9 4 213.28 16.10 2 9 -4 235.48 22.70 2 9 -4 231.28 17.70 -2 -9 4 223.18 17.40 1 9 -4 5.60 12.30 1 9 -4 4.60 8.30 -1 -9 4 -1.20 9.30 0 9 -4 113.69 14.70 0 9 -4 91.19 14.90 0 -9 4 85.79 12.40 0 -9 4 80.59 13.40 -1 9 -4 179.48 16.30 1 -9 4 182.88 19.00 1 -9 4 188.88 17.50 -2 9 -4 -5.00 9.40 2 -9 4 3.60 10.40 2 -9 4 0.20 9.80 -3 9 -4 185.28 18.20 3 -9 4 227.38 19.10 3 -9 4 191.18 19.60 -4 9 -4 127.79 14.40 4 -9 4 145.89 18.30 4 -9 4 120.79 15.90 -5 9 -4 5.90 12.10 5 -9 4 20.10 11.90 5 -9 4 12.40 12.80 -6 9 -4 103.39 15.90 6 -9 4 85.69 15.80 -7 9 -4 -3.30 14.10 7 -9 4 27.80 14.40 -8 9 -4 10.60 15.80 8 -9 4 30.90 14.40 14 8 -4 45.90 13.90 -14 -8 4 34.10 14.90 13 8 -4 3.70 8.60 13 8 -4 25.60 13.70 -13 -8 4 -1.50 11.80 12 8 -4 27.00 13.40 12 8 -4 10.80 7.90 -12 -8 4 11.10 10.90 11 8 -4 37.90 8.60 11 8 -4 59.09 14.00 -11 -8 4 25.00 10.30 10 8 -4 14.00 13.10 -10 -8 4 18.10 9.40 -10 -8 4 12.60 8.60 9 8 -4 41.90 14.40 -9 -8 4 74.29 11.30 -9 -8 4 56.89 10.60 8 8 -4 80.39 15.80 -8 -8 4 86.49 11.80 -8 -8 4 66.29 10.70 7 8 -4 32.10 14.20 -7 -8 4 7.80 9.20 -7 -8 4 13.90 8.70 6 8 -4 263.87 24.70 -6 -8 4 289.97 17.90 -6 -8 4 240.58 17.50 5 8 -4 51.19 13.60 -5 -8 4 49.70 10.00 -5 -8 4 55.19 9.30 4 8 -4 171.68 21.00 -4 -8 4 189.58 14.90 3 8 -4 491.65 26.10 3 8 -4 383.16 22.80 -3 -8 4 395.86 19.40 -3 -8 4 483.15 18.60 2 8 -4 -5.10 10.80 2 8 -4 7.20 6.80 -2 -8 4 20.50 7.00 -2 -8 4 -6.50 7.70 1 8 -4 338.97 21.40 1 8 -4 376.96 16.10 -1 -8 4 317.17 17.90 -1 -8 4 289.87 16.80 0 8 -4 122.29 13.20 0 -8 4 88.59 12.40 0 -8 4 99.19 11.50 -1 8 -4 42.60 9.50 1 -8 4 22.60 10.70 1 -8 4 21.40 9.70 -2 8 -4 252.07 17.40 2 -8 4 214.68 19.40 2 -8 4 237.78 19.00 -3 8 -4 53.79 11.30 3 -8 4 37.50 12.40 3 -8 4 62.29 12.30 -4 8 -4 68.79 12.30 4 -8 4 79.29 13.00 4 -8 4 69.99 13.00 -5 8 -4 212.58 19.20 5 -8 4 239.48 20.20 5 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10.90 9 1 -4 573.74 19.50 9 1 -4 549.05 22.90 -9 -1 4 570.04 20.00 -9 -1 4 570.94 22.40 8 1 -4 21.50 7.50 8 1 -4 23.00 5.40 -8 -1 4 14.70 7.30 -8 -1 4 16.40 5.60 7 1 -4 255.97 10.30 7 1 -4 237.18 13.30 -7 -1 4 245.68 13.10 -7 -1 4 235.48 10.80 6 1 -4 309.37 11.30 6 1 -4 316.27 14.30 -6 -1 4 305.27 13.80 -6 -1 4 313.17 11.50 5 1 -4 65.49 5.10 5 1 -4 59.89 8.40 -5 -1 4 77.69 8.70 -5 -1 4 70.99 5.70 4 1 -4 1979.00 51.79 4 1 -4 1976.30 54.29 -4 -1 4 1999.60 52.29 -4 -1 4 2072.59 54.09 3 1 -4 809.32 24.30 3 1 -4 783.82 21.30 -3 -1 4 746.23 23.40 -3 -1 4 809.22 22.00 2 1 -4 1443.26 40.60 2 1 -4 1454.65 38.00 -2 -1 4 1521.55 39.80 -2 -1 4 1423.56 38.60 1 1 -4 1749.62 47.00 1 1 -4 1752.02 48.20 -1 -1 4 1849.71 47.20 0 1 -4 8.40 5.80 0 1 -4 14.80 5.40 0 -1 4 13.00 4.70 0 -1 4 13.60 5.90 -1 1 -4 82.99 9.00 1 -1 4 75.09 10.70 1 -1 4 71.59 7.40 1 -1 4 79.39 6.40 -2 1 -4 2051.49 55.79 2 -1 4 2114.59 58.19 2 -1 4 2176.68 55.39 -3 1 -4 57.49 6.20 3 -1 4 48.30 8.40 3 -1 4 43.50 6.20 -4 1 -4 1335.57 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21.30 9 -5 10 65.29 13.10 -10 5 -10 25.00 18.50 10 -5 10 35.60 23.50 13 4 -10 38.60 15.80 -13 -4 10 35.30 16.30 12 4 -10 -10.70 14.30 -12 -4 10 21.70 14.40 11 4 -10 8.10 15.00 -11 -4 10 22.30 12.60 10 4 -10 70.09 15.60 -10 -4 10 67.29 12.90 9 4 -10 20.70 13.60 -9 -4 10 0.60 7.30 -9 -4 10 -13.40 9.10 8 4 -10 115.09 15.90 -8 -4 10 131.29 18.20 -8 -4 10 148.69 14.20 7 4 -10 6.90 13.70 -7 -4 10 11.00 8.70 -7 -4 10 15.60 10.30 6 4 -10 97.89 15.90 -6 -4 10 89.09 12.30 -6 -4 10 85.69 10.80 5 4 -10 291.87 24.20 -5 -4 10 306.67 17.40 -5 -4 10 283.47 18.50 4 4 -10 37.70 12.90 -4 -4 10 32.10 9.70 -4 -4 10 46.20 10.10 3 4 -10 109.19 14.30 3 4 -10 105.29 12.70 -3 -4 10 106.89 14.40 2 4 -10 300.77 21.40 2 4 -10 305.27 17.70 -2 -4 10 287.07 18.20 -2 -4 10 251.07 15.90 1 4 -10 6.20 10.70 1 4 -10 -7.10 10.30 -1 -4 10 16.20 7.00 -1 -4 10 -8.50 9.50 0 4 -10 542.55 24.90 0 4 -10 480.95 24.50 0 -4 10 501.05 24.90 -1 4 -10 202.38 18.30 -1 4 -10 224.58 20.90 1 -4 10 189.18 19.70 -2 4 -10 140.49 20.20 -2 4 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32.50 16.60 -7 -3 16 24.40 13.60 6 3 -16 19.70 16.70 -6 -3 16 29.00 12.50 5 3 -16 22.60 15.70 -5 -3 16 29.70 11.60 -5 -3 16 29.40 10.90 4 3 -16 -10.70 14.40 -4 -3 16 3.30 9.80 -4 -3 16 15.70 10.50 3 3 -16 107.19 17.40 -3 -3 16 144.89 17.80 2 3 -16 18.30 14.30 -2 -3 16 21.10 11.30 1 3 -16 129.39 17.40 -1 -3 16 159.38 19.90 0 3 -16 99.49 15.80 0 -3 16 101.69 15.80 -1 3 -16 14.10 13.00 -1 3 -16 36.90 14.00 1 -3 16 1.20 12.80 -2 3 -16 94.39 15.40 -2 3 -16 121.99 18.30 2 -3 16 119.99 17.60 -3 3 -16 47.00 13.50 -3 3 -16 73.09 17.90 3 -3 16 44.50 15.60 -4 3 -16 24.60 18.00 -4 3 -16 9.10 12.50 4 -3 16 29.20 16.20 -5 3 -16 127.79 21.00 5 -3 16 84.59 19.10 -6 3 -16 29.70 19.10 6 -3 16 11.60 18.10 -7 3 -16 80.19 20.70 7 -3 16 46.50 21.30 10 2 -16 53.69 21.80 -10 -2 16 37.00 19.40 9 2 -16 47.10 19.50 -9 -2 16 36.00 16.60 8 2 -16 24.50 16.90 -8 -2 16 26.70 14.80 7 2 -16 52.69 17.00 -7 -2 16 61.79 15.00 6 2 -16 15.20 14.90 -6 -2 16 25.50 13.00 5 2 -16 19.40 15.30 -5 -2 16 25.80 11.50 -5 -2 16 52.69 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-26.90 17.90 4 -4 -20 1.20 10.90 -4 4 20 12.60 17.30 3 -4 -20 21.80 12.00 -3 4 20 23.00 16.50 2 -4 -20 13.80 12.20 -2 4 20 3.20 15.60 1 -4 -20 52.89 13.70 -1 4 20 36.70 16.40 0 -4 -20 40.20 13.30 0 4 20 2.40 14.80 -1 -4 -20 11.80 13.60 -2 -4 -20 73.29 15.80 2 4 20 91.29 16.00 2 4 20 71.29 16.30 -3 -4 -20 9.10 15.00 3 4 20 -11.00 14.00 3 4 20 17.40 14.80 -4 -4 -20 21.40 16.50 4 4 20 36.50 16.30 -5 -4 -20 82.99 19.40 5 4 20 115.59 19.60 -6 -4 -20 14.00 17.50 6 4 20 34.20 17.30 -7 -4 -20 57.59 19.70 7 4 20 45.60 18.70 -8 -4 -20 56.09 20.20 8 4 20 46.20 20.00 5 -5 -20 6.90 11.30 -5 5 20 -0.40 18.80 4 -5 -20 -0.80 11.10 -4 5 20 18.50 18.60 3 -5 -20 10.60 11.70 -3 5 20 -17.10 16.60 2 -5 -20 45.60 13.90 -2 5 20 33.30 17.30 1 -5 -20 -4.00 12.00 -1 5 20 -6.40 15.70 0 -5 -20 26.70 13.80 0 5 20 26.00 15.90 -1 -5 -20 73.59 15.90 1 5 20 47.50 16.40 -2 -5 -20 4.00 14.80 2 5 20 -7.80 13.90 2 5 20 10.90 16.50 -3 -5 -20 110.19 18.20 3 5 20 121.99 18.20 3 5 20 80.39 16.60 -4 -5 -20 57.59 18.00 4 5 20 22.40 14.50 4 5 20 34.30 17.00 -5 -5 -20 2.20 16.20 5 5 20 9.00 16.40 -6 -5 -20 85.69 20.30 6 5 20 81.59 19.60 -7 -5 -20 -8.20 18.00 7 5 20 14.10 17.90 -8 -5 -20 67.69 21.60 8 5 20 33.30 18.10 5 -6 -20 16.40 11.80 -5 6 20 -21.50 20.50 4 -6 -20 10.40 11.40 -4 6 20 7.40 19.10 3 -6 -20 17.70 12.50 -3 6 20 11.80 18.20 2 -6 -20 -7.60 11.80 -2 6 20 -13.40 16.40 1 -6 -20 42.30 14.30 -1 6 20 -0.40 16.60 0 -6 -20 27.40 13.90 0 6 20 6.90 16.90 -1 -6 -20 18.40 14.70 1 6 20 -22.40 15.10 2 6 20 51.59 16.80 -3 -6 -20 29.30 16.80 3 6 20 4.10 14.70 3 6 20 25.10 15.50 -4 -6 -20 38.30 16.70 4 6 20 33.10 15.80 4 6 20 67.99 17.40 -5 -6 -20 41.30 18.40 5 6 20 18.50 14.70 5 6 20 73.59 17.80 -6 -6 -20 17.10 17.00 6 6 20 21.50 16.50 -7 -6 -20 57.59 20.10 7 6 20 90.19 19.20 -8 -6 -20 49.10 22.00 8 6 20 41.40 18.50 4 -7 -20 24.90 12.60 -4 7 20 -1.40 20.50 3 -7 -20 -23.30 11.10 -3 7 20 -25.90 19.00 2 -7 -20 30.50 13.80 -2 7 20 -0.40 18.80 1 -7 -20 21.80 14.20 -1 7 20 24.00 17.90 0 -7 -20 9.40 14.00 0 7 20 -28.00 16.20 -1 -7 -20 38.80 15.70 1 7 20 34.20 17.20 -2 -7 -20 11.60 15.40 2 7 20 -1.70 15.90 -3 -7 -20 47.80 17.60 3 7 20 22.00 16.40 -4 -7 -20 78.49 18.90 4 7 20 67.29 17.60 4 7 20 88.79 17.80 -5 -7 -20 -3.20 16.70 5 7 20 -1.30 14.90 5 7 20 47.30 16.80 -6 -7 -20 52.49 18.80 6 7 20 19.80 15.00 6 7 20 34.70 17.60 -7 -7 -20 41.00 20.30 7 7 20 20.10 17.40 7 7 20 6.70 15.80 -8 -7 -20 45.40 20.90 8 7 20 27.70 17.70 3 -8 -20 19.80 13.00 -3 8 20 -28.80 20.40 2 -8 -20 5.30 12.90 -2 8 20 -40.00 19.20 1 -8 -20 26.40 14.10 -1 8 20 -2.70 18.50 0 -8 -20 27.70 14.90 0 8 20 -0.30 18.40 -1 -8 -20 10.80 14.90 1 8 20 -24.90 16.10 -2 -8 -20 57.39 17.10 2 8 20 6.70 17.10 -3 -8 -20 60.89 18.10 3 8 20 36.40 17.50 -4 -8 -20 26.80 17.20 4 8 20 -1.70 16.10 -5 -8 -20 29.00 18.70 5 8 20 64.39 17.10 5 8 20 46.10 17.30 -6 -8 -20 29.60 19.00 6 8 20 42.10 16.60 -7 -8 -20 25.40 20.20 7 8 20 19.60 16.30 7 8 20 18.90 15.60 -8 -8 -20 48.20 21.90 8 8 20 25.90 15.90 8 8 20 50.09 17.50 2 -9 -20 5.90 12.70 -2 9 20 -23.30 21.10 1 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20 -28.10 20.20 -4 -11 -20 13.60 21.10 4 11 20 16.00 20.80 -5 -11 -20 15.40 21.20 5 11 20 -7.90 19.20 -6 -11 -20 53.59 23.60 6 11 20 29.60 19.60 -1 -1 21 36.90 13.50 0 -1 21 11.90 12.80 -1 1 -21 25.30 20.70 1 -1 21 40.70 14.50 -1 0 21 -25.10 16.80 0 0 -21 36.80 13.60 0 0 21 21.50 12.60 -1 0 -21 35.80 14.40 1 0 21 38.30 14.20 -2 0 -21 24.20 15.40 2 0 21 9.30 13.30 -3 0 -21 76.19 17.50 3 0 21 32.90 14.70 -4 1 21 37.40 16.80 -3 1 21 28.40 16.10 1 -1 -21 54.99 13.50 0 -1 -21 10.30 12.10 0 1 21 8.20 11.40 -1 -1 -21 39.40 14.60 1 1 21 37.90 13.10 -2 -1 -21 83.19 16.60 2 1 21 53.79 14.60 -3 -1 -21 2.10 15.30 3 1 21 -5.70 13.60 -4 -1 -21 104.99 18.80 4 1 21 59.49 17.10 -4 2 21 -2.10 17.20 -3 2 21 6.10 16.10 2 -2 -21 50.39 13.00 -2 2 21 8.70 15.10 1 -2 -21 2.00 11.50 -1 2 21 -9.50 13.40 0 -2 -21 65.69 14.60 -1 -2 -21 52.99 14.30 1 2 21 22.40 12.60 -2 -2 -21 2.00 13.70 2 2 21 4.70 12.70 -3 -2 -21 30.40 16.20 3 2 21 57.89 15.10 -4 -2 -21 9.80 15.50 4 2 21 -0.90 14.30 -5 -2 -21 51.89 18.30 5 2 21 31.00 16.50 -4 3 21 0.80 17.90 3 -3 -21 29.80 12.40 -3 3 21 0.20 16.60 2 -3 -21 0.90 11.60 -2 3 21 -16.10 14.90 1 -3 -21 53.29 13.90 -1 3 21 2.50 15.30 0 -3 -21 25.00 13.00 0 3 21 -34.20 13.80 -1 -3 -21 23.30 13.70 -2 -3 -21 44.00 15.60 2 3 21 20.10 13.50 -3 -3 -21 33.20 15.50 3 3 21 6.10 13.50 -4 -3 -21 49.30 16.80 4 3 21 48.60 16.90 -5 -3 -21 88.49 19.40 5 3 21 50.19 17.20 -6 -3 -21 24.10 18.20 6 3 21 22.30 17.10 4 -4 -21 6.90 11.60 -4 4 21 -0.30 18.60 3 -4 -21 8.80 12.20 -3 4 21 -8.00 16.50 2 -4 -21 51.59 13.70 -2 4 21 21.50 17.30 1 -4 -21 3.80 12.50 -1 4 21 -13.00 16.00 0 -4 -21 22.30 13.50 0 4 21 0.60 15.20 -1 -4 -21 67.09 15.40 1 4 21 54.09 16.40 -2 -4 -21 0.00 13.90 2 4 21 16.00 13.20 -3 -4 -21 25.80 15.80 3 4 21 66.79 16.20 -4 -4 -21 60.99 17.50 4 4 21 40.40 16.60 -5 -4 -21 20.00 17.10 5 4 21 31.50 16.70 -6 -4 -21 93.99 20.50 6 4 21 45.20 17.90 4 -5 -21 19.90 12.50 -4 5 21 -9.50 19.00 3 -5 -21 18.10 12.60 -3 5 21 -3.50 18.10 2 -5 -21 4.30 12.30 -2 5 21 -15.20 17.20 1 -5 -21 17.10 13.20 -1 5 21 16.40 16.90 0 -5 -21 42.10 14.70 0 5 21 28.20 17.30 -1 -5 -21 19.50 14.50 1 5 21 -21.10 15.40 -2 -5 -21 67.99 16.80 2 5 21 53.89 16.90 -3 -5 -21 23.80 16.00 3 5 21 44.90 16.10 3 5 21 -13.20 14.90 -4 -5 -21 40.80 17.20 4 5 21 5.30 15.10 -5 -5 -21 94.39 19.20 5 5 21 106.99 19.90 -6 -5 -21 48.80 18.50 6 5 21 20.10 18.00 -7 -5 -21 88.79 21.40 7 5 21 67.59 20.20 3 -6 -21 -20.40 11.60 -3 6 21 -29.80 18.80 2 -6 -21 18.60 13.50 -2 6 21 -33.10 17.30 1 -6 -21 33.50 14.30 -1 6 21 8.20 18.00 0 -6 -21 5.70 13.50 0 6 21 -28.10 16.20 -1 -6 -21 37.10 15.50 1 6 21 20.00 17.20 -2 -6 -21 18.90 15.20 2 6 21 -10.30 16.50 -3 -6 -21 60.49 17.40 3 6 21 16.40 16.80 -4 -6 -21 53.79 17.60 4 6 21 86.79 18.30 4 6 21 36.10 16.80 -5 -6 -21 5.60 17.40 5 6 21 18.00 16.80 -6 -6 -21 83.79 20.30 6 6 21 103.09 19.90 -7 -6 -21 15.70 18.70 7 6 21 19.70 17.40 3 -7 -21 12.50 13.00 -3 7 21 -18.80 21.10 2 -7 -21 -11.20 12.00 -2 7 21 -9.40 20.00 1 -7 -21 8.20 13.80 -1 7 21 -6.20 18.90 0 -7 -21 56.79 15.70 0 7 21 -20.10 17.70 -1 -7 -21 -10.10 13.80 1 7 21 -14.20 17.60 -2 -7 -21 76.59 18.10 2 7 21 16.60 16.90 -3 -7 -21 73.09 18.40 3 7 21 33.80 18.00 -4 -7 -21 19.40 17.40 4 7 21 -3.40 16.20 -5 -7 -21 75.99 19.50 5 7 21 40.10 17.90 5 7 21 90.99 18.90 -6 -7 -21 -3.10 18.10 6 7 21 -5.30 16.90 6 7 21 31.90 17.90 -7 -7 -21 35.70 23.50 7 7 21 48.00 18.00 2 -8 -21 13.50 14.20 -2 8 21 -28.60 21.00 1 -8 -21 25.70 14.70 -1 8 21 11.80 21.10 0 -8 -21 4.60 14.50 0 8 21 -33.60 18.40 -1 -8 -21 12.60 16.00 1 8 21 18.00 19.20 -2 -8 -21 6.10 16.00 2 8 21 -14.00 17.80 -3 -8 -21 17.90 17.40 3 8 21 13.30 19.10 -4 -8 -21 66.69 19.00 4 8 21 28.30 19.30 -5 -8 -21 5.90 17.40 5 8 21 37.90 16.70 5 8 21 -28.40 16.70 -6 -8 -21 34.80 22.20 6 8 21 47.00 17.70 6 8 21 13.90 17.80 -7 -8 -21 47.30 22.80 7 8 21 11.70 17.70 7 8 21 21.50 18.00 -1 9 21 -24.80 21.90 0 -9 -21 23.00 15.70 0 9 21 -4.60 21.40 -1 -9 -21 -8.00 15.00 1 9 21 -26.50 19.60 -2 -9 -21 51.99 17.80 2 9 21 10.30 20.10 -3 -9 -21 24.30 18.00 3 9 21 3.60 19.20 -4 -9 -21 12.80 18.00 4 9 21 -24.30 18.50 -5 -9 -21 68.69 22.60 5 9 21 35.00 19.60 -6 -9 -21 23.40 22.70 6 9 21 5.80 18.20 6 9 21 35.60 16.80 -1 -10 -21 44.60 17.70 1 10 21 -21.30 22.00 -2 -10 -21 31.40 17.70 2 10 21 -11.50 21.90 -3 -10 -21 11.10 20.00 3 10 21 -4.80 21.20 -4 -10 -21 36.50 22.40 4 10 21 -13.20 20.60 -5 -10 -21 35.40 23.10 5 10 21 -15.50 19.50 1 -2 -22 74.29 14.70 0 -2 -22 13.30 13.00 -1 -2 -22 34.90 14.20 1 2 22 32.40 16.20 -2 -2 -22 43.40 15.90 2 2 22 46.20 14.10 2 -3 -22 17.30 13.00 -2 3 22 4.00 17.10 1 -3 -22 21.90 13.20 -1 3 22 -28.50 15.70 0 -3 -22 59.79 14.70 -1 -3 -22 10.40 13.90 -2 -3 -22 -0.80 14.00 2 3 22 10.70 13.20 -3 -3 -22 23.90 16.40 3 3 22 46.70 15.70 4 3 22 -0.20 14.80 2 -4 -22 -5.00 12.30 -2 4 22 -9.80 17.70 1 -4 -22 59.49 14.70 -1 4 22 -12.90 17.30 0 -4 -22 22.60 14.00 0 4 22 -17.10 16.10 -1 -4 -22 16.50 13.90 1 4 22 -33.20 15.30 -2 -4 -22 61.99 16.60 -3 -4 -22 4.50 15.00 3 4 22 21.20 15.00 -4 -4 -22 28.40 17.30 4 4 22 22.80 15.80 2 -5 -22 16.30 13.70 -2 5 22 -12.40 19.40 1 -5 -22 26.10 13.80 0 -5 -22 19.90 14.60 0 5 22 6.60 18.00 -1 -5 -22 54.79 16.00 1 5 22 -19.60 16.80 -2 -5 -22 38.00 15.40 2 5 22 -18.30 16.40 -3 -5 -22 51.99 17.40 -4 -5 -22 43.20 17.20 4 5 22 62.39 17.50 -5 -5 -22 19.30 18.40 5 5 22 25.50 17.00 1 -6 -22 -7.10 13.60 -1 6 22 -38.60 19.00 0 -6 -22 23.20 14.60 0 6 22 -6.20 19.00 -1 -6 -22 23.50 15.10 1 6 22 -29.60 17.30 -2 -6 -22 60.49 17.20 2 6 22 7.60 18.50 -3 -6 -22 62.19 17.90 3 6 22 -11.20 17.90 -4 -6 -22 28.10 17.60 4 6 22 -12.60 27.90 4 6 22 34.10 16.80 -5 -6 -22 51.79 19.70 5 6 22 78.59 19.20 0 -7 -22 17.20 15.30 0 7 22 -27.40 19.40 -1 -7 -22 50.29 16.70 1 7 22 12.00 20.10 -2 -7 -22 -15.90 15.70 2 7 22 -17.20 19.00 -3 -7 -22 34.50 17.30 3 7 22 1.10 18.60 -4 -7 -22 57.79 19.70 4 7 22 32.60 19.30 -5 -7 -22 20.00 18.80 5 7 22 35.10 17.10 -1 -8 -22 -9.80 15.10 1 8 22 -35.20 20.10 -2 -8 -22 22.40 16.50 2 8 22 -10.40 20.40 -3 -8 -22 31.70 18.60 3 8 22 -3.60 20.00 -4 -8 -22 -6.10 17.20 4 8 22 -12.50 19.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 36760 _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_2c _database_code_depnum_ccdc_archive 'CCDC 2348807' loop_ _audit_author_name _audit_author_address 'Weikang Wu' ;Anhui Normal University China ; _audit_update_record ; 2024-05-29 deposited with the CCDC. 2024-11-12 downloaded from the CCDC. ; _audit_creation_date 2024-04-16 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C64 H91 Er N6 O Si' _chemical_formula_sum 'C64 H91 Er N6 O Si' _chemical_formula_weight 1155.77 _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 0.0033 0.0016 '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' Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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 triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.1343(18) _cell_length_b 13.9845(19) _cell_length_c 18.709(3) _cell_angle_alpha 73.486(2) _cell_angle_beta 84.862(2) _cell_angle_gamma 71.051(2) _cell_volume 3116.1(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9371 _cell_measurement_temperature 300 _cell_measurement_theta_max 27.35 _cell_measurement_theta_min 2.27 _shelx_estimated_absorpt_T_max 0.776 _shelx_estimated_absorpt_T_min 0.756 _exptl_absorpt_coefficient_mu 1.409 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.3513 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1187 before and 0.0456 after correction. The Ratio of minimum to maximum transmission is 0.4712. The \l/2 correction factor is Not present.' _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.232 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1214 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.19 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0307 _diffrn_reflns_av_unetI/netI 0.0401 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 36406 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.481 _diffrn_reflns_theta_min 1.135 _diffrn_ambient_temperature 300 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 12035 _reflns_number_total 14091 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _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 v8.37A (Bruker, 2015)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _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 1.765 _refine_diff_density_min -0.896 _refine_diff_density_rms 0.070 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 985 _refine_ls_number_reflns 14091 _refine_ls_number_restraints 1227 _refine_ls_R_factor_all 0.0472 _refine_ls_R_factor_gt 0.0373 _refine_ls_restrained_S_all 1.051 _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^)+(0.0542P)^2^+0.9758P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0924 _refine_ls_wR_factor_ref 0.0972 _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 C12-C11 = C13-C12 = C14-C13 = C15-C14 1.54 with sigma of 0.001 N5-C39 = N5-C43 = N5-C38 1.48 with sigma of 0.001 N2-C11 = N2-C15 = N2-C10 1.48 with sigma of 0.001 C12-C13 = C13-C14 1.54 with sigma of 0.02 C40-C39 = C41-C40 = C42-C41 = C43-C42 1.54 with sigma of 0.001 C12-C14 2.515 with sigma of 0.04 C9-C10 \\sim C9-C10A with sigma of 0.02 N2-C10 \\sim N2A-C10A \\sim N2-C15 \\sim N2A-C15A \\sim N2A-C11A \\sim N2-C11 with sigma of 0.02 C15-C14 \\sim C15A-C14A \\sim C14A-C13A \\sim C14-C13 \\sim C13A-C12A \\sim C13-C12 \\sim C12A-C11A ~ C12-C11 with sigma of 0.02 Er1-C57 \\sim Er1-C57A with sigma of 0.02 Si1A-C57A \\sim Si1-C57 \\sim Si1-C60 \\sim Si1A-C59A \\sim Si1A-C58A \\sim Si1-C58 \\sim Si1A-C60A ~ Si1-C59 with sigma of 0.02 C57A-C58A \\sim C57A-C59A \\sim C57A-C60A with sigma of 0.02 C58A-C59A \\sim C58A-C60A \\sim C59A-C60A with sigma of 0.02 Er1-C57A \\sim Er1-C57 with sigma of 0.02 Si1-C57 \\sim Si1A-C57A with sigma of 0.02 C38A-C37 \\sim C38-C37 with sigma of 0.02 N5A-C38A \\sim N5-C38 \\sim N5-C43 \\sim N5A-C43A \\sim N5A-C39A \\sim N5-C39 with sigma of 0.02 C43-C42 \\sim C43A-C42A \\sim C42-C41 \\sim C42A-C41A \\sim C41-C40 \\sim C41A-C40A \\sim C40A-C39A ~ C40-C39 with sigma of 0.02 O1-C61A \\sim O1-C61 \\sim O1-C64A \\sim O1-C64 with sigma of 0.02 C62A-C61A \\sim C62-C61 \\sim C63A-C62A \\sim C63-C62 \\sim C64A-C63A \\sim C64-C63 with sigma of 0.02 3. Restrained planarity C22, C20, C19, C17, C21, C18, C23, C26, N3 with sigma of 0.1 C22A, C20A, C19A, C17, C21A, C18A, C23A, C26A, N3 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C9 \\sim N2 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim N2A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Si1 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim Si1A \\sim C57A \\sim C58A \\sim C59A \\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C37 \\sim N5 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim N5A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O1 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C61A \\sim C62A \\sim C63A \\sim C64A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 5. Same fragment restrains {Er1, Si1A, C57A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04 as in {Er1, Si1, C57, C58, C59, C60} {C9, N2A, C10A, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C9, N2, C10, C11, C12, C13, C14, C15} {C17, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28} {O1, C61A, C62A, C63A, C64A} sigma for 1-2: 0.02, 1-3: 0.04 as in {O1, C61, C62, C63, C64} {C37, N5A, C38A, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C37, N5, C38, C39, C40, C41, C42, C43} 6. Others Sof(Si1A)=Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58D)=Sof(H58E)= Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)= Sof(H60E)=Sof(H60F)=1-FVAR(1) Sof(Si1)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)= Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)= FVAR(1) Sof(H9BC)=Sof(H9BD)=Sof(N2A)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)= Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)= Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(2) Sof(H9AA)=Sof(H9AB)=Sof(N2)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)= Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)= Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(2) Sof(H37C)=Sof(H37D)=Sof(N5A)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)= Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)= Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(3) Sof(H37A)=Sof(H37B)=Sof(N5)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)= Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)= Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(3) Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)= Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(4) Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)= Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=FVAR(4) Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)= Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)= Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26A)=Sof(C27A)= Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(5) Sof(C18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)= Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)= Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)= Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(5) Fixed X: C13(0.67372) Fixed Z: C13(0.04143) 7.a Ternary CH refined with riding coordinates: C23(H23), C26(H26), C51(H51), C54(H54), C23A(H23A), C26A(H26A) 7.b Secondary CH2 refined with riding coordinates: C57(H57A,H57B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A, H64B), C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B), C11(H11A,H11B), C12(H12A, H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C37(H37A,H37B), C37(H37C,H37D), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C57A(H57C,H57D), C10A(H10C,H10D), C11A(H11C, H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C, H42D), C43A(H43C,H43D), C61A(H61C,H61D), C62A(H62C,H62D), C63A(H63C,H63D), C64A(H64C,H64D) 7.c Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C19(H19), C20(H20), C21(H21), C32(H32), C33(H33), C34(H34), C35(H35), C44(H44), C47(H47), C48(H48), C49(H49), C19A(H19A), C20A(H20A), C21A(H21A) 7.d Idealised Me refined as rotating group: C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C24(H24A,H24B, H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C52(H52A, H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C27A(H27D,H27E,H27F), C28A(H28D, H28E,H28F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F) ; _atom_sites_solution_hydrogens geom _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 Er1 Er 0.66603(2) 0.72330(2) 0.24103(2) 0.04176(6) Uani 1 1 d D . . . . Si1 Si 0.5054(2) 0.51408(18) 0.3098(2) 0.0855(8) Uani 0.689(6) 1 d D U P A 1 C57 C 0.5957(8) 0.5831(7) 0.2488(5) 0.0698(18) Uani 0.689(6) 1 d D U P A 1 H57A H 0.562934 0.603410 0.200067 0.084 Uiso 0.689(6) 1 calc R U P A 1 H57B H 0.660568 0.525371 0.247320 0.084 Uiso 0.689(6) 1 calc R U P A 1 C58 C 0.5806(8) 0.4096(9) 0.3896(6) 0.149(4) Uani 0.689(6) 1 d D U P A 1 H58A H 0.629140 0.353180 0.371941 0.224 Uiso 0.689(6) 1 calc R U P A 1 H58B H 0.530913 0.383711 0.424235 0.224 Uiso 0.689(6) 1 calc R U P A 1 H58C H 0.620801 0.437730 0.413977 0.224 Uiso 0.689(6) 1 calc R U P A 1 C59 C 0.4358(10) 0.4614(10) 0.2567(7) 0.175(5) Uani 0.689(6) 1 d D U P A 1 H59A H 0.392059 0.517937 0.218564 0.263 Uiso 0.689(6) 1 calc R U P A 1 H59B H 0.390942 0.426074 0.289673 0.263 Uiso 0.689(6) 1 calc R U P A 1 H59C H 0.487953 0.412614 0.234115 0.263 Uiso 0.689(6) 1 calc R U P A 1 C60 C 0.3853(9) 0.5996(10) 0.3448(8) 0.166(5) Uani 0.689(6) 1 d D U P A 1 H60A H 0.406354 0.643588 0.367716 0.250 Uiso 0.689(6) 1 calc R U P A 1 H60B H 0.349644 0.557206 0.380799 0.250 Uiso 0.689(6) 1 calc R U P A 1 H60C H 0.337124 0.642668 0.304018 0.250 Uiso 0.689(6) 1 calc R U P A 1 O1 O 0.4915(2) 0.8231(2) 0.18936(16) 0.0707(7) Uani 1 1 d D U . . . C61 C 0.4499(7) 0.8214(9) 0.1202(5) 0.095(2) Uani 0.642(8) 1 d D U P B 1 H61A H 0.499698 0.766955 0.100278 0.113 Uiso 0.642(8) 1 calc R U P B 1 H61B H 0.438814 0.888556 0.083228 0.113 Uiso 0.642(8) 1 calc R U P B 1 C62 C 0.3477(7) 0.8000(8) 0.1400(6) 0.105(2) Uani 0.642(8) 1 d D U P B 1 H62A H 0.359139 0.724915 0.155815 0.126 Uiso 0.642(8) 1 calc R U P B 1 H62B H 0.298807 0.831051 0.097695 0.126 Uiso 0.642(8) 1 calc R U P B 1 C63 C 0.3018(7) 0.8496(9) 0.2040(6) 0.105(2) Uani 0.642(8) 1 d D U P B 1 H63A H 0.260651 0.923187 0.185449 0.127 Uiso 0.642(8) 1 calc R U P B 1 H63B H 0.256564 0.812839 0.236434 0.127 Uiso 0.642(8) 1 calc R U P B 1 C64 C 0.4034(6) 0.8360(11) 0.2440(5) 0.084(2) Uani 0.642(8) 1 d D U P B 1 H64A H 0.395504 0.897260 0.261256 0.100 Uiso 0.642(8) 1 calc R U P B 1 H64B H 0.417930 0.774731 0.286700 0.100 Uiso 0.642(8) 1 calc R U P B 1 N1 N 0.8093(2) 0.7021(2) 0.06761(16) 0.0550(7) Uani 1 1 d . . . . . N3 N 0.6735(2) 0.9152(2) 0.19718(15) 0.0486(6) Uani 1 1 d . . . . . N4 N 0.62355(19) 0.7852(2) 0.42088(14) 0.0428(5) Uani 1 1 d . . . . . N6 N 0.8408(2) 0.6004(2) 0.29538(14) 0.0443(6) Uani 1 1 d . . . . . C1 C 0.7564(3) 0.7534(3) 0.11975(17) 0.0495(7) Uani 1 1 d . . . . . C2 C 0.7649(3) 0.8542(3) 0.09417(17) 0.0490(7) Uani 1 1 d . . . . . C3 C 0.8247(3) 0.8641(3) 0.02484(19) 0.0564(8) Uani 1 1 d . . . . . C4 C 0.8636(3) 0.9416(4) -0.0221(2) 0.0752(11) Uani 1 1 d . . . . . H4 H 0.849914 1.006236 -0.012248 0.090 Uiso 1 1 calc R U . . . C5 C 0.9231(4) 0.9199(5) -0.0835(3) 0.0993(17) Uani 1 1 d . . . . . H5 H 0.949517 0.970757 -0.115400 0.119 Uiso 1 1 calc R U . . . C6 C 0.9441(4) 0.8239(6) -0.0985(3) 0.1039(19) Uani 1 1 d . . . . . H6 H 0.982174 0.812608 -0.141252 0.125 Uiso 1 1 calc R U . . . C7 C 0.9104(4) 0.7456(4) -0.0522(3) 0.0829(13) Uani 1 1 d . . . . . H7 H 0.926599 0.680595 -0.061774 0.100 Uiso 1 1 calc R U . . . C8 C 0.8504(3) 0.7664(3) 0.01041(19) 0.0598(9) Uani 1 1 d . . . . . C9 C 0.8185(3) 0.5936(3) 0.0726(3) 0.0721(11) Uani 1 1 d D U . . . H9AA H 0.825009 0.553677 0.124640 0.087 Uiso 0.580(5) 1 calc R U P C 1 H9AB H 0.883632 0.563175 0.047378 0.087 Uiso 0.580(5) 1 calc R U P C 1 H9BC H 0.813938 0.555884 0.124437 0.087 Uiso 0.420(5) 1 calc R U P C 2 H9BD H 0.888143 0.559753 0.053741 0.087 Uiso 0.420(5) 1 calc R U P C 2 N2 N 0.7272(6) 0.4733(7) 0.0620(5) 0.112(2) Uani 0.580(5) 1 d D U P C 1 C10 C 0.7241(13) 0.5846(7) 0.0389(10) 0.097(3) Uani 0.580(5) 1 d D U P C 1 H10A H 0.657670 0.627798 0.055650 0.117 Uiso 0.580(5) 1 calc R U P C 1 H10B H 0.726932 0.608736 -0.015006 0.117 Uiso 0.580(5) 1 calc R U P C 1 C11 C 0.7876(9) 0.4164(7) 0.0079(6) 0.136(2) Uani 0.580(5) 1 d D U P C 1 H11A H 0.860222 0.420690 0.001796 0.164 Uiso 0.580(5) 1 calc R U P C 1 H11B H 0.751865 0.445401 -0.040242 0.164 Uiso 0.580(5) 1 calc R U P C 1 C12 C 0.7889(4) 0.3021(7) 0.0420(8) 0.143(3) Uani 0.580(5) 1 d D U P C 1 H12A H 0.815790 0.277323 0.092811 0.171 Uiso 0.580(5) 1 calc R U P C 1 H12B H 0.836089 0.257405 0.013406 0.171 Uiso 0.580(5) 1 calc R U P C 1 C13 C 0.673720 0.2965(6) 0.041430 0.131(3) Uani 0.580(5) 1 d D U P C 1 H13A H 0.640977 0.332034 -0.007433 0.157 Uiso 0.580(5) 1 calc R U P C 1 H13B H 0.673894 0.224168 0.054986 0.157 Uiso 0.580(5) 1 calc R U P C 1 C14 C 0.6131(10) 0.3526(7) 0.0999(6) 0.151(3) Uani 0.580(5) 1 d D U P C 1 H14A H 0.647327 0.317470 0.148292 0.181 Uiso 0.580(5) 1 calc R U P C 1 H14B H 0.539153 0.352050 0.103867 0.181 Uiso 0.580(5) 1 calc R U P C 1 C15 C 0.6166(7) 0.4663(7) 0.0737(8) 0.139(3) Uani 0.580(5) 1 d D U P C 1 H15A H 0.576604 0.501796 0.027385 0.167 Uiso 0.580(5) 1 calc R U P C 1 H15B H 0.581179 0.502808 0.110556 0.167 Uiso 0.580(5) 1 calc R U P C 1 C16 C 0.7239(3) 0.9316(3) 0.13435(18) 0.0508(7) Uani 1 1 d . . . . . H16 H 0.733811 0.996890 0.114469 0.061 Uiso 1 1 calc R U . . . C17 C 0.6369(3) 1.0003(3) 0.2319(2) 0.0605(9) Uani 1 1 d D U . . . C18 C 0.5344(8) 1.0736(9) 0.2093(7) 0.071(2) Uani 0.606(18) 1 d D U P D 1 C19 C 0.4949(9) 1.1566(8) 0.2444(7) 0.081(2) Uani 0.606(18) 1 d D U P D 1 H19 H 0.427224 1.205404 0.231331 0.098 Uiso 0.606(18) 1 calc R U P D 1 C20 C 0.5527(11) 1.1659(8) 0.2957(7) 0.085(2) Uani 0.606(18) 1 d D U P D 1 H20 H 0.525231 1.220852 0.317767 0.102 Uiso 0.606(18) 1 calc R U P D 1 C21 C 0.6536(10) 1.0941(9) 0.3162(6) 0.076(2) Uani 0.606(18) 1 d D U P D 1 H21 H 0.692160 1.100976 0.352749 0.091 Uiso 0.606(18) 1 calc R U P D 1 C22 C 0.6984(8) 1.0123(8) 0.2839(5) 0.0660(19) Uani 0.606(18) 1 d D U P D 1 C23 C 0.4646(9) 1.0739(11) 0.1496(7) 0.078(2) Uani 0.606(18) 1 d D U P D 1 H23 H 0.478111 1.000972 0.148912 0.094 Uiso 0.606(18) 1 calc R U P D 1 C24 C 0.4902(13) 1.1357(13) 0.0719(8) 0.110(4) Uani 0.606(18) 1 d D U P D 1 H24A H 0.452682 1.209181 0.064862 0.164 Uiso 0.606(18) 1 calc R U P D 1 H24B H 0.467703 1.111840 0.034562 0.164 Uiso 0.606(18) 1 calc R U P D 1 H24C H 0.566315 1.124766 0.067815 0.164 Uiso 0.606(18) 1 calc R U P D 1 C25 C 0.3441(10) 1.1217(14) 0.1618(9) 0.109(4) Uani 0.606(18) 1 d D U P D 1 H25A H 0.324630 1.087226 0.210688 0.164 Uiso 0.606(18) 1 calc R U P D 1 H25B H 0.304048 1.112729 0.125047 0.164 Uiso 0.606(18) 1 calc R U P D 1 H25C H 0.327842 1.195252 0.157303 0.164 Uiso 0.606(18) 1 calc R U P D 1 C26 C 0.8126(9) 0.9409(9) 0.2993(7) 0.067(2) Uani 0.606(18) 1 d D U P D 1 H26 H 0.819085 0.876691 0.285420 0.080 Uiso 0.606(18) 1 calc R U P D 1 C27 C 0.8423(13) 0.9097(12) 0.3814(8) 0.086(3) Uani 0.606(18) 1 d D U P D 1 H27A H 0.847369 0.969589 0.394559 0.128 Uiso 0.606(18) 1 calc R U P D 1 H27B H 0.910338 0.855020 0.390297 0.128 Uiso 0.606(18) 1 calc R U P D 1 H27C H 0.787905 0.884886 0.411221 0.128 Uiso 0.606(18) 1 calc R U P D 1 C28 C 0.8889(12) 0.9954(12) 0.2481(11) 0.087(4) Uani 0.606(18) 1 d D U P D 1 H28A H 0.874725 1.003243 0.196924 0.131 Uiso 0.606(18) 1 calc R U P D 1 H28B H 0.962315 0.953273 0.260022 0.131 Uiso 0.606(18) 1 calc R U P D 1 H28C H 0.876808 1.063285 0.255648 0.131 Uiso 0.606(18) 1 calc R U P D 1 C29 C 0.6748(2) 0.7366(2) 0.36754(16) 0.0438(7) Uani 1 1 d . . . . . C30 C 0.7663(2) 0.6572(3) 0.40343(17) 0.0466(7) Uani 1 1 d . . . . . C31 C 0.7684(2) 0.6571(3) 0.48035(18) 0.0496(7) Uani 1 1 d . . . . . C32 C 0.8366(3) 0.5988(3) 0.5416(2) 0.0652(10) Uani 1 1 d . . . . . H32 H 0.897191 0.543439 0.537055 0.078 Uiso 1 1 calc R U . . . C33 C 0.8135(3) 0.6236(4) 0.6080(2) 0.0734(12) Uani 1 1 d . . . . . H33 H 0.858426 0.584295 0.648863 0.088 Uiso 1 1 calc R U . . . C34 C 0.7236(3) 0.7072(4) 0.6154(2) 0.0678(11) Uani 1 1 d . . . . . H34 H 0.710111 0.723423 0.660958 0.081 Uiso 1 1 calc R U . . . C35 C 0.6539(3) 0.7664(3) 0.55617(19) 0.0552(8) Uani 1 1 d . . . . . H35 H 0.593951 0.822114 0.561047 0.066 Uiso 1 1 calc R U . . . C36 C 0.6769(2) 0.7396(3) 0.48949(17) 0.0457(7) Uani 1 1 d . . . . . C37 C 0.5229(2) 0.8716(3) 0.40872(19) 0.0483(7) Uani 1 1 d D U . . . H37A H 0.504839 0.894177 0.356125 0.058 Uiso 0.409(13) 1 calc R U P E 1 H37B H 0.533522 0.930254 0.421546 0.058 Uiso 0.409(13) 1 calc R U P E 1 H37C H 0.512758 0.907539 0.356012 0.058 Uiso 0.591(13) 1 calc R U P E 2 H37D H 0.523908 0.921798 0.435145 0.058 Uiso 0.591(13) 1 calc R U P E 2 N5 N 0.3294(8) 0.8996(9) 0.4071(10) 0.056(2) Uani 0.409(13) 1 d D U P E 1 C38 C 0.4273(8) 0.8445(11) 0.4540(7) 0.051(3) Uani 0.409(13) 1 d D U P E 1 H38A H 0.440088 0.769209 0.467531 0.061 Uiso 0.409(13) 1 calc R U P E 1 H38B H 0.418329 0.866760 0.499402 0.061 Uiso 0.409(13) 1 calc R U P E 1 C39 C 0.2910(10) 1.0131(9) 0.4024(8) 0.063(2) Uani 0.409(13) 1 d D U P E 1 H39A H 0.345475 1.044768 0.378746 0.076 Uiso 0.409(13) 1 calc R U P E 1 H39B H 0.278879 1.022596 0.452155 0.076 Uiso 0.409(13) 1 calc R U P E 1 C40 C 0.1857(9) 1.0679(11) 0.3571(8) 0.084(3) Uani 0.409(13) 1 d D U P E 1 H40A H 0.196644 1.055384 0.308124 0.100 Uiso 0.409(13) 1 calc R U P E 1 H40B H 0.164948 1.143094 0.350497 0.100 Uiso 0.409(13) 1 calc R U P E 1 C41 C 0.0956(10) 1.0256(10) 0.3978(9) 0.085(3) Uani 0.409(13) 1 d D U P E 1 H41A H 0.093268 1.021728 0.450520 0.102 Uiso 0.409(13) 1 calc R U P E 1 H41B H 0.025502 1.066718 0.375472 0.102 Uiso 0.409(13) 1 calc R U P E 1 C42 C 0.1359(9) 0.9160(10) 0.3839(9) 0.085(3) Uani 0.409(13) 1 d D U P E 1 H42A H 0.144602 0.923632 0.330771 0.103 Uiso 0.409(13) 1 calc R U P E 1 H42B H 0.082570 0.880360 0.401718 0.103 Uiso 0.409(13) 1 calc R U P E 1 C43 C 0.2439(8) 0.8490(9) 0.4236(9) 0.074(3) Uani 0.409(13) 1 d D U P E 1 H43A H 0.231580 0.831909 0.477016 0.088 Uiso 0.409(13) 1 calc R U P E 1 H43B H 0.269185 0.783630 0.409545 0.088 Uiso 0.409(13) 1 calc R U P E 1 C44 C 0.8462(2) 0.5931(3) 0.36571(17) 0.0479(7) Uani 1 1 d . . . . . H44 H 0.905430 0.543342 0.392849 0.057 Uiso 1 1 calc R U . . . C45 C 0.9309(2) 0.5344(3) 0.26291(18) 0.0486(7) Uani 1 1 d . . . . . C46 C 1.0072(3) 0.5800(3) 0.22308(19) 0.0555(8) Uani 1 1 d . . . . . C47 C 1.0897(3) 0.5191(4) 0.1883(2) 0.0728(11) Uani 1 1 d . . . . . H47 H 1.139463 0.548596 0.160099 0.087 Uiso 1 1 calc R U . . . C48 C 1.1001(4) 0.4175(4) 0.1943(3) 0.0834(14) Uani 1 1 d . . . . . H48 H 1.157008 0.378236 0.170868 0.100 Uiso 1 1 calc R U . . . C49 C 1.0273(4) 0.3720(3) 0.2347(3) 0.0746(12) Uani 1 1 d . . . . . H49 H 1.035619 0.302080 0.238414 0.090 Uiso 1 1 calc R U . . . C50 C 0.9400(3) 0.4299(3) 0.2706(2) 0.0586(9) Uani 1 1 d . . . . . C51 C 1.0047(3) 0.6881(3) 0.2228(2) 0.0664(10) Uani 1 1 d . . . . . H51 H 0.929353 0.729467 0.227197 0.080 Uiso 1 1 calc R U . . . C52 C 1.0656(4) 0.6815(4) 0.2912(3) 0.0951(15) Uani 1 1 d . . . . . H52A H 1.029355 0.655672 0.335765 0.143 Uiso 1 1 calc R U . . . H52B H 1.067901 0.750108 0.289374 0.143 Uiso 1 1 calc R U . . . H52C H 1.137642 0.634716 0.291272 0.143 Uiso 1 1 calc R U . . . C53 C 1.0511(4) 0.7472(4) 0.1520(3) 0.0931(15) Uani 1 1 d . . . . . H53A H 1.126890 0.712287 0.149236 0.140 Uiso 1 1 calc R U . . . H53B H 1.039562 0.817942 0.153671 0.140 Uiso 1 1 calc R U . . . H53C H 1.015780 0.748287 0.108871 0.140 Uiso 1 1 calc R U . . . C54 C 0.8656(3) 0.3764(3) 0.3183(3) 0.0776(12) Uani 1 1 d . . . . . H54 H 0.798985 0.431132 0.324324 0.093 Uiso 1 1 calc R U . . . C55 C 0.9141(5) 0.3165(4) 0.3963(3) 0.1096(19) Uani 1 1 d . . . . . H55A H 0.974458 0.256742 0.392926 0.164 Uiso 1 1 calc R U . . . H55B H 0.860667 0.293317 0.428517 0.164 Uiso 1 1 calc R U . . . H55C H 0.937504 0.362032 0.416262 0.164 Uiso 1 1 calc R U . . . C56 C 0.8354(5) 0.3018(5) 0.2841(5) 0.137(3) Uani 1 1 d . . . . . H56A H 0.809645 0.338067 0.234113 0.205 Uiso 1 1 calc R U . . . H56B H 0.779984 0.278206 0.313451 0.205 Uiso 1 1 calc R U . . . H56C H 0.897617 0.242453 0.283311 0.205 Uiso 1 1 calc R U . . . C18A C 0.5374(11) 1.0782(14) 0.2234(11) 0.070(3) Uani 0.394(18) 1 d D U P D 2 C19A C 0.5180(13) 1.1464(12) 0.2694(10) 0.075(3) Uani 0.394(18) 1 d D U P D 2 H19A H 0.452054 1.199205 0.264936 0.090 Uiso 0.394(18) 1 calc R U P D 2 C20A C 0.5892(16) 1.1396(14) 0.3192(10) 0.079(3) Uani 0.394(18) 1 d D U P D 2 H20A H 0.571530 1.187698 0.347503 0.095 Uiso 0.394(18) 1 calc R U P D 2 C21A C 0.6869(15) 1.0635(14) 0.3292(9) 0.078(3) Uani 0.394(18) 1 d D U P D 2 H21A H 0.735728 1.059893 0.363694 0.094 Uiso 0.394(18) 1 calc R U P D 2 C22A C 0.7128(11) 0.9907(12) 0.2867(8) 0.067(2) Uani 0.394(18) 1 d D U P D 2 C23A C 0.4606(13) 1.0811(17) 0.1678(10) 0.078(3) Uani 0.394(18) 1 d D U P D 2 H23A H 0.481379 1.009832 0.161869 0.094 Uiso 0.394(18) 1 calc R U P D 2 C24A C 0.470(2) 1.1529(19) 0.0907(12) 0.114(6) Uani 0.394(18) 1 d D U P D 2 H24D H 0.468943 1.219936 0.095373 0.171 Uiso 0.394(18) 1 calc R U P D 2 H24E H 0.411507 1.162056 0.059864 0.171 Uiso 0.394(18) 1 calc R U P D 2 H24F H 0.537142 1.121804 0.068305 0.171 Uiso 0.394(18) 1 calc R U P D 2 C25A C 0.3447(14) 1.106(2) 0.1931(13) 0.103(5) Uani 0.394(18) 1 d D U P D 2 H25D H 0.342233 1.085639 0.246623 0.155 Uiso 0.394(18) 1 calc R U P D 2 H25E H 0.309222 1.068423 0.173885 0.155 Uiso 0.394(18) 1 calc R U P D 2 H25F H 0.308898 1.180190 0.174996 0.155 Uiso 0.394(18) 1 calc R U P D 2 C26A C 0.8248(13) 0.9130(13) 0.3004(11) 0.065(3) Uani 0.394(18) 1 d D U P D 2 H26A H 0.825633 0.852106 0.284020 0.078 Uiso 0.394(18) 1 calc R U P D 2 C27A C 0.8651(19) 0.8722(15) 0.3820(11) 0.077(4) Uani 0.394(18) 1 d D U P D 2 H27D H 0.862897 0.930481 0.400178 0.116 Uiso 0.394(18) 1 calc R U P D 2 H27E H 0.937700 0.825822 0.384261 0.116 Uiso 0.394(18) 1 calc R U P D 2 H27F H 0.819690 0.834902 0.412264 0.116 Uiso 0.394(18) 1 calc R U P D 2 C28A C 0.9075(18) 0.9613(16) 0.2522(16) 0.079(4) Uani 0.394(18) 1 d D U P D 2 H28D H 0.894750 0.971313 0.200453 0.119 Uiso 0.394(18) 1 calc R U P D 2 H28E H 0.979033 0.914701 0.265500 0.119 Uiso 0.394(18) 1 calc R U P D 2 H28F H 0.899868 1.027730 0.260829 0.119 Uiso 0.394(18) 1 calc R U P D 2 Si1A Si 0.5357(6) 0.5116(5) 0.3489(5) 0.0915(17) Uani 0.311(6) 1 d D U P A 2 C57A C 0.590(2) 0.5852(17) 0.2636(10) 0.081(4) Uani 0.311(6) 1 d D U P A 2 H57C H 0.530740 0.612420 0.228081 0.098 Uiso 0.311(6) 1 calc R U P A 2 H57D H 0.643639 0.530920 0.245962 0.098 Uiso 0.311(6) 1 calc R U P A 2 C58A C 0.5368(18) 0.3806(11) 0.3445(12) 0.136(6) Uani 0.311(6) 1 d D U P A 2 H58D H 0.520381 0.384289 0.294631 0.204 Uiso 0.311(6) 1 calc R U P A 2 H58E H 0.483892 0.358893 0.378137 0.204 Uiso 0.311(6) 1 calc R U P A 2 H58F H 0.606755 0.330785 0.358492 0.204 Uiso 0.311(6) 1 calc R U P A 2 C59A C 0.3961(13) 0.5758(17) 0.3729(13) 0.131(7) Uani 0.311(6) 1 d D U P A 2 H59D H 0.395714 0.618671 0.404902 0.197 Uiso 0.311(6) 1 calc R U P A 2 H59E H 0.363195 0.523230 0.398050 0.197 Uiso 0.311(6) 1 calc R U P A 2 H59F H 0.356499 0.618877 0.328128 0.197 Uiso 0.311(6) 1 calc R U P A 2 C60A C 0.6068(15) 0.4841(16) 0.4364(8) 0.127(6) Uani 0.311(6) 1 d D U P A 2 H60D H 0.682851 0.455527 0.429406 0.191 Uiso 0.311(6) 1 calc R U P A 2 H60E H 0.582547 0.434295 0.474894 0.191 Uiso 0.311(6) 1 calc R U P A 2 H60F H 0.592113 0.547954 0.450724 0.191 Uiso 0.311(6) 1 calc R U P A 2 N2A N 0.7390(11) 0.4829(10) 0.0259(7) 0.111(2) Uani 0.420(5) 1 d D U P C 2 C10A C 0.7324(18) 0.5890(12) 0.0294(15) 0.097(3) Uani 0.420(5) 1 d D U P C 2 H10C H 0.733838 0.632558 -0.021147 0.117 Uiso 0.420(5) 1 calc R U P C 2 H10D H 0.663636 0.619250 0.050870 0.117 Uiso 0.420(5) 1 calc R U P C 2 C11A C 0.6677(12) 0.4986(10) -0.0353(8) 0.127(3) Uani 0.420(5) 1 d D U P C 2 H11C H 0.689581 0.540390 -0.081227 0.153 Uiso 0.420(5) 1 calc R U P C 2 H11D H 0.594243 0.535693 -0.024535 0.153 Uiso 0.420(5) 1 calc R U P C 2 C12A C 0.6742(15) 0.3930(11) -0.0441(10) 0.145(3) Uani 0.420(5) 1 d D U P C 2 H12C H 0.601707 0.392185 -0.049299 0.174 Uiso 0.420(5) 1 calc R U P C 2 H12D H 0.712374 0.384635 -0.089850 0.174 Uiso 0.420(5) 1 calc R U P C 2 C13A C 0.7282(17) 0.3018(13) 0.0181(10) 0.151(3) Uani 0.420(5) 1 d D U P C 2 H13C H 0.805038 0.283640 0.008678 0.182 Uiso 0.420(5) 1 calc R U P C 2 H13D H 0.706294 0.242945 0.015540 0.182 Uiso 0.420(5) 1 calc R U P C 2 C14A C 0.7108(18) 0.3102(12) 0.0982(10) 0.155(3) Uani 0.420(5) 1 d D U P C 2 H14C H 0.767967 0.256730 0.130105 0.186 Uiso 0.420(5) 1 calc R U P C 2 H14D H 0.642675 0.300038 0.116774 0.186 Uiso 0.420(5) 1 calc R U P C 2 C15A C 0.7109(16) 0.4225(11) 0.0981(9) 0.136(3) Uani 0.420(5) 1 d D U P C 2 H15C H 0.639987 0.461154 0.112305 0.164 Uiso 0.420(5) 1 calc R U P C 2 H15D H 0.761767 0.415271 0.135264 0.164 Uiso 0.420(5) 1 calc R U P C 2 N5A N 0.3243(6) 0.8957(7) 0.4128(7) 0.0538(17) Uani 0.591(13) 1 d D U P E 2 C38A C 0.4322(6) 0.8253(7) 0.4377(6) 0.056(2) Uani 0.591(13) 1 d D U P E 2 H38C H 0.445447 0.761971 0.422033 0.068 Uiso 0.591(13) 1 calc R U P E 2 H38D H 0.433975 0.805307 0.491808 0.068 Uiso 0.591(13) 1 calc R U P E 2 C39A C 0.2964(8) 0.9945(8) 0.4284(7) 0.073(2) Uani 0.591(13) 1 d D U P E 2 H39C H 0.350977 1.027759 0.408208 0.088 Uiso 0.591(13) 1 calc R U P E 2 H39D H 0.294112 0.984305 0.481947 0.088 Uiso 0.591(13) 1 calc R U P E 2 C40A C 0.1868(7) 1.0662(7) 0.3945(7) 0.087(2) Uani 0.591(13) 1 d D U P E 2 H40C H 0.166321 1.130558 0.409945 0.105 Uiso 0.591(13) 1 calc R U P E 2 H40D H 0.191748 1.084594 0.340582 0.105 Uiso 0.591(13) 1 calc R U P E 2 C41A C 0.1021(8) 1.0123(8) 0.4193(7) 0.088(2) Uani 0.591(13) 1 d D U P E 2 H41C H 0.079241 1.017404 0.469164 0.106 Uiso 0.591(13) 1 calc R U P E 2 H41D H 0.040146 1.049808 0.386590 0.106 Uiso 0.591(13) 1 calc R U P E 2 C42A C 0.1368(6) 0.9007(7) 0.4196(6) 0.074(2) Uani 0.591(13) 1 d D U P E 2 H42C H 0.140878 0.894844 0.368896 0.089 Uiso 0.591(13) 1 calc R U P E 2 H42D H 0.085236 0.867473 0.446721 0.089 Uiso 0.591(13) 1 calc R U P E 2 C43A C 0.2455(6) 0.8476(7) 0.4563(6) 0.0684(19) Uani 0.591(13) 1 d D U P E 2 H43C H 0.241338 0.854872 0.506642 0.082 Uiso 0.591(13) 1 calc R U P E 2 H43D H 0.268216 0.773312 0.459227 0.082 Uiso 0.591(13) 1 calc R U P E 2 C61A C 0.4848(11) 0.8443(17) 0.1078(7) 0.093(3) Uani 0.358(8) 1 d D U P B 2 H61C H 0.521953 0.781605 0.091858 0.112 Uiso 0.358(8) 1 calc R U P B 2 H61D H 0.515446 0.899398 0.082255 0.112 Uiso 0.358(8) 1 calc R U P B 2 C62A C 0.3646(10) 0.8790(15) 0.0932(8) 0.108(3) Uani 0.358(8) 1 d D U P B 2 H62C H 0.336308 0.954960 0.075911 0.130 Uiso 0.358(8) 1 calc R U P B 2 H62D H 0.349983 0.849475 0.055697 0.130 Uiso 0.358(8) 1 calc R U P B 2 C63A C 0.3148(12) 0.8396(18) 0.1656(9) 0.102(3) Uani 0.358(8) 1 d D U P B 2 H63C H 0.303893 0.773417 0.167920 0.122 Uiso 0.358(8) 1 calc R U P B 2 H63D H 0.245578 0.889856 0.171244 0.122 Uiso 0.358(8) 1 calc R U P B 2 C64A C 0.3913(11) 0.825(2) 0.2264(9) 0.089(3) Uani 0.358(8) 1 d D U P B 2 H64C H 0.366486 0.882581 0.249341 0.107 Uiso 0.358(8) 1 calc R U P B 2 H64D H 0.398071 0.759593 0.264580 0.107 Uiso 0.358(8) 1 calc 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 Er1 0.04351(9) 0.04167(8) 0.03963(8) -0.00655(6) -0.00364(5) -0.01560(6) Si1 0.0748(14) 0.0614(11) 0.116(2) -0.0020(13) -0.0006(13) -0.0341(10) C57 0.055(3) 0.054(3) 0.106(4) -0.016(3) -0.007(3) -0.028(3) C58 0.117(6) 0.139(7) 0.141(8) 0.034(6) 0.002(6) -0.034(6) C59 0.180(10) 0.175(9) 0.208(11) -0.007(9) -0.017(8) -0.138(8) C60 0.114(7) 0.130(8) 0.199(10) 0.023(8) 0.058(7) -0.038(6) O1 0.0631(15) 0.0740(17) 0.0743(17) -0.0180(14) -0.0210(13) -0.0169(13) C61 0.080(4) 0.113(4) 0.090(4) -0.029(3) -0.035(3) -0.019(4) C62 0.082(4) 0.125(5) 0.120(5) -0.042(4) -0.035(4) -0.033(3) C63 0.074(4) 0.135(5) 0.112(5) -0.037(4) -0.022(4) -0.029(4) C64 0.055(3) 0.106(4) 0.097(4) -0.028(4) -0.010(3) -0.030(3) N1 0.0593(17) 0.0567(17) 0.0507(16) -0.0242(13) -0.0006(13) -0.0118(13) N3 0.0533(15) 0.0445(14) 0.0507(15) -0.0137(12) 0.0095(12) -0.0204(12) N4 0.0346(12) 0.0487(14) 0.0419(13) -0.0103(11) 0.0008(10) -0.0107(10) N6 0.0376(13) 0.0516(15) 0.0416(13) -0.0135(11) 0.0012(10) -0.0107(11) C1 0.0543(18) 0.0512(18) 0.0436(17) -0.0149(14) -0.0014(14) -0.0150(15) C2 0.0506(18) 0.0472(17) 0.0429(16) -0.0073(14) 0.0066(13) -0.0127(14) C3 0.0521(19) 0.064(2) 0.0455(18) -0.0112(16) 0.0063(14) -0.0137(16) C4 0.075(3) 0.081(3) 0.060(2) -0.009(2) 0.018(2) -0.025(2) C5 0.086(3) 0.125(5) 0.076(3) -0.012(3) 0.037(3) -0.041(3) C6 0.092(4) 0.150(6) 0.074(3) -0.050(4) 0.039(3) -0.036(4) C7 0.070(3) 0.115(4) 0.073(3) -0.049(3) 0.019(2) -0.026(3) C8 0.0524(19) 0.077(2) 0.0462(18) -0.0238(17) 0.0028(15) -0.0101(17) C9 0.072(2) 0.066(2) 0.082(3) -0.040(2) -0.010(2) -0.0063(19) N2 0.111(4) 0.105(4) 0.157(5) -0.071(4) 0.007(4) -0.054(3) C10 0.094(4) 0.086(4) 0.131(5) -0.054(4) -0.015(4) -0.029(4) C11 0.136(5) 0.116(4) 0.187(5) -0.079(4) 0.030(4) -0.055(4) C12 0.135(6) 0.120(5) 0.216(7) -0.090(5) 0.023(5) -0.063(5) C13 0.129(5) 0.122(4) 0.202(6) -0.095(4) 0.026(5) -0.081(4) C14 0.142(5) 0.128(5) 0.212(6) -0.069(5) 0.027(5) -0.068(5) C15 0.133(5) 0.121(5) 0.189(6) -0.079(5) 0.021(5) -0.048(4) C16 0.0561(19) 0.0412(16) 0.0516(18) -0.0062(14) 0.0097(15) -0.0183(14) C17 0.075(2) 0.0487(17) 0.069(2) -0.0259(16) 0.0366(18) -0.0352(16) C18 0.079(3) 0.055(3) 0.080(4) -0.027(3) 0.036(3) -0.023(3) C19 0.087(4) 0.068(3) 0.084(5) -0.033(4) 0.029(4) -0.014(3) C20 0.094(5) 0.069(4) 0.093(5) -0.043(4) 0.030(4) -0.016(4) C21 0.091(5) 0.060(4) 0.087(4) -0.044(3) 0.032(3) -0.025(3) C22 0.081(3) 0.059(4) 0.078(3) -0.038(3) 0.038(3) -0.041(3) C23 0.074(4) 0.061(4) 0.089(5) -0.020(4) 0.028(4) -0.014(3) C24 0.106(7) 0.089(7) 0.093(7) -0.010(5) 0.035(6) 0.002(6) C25 0.083(6) 0.102(7) 0.107(9) -0.005(7) 0.026(6) -0.010(5) C26 0.086(4) 0.066(5) 0.079(3) -0.044(4) 0.021(3) -0.049(4) C27 0.099(7) 0.101(8) 0.087(5) -0.045(6) 0.008(5) -0.058(6) C28 0.078(6) 0.089(9) 0.102(6) -0.035(7) 0.034(5) -0.038(6) C29 0.0365(15) 0.0504(17) 0.0416(16) -0.0074(13) 0.0011(12) -0.0143(13) C30 0.0395(15) 0.0546(18) 0.0408(16) -0.0113(14) -0.0014(12) -0.0093(13) C31 0.0399(16) 0.063(2) 0.0421(16) -0.0134(15) -0.0005(13) -0.0120(14) C32 0.0450(19) 0.084(3) 0.052(2) -0.0142(19) -0.0095(15) -0.0027(18) C33 0.057(2) 0.109(3) 0.047(2) -0.019(2) -0.0113(17) -0.014(2) C34 0.059(2) 0.104(3) 0.0467(19) -0.029(2) 0.0009(16) -0.027(2) C35 0.0430(17) 0.075(2) 0.0522(19) -0.0251(17) 0.0073(14) -0.0190(16) C36 0.0374(15) 0.0580(19) 0.0437(16) -0.0135(14) 0.0030(12) -0.0185(13) C37 0.0357(15) 0.0513(17) 0.0516(17) -0.0096(14) 0.0035(13) -0.0097(13) N5 0.036(3) 0.056(3) 0.073(4) -0.015(3) 0.002(3) -0.014(3) C38 0.034(3) 0.050(4) 0.060(4) -0.010(4) 0.009(3) -0.008(3) C39 0.044(3) 0.058(4) 0.080(5) -0.012(4) -0.001(4) -0.013(3) C40 0.051(4) 0.077(4) 0.094(5) 0.002(5) -0.005(5) -0.003(3) C41 0.046(4) 0.085(4) 0.100(6) -0.001(4) -0.008(4) -0.008(4) C42 0.049(4) 0.093(4) 0.100(5) -0.009(5) -0.010(4) -0.017(4) C43 0.049(3) 0.073(4) 0.091(5) -0.007(4) -0.004(4) -0.020(3) C44 0.0381(15) 0.0519(18) 0.0438(17) -0.0072(14) -0.0036(13) -0.0050(13) C45 0.0392(16) 0.0575(19) 0.0444(17) -0.0151(14) -0.0057(13) -0.0062(14) C46 0.0393(16) 0.073(2) 0.0511(19) -0.0200(17) 0.0015(14) -0.0114(15) C47 0.058(2) 0.087(3) 0.066(2) -0.025(2) 0.0147(18) -0.012(2) C48 0.068(3) 0.101(4) 0.069(3) -0.042(3) 0.013(2) 0.002(2) C49 0.072(3) 0.065(2) 0.078(3) -0.033(2) -0.007(2) 0.003(2) C50 0.0501(19) 0.057(2) 0.061(2) -0.0171(17) -0.0087(16) -0.0029(16) C51 0.0486(19) 0.077(3) 0.075(3) -0.020(2) 0.0076(18) -0.0249(18) C52 0.086(3) 0.106(4) 0.110(4) -0.039(3) -0.011(3) -0.042(3) C53 0.070(3) 0.103(4) 0.104(4) -0.013(3) 0.009(3) -0.040(3) C54 0.061(2) 0.050(2) 0.110(4) -0.013(2) 0.001(2) -0.0095(18) C55 0.104(4) 0.081(3) 0.113(4) 0.007(3) 0.017(3) -0.022(3) C56 0.118(5) 0.091(4) 0.222(8) -0.056(5) -0.003(5) -0.047(4) C18A 0.079(4) 0.054(4) 0.082(5) -0.028(4) 0.034(4) -0.028(3) C19A 0.086(5) 0.063(4) 0.086(5) -0.041(4) 0.031(4) -0.026(4) C20A 0.093(5) 0.065(5) 0.088(5) -0.043(4) 0.026(4) -0.023(4) C21A 0.090(5) 0.064(5) 0.089(4) -0.041(4) 0.035(4) -0.027(4) C22A 0.085(4) 0.057(4) 0.079(4) -0.043(3) 0.040(4) -0.039(4) C23A 0.080(4) 0.056(4) 0.091(6) -0.023(5) 0.034(5) -0.016(4) C24A 0.112(9) 0.077(8) 0.104(10) -0.010(8) 0.039(8) 0.013(8) C25A 0.077(7) 0.088(9) 0.108(11) -0.009(9) 0.037(8) -0.002(6) C26A 0.083(5) 0.065(5) 0.078(4) -0.047(4) 0.026(4) -0.049(4) C27A 0.096(9) 0.088(9) 0.086(7) -0.055(7) 0.023(6) -0.059(7) C28A 0.086(9) 0.068(9) 0.101(8) -0.039(7) 0.021(7) -0.038(7) Si1A 0.087(3) 0.076(3) 0.117(4) -0.013(3) 0.018(3) -0.049(2) C57A 0.067(5) 0.064(5) 0.108(6) -0.009(5) 0.012(5) -0.029(5) C58A 0.138(10) 0.098(9) 0.160(11) 0.001(9) 0.016(10) -0.057(8) C59A 0.108(9) 0.100(10) 0.139(11) 0.019(10) 0.049(9) -0.026(8) C60A 0.123(11) 0.122(11) 0.113(11) 0.014(10) 0.022(10) -0.052(9) N2A 0.111(4) 0.107(4) 0.159(5) -0.089(4) 0.002(4) -0.045(3) C10A 0.094(5) 0.091(5) 0.127(5) -0.056(4) -0.011(5) -0.031(4) C11A 0.132(5) 0.124(5) 0.170(6) -0.082(5) 0.014(5) -0.066(5) C12A 0.152(6) 0.138(6) 0.195(7) -0.096(5) 0.014(6) -0.071(5) C13A 0.152(6) 0.130(5) 0.210(6) -0.093(5) 0.012(6) -0.057(5) C14A 0.150(6) 0.129(5) 0.211(6) -0.075(5) 0.022(6) -0.057(5) C15A 0.138(5) 0.117(5) 0.189(6) -0.080(4) 0.007(5) -0.056(4) N5A 0.034(2) 0.054(3) 0.068(3) -0.012(2) 0.005(2) -0.011(2) C38A 0.042(3) 0.054(4) 0.066(4) -0.008(3) 0.007(3) -0.013(3) C39A 0.047(3) 0.068(4) 0.097(5) -0.023(3) 0.001(3) -0.008(3) C40A 0.054(3) 0.073(3) 0.111(5) -0.007(4) -0.002(4) -0.002(3) C41A 0.043(3) 0.089(4) 0.105(5) -0.001(4) -0.003(4) -0.006(3) C42A 0.046(3) 0.090(4) 0.082(5) -0.009(4) -0.007(3) -0.025(3) C43A 0.047(3) 0.073(3) 0.078(4) -0.005(3) 0.000(3) -0.022(2) C61A 0.079(6) 0.105(6) 0.094(5) -0.029(5) -0.042(5) -0.014(5) C62A 0.085(5) 0.129(6) 0.107(5) -0.030(5) -0.038(5) -0.019(5) C63A 0.074(4) 0.129(5) 0.109(5) -0.037(5) -0.028(4) -0.027(4) C64A 0.057(4) 0.112(5) 0.104(5) -0.029(5) -0.024(4) -0.029(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 Er1 C57 2.389(6) . ? Er1 O1 2.385(3) . ? Er1 N3 2.606(3) . ? Er1 N6 2.474(2) . ? Er1 C1 2.456(3) . ? Er1 C29 2.442(3) . ? Er1 C57A 2.375(13) . ? Si1 C57 1.875(6) . ? Si1 C58 1.851(8) . ? Si1 C59 1.839(9) . ? Si1 C60 1.839(9) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? O1 C61 1.457(8) . ? O1 C64 1.475(8) . ? O1 C61A 1.474(12) . ? O1 C64A 1.427(12) . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C61 C62 1.463(10) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C62 C63 1.534(10) . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C63 C64 1.520(9) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? N1 C1 1.379(4) . ? N1 C8 1.383(5) . ? N1 C9 1.458(5) . ? N3 C16 1.296(4) . ? N3 C17 1.442(4) . ? N4 C29 1.370(4) . ? N4 C36 1.397(4) . ? N4 C37 1.456(4) . ? N6 C44 1.297(4) . ? N6 C45 1.449(4) . ? C1 C2 1.393(5) . ? C2 C3 1.451(4) . ? C2 C16 1.427(4) . ? C3 C4 1.395(6) . ? C3 C8 1.395(5) . ? C4 H4 0.9300 . ? C4 C5 1.380(6) . ? C5 H5 0.9300 . ? C5 C6 1.385(8) . ? C6 H6 0.9300 . ? C6 C7 1.361(8) . ? C7 H7 0.9300 . ? C7 C8 1.398(5) . ? C9 H9AA 0.9700 . ? C9 H9AB 0.9700 . ? C9 H9BC 0.9700 . ? C9 H9BD 0.9700 . ? C9 C10 1.497(10) . ? C9 C10A 1.477(13) . ? N2 C10 1.4800(11) . ? N2 C11 1.4790(10) . ? N2 C15 1.4796(11) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.5397(11) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.5402(11) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.5395(10) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.5397(11) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16 0.9300 . ? C17 C18 1.415(9) . ? C17 C22 1.396(9) . ? C17 C18A 1.391(12) . ? C17 C22A 1.444(12) . ? C18 C19 1.425(10) . ? C18 C23 1.505(10) . ? C19 H19 0.9300 . ? C19 C20 1.334(12) . ? C20 H20 0.9300 . ? C20 C21 1.385(11) . ? C21 H21 0.9300 . ? C21 C22 1.383(9) . ? C22 C26 1.508(9) . ? C23 H23 0.9800 . ? C23 C24 1.537(11) . ? C23 C25 1.530(11) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26 0.9800 . ? C26 C27 1.524(10) . ? C26 C28 1.552(10) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C30 1.408(4) . ? C30 C31 1.442(4) . ? C30 C44 1.421(4) . ? C31 C32 1.399(5) . ? C31 C36 1.407(4) . ? C32 H32 0.9300 . ? C32 C33 1.367(5) . ? C33 H33 0.9300 . ? C33 C34 1.395(6) . ? C34 H34 0.9300 . ? C34 C35 1.385(5) . ? C35 H35 0.9300 . ? C35 C36 1.383(4) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 H37C 0.9700 . ? C37 H37D 0.9700 . ? C37 C38 1.542(11) . ? C37 C38A 1.523(9) . ? N5 C38 1.4799(10) . ? N5 C39 1.4796(11) . ? N5 C43 1.4797(11) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C39 C40 1.5396(10) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 C41 1.5397(10) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 C42 1.5396(11) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 C43 1.5397(11) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? C44 H44 0.9300 . ? C45 C46 1.406(5) . ? C45 C50 1.394(5) . ? C46 C47 1.383(5) . ? C46 C51 1.500(6) . ? C47 H47 0.9300 . ? C47 C48 1.355(7) . ? C48 H48 0.9300 . ? C48 C49 1.371(7) . ? C49 H49 0.9300 . ? C49 C50 1.412(5) . ? C50 C54 1.500(6) . ? C51 H51 0.9800 . ? C51 C52 1.534(6) . ? C51 C53 1.540(6) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 H54 0.9800 . ? C54 C55 1.538(7) . ? C54 C56 1.532(8) . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C18A C19A 1.408(13) . ? C18A C23A 1.497(14) . ? C19A H19A 0.9300 . ? C19A C20A 1.342(15) . ? C20A H20A 0.9300 . ? C20A C21A 1.362(14) . ? C21A H21A 0.9300 . ? C21A C22A 1.403(13) . ? C22A C26A 1.511(13) . ? C23A H23A 0.9800 . ? C23A C24A 1.528(14) . ? C23A C25A 1.511(13) . ? C24A H24D 0.9600 . ? C24A H24E 0.9600 . ? C24A H24F 0.9600 . ? C25A H25D 0.9600 . ? C25A H25E 0.9600 . ? C25A H25F 0.9600 . ? C26A H26A 0.9800 . ? C26A C27A 1.547(13) . ? C26A C28A 1.549(13) . ? C27A H27D 0.9600 . ? C27A H27E 0.9600 . ? C27A H27F 0.9600 . ? C28A H28D 0.9600 . ? C28A H28E 0.9600 . ? C28A H28F 0.9600 . ? Si1A C57A 1.854(12) . ? Si1A C58A 1.852(12) . ? Si1A C59A 1.839(12) . ? Si1A C60A 1.840(12) . ? C57A H57C 0.9700 . ? C57A H57D 0.9700 . ? C58A H58D 0.9600 . ? C58A H58E 0.9600 . ? C58A H58F 0.9600 . ? C59A H59D 0.9600 . ? C59A H59E 0.9600 . ? C59A H59F 0.9600 . ? C60A H60D 0.9600 . ? C60A H60E 0.9600 . ? C60A H60F 0.9600 . ? N2A C10A 1.478(12) . ? N2A C11A 1.467(12) . ? N2A C15A 1.462(13) . ? C10A H10C 0.9700 . ? C10A H10D 0.9700 . ? C11A H11C 0.9700 . ? C11A H11D 0.9700 . ? C11A C12A 1.505(12) . ? C12A H12C 0.9700 . ? C12A H12D 0.9700 . ? C12A C13A 1.484(13) . ? C13A H13C 0.9700 . ? C13A H13D 0.9700 . ? C13A C14A 1.526(13) . ? C14A H14C 0.9700 . ? C14A H14D 0.9700 . ? C14A C15A 1.570(12) . ? C15A H15C 0.9700 . ? C15A H15D 0.9700 . ? N5A C38A 1.465(7) . ? N5A C39A 1.417(8) . ? N5A C43A 1.476(8) . ? C38A H38C 0.9700 . ? C38A H38D 0.9700 . ? C39A H39C 0.9700 . ? C39A H39D 0.9700 . ? C39A C40A 1.531(9) . ? C40A H40C 0.9700 . ? C40A H40D 0.9700 . ? C40A C41A 1.507(9) . ? C41A H41C 0.9700 . ? C41A H41D 0.9700 . ? C41A C42A 1.476(9) . ? C42A H42C 0.9700 . ? C42A H42D 0.9700 . ? C42A C43A 1.503(8) . ? C43A H43C 0.9700 . ? C43A H43D 0.9700 . ? C61A H61C 0.9700 . ? C61A H61D 0.9700 . ? C61A C62A 1.519(13) . ? C62A H62C 0.9700 . ? C62A H62D 0.9700 . ? C62A C63A 1.489(13) . ? C63A H63C 0.9700 . ? C63A H63D 0.9700 . ? C63A C64A 1.512(13) . ? C64A H64C 0.9700 . ? C64A H64D 0.9700 . ? 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 C57 Er1 N3 156.3(3) . . ? C57 Er1 N6 92.3(3) . . ? C57 Er1 C1 106.3(2) . . ? C57 Er1 C29 107.6(2) . . ? O1 Er1 C57 80.6(3) . . ? O1 Er1 N3 76.46(9) . . ? O1 Er1 N6 172.94(9) . . ? O1 Er1 C1 93.61(10) . . ? O1 Er1 C29 109.94(10) . . ? N6 Er1 N3 110.51(9) . . ? C1 Er1 N3 69.73(10) . . ? C1 Er1 N6 87.94(10) . . ? C29 Er1 N3 85.94(9) . . ? C29 Er1 N6 72.48(9) . . ? C29 Er1 C1 141.24(10) . . ? C57A Er1 O1 81.0(7) . . ? C57A Er1 N3 157.5(7) . . ? C57A Er1 N6 92.0(7) . . ? C57A Er1 C1 113.2(5) . . ? C57A Er1 C29 100.9(4) . . ? C58 Si1 C57 111.2(5) . . ? C59 Si1 C57 111.8(5) . . ? C59 Si1 C58 111.1(6) . . ? C60 Si1 C57 115.3(5) . . ? C60 Si1 C58 109.1(6) . . ? C60 Si1 C59 97.7(7) . . ? Er1 C57 H57A 102.1 . . ? Er1 C57 H57B 102.1 . . ? Si1 C57 Er1 139.7(5) . . ? Si1 C57 H57A 102.1 . . ? Si1 C57 H57B 102.1 . . ? H57A C57 H57B 104.8 . . ? Si1 C58 H58A 109.5 . . ? Si1 C58 H58B 109.5 . . ? Si1 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? Si1 C59 H59A 109.5 . . ? Si1 C59 H59B 109.5 . . ? Si1 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si1 C60 H60A 109.5 . . ? Si1 C60 H60B 109.5 . . ? Si1 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C61 O1 Er1 126.1(4) . . ? C61 O1 C64 109.3(5) . . ? C64 O1 Er1 115.3(4) . . ? C61A O1 Er1 114.6(6) . . ? C64A O1 Er1 126.1(8) . . ? C64A O1 C61A 113.6(8) . . ? O1 C61 H61A 110.6 . . ? O1 C61 H61B 110.6 . . ? O1 C61 C62 105.5(7) . . ? H61A C61 H61B 108.8 . . ? C62 C61 H61A 110.6 . . ? C62 C61 H61B 110.6 . . ? C61 C62 H62A 110.6 . . ? C61 C62 H62B 110.6 . . ? C61 C62 C63 105.7(7) . . ? H62A C62 H62B 108.7 . . ? C63 C62 H62A 110.6 . . ? C63 C62 H62B 110.6 . . ? C62 C63 H63A 111.4 . . ? C62 C63 H63B 111.4 . . ? H63A C63 H63B 109.2 . . ? C64 C63 C62 102.0(7) . . ? C64 C63 H63A 111.4 . . ? C64 C63 H63B 111.4 . . ? O1 C64 C63 106.5(6) . . ? O1 C64 H64A 110.4 . . ? O1 C64 H64B 110.4 . . ? C63 C64 H64A 110.4 . . ? C63 C64 H64B 110.4 . . ? H64A C64 H64B 108.6 . . ? C1 N1 C8 111.7(3) . . ? C1 N1 C9 123.4(3) . . ? C8 N1 C9 124.9(3) . . ? C16 N3 Er1 111.2(2) . . ? C16 N3 C17 117.2(3) . . ? C17 N3 Er1 131.5(2) . . ? C29 N4 C36 112.2(2) . . ? C29 N4 C37 124.2(3) . . ? C36 N4 C37 123.6(3) . . ? C44 N6 Er1 111.28(19) . . ? C44 N6 C45 117.7(3) . . ? C45 N6 Er1 130.93(19) . . ? N1 C1 Er1 141.6(2) . . ? N1 C1 C2 105.4(3) . . ? C2 C1 Er1 112.9(2) . . ? C1 C2 C3 109.7(3) . . ? C1 C2 C16 123.0(3) . . ? C16 C2 C3 127.2(3) . . ? C4 C3 C2 135.1(4) . . ? C8 C3 C2 105.1(3) . . ? C8 C3 C4 119.6(3) . . ? C3 C4 H4 120.9 . . ? C5 C4 C3 118.2(5) . . ? C5 C4 H4 120.9 . . ? C4 C5 H5 119.4 . . ? C4 C5 C6 121.3(5) . . ? C6 C5 H5 119.4 . . ? C5 C6 H6 119.2 . . ? C7 C6 C5 121.6(4) . . ? C7 C6 H6 119.2 . . ? C6 C7 H7 121.2 . . ? C6 C7 C8 117.6(5) . . ? C8 C7 H7 121.2 . . ? N1 C8 C3 108.1(3) . . ? N1 C8 C7 130.3(4) . . ? C3 C8 C7 121.6(4) . . ? N1 C9 H9AA 109.1 . . ? N1 C9 H9AB 109.1 . . ? N1 C9 H9BC 109.5 . . ? N1 C9 H9BD 109.5 . . ? N1 C9 C10 112.6(5) . . ? N1 C9 C10A 110.9(7) . . ? H9AA C9 H9AB 107.8 . . ? H9BC C9 H9BD 108.1 . . ? C10 C9 H9AA 109.1 . . ? C10 C9 H9AB 109.1 . . ? C10A C9 H9BC 109.5 . . ? C10A C9 H9BD 109.5 . . ? C11 N2 C10 111.4(10) . . ? C11 N2 C15 112.0(8) . . ? C15 N2 C10 110.2(8) . . ? C9 C10 H10A 109.9 . . ? C9 C10 H10B 109.9 . . ? N2 C10 C9 108.8(7) . . ? N2 C10 H10A 109.9 . . ? N2 C10 H10B 109.9 . . ? H10A C10 H10B 108.3 . . ? N2 C11 H11A 110.8 . . ? N2 C11 H11B 110.8 . . ? N2 C11 C12 104.8(7) . . ? H11A C11 H11B 108.9 . . ? C12 C11 H11A 110.8 . . ? C12 C11 H11B 110.8 . . ? C11 C12 H12A 109.8 . . ? C11 C12 H12B 109.8 . . ? C11 C12 C13 109.2(7) . . ? H12A C12 H12B 108.3 . . ? C13 C12 H12A 109.8 . . ? C13 C12 H12B 109.8 . . ? C12 C13 H13A 110.9 . . ? C12 C13 H13B 110.9 . . ? H13A C13 H13B 108.9 . . ? C14 C13 C12 104.4(7) . . ? C14 C13 H13A 110.9 . . ? C14 C13 H13B 110.9 . . ? C13 C14 H14A 110.3 . . ? C13 C14 H14B 110.3 . . ? C13 C14 C15 107.2(7) . . ? H14A C14 H14B 108.5 . . ? C15 C14 H14A 110.3 . . ? C15 C14 H14B 110.3 . . ? N2 C15 C14 113.3(8) . . ? N2 C15 H15A 108.9 . . ? N2 C15 H15B 108.9 . . ? C14 C15 H15A 108.9 . . ? C14 C15 H15B 108.9 . . ? H15A C15 H15B 107.7 . . ? N3 C16 C2 123.2(3) . . ? N3 C16 H16 118.4 . . ? C2 C16 H16 118.4 . . ? N3 C17 C22A 111.7(7) . . ? C18 C17 N3 116.2(6) . . ? C22 C17 N3 122.9(5) . . ? C22 C17 C18 120.9(6) . . ? C18A C17 N3 127.7(8) . . ? C18A C17 C22A 120.2(9) . . ? C17 C18 C19 117.3(8) . . ? C17 C18 C23 125.8(8) . . ? C19 C18 C23 116.9(8) . . ? C18 C19 H19 119.3 . . ? C20 C19 C18 121.5(9) . . ? C20 C19 H19 119.3 . . ? C19 C20 H20 119.8 . . ? C19 C20 C21 120.3(8) . . ? C21 C20 H20 119.8 . . ? C20 C21 H21 119.1 . . ? C22 C21 C20 121.8(8) . . ? C22 C21 H21 119.1 . . ? C17 C22 C26 119.4(7) . . ? C21 C22 C17 118.2(8) . . ? C21 C22 C26 122.3(8) . . ? C18 C23 H23 108.2 . . ? C18 C23 C24 112.1(10) . . ? C18 C23 C25 113.7(9) . . ? C24 C23 H23 108.2 . . ? C25 C23 H23 108.2 . . ? C25 C23 C24 106.4(8) . . ? 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 . . ? 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 . . ? C22 C26 H26 107.8 . . ? C22 C26 C27 112.2(8) . . ? C22 C26 C28 108.6(7) . . ? C27 C26 H26 107.8 . . ? C27 C26 C28 112.5(9) . . ? C28 C26 H26 107.8 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N4 C29 Er1 146.0(2) . . ? N4 C29 C30 105.1(3) . . ? C30 C29 Er1 108.7(2) . . ? C29 C30 C31 110.0(3) . . ? C29 C30 C44 123.2(3) . . ? C44 C30 C31 126.8(3) . . ? C32 C31 C30 136.0(3) . . ? C32 C31 C36 118.6(3) . . ? C36 C31 C30 105.4(3) . . ? C31 C32 H32 120.2 . . ? C33 C32 C31 119.6(4) . . ? C33 C32 H32 120.2 . . ? C32 C33 H33 119.6 . . ? C32 C33 C34 120.9(3) . . ? C34 C33 H33 119.6 . . ? C33 C34 H34 119.4 . . ? C35 C34 C33 121.2(3) . . ? C35 C34 H34 119.4 . . ? C34 C35 H35 121.2 . . ? C36 C35 C34 117.5(3) . . ? C36 C35 H35 121.2 . . ? N4 C36 C31 107.3(3) . . ? C35 C36 N4 130.4(3) . . ? C35 C36 C31 122.2(3) . . ? N4 C37 H37A 108.7 . . ? N4 C37 H37B 108.7 . . ? N4 C37 H37C 110.2 . . ? N4 C37 H37D 110.2 . . ? N4 C37 C38 114.2(5) . . ? N4 C37 C38A 107.5(4) . . ? H37A C37 H37B 107.6 . . ? H37C C37 H37D 108.5 . . ? C38 C37 H37A 108.7 . . ? C38 C37 H37B 108.7 . . ? C38A C37 H37C 110.2 . . ? C38A C37 H37D 110.2 . . ? C39 N5 C38 111.4(9) . . ? C39 N5 C43 114.1(10) . . ? C43 N5 C38 115.3(10) . . ? C37 C38 H38A 110.1 . . ? C37 C38 H38B 110.1 . . ? N5 C38 C37 107.9(8) . . ? N5 C38 H38A 110.1 . . ? N5 C38 H38B 110.1 . . ? H38A C38 H38B 108.4 . . ? N5 C39 H39A 109.5 . . ? N5 C39 H39B 109.5 . . ? N5 C39 C40 110.5(9) . . ? H39A C39 H39B 108.1 . . ? C40 C39 H39A 109.5 . . ? C40 C39 H39B 109.5 . . ? C39 C40 H40A 109.7 . . ? C39 C40 H40B 109.7 . . ? C39 C40 C41 110.0(9) . . ? H40A C40 H40B 108.2 . . ? C41 C40 H40A 109.7 . . ? C41 C40 H40B 109.7 . . ? C40 C41 H41A 112.1 . . ? C40 C41 H41B 112.1 . . ? H41A C41 H41B 109.7 . . ? C42 C41 C40 98.3(10) . . ? C42 C41 H41A 112.1 . . ? C42 C41 H41B 112.1 . . ? C41 C42 H42A 109.3 . . ? C41 C42 H42B 109.3 . . ? C41 C42 C43 111.6(9) . . ? H42A C42 H42B 108.0 . . ? C43 C42 H42A 109.3 . . ? C43 C42 H42B 109.3 . . ? N5 C43 C42 114.7(8) . . ? N5 C43 H43A 108.6 . . ? N5 C43 H43B 108.6 . . ? C42 C43 H43A 108.6 . . ? C42 C43 H43B 108.6 . . ? H43A C43 H43B 107.6 . . ? N6 C44 C30 123.4(3) . . ? N6 C44 H44 118.3 . . ? C30 C44 H44 118.3 . . ? C46 C45 N6 117.7(3) . . ? C50 C45 N6 120.6(3) . . ? C50 C45 C46 121.7(3) . . ? C45 C46 C51 121.4(3) . . ? C47 C46 C45 117.8(4) . . ? C47 C46 C51 120.6(4) . . ? C46 C47 H47 119.1 . . ? C48 C47 C46 121.7(4) . . ? C48 C47 H47 119.1 . . ? C47 C48 H48 119.7 . . ? C47 C48 C49 120.6(4) . . ? C49 C48 H48 119.7 . . ? C48 C49 H49 119.6 . . ? C48 C49 C50 120.8(4) . . ? C50 C49 H49 119.6 . . ? C45 C50 C49 117.3(4) . . ? C45 C50 C54 122.9(3) . . ? C49 C50 C54 119.7(4) . . ? C46 C51 H51 107.8 . . ? C46 C51 C52 109.5(4) . . ? C46 C51 C53 114.5(4) . . ? C52 C51 H51 107.8 . . ? C52 C51 C53 109.2(4) . . ? C53 C51 H51 107.8 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C51 C53 H53A 109.5 . . ? C51 C53 H53B 109.5 . . ? C51 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C50 C54 H54 107.5 . . ? C50 C54 C55 110.7(4) . . ? C50 C54 C56 113.6(5) . . ? C55 C54 H54 107.5 . . ? C56 C54 H54 107.5 . . ? C56 C54 C55 109.6(5) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C17 C18A C19A 116.3(12) . . ? C17 C18A C23A 117.6(12) . . ? C19A C18A C23A 126.1(12) . . ? C18A C19A H19A 118.1 . . ? C20A C19A C18A 123.8(12) . . ? C20A C19A H19A 118.1 . . ? C19A C20A H20A 119.4 . . ? C19A C20A C21A 121.2(12) . . ? C21A C20A H20A 119.4 . . ? C20A C21A H21A 120.4 . . ? C20A C21A C22A 119.1(13) . . ? C22A C21A H21A 120.4 . . ? C17 C22A C26A 126.2(11) . . ? C21A C22A C17 119.3(11) . . ? C21A C22A C26A 114.3(11) . . ? C18A C23A H23A 106.2 . . ? C18A C23A C24A 112.8(15) . . ? C18A C23A C25A 114.1(14) . . ? C24A C23A H23A 106.2 . . ? C25A C23A H23A 106.2 . . ? C25A C23A C24A 110.7(13) . . ? C23A C24A H24D 109.5 . . ? C23A C24A H24E 109.5 . . ? C23A C24A H24F 109.5 . . ? H24D C24A H24E 109.5 . . ? H24D C24A H24F 109.5 . . ? H24E C24A H24F 109.5 . . ? C23A C25A H25D 109.5 . . ? C23A C25A H25E 109.5 . . ? C23A C25A H25F 109.5 . . ? H25D C25A H25E 109.5 . . ? H25D C25A H25F 109.5 . . ? H25E C25A H25F 109.5 . . ? C22A C26A H26A 107.5 . . ? C22A C26A C27A 116.1(12) . . ? C22A C26A C28A 110.2(11) . . ? C27A C26A H26A 107.5 . . ? C27A C26A C28A 107.7(13) . . ? C28A C26A H26A 107.5 . . ? C26A C27A H27D 109.5 . . ? C26A C27A H27E 109.5 . . ? C26A C27A H27F 109.5 . . ? H27D C27A H27E 109.5 . . ? H27D C27A H27F 109.5 . . ? H27E C27A H27F 109.5 . . ? C26A C28A H28D 109.5 . . ? C26A C28A H28E 109.5 . . ? C26A C28A H28F 109.5 . . ? H28D C28A H28E 109.5 . . ? H28D C28A H28F 109.5 . . ? H28E C28A H28F 109.5 . . ? C58A Si1A C57A 113.3(8) . . ? C59A Si1A C57A 115.7(8) . . ? C59A Si1A C58A 104.5(8) . . ? C59A Si1A C60A 101.7(8) . . ? C60A Si1A C57A 116.1(8) . . ? C60A Si1A C58A 103.9(7) . . ? Er1 C57A H57C 104.1 . . ? Er1 C57A H57D 104.1 . . ? Si1A C57A Er1 132.6(9) . . ? Si1A C57A H57C 104.1 . . ? Si1A C57A H57D 104.1 . . ? H57C C57A H57D 105.5 . . ? Si1A C58A H58D 109.5 . . ? Si1A C58A H58E 109.5 . . ? Si1A C58A H58F 109.5 . . ? H58D C58A H58E 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? Si1A C59A H59D 109.5 . . ? Si1A C59A H59E 109.5 . . ? Si1A C59A H59F 109.5 . . ? H59D C59A H59E 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? Si1A C60A H60D 109.5 . . ? Si1A C60A H60E 109.5 . . ? Si1A C60A H60F 109.5 . . ? H60D C60A H60E 109.5 . . ? H60D C60A H60F 109.5 . . ? H60E C60A H60F 109.5 . . ? C11A N2A C10A 106.1(10) . . ? C15A N2A C10A 110.2(14) . . ? C15A N2A C11A 114.0(12) . . ? C9 C10A N2A 115.4(12) . . ? C9 C10A H10C 108.4 . . ? C9 C10A H10D 108.4 . . ? N2A C10A H10C 108.4 . . ? N2A C10A H10D 108.4 . . ? H10C C10A H10D 107.5 . . ? N2A C11A H11C 109.9 . . ? N2A C11A H11D 109.9 . . ? N2A C11A C12A 108.8(11) . . ? H11C C11A H11D 108.3 . . ? C12A C11A H11C 109.9 . . ? C12A C11A H11D 109.9 . . ? C11A C12A H12C 108.5 . . ? C11A C12A H12D 108.5 . . ? H12C C12A H12D 107.5 . . ? C13A C12A C11A 115.1(12) . . ? C13A C12A H12C 108.5 . . ? C13A C12A H12D 108.5 . . ? C12A C13A H13C 107.4 . . ? C12A C13A H13D 107.4 . . ? C12A C13A C14A 119.6(15) . . ? H13C C13A H13D 106.9 . . ? C14A C13A H13C 107.4 . . ? C14A C13A H13D 107.4 . . ? C13A C14A H14C 110.1 . . ? C13A C14A H14D 110.1 . . ? C13A C14A C15A 107.8(12) . . ? H14C C14A H14D 108.5 . . ? C15A C14A H14C 110.1 . . ? C15A C14A H14D 110.1 . . ? N2A C15A C14A 113.5(12) . . ? N2A C15A H15C 108.9 . . ? N2A C15A H15D 108.9 . . ? C14A C15A H15C 108.9 . . ? C14A C15A H15D 108.9 . . ? H15C C15A H15D 107.7 . . ? C38A N5A C43A 107.8(7) . . ? C39A N5A C38A 114.7(8) . . ? C39A N5A C43A 103.5(9) . . ? C37 C38A H38C 108.6 . . ? C37 C38A H38D 108.6 . . ? N5A C38A C37 114.7(6) . . ? N5A C38A H38C 108.6 . . ? N5A C38A H38D 108.6 . . ? H38C C38A H38D 107.6 . . ? N5A C39A H39C 109.4 . . ? N5A C39A H39D 109.4 . . ? N5A C39A C40A 111.1(8) . . ? H39C C39A H39D 108.0 . . ? C40A C39A H39C 109.4 . . ? C40A C39A H39D 109.4 . . ? C39A C40A H40C 109.5 . . ? C39A C40A H40D 109.5 . . ? H40C C40A H40D 108.1 . . ? C41A C40A C39A 110.6(7) . . ? C41A C40A H40C 109.5 . . ? C41A C40A H40D 109.5 . . ? C40A C41A H41C 108.5 . . ? C40A C41A H41D 108.5 . . ? H41C C41A H41D 107.5 . . ? C42A C41A C40A 114.9(8) . . ? C42A C41A H41C 108.5 . . ? C42A C41A H41D 108.5 . . ? C41A C42A H42C 110.0 . . ? C41A C42A H42D 110.0 . . ? C41A C42A C43A 108.5(7) . . ? H42C C42A H42D 108.4 . . ? C43A C42A H42C 110.0 . . ? C43A C42A H42D 110.0 . . ? N5A C43A C42A 109.6(6) . . ? N5A C43A H43C 109.7 . . ? N5A C43A H43D 109.7 . . ? C42A C43A H43C 109.7 . . ? C42A C43A H43D 109.7 . . ? H43C C43A H43D 108.2 . . ? O1 C61A H61C 111.1 . . ? O1 C61A H61D 111.1 . . ? O1 C61A C62A 103.3(9) . . ? H61C C61A H61D 109.1 . . ? C62A C61A H61C 111.1 . . ? C62A C61A H61D 111.1 . . ? C61A C62A H62C 110.5 . . ? C61A C62A H62D 110.5 . . ? H62C C62A H62D 108.7 . . ? C63A C62A C61A 106.2(11) . . ? C63A C62A H62C 110.5 . . ? C63A C62A H62D 110.5 . . ? C62A C63A H63C 110.3 . . ? C62A C63A H63D 110.3 . . ? C62A C63A C64A 107.0(11) . . ? H63C C63A H63D 108.6 . . ? C64A C63A H63C 110.3 . . ? C64A C63A H63D 110.3 . . ? O1 C64A C63A 104.7(10) . . ? O1 C64A H64C 110.8 . . ? O1 C64A H64D 110.8 . . ? C63A C64A H64C 110.8 . . ? C63A C64A H64D 110.8 . . ? H64C C64A H64D 108.9 . . ? 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 Er1 O1 C61 C62 127.1(7) . . . . ? Er1 O1 C64 C63 -152.3(6) . . . . ? Er1 O1 C61A C62A 164.4(10) . . . . ? Er1 O1 C64A C63A -146.8(12) . . . . ? Er1 N3 C16 C2 2.5(4) . . . . ? Er1 N3 C17 C18 -96.5(7) . . . . ? Er1 N3 C17 C22 84.6(6) . . . . ? Er1 N3 C17 C18A -92.0(12) . . . . ? Er1 N3 C17 C22A 80.9(7) . . . . ? Er1 N6 C44 C30 -6.7(4) . . . . ? Er1 N6 C45 C46 84.8(3) . . . . ? Er1 N6 C45 C50 -94.5(3) . . . . ? Er1 C1 C2 C3 176.5(2) . . . . ? Er1 C1 C2 C16 -0.7(4) . . . . ? Er1 C29 C30 C31 -174.9(2) . . . . ? Er1 C29 C30 C44 8.9(4) . . . . ? C58 Si1 C57 Er1 -84.8(10) . . . . ? C59 Si1 C57 Er1 150.5(8) . . . . ? C60 Si1 C57 Er1 40.1(12) . . . . ? O1 C61 C62 C63 31.4(11) . . . . ? O1 C61A C62A C63A -20(2) . . . . ? C61 O1 C64 C63 -3.5(11) . . . . ? C61 C62 C63 C64 -32.8(11) . . . . ? C62 C63 C64 O1 21.8(11) . . . . ? C64 O1 C61 C62 -17.5(11) . . . . ? N1 C1 C2 C3 -0.2(4) . . . . ? N1 C1 C2 C16 -177.4(3) . . . . ? N1 C9 C10 N2 -166.7(9) . . . . ? N1 C9 C10A N2A 175.6(15) . . . . ? N3 C17 C18 C19 178.1(7) . . . . ? N3 C17 C18 C23 -4.0(13) . . . . ? N3 C17 C22 C21 -177.1(6) . . . . ? N3 C17 C22 C26 6.6(9) . . . . ? N3 C17 C18A C19A 173.9(8) . . . . ? N3 C17 C18A C23A -5(2) . . . . ? N3 C17 C22A C21A -176.1(9) . . . . ? N3 C17 C22A C26A 8.9(12) . . . . ? N4 C29 C30 C31 1.1(4) . . . . ? N4 C29 C30 C44 -175.0(3) . . . . ? N4 C37 C38 N5 -143.4(8) . . . . ? N4 C37 C38A N5A -164.7(8) . . . . ? N6 C45 C46 C47 -176.2(3) . . . . ? N6 C45 C46 C51 8.3(5) . . . . ? N6 C45 C50 C49 177.3(3) . . . . ? N6 C45 C50 C54 -6.3(5) . . . . ? C1 N1 C8 C3 0.3(4) . . . . ? C1 N1 C8 C7 178.7(4) . . . . ? C1 N1 C9 C10 86.5(10) . . . . ? C1 N1 C9 C10A 94.8(14) . . . . ? C1 C2 C3 C4 -174.6(4) . . . . ? C1 C2 C3 C8 0.3(4) . . . . ? C1 C2 C16 N3 -1.4(5) . . . . ? C2 C3 C4 C5 177.1(4) . . . . ? C2 C3 C8 N1 -0.4(4) . . . . ? C2 C3 C8 C7 -178.9(4) . . . . ? C3 C2 C16 N3 -178.1(3) . . . . ? C3 C4 C5 C6 -0.1(8) . . . . ? C4 C3 C8 N1 175.6(3) . . . . ? C4 C3 C8 C7 -3.0(6) . . . . ? C4 C5 C6 C7 -2.3(9) . . . . ? C5 C6 C7 C8 2.0(8) . . . . ? C6 C7 C8 N1 -177.6(4) . . . . ? C6 C7 C8 C3 0.7(7) . . . . ? C8 N1 C1 Er1 -175.1(3) . . . . ? C8 N1 C1 C2 -0.1(4) . . . . ? C8 N1 C9 C10 -92.7(10) . . . . ? C8 N1 C9 C10A -84.4(14) . . . . ? C8 C3 C4 C5 2.7(6) . . . . ? C9 N1 C1 Er1 5.6(6) . . . . ? C9 N1 C1 C2 -179.3(3) . . . . ? C9 N1 C8 C3 179.5(3) . . . . ? C9 N1 C8 C7 -2.1(6) . . . . ? N2 C11 C12 C13 67.8(11) . . . . ? C10 N2 C11 C12 176.8(8) . . . . ? C10 N2 C15 C14 -178.5(11) . . . . ? C11 N2 C10 C9 -90.9(14) . . . . ? C11 N2 C15 C14 56.9(13) . . . . ? C11 C12 C13 C14 -69.9(10) . . . . ? C12 C13 C14 C15 60.8(10) . . . . ? C13 C14 C15 N2 -56.5(13) . . . . ? C15 N2 C10 C9 144.2(12) . . . . ? C15 N2 C11 C12 -59.3(11) . . . . ? C16 N3 C17 C18 87.0(8) . . . . ? C16 N3 C17 C22 -91.9(6) . . . . ? C16 N3 C17 C18A 91.6(12) . . . . ? C16 N3 C17 C22A -95.5(7) . . . . ? C16 C2 C3 C4 2.4(7) . . . . ? C16 C2 C3 C8 177.4(3) . . . . ? C17 N3 C16 C2 179.7(3) . . . . ? C17 C18 C19 C20 1.0(13) . . . . ? C17 C18 C23 C24 -87.8(14) . . . . ? C17 C18 C23 C25 151.5(13) . . . . ? C17 C22 C26 C27 -141.7(9) . . . . ? C17 C22 C26 C28 93.3(11) . . . . ? C17 C18A C19A C20A 0.1(19) . . . . ? C17 C18A C23A C24A -92.2(19) . . . . ? C17 C18A C23A C25A 140(2) . . . . ? C17 C22A C26A C27A -146.2(14) . . . . ? C17 C22A C26A C28A 91.1(16) . . . . ? C18 C17 C22 C21 4.0(12) . . . . ? C18 C17 C22 C26 -172.2(9) . . . . ? C18 C19 C20 C21 -0.1(10) . . . . ? C19 C18 C23 C24 90.1(11) . . . . ? C19 C18 C23 C25 -30.6(15) . . . . ? C19 C20 C21 C22 1.2(12) . . . . ? C20 C21 C22 C17 -3.2(13) . . . . ? C20 C21 C22 C26 173.0(8) . . . . ? C21 C22 C26 C27 42.2(11) . . . . ? C21 C22 C26 C28 -82.8(11) . . . . ? C22 C17 C18 C19 -3.0(14) . . . . ? C22 C17 C18 C23 174.9(9) . . . . ? C23 C18 C19 C20 -177.1(7) . . . . ? C29 N4 C36 C31 0.3(4) . . . . ? C29 N4 C36 C35 178.0(3) . . . . ? C29 N4 C37 C38 113.9(7) . . . . ? C29 N4 C37 C38A 97.4(6) . . . . ? C29 C30 C31 C32 -180.0(4) . . . . ? C29 C30 C31 C36 -1.0(4) . . . . ? C29 C30 C44 N6 -1.6(5) . . . . ? C30 C31 C32 C33 178.3(4) . . . . ? C30 C31 C36 N4 0.4(4) . . . . ? C30 C31 C36 C35 -177.5(3) . . . . ? C31 C30 C44 N6 -177.1(3) . . . . ? C31 C32 C33 C34 -0.7(7) . . . . ? C32 C31 C36 N4 179.6(3) . . . . ? C32 C31 C36 C35 1.7(5) . . . . ? C32 C33 C34 C35 1.1(7) . . . . ? C33 C34 C35 C36 0.0(6) . . . . ? C34 C35 C36 N4 -178.8(3) . . . . ? C34 C35 C36 C31 -1.4(5) . . . . ? C36 N4 C29 Er1 172.4(3) . . . . ? C36 N4 C29 C30 -0.9(4) . . . . ? C36 N4 C37 C38 -63.6(7) . . . . ? C36 N4 C37 C38A -80.1(6) . . . . ? C36 C31 C32 C33 -0.6(6) . . . . ? C37 N4 C29 Er1 -5.3(6) . . . . ? C37 N4 C29 C30 -178.7(3) . . . . ? C37 N4 C36 C31 178.1(3) . . . . ? C37 N4 C36 C35 -4.2(5) . . . . ? N5 C39 C40 C41 64.5(14) . . . . ? C38 N5 C39 C40 -176.8(11) . . . . ? C38 N5 C43 C42 170.2(12) . . . . ? C39 N5 C38 C37 -75.1(14) . . . . ? C39 N5 C43 C42 39.4(19) . . . . ? C39 C40 C41 C42 -72.0(13) . . . . ? C40 C41 C42 C43 65.4(12) . . . . ? C41 C42 C43 N5 -53.1(16) . . . . ? C43 N5 C38 C37 152.9(14) . . . . ? C43 N5 C39 C40 -44.1(17) . . . . ? C44 N6 C45 C46 -99.1(4) . . . . ? C44 N6 C45 C50 81.6(4) . . . . ? C44 C30 C31 C32 -4.0(7) . . . . ? C44 C30 C31 C36 175.0(3) . . . . ? C45 N6 C44 C30 176.5(3) . . . . ? C45 C46 C47 C48 -2.5(6) . . . . ? C45 C46 C51 C52 85.5(4) . . . . ? C45 C46 C51 C53 -151.5(3) . . . . ? C45 C50 C54 C55 -95.0(4) . . . . ? C45 C50 C54 C56 141.2(4) . . . . ? C46 C45 C50 C49 -2.0(5) . . . . ? C46 C45 C50 C54 174.4(4) . . . . ? C46 C47 C48 C49 0.9(7) . . . . ? C47 C46 C51 C52 -89.8(5) . . . . ? C47 C46 C51 C53 33.2(5) . . . . ? C47 C48 C49 C50 0.2(7) . . . . ? C48 C49 C50 C45 0.4(6) . . . . ? C48 C49 C50 C54 -176.2(4) . . . . ? C49 C50 C54 C55 81.4(5) . . . . ? C49 C50 C54 C56 -42.5(6) . . . . ? C50 C45 C46 C47 3.0(5) . . . . ? C50 C45 C46 C51 -172.4(3) . . . . ? C51 C46 C47 C48 173.0(4) . . . . ? C18A C17 C22A C21A -2.6(17) . . . . ? C18A C17 C22A C26A -177.6(13) . . . . ? C18A C19A C20A C21A -0.7(14) . . . . ? C19A C18A C23A C24A 88.9(19) . . . . ? C19A C18A C23A C25A -39(2) . . . . ? C19A C20A C21A C22A -0.4(17) . . . . ? C20A C21A C22A C17 2.0(18) . . . . ? C20A C21A C22A C26A 177.6(11) . . . . ? C21A C22A C26A C27A 38.6(15) . . . . ? C21A C22A C26A C28A -84.1(16) . . . . ? C22A C17 C18A C19A 2(2) . . . . ? C22A C17 C18A C23A -177.5(11) . . . . ? C23A C18A C19A C20A 179.0(12) . . . . ? C58A Si1A C57A Er1 -156.7(16) . . . . ? C59A Si1A C57A Er1 83(2) . . . . ? C60A Si1A C57A Er1 -37(2) . . . . ? N2A C11A C12A C13A 13(2) . . . . ? C10A N2A C11A C12A 177.6(17) . . . . ? C10A N2A C15A C14A 177.4(15) . . . . ? C11A N2A C10A C9 -164.1(18) . . . . ? C11A N2A C15A C14A 58.2(19) . . . . ? C11A C12A C13A C14A 38(3) . . . . ? C12A C13A C14A C15A -40(3) . . . . ? C13A C14A C15A N2A -7(2) . . . . ? C15A N2A C10A C9 72(2) . . . . ? C15A N2A C11A C12A -60.9(17) . . . . ? N5A C39A C40A C41A 53.7(11) . . . . ? C38A N5A C39A C40A 175.0(9) . . . . ? C38A N5A C43A C42A -164.9(9) . . . . ? C39A N5A C38A C37 -54.9(12) . . . . ? C39A N5A C43A C42A 73.2(10) . . . . ? C39A C40A C41A C42A -42.0(13) . . . . ? C40A C41A C42A C43A 46.3(11) . . . . ? C41A C42A C43A N5A -62.1(10) . . . . ? C43A N5A C38A C37 -169.6(9) . . . . ? C43A N5A C39A C40A -67.8(10) . . . . ? C61A O1 C64A C63A 5(2) . . . . ? C61A C62A C63A C64A 24(2) . . . . ? C62A C63A C64A O1 -18(2) . . . . ? C64A O1 C61A C62A 9(2) . . . . ? _shelx_res_file ; TITL 210725c_0m_a.res in P-1 2c.res created by SHELXL-2018/3 at 19:58:44 on 16-Apr-2024 REM Old TITL 210725c_0m in P1 REM SHELXT solution in P-1 REM R1 0.110, Rweak 0.014, Alpha 0.037, Orientation as input REM Formula found by SHELXT: C51 Er N9 O4 CELL 0.71073 13.1343 13.9845 18.709 73.486 84.862 71.051 ZERR 2 0.0018 0.0019 0.0025 0.002 0.002 0.002 LATT 1 SFAC C H Er N O Si UNIT 128 182 2 12 2 2 DFIX 1.54 0.001 C12 C11 C13 C12 C14 C13 C15 C14 DFIX 1.48 0.001 N5 C39 N5 C43 N5 C38 DFIX 1.48 0.001 N2 C11 N2 C15 N2 C10 DFIX 1.54 C12 C13 C13 C14 DANG 2.515 C12 C14 SADI C9 C10 C9 C10A DFIX 1.54 0.001 C40 C39 C41 C40 C42 C41 C43 C42 SADI N2 C10 N2A C10A N2 C15 N2A C15A N2A C11A N2 C11 SADI C15 C14 C15A C14A C14A C13A C14 C13 C13A C12A C13 C12 C12A C11A C12 C11 SIMU 0.01 0.02 2 C9 > C15 N2A C10A > C15A SADI Er1 C57 Er1 C57A SADI Si1A C57A Si1 C57 Si1 C60 Si1A C59A Si1A C58A Si1 C58 Si1A C60A Si1 C59 SADI C57A C58A C57A C59A C57A C60A SADI C58A C59A C58A C60A C59A C60A SIMU 0.01 0.02 2 Si1 > C60 Si1A C57A > C60A SADI Er1 C57A Er1 C57 SADI Si1 C57 Si1A C57A SADI C38A C37 C38 C37 SADI N5A C38A N5 C38 N5 C43 N5A C43A N5A C39A N5 C39 SADI C43 C42 C43A C42A C42 C41 C42A C41A C41 C40 C41A C40A C40A C39A C40 C39 SIMU 0.01 0.02 2 C37 > C43 N5A C38A > C43A SADI O1 C61A O1 C61 O1 C64A O1 C64 SADI C62A C61A C62 C61 C63A C62A C63 C62 C64A C63A C64 C63 SIMU 0.01 0.02 2 O1 > C64 C61A > C64A FLAT C22 C20 C19 C17 C21 C18 C23 C26 N3 FLAT C22A C20A C19A C17 C21A C18A C23A C26A N3 SIMU 0.01 0.02 2 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C27 C28 C18A C19A = C20A C21A C22A C23A C24A C25A C26A C27A C28A L.S. 10 PLAN 2 SIZE 0.19 0.2 0.21 TEMP 26.85 CONF FREE C14 C12 LIST 4 MORE -1 BOND $H fmap 2 acta REM REM REM SAME 0.02 0.04 Er1 Si1A C57A > C60A WGHT 0.054200 0.975800 FVAR 0.30859 0.68921 0.58015 0.40948 0.64205 0.60552 ER1 3 0.666033 0.723301 0.241032 11.00000 0.04351 0.04167 = 0.03963 -0.00655 -0.00364 -0.01560 PART 1 SI1 6 0.505364 0.514081 0.309782 21.00000 0.07484 0.06139 = 0.11567 -0.00199 -0.00057 -0.03408 C57 1 0.595691 0.583137 0.248801 21.00000 0.05533 0.05448 = 0.10583 -0.01618 -0.00732 -0.02845 AFIX 23 H57A 2 0.562934 0.603410 0.200067 21.00000 -1.20000 H57B 2 0.660568 0.525371 0.247320 21.00000 -1.20000 AFIX 0 C58 1 0.580611 0.409600 0.389589 21.00000 0.11675 0.13921 = 0.14054 0.03385 0.00182 -0.03385 AFIX 137 H58A 2 0.629140 0.353180 0.371941 21.00000 -1.50000 H58B 2 0.530913 0.383711 0.424235 21.00000 -1.50000 H58C 2 0.620801 0.437730 0.413977 21.00000 -1.50000 AFIX 0 C59 1 0.435762 0.461378 0.256689 21.00000 0.18030 0.17452 = 0.20752 -0.00682 -0.01680 -0.13802 AFIX 137 H59A 2 0.392059 0.517937 0.218564 21.00000 -1.50000 H59B 2 0.390942 0.426074 0.289673 21.00000 -1.50000 H59C 2 0.487953 0.412614 0.234115 21.00000 -1.50000 AFIX 0 C60 1 0.385272 0.599605 0.344758 21.00000 0.11438 0.13021 = 0.19935 0.02276 0.05808 -0.03848 AFIX 137 H60A 2 0.406354 0.643588 0.367716 21.00000 -1.50000 H60B 2 0.349644 0.557206 0.380799 21.00000 -1.50000 H60C 2 0.337124 0.642668 0.304018 21.00000 -1.50000 AFIX 0 SAME 0.02 0.04 O1 C61A > C64A PART 0 O1 5 0.491481 0.823051 0.189359 11.00000 0.06315 0.07398 = 0.07432 -0.01798 -0.02095 -0.01688 PART 1 C61 1 0.449943 0.821432 0.120203 51.00000 0.07960 0.11293 = 0.09049 -0.02904 -0.03492 -0.01886 AFIX 23 H61A 2 0.499698 0.766955 0.100278 51.00000 -1.20000 H61B 2 0.438814 0.888556 0.083228 51.00000 -1.20000 AFIX 0 C62 1 0.347679 0.799978 0.139973 51.00000 0.08211 0.12478 = 0.11978 -0.04158 -0.03491 -0.03272 AFIX 23 H62A 2 0.359139 0.724915 0.155815 51.00000 -1.20000 H62B 2 0.298807 0.831051 0.097695 51.00000 -1.20000 AFIX 0 C63 1 0.301779 0.849602 0.204046 51.00000 0.07407 0.13476 = 0.11171 -0.03713 -0.02155 -0.02919 AFIX 23 H63A 2 0.260651 0.923187 0.185449 51.00000 -1.20000 H63B 2 0.256564 0.812839 0.236434 51.00000 -1.20000 AFIX 0 C64 1 0.403360 0.836047 0.244026 51.00000 0.05469 0.10591 = 0.09667 -0.02806 -0.01025 -0.03011 AFIX 23 H64A 2 0.395504 0.897260 0.261256 51.00000 -1.20000 H64B 2 0.417930 0.774731 0.286700 51.00000 -1.20000 AFIX 0 PART 0 N1 4 0.809257 0.702063 0.067606 11.00000 0.05929 0.05668 = 0.05069 -0.02420 -0.00062 -0.01177 N3 4 0.673497 0.915226 0.197184 11.00000 0.05331 0.04450 = 0.05070 -0.01374 0.00953 -0.02044 N4 4 0.623546 0.785208 0.420883 11.00000 0.03462 0.04866 = 0.04186 -0.01028 0.00083 -0.01066 N6 4 0.840846 0.600395 0.295377 11.00000 0.03756 0.05164 = 0.04157 -0.01351 0.00117 -0.01066 C1 1 0.756408 0.753351 0.119749 11.00000 0.05434 0.05121 = 0.04357 -0.01490 -0.00137 -0.01502 C2 1 0.764900 0.854248 0.094171 11.00000 0.05061 0.04718 = 0.04291 -0.00735 0.00663 -0.01274 C3 1 0.824734 0.864090 0.024838 11.00000 0.05208 0.06440 = 0.04551 -0.01117 0.00633 -0.01367 C4 1 0.863645 0.941647 -0.022078 11.00000 0.07499 0.08086 = 0.06006 -0.00888 0.01796 -0.02494 AFIX 43 H4 2 0.849914 1.006236 -0.012248 11.00000 -1.20000 AFIX 0 C5 1 0.923063 0.919915 -0.083470 11.00000 0.08558 0.12539 = 0.07553 -0.01202 0.03737 -0.04062 AFIX 43 H5 2 0.949517 0.970757 -0.115400 11.00000 -1.20000 AFIX 0 C6 1 0.944072 0.823887 -0.098464 11.00000 0.09165 0.14978 = 0.07405 -0.05033 0.03898 -0.03583 AFIX 43 H6 2 0.982174 0.812608 -0.141252 11.00000 -1.20000 AFIX 0 C7 1 0.910352 0.745614 -0.052150 11.00000 0.07017 0.11497 = 0.07330 -0.04933 0.01898 -0.02619 AFIX 43 H7 2 0.926599 0.680595 -0.061774 11.00000 -1.20000 AFIX 0 C8 1 0.850414 0.766442 0.010414 11.00000 0.05236 0.07732 = 0.04619 -0.02381 0.00276 -0.01015 SAME 0.02 0.04 C9 N2A C10A > C15A C9 1 0.818550 0.593617 0.072635 11.00000 0.07160 0.06609 = 0.08206 -0.03974 -0.00991 -0.00633 PART 1 AFIX 23 H9AA 2 0.825009 0.553677 0.124640 31.00000 -1.20000 H9AB 2 0.883632 0.563175 0.047378 31.00000 -1.20000 AFIX 23 PART 2 H9BC 2 0.813938 0.555884 0.124437 -31.00000 -1.20000 H9BD 2 0.888143 0.559753 0.053741 -31.00000 -1.20000 AFIX 0 PART 1 N2 4 0.727180 0.473263 0.062002 31.00000 0.11060 0.10488 = 0.15716 -0.07076 0.00707 -0.05397 C10 1 0.724087 0.584552 0.038913 31.00000 0.09429 0.08595 = 0.13077 -0.05398 -0.01464 -0.02850 AFIX 23 H10A 2 0.657670 0.627798 0.055650 31.00000 -1.20000 H10B 2 0.726932 0.608736 -0.015006 31.00000 -1.20000 AFIX 0 C11 1 0.787554 0.416450 0.007931 31.00000 0.13625 0.11610 = 0.18693 -0.07864 0.03048 -0.05499 AFIX 23 H11A 2 0.860222 0.420690 0.001796 31.00000 -1.20000 H11B 2 0.751865 0.445401 -0.040242 31.00000 -1.20000 AFIX 0 C12 1 0.788853 0.302054 0.042043 31.00000 0.13495 0.11962 = 0.21560 -0.08959 0.02270 -0.06337 AFIX 23 H12A 2 0.815790 0.277323 0.092811 31.00000 -1.20000 H12B 2 0.836089 0.257405 0.013406 31.00000 -1.20000 AFIX 0 C13 1 10.673720 0.296524 10.041430 31.00000 0.12872 0.12206 = 0.20155 -0.09454 0.02586 -0.08136 AFIX 23 H13A 2 0.640977 0.332034 -0.007433 31.00000 -1.20000 H13B 2 0.673894 0.224168 0.054986 31.00000 -1.20000 AFIX 0 C14 1 0.613112 0.352613 0.099858 31.00000 0.14154 0.12822 = 0.21153 -0.06868 0.02722 -0.06816 AFIX 23 H14A 2 0.647327 0.317470 0.148292 31.00000 -1.20000 H14B 2 0.539153 0.352050 0.103867 31.00000 -1.20000 AFIX 0 C15 1 0.616609 0.466311 0.073699 31.00000 0.13270 0.12118 = 0.18907 -0.07898 0.02106 -0.04826 AFIX 23 H15A 2 0.576604 0.501796 0.027385 31.00000 -1.20000 H15B 2 0.581179 0.502808 0.110556 31.00000 -1.20000 AFIX 0 PART 0 C16 1 0.723888 0.931584 0.134350 11.00000 0.05606 0.04116 = 0.05156 -0.00624 0.00971 -0.01830 AFIX 43 H16 2 0.733811 0.996890 0.114469 11.00000 -1.20000 AFIX 0 SAME 0.02 0.04 C17 C18A > C28A C17 1 0.636919 1.000289 0.231863 11.00000 0.07480 0.04871 = 0.06918 -0.02595 0.03657 -0.03520 PART 1 C18 1 0.534363 1.073619 0.209311 61.00000 0.07933 0.05474 = 0.07998 -0.02694 0.03610 -0.02290 C19 1 0.494851 1.156614 0.244431 61.00000 0.08731 0.06765 = 0.08376 -0.03302 0.02950 -0.01442 AFIX 43 H19 2 0.427224 1.205404 0.231331 61.00000 -1.20000 AFIX 0 C20 1 0.552727 1.165894 0.295704 61.00000 0.09435 0.06862 = 0.09274 -0.04279 0.02992 -0.01611 AFIX 43 H20 2 0.525231 1.220852 0.317767 61.00000 -1.20000 AFIX 0 C21 1 0.653561 1.094060 0.316221 61.00000 0.09067 0.06006 = 0.08690 -0.04354 0.03162 -0.02512 AFIX 43 H21 2 0.692160 1.100976 0.352749 61.00000 -1.20000 AFIX 0 C22 1 0.698385 1.012335 0.283852 61.00000 0.08064 0.05868 = 0.07843 -0.03812 0.03765 -0.04078 C23 1 0.464589 1.073851 0.149645 61.00000 0.07386 0.06072 = 0.08854 -0.02019 0.02770 -0.01371 AFIX 13 H23 2 0.478111 1.000972 0.148912 61.00000 -1.20000 AFIX 0 C24 1 0.490229 1.135716 0.071927 61.00000 0.10645 0.08867 = 0.09279 -0.01047 0.03472 0.00229 AFIX 137 H24A 2 0.452682 1.209181 0.064862 61.00000 -1.50000 H24B 2 0.467703 1.111840 0.034562 61.00000 -1.50000 H24C 2 0.566315 1.124766 0.067815 61.00000 -1.50000 AFIX 0 C25 1 0.344055 1.121721 0.161802 61.00000 0.08271 0.10224 = 0.10748 -0.00492 0.02597 -0.00977 AFIX 137 H25A 2 0.324630 1.087226 0.210688 61.00000 -1.50000 H25B 2 0.304048 1.112729 0.125047 61.00000 -1.50000 H25C 2 0.327842 1.195252 0.157303 61.00000 -1.50000 AFIX 0 C26 1 0.812642 0.940943 0.299254 61.00000 0.08562 0.06601 = 0.07944 -0.04378 0.02088 -0.04885 AFIX 13 H26 2 0.819085 0.876691 0.285420 61.00000 -1.20000 AFIX 0 C27 1 0.842307 0.909722 0.381433 61.00000 0.09927 0.10133 = 0.08740 -0.04494 0.00831 -0.05844 AFIX 137 H27A 2 0.847369 0.969589 0.394559 61.00000 -1.50000 H27B 2 0.910338 0.855020 0.390297 61.00000 -1.50000 H27C 2 0.787905 0.884886 0.411221 61.00000 -1.50000 AFIX 0 C28 1 0.888892 0.995376 0.248083 61.00000 0.07840 0.08873 = 0.10246 -0.03464 0.03428 -0.03777 AFIX 137 H28A 2 0.874725 1.003243 0.196924 61.00000 -1.50000 H28B 2 0.962315 0.953273 0.260022 61.00000 -1.50000 H28C 2 0.876808 1.063285 0.255648 61.00000 -1.50000 AFIX 0 PART 0 C29 1 0.674781 0.736642 0.367543 11.00000 0.03651 0.05039 = 0.04156 -0.00736 0.00112 -0.01426 C30 1 0.766256 0.657185 0.403434 11.00000 0.03950 0.05458 = 0.04082 -0.01127 -0.00137 -0.00925 C31 1 0.768425 0.657115 0.480353 11.00000 0.03986 0.06315 = 0.04211 -0.01340 -0.00053 -0.01195 C32 1 0.836572 0.598786 0.541554 11.00000 0.04496 0.08439 = 0.05203 -0.01420 -0.00946 -0.00273 AFIX 43 H32 2 0.897191 0.543439 0.537055 11.00000 -1.20000 AFIX 0 C33 1 0.813537 0.623622 0.608031 11.00000 0.05715 0.10855 = 0.04663 -0.01883 -0.01130 -0.01432 AFIX 43 H33 2 0.858426 0.584295 0.648863 11.00000 -1.20000 AFIX 0 C34 1 0.723568 0.707193 0.615438 11.00000 0.05904 0.10403 = 0.04666 -0.02857 0.00089 -0.02705 AFIX 43 H34 2 0.710111 0.723423 0.660958 11.00000 -1.20000 AFIX 0 C35 1 0.653943 0.766410 0.556171 11.00000 0.04296 0.07462 = 0.05218 -0.02513 0.00733 -0.01905 AFIX 43 H35 2 0.593951 0.822114 0.561047 11.00000 -1.20000 AFIX 0 C36 1 0.676948 0.739627 0.489489 11.00000 0.03739 0.05796 = 0.04373 -0.01345 0.00304 -0.01854 SAME 0.02 0.04 C37 N5A C38A > C43A C37 1 0.522913 0.871638 0.408721 11.00000 0.03566 0.05126 = 0.05162 -0.00964 0.00348 -0.00966 PART 1 AFIX 23 H37A 2 0.504839 0.894177 0.356125 41.00000 -1.20000 H37B 2 0.533522 0.930254 0.421546 41.00000 -1.20000 AFIX 23 PART 2 H37C 2 0.512758 0.907539 0.356012 -41.00000 -1.20000 H37D 2 0.523908 0.921798 0.435145 -41.00000 -1.20000 AFIX 0 PART 1 N5 4 0.329427 0.899647 0.407093 41.00000 0.03640 0.05558 = 0.07326 -0.01460 0.00152 -0.01434 C38 1 0.427250 0.844459 0.454019 41.00000 0.03445 0.04954 = 0.06025 -0.01029 0.00910 -0.00784 AFIX 23 H38A 2 0.440088 0.769209 0.467531 41.00000 -1.20000 H38B 2 0.418329 0.866760 0.499402 41.00000 -1.20000 AFIX 0 C39 1 0.290983 1.013135 0.402351 41.00000 0.04420 0.05833 = 0.08015 -0.01221 -0.00077 -0.01253 AFIX 23 H39A 2 0.345475 1.044768 0.378746 41.00000 -1.20000 H39B 2 0.278879 1.022596 0.452155 41.00000 -1.20000 AFIX 0 C40 1 0.185687 1.067927 0.357057 41.00000 0.05129 0.07710 = 0.09352 0.00223 -0.00476 -0.00260 AFIX 23 H40A 2 0.196644 1.055384 0.308124 41.00000 -1.20000 H40B 2 0.164948 1.143094 0.350497 41.00000 -1.20000 AFIX 0 C41 1 0.095555 1.025587 0.397835 41.00000 0.04644 0.08505 = 0.10034 -0.00123 -0.00783 -0.00817 AFIX 23 H41A 2 0.093268 1.021728 0.450520 41.00000 -1.20000 H41B 2 0.025502 1.066718 0.375472 41.00000 -1.20000 AFIX 0 C42 1 0.135889 0.916036 0.383928 41.00000 0.04910 0.09316 = 0.10048 -0.00880 -0.00976 -0.01678 AFIX 23 H42A 2 0.144602 0.923632 0.330771 41.00000 -1.20000 H42B 2 0.082570 0.880360 0.401718 41.00000 -1.20000 AFIX 0 C43 1 0.243855 0.849048 0.423639 41.00000 0.04885 0.07300 = 0.09103 -0.00737 -0.00391 -0.02006 AFIX 23 H43A 2 0.231580 0.831909 0.477016 41.00000 -1.20000 H43B 2 0.269185 0.783630 0.409545 41.00000 -1.20000 AFIX 0 PART 0 C44 1 0.846224 0.593077 0.365713 11.00000 0.03809 0.05188 = 0.04383 -0.00716 -0.00362 -0.00497 AFIX 43 H44 2 0.905430 0.543342 0.392849 11.00000 -1.20000 AFIX 0 C45 1 0.930934 0.534435 0.262910 11.00000 0.03918 0.05752 = 0.04436 -0.01510 -0.00570 -0.00618 C46 1 1.007207 0.580014 0.223082 11.00000 0.03927 0.07329 = 0.05113 -0.02003 0.00152 -0.01143 C47 1 1.089749 0.519083 0.188324 11.00000 0.05785 0.08696 = 0.06550 -0.02467 0.01468 -0.01234 AFIX 43 H47 2 1.139463 0.548596 0.160099 11.00000 -1.20000 AFIX 0 C48 1 1.100054 0.417466 0.194336 11.00000 0.06778 0.10117 = 0.06946 -0.04150 0.01258 0.00185 AFIX 43 H48 2 1.157008 0.378236 0.170868 11.00000 -1.20000 AFIX 0 C49 1 1.027318 0.371950 0.234683 11.00000 0.07230 0.06536 = 0.07781 -0.03333 -0.00666 0.00346 AFIX 43 H49 2 1.035619 0.302080 0.238414 11.00000 -1.20000 AFIX 0 C50 1 0.939995 0.429908 0.270619 11.00000 0.05015 0.05678 = 0.06112 -0.01715 -0.00875 -0.00293 C51 1 1.004665 0.688121 0.222827 11.00000 0.04859 0.07743 = 0.07490 -0.01981 0.00762 -0.02486 AFIX 13 H51 2 0.929353 0.729467 0.227197 11.00000 -1.20000 AFIX 0 C52 1 1.065592 0.681538 0.291208 11.00000 0.08624 0.10586 = 0.11020 -0.03872 -0.01068 -0.04162 AFIX 137 H52A 2 1.029355 0.655672 0.335765 11.00000 -1.50000 H52B 2 1.067901 0.750108 0.289374 11.00000 -1.50000 H52C 2 1.137642 0.634716 0.291272 11.00000 -1.50000 AFIX 0 C53 1 1.051096 0.747224 0.151981 11.00000 0.07008 0.10328 = 0.10388 -0.01273 0.00899 -0.03990 AFIX 137 H53A 2 1.126890 0.712287 0.149236 11.00000 -1.50000 H53B 2 1.039562 0.817942 0.153671 11.00000 -1.50000 H53C 2 1.015780 0.748287 0.108871 11.00000 -1.50000 AFIX 0 C54 1 0.865584 0.376408 0.318274 11.00000 0.06136 0.04989 = 0.11004 -0.01349 0.00122 -0.00947 AFIX 13 H54 2 0.798985 0.431132 0.324324 11.00000 -1.20000 AFIX 0 C55 1 0.914112 0.316497 0.396327 11.00000 0.10445 0.08094 = 0.11277 0.00687 0.01728 -0.02155 AFIX 137 H55A 2 0.974458 0.256742 0.392926 11.00000 -1.50000 H55B 2 0.860667 0.293317 0.428517 11.00000 -1.50000 H55C 2 0.937504 0.362032 0.416262 11.00000 -1.50000 AFIX 0 C56 1 0.835389 0.301820 0.284097 11.00000 0.11760 0.09108 = 0.22161 -0.05640 -0.00322 -0.04684 AFIX 137 H56A 2 0.809645 0.338067 0.234113 11.00000 -1.50000 H56B 2 0.779984 0.278206 0.313451 11.00000 -1.50000 H56C 2 0.897617 0.242453 0.283311 11.00000 -1.50000 AFIX 0 PART 2 C18A 1 0.537404 1.078248 0.223432 -61.00000 0.07907 0.05449 = 0.08224 -0.02771 0.03437 -0.02772 C19A 1 0.518000 1.146412 0.269380 -61.00000 0.08636 0.06282 = 0.08571 -0.04098 0.03126 -0.02568 AFIX 43 H19A 2 0.452054 1.199205 0.264936 -61.00000 -1.20000 AFIX 0 C20A 1 0.589203 1.139596 0.319237 -61.00000 0.09255 0.06501 = 0.08787 -0.04258 0.02603 -0.02303 AFIX 43 H20A 2 0.571530 1.187698 0.347503 -61.00000 -1.20000 AFIX 0 C21A 1 0.686876 1.063529 0.329207 -61.00000 0.08980 0.06433 = 0.08855 -0.04093 0.03474 -0.02672 AFIX 43 H21A 2 0.735728 1.059893 0.363694 -61.00000 -1.20000 AFIX 0 C22A 1 0.712807 0.990724 0.286749 -61.00000 0.08485 0.05711 = 0.07883 -0.04267 0.04021 -0.03901 C23A 1 0.460575 1.081075 0.167814 -61.00000 0.07980 0.05634 = 0.09056 -0.02303 0.03449 -0.01621 AFIX 13 H23A 2 0.481379 1.009832 0.161869 -61.00000 -1.20000 AFIX 0 C24A 1 0.470461 1.152895 0.090667 -61.00000 0.11150 0.07729 = 0.10446 -0.00973 0.03938 0.01263 AFIX 137 H24D 2 0.468943 1.219936 0.095373 -61.00000 -1.50000 H24E 2 0.411507 1.162056 0.059864 -61.00000 -1.50000 H24F 2 0.537142 1.121804 0.068305 -61.00000 -1.50000 AFIX 0 C25A 1 0.344662 1.106115 0.193139 -61.00000 0.07694 0.08820 = 0.10829 -0.00908 0.03701 -0.00187 AFIX 137 H25D 2 0.342233 1.085639 0.246623 -61.00000 -1.50000 H25E 2 0.309222 1.068423 0.173885 -61.00000 -1.50000 H25F 2 0.308898 1.180190 0.174996 -61.00000 -1.50000 AFIX 0 C26A 1 0.824820 0.913013 0.300351 -61.00000 0.08300 0.06538 = 0.07850 -0.04728 0.02571 -0.04866 AFIX 13 H26A 2 0.825633 0.852106 0.284020 -61.00000 -1.20000 AFIX 0 C27A 1 0.865096 0.872182 0.382008 -61.00000 0.09611 0.08840 = 0.08638 -0.05510 0.02258 -0.05902 AFIX 137 H27D 2 0.862897 0.930481 0.400178 -61.00000 -1.50000 H27E 2 0.937700 0.825822 0.384261 -61.00000 -1.50000 H27F 2 0.819690 0.834902 0.412264 -61.00000 -1.50000 AFIX 0 C28A 1 0.907479 0.961279 0.252204 -61.00000 0.08639 0.06769 = 0.10092 -0.03876 0.02118 -0.03846 AFIX 137 H28D 2 0.894750 0.971313 0.200453 -61.00000 -1.50000 H28E 2 0.979033 0.914701 0.265500 -61.00000 -1.50000 H28F 2 0.899868 1.027730 0.260829 -61.00000 -1.50000 AFIX 0 SI1A 6 0.535705 0.511641 0.348860 -21.00000 0.08659 0.07633 = 0.11668 -0.01251 0.01755 -0.04864 C57A 1 0.589521 0.585184 0.263649 -21.00000 0.06680 0.06436 = 0.10809 -0.00927 0.01197 -0.02888 AFIX 23 H57C 2 0.530740 0.612420 0.228081 -21.00000 -1.20000 H57D 2 0.643639 0.530920 0.245962 -21.00000 -1.20000 AFIX 0 C58A 1 0.536817 0.380623 0.344506 -21.00000 0.13769 0.09812 = 0.16018 0.00142 0.01618 -0.05736 AFIX 137 H58D 2 0.520381 0.384289 0.294631 -21.00000 -1.50000 H58E 2 0.483892 0.358893 0.378137 -21.00000 -1.50000 H58F 2 0.606755 0.330785 0.358492 -21.00000 -1.50000 AFIX 0 C59A 1 0.396098 0.575767 0.372851 -21.00000 0.10799 0.09976 = 0.13877 0.01932 0.04898 -0.02633 AFIX 137 H59D 2 0.395714 0.618671 0.404902 -21.00000 -1.50000 H59E 2 0.363195 0.523230 0.398050 -21.00000 -1.50000 H59F 2 0.356499 0.618877 0.328128 -21.00000 -1.50000 AFIX 0 C60A 1 0.606807 0.484056 0.436445 -21.00000 0.12269 0.12186 = 0.11332 0.01408 0.02175 -0.05169 AFIX 137 H60D 2 0.682851 0.455527 0.429406 -21.00000 -1.50000 H60E 2 0.582547 0.434295 0.474894 -21.00000 -1.50000 H60F 2 0.592113 0.547954 0.450724 -21.00000 -1.50000 AFIX 0 N2A 4 0.738958 0.482878 0.025897 -31.00000 0.11104 0.10673 = 0.15866 -0.08894 0.00160 -0.04535 C10A 1 0.732436 0.589013 0.029352 -31.00000 0.09429 0.09117 = 0.12698 -0.05622 -0.01074 -0.03063 AFIX 23 H10C 2 0.733838 0.632558 -0.021147 -31.00000 -1.20000 H10D 2 0.663636 0.619250 0.050870 -31.00000 -1.20000 AFIX 0 C11A 1 0.667720 0.498586 -0.035335 -31.00000 0.13246 0.12389 = 0.16984 -0.08200 0.01373 -0.06612 AFIX 23 H11C 2 0.689581 0.540390 -0.081227 -31.00000 -1.20000 H11D 2 0.594243 0.535693 -0.024535 -31.00000 -1.20000 AFIX 0 C12A 1 0.674200 0.393021 -0.044064 -31.00000 0.15152 0.13833 = 0.19524 -0.09626 0.01399 -0.07123 AFIX 23 H12C 2 0.601707 0.392185 -0.049299 -31.00000 -1.20000 H12D 2 0.712374 0.384635 -0.089850 -31.00000 -1.20000 AFIX 0 C13A 1 0.728226 0.301754 0.018146 -31.00000 0.15226 0.13019 = 0.20982 -0.09298 0.01198 -0.05712 AFIX 23 H13C 2 0.805038 0.283640 0.008678 -31.00000 -1.20000 H13D 2 0.706294 0.242945 0.015540 -31.00000 -1.20000 AFIX 0 C14A 1 0.710825 0.310161 0.098168 -31.00000 0.15002 0.12907 = 0.21140 -0.07534 0.02234 -0.05677 AFIX 23 H14C 2 0.767967 0.256730 0.130105 -31.00000 -1.20000 H14D 2 0.642675 0.300038 0.116774 -31.00000 -1.20000 AFIX 0 C15A 1 0.710876 0.422462 0.098073 -31.00000 0.13848 0.11670 = 0.18925 -0.07985 0.00717 -0.05572 AFIX 23 H15C 2 0.639987 0.461154 0.112305 -31.00000 -1.20000 H15D 2 0.761767 0.415271 0.135264 -31.00000 -1.20000 AFIX 0 N5A 4 0.324333 0.895698 0.412841 -41.00000 0.03384 0.05375 = 0.06781 -0.01155 0.00451 -0.01108 C38A 1 0.432220 0.825339 0.437747 -41.00000 0.04216 0.05372 = 0.06553 -0.00782 0.00706 -0.01343 AFIX 23 H38C 2 0.445447 0.761971 0.422033 -41.00000 -1.20000 H38D 2 0.433975 0.805307 0.491808 -41.00000 -1.20000 AFIX 0 C39A 1 0.296401 0.994508 0.428403 -41.00000 0.04713 0.06836 = 0.09665 -0.02268 0.00124 -0.00782 AFIX 23 H39C 2 0.350977 1.027759 0.408208 -41.00000 -1.20000 H39D 2 0.294112 0.984305 0.481947 -41.00000 -1.20000 AFIX 0 C40A 1 0.186760 1.066242 0.394536 -41.00000 0.05352 0.07250 = 0.11074 -0.00695 -0.00180 -0.00189 AFIX 23 H40C 2 0.166321 1.130558 0.409945 -41.00000 -1.20000 H40D 2 0.191748 1.084594 0.340582 -41.00000 -1.20000 AFIX 0 C41A 1 0.102139 1.012347 0.419251 -41.00000 0.04338 0.08869 = 0.10532 -0.00091 -0.00298 -0.00585 AFIX 23 H41C 2 0.079241 1.017404 0.469164 -41.00000 -1.20000 H41D 2 0.040146 1.049808 0.386590 -41.00000 -1.20000 AFIX 0 C42A 1 0.136769 0.900725 0.419574 -41.00000 0.04634 0.08969 = 0.08191 -0.00896 -0.00692 -0.02482 AFIX 23 H42C 2 0.140878 0.894844 0.368896 -41.00000 -1.20000 H42D 2 0.085236 0.867473 0.446721 -41.00000 -1.20000 AFIX 0 C43A 1 0.245468 0.847604 0.456332 -41.00000 0.04678 0.07316 = 0.07756 -0.00482 -0.00049 -0.02203 AFIX 23 H43C 2 0.241338 0.854872 0.506642 -41.00000 -1.20000 H43D 2 0.268216 0.773312 0.459227 -41.00000 -1.20000 AFIX 0 C61A 1 0.484829 0.844320 0.107804 -51.00000 0.07922 0.10532 = 0.09361 -0.02855 -0.04164 -0.01431 AFIX 23 H61C 2 0.521953 0.781605 0.091858 -51.00000 -1.20000 H61D 2 0.515446 0.899398 0.082255 -51.00000 -1.20000 AFIX 0 C62A 1 0.364641 0.879005 0.093214 -51.00000 0.08485 0.12874 = 0.10710 -0.03033 -0.03772 -0.01908 AFIX 23 H62C 2 0.336308 0.954960 0.075911 -51.00000 -1.20000 H62D 2 0.349983 0.849475 0.055697 -51.00000 -1.20000 AFIX 0 C63A 1 0.314759 0.839608 0.165596 -51.00000 0.07356 0.12893 = 0.10882 -0.03691 -0.02809 -0.02743 AFIX 23 H63C 2 0.303893 0.773417 0.167920 -51.00000 -1.20000 H63D 2 0.245578 0.889856 0.171244 -51.00000 -1.20000 AFIX 0 C64A 1 0.391309 0.824950 0.226404 -51.00000 0.05748 0.11227 = 0.10399 -0.02898 -0.02438 -0.02948 AFIX 23 H64C 2 0.366486 0.882581 0.249341 -51.00000 -1.20000 H64D 2 0.398071 0.759593 0.264580 -51.00000 -1.20000 AFIX 0 HKLF 4 REM 210725c_0m_a.res in P-1 REM wR2 = 0.0972, GooF = S = 1.026, Restrained GooF = 1.051 for all data REM R1 = 0.0373 for 12035 Fo > 4sig(Fo) and 0.0472 for all 14091 data REM 985 parameters refined using 1227 restraints END WGHT 0.0542 0.9758 REM Highest difference peak 1.765, deepest hole -0.896, 1-sigma level 0.070 Q1 1 0.7384 0.7097 0.2337 11.00000 0.05 1.77 Q2 1 0.6650 0.6739 0.2799 11.00000 0.05 1.22 ; _shelx_res_checksum 91304 _shelx_hkl_file ; -1 0 0 921.41 31.90 -1 0 0 891.01 32.00 -2 0 0 921.91 31.80 -2 0 0 897.71 31.90 -2 0 0 845.42 31.60 2 0 0 945.31 31.70 -3 0 0 550.74 20.20 3 0 0 578.24 20.10 -4 0 0 543.25 20.40 -4 0 0 563.14 20.20 4 0 0 571.84 20.10 -5 0 0 1042.90 36.40 -5 0 0 989.40 36.70 5 0 0 1024.10 36.20 -6 0 0 1711.03 62.39 -6 0 0 1774.12 61.99 6 0 0 1767.22 61.79 -7 0 0 289.37 12.10 -7 0 0 298.47 11.60 7 0 0 295.17 11.30 -8 0 0 120.69 6.70 -8 0 0 116.99 5.90 8 0 0 120.29 5.50 -9 0 0 199.28 9.90 9 0 0 208.58 9.00 9 0 0 214.08 8.70 -10 0 0 76.49 6.00 10 0 0 84.29 4.80 10 0 0 68.29 4.70 -11 0 0 48.50 5.50 11 0 0 41.60 4.10 11 0 0 44.60 4.10 -12 0 0 274.07 12.90 12 0 0 278.47 11.40 12 0 0 259.27 11.70 -13 0 0 12.80 3.90 13 0 0 9.50 2.70 13 0 0 10.00 2.50 -14 0 0 16.80 4.80 14 0 0 10.00 3.20 14 0 0 12.20 2.70 -15 0 0 37.50 6.20 15 0 0 37.30 4.80 15 0 0 40.20 4.50 16 0 0 8.20 3.00 16 0 0 4.00 4.10 15 -1 0 2.90 2.50 15 -1 0 -0.50 3.40 -15 1 0 1.40 5.30 14 -1 0 30.70 4.20 14 -1 0 49.50 4.50 -14 1 0 43.00 6.20 13 -1 0 65.49 5.00 13 -1 0 69.69 5.70 -13 1 0 76.49 7.80 12 -1 0 14.00 2.60 12 -1 0 10.10 2.60 -12 1 0 11.10 3.70 11 -1 0 112.49 6.40 11 -1 0 120.39 6.20 -11 1 0 123.79 7.80 10 -1 0 111.29 6.00 -10 1 0 110.59 7.60 -10 1 0 118.79 6.50 9 -1 0 10.30 2.10 -9 1 0 6.80 2.70 -9 1 0 12.80 2.40 8 -1 0 359.26 14.00 -8 1 0 372.06 15.20 -8 1 0 373.46 14.50 7 -1 0 620.14 23.20 -7 1 0 638.44 23.50 -7 1 0 652.43 24.20 6 -1 0 34.00 2.50 -6 1 0 32.90 3.20 -6 1 0 38.40 2.80 5 -1 0 2164.58 76.39 -5 1 0 2153.88 76.99 -5 1 0 2201.28 76.59 4 -1 0 626.74 22.30 -4 1 0 626.24 22.40 -4 1 0 611.34 22.70 3 -1 0 340.07 12.40 -3 1 0 342.67 12.50 -3 1 0 339.87 12.70 -2 1 0 298.77 10.90 -2 1 0 301.37 11.00 1 -1 0 1498.05 50.39 1 -1 0 1439.26 50.39 -1 1 0 1361.16 50.29 0 -1 0 35.60 1.40 0 1 0 32.00 1.30 0 1 0 32.20 1.30 -1 -1 0 4838.42 179.98 -1 -1 0 5154.38 179.48 1 1 0 5371.76 179.38 1 1 0 5119.99 180.38 -2 -1 0 91.89 3.70 2 1 0 94.79 3.60 2 1 0 96.89 3.50 -3 -1 0 192.18 7.20 -3 -1 0 195.78 7.50 3 1 0 191.38 7.20 3 1 0 191.88 7.10 -4 -1 0 562.94 20.90 -4 -1 0 597.14 21.40 4 1 0 584.94 21.10 4 1 0 604.44 20.90 -5 -1 0 498.35 18.60 -5 -1 0 523.55 19.30 5 1 0 534.55 18.80 5 1 0 526.45 18.90 -6 -1 0 2.40 0.90 -6 -1 0 3.50 1.50 6 1 0 2.60 1.10 6 1 0 4.30 1.20 -7 -1 0 525.45 19.30 -7 -1 0 440.86 18.00 7 1 0 523.25 18.70 7 1 0 522.25 18.40 -8 -1 0 430.86 16.40 -8 -1 0 367.66 14.90 8 1 0 432.36 15.70 8 1 0 411.86 15.40 -9 -1 0 -3.10 2.10 9 1 0 1.10 1.80 9 1 0 1.30 1.70 -10 -1 0 96.09 6.30 10 1 0 85.79 5.30 10 1 0 96.59 5.20 -11 -1 0 181.58 9.80 11 1 0 206.78 8.70 11 1 0 200.18 9.00 -12 -1 0 27.60 4.10 12 1 0 28.70 4.00 12 1 0 32.60 3.80 -13 -1 0 106.19 7.80 13 1 0 111.19 6.10 13 1 0 100.79 6.40 -14 -1 0 22.90 4.70 14 1 0 22.70 3.20 14 1 0 31.30 4.00 -15 -1 0 4.30 4.50 15 1 0 -1.80 3.10 15 1 0 1.60 2.50 -16 -1 0 8.00 5.80 16 1 0 8.80 4.20 15 -2 0 26.00 4.70 15 -2 0 36.50 4.60 -15 2 0 22.60 6.70 14 -2 0 9.60 2.80 14 -2 0 13.00 3.50 -14 2 0 16.10 5.20 13 -2 0 4.10 2.40 13 -2 0 -0.40 2.50 -13 2 0 -0.10 3.90 12 -2 0 82.49 5.40 -12 2 0 84.59 6.00 -12 2 0 91.09 7.60 11 -2 0 147.29 7.40 -11 2 0 159.38 8.10 -11 2 0 152.88 9.30 10 -2 0 12.50 2.50 -10 2 0 15.90 3.70 -10 2 0 16.00 2.80 9 -2 0 280.87 11.40 -9 2 0 279.47 12.90 -9 2 0 290.27 11.90 8 -2 0 122.49 5.80 -8 2 0 129.09 6.30 -8 2 0 114.09 7.00 7 -2 0 57.19 3.50 -7 2 0 55.19 3.80 -7 2 0 53.39 4.50 6 -2 0 407.36 15.40 -6 2 0 418.46 16.20 -6 2 0 410.06 15.60 5 -2 0 87.09 4.00 -5 2 0 87.49 4.20 -5 2 0 81.79 4.70 4 -2 0 65.89 3.10 -4 2 0 65.29 3.40 -4 2 0 62.89 3.50 3 -2 0 1083.09 37.80 -3 2 0 1066.59 38.00 -3 2 0 1051.09 37.90 2 -2 0 1485.15 51.39 2 -2 0 1443.76 51.49 1 -2 0 33.60 1.60 1 -2 0 36.10 1.70 -1 2 0 33.20 1.60 -1 2 0 34.40 1.80 0 -2 0 653.93 24.20 0 2 0 696.53 24.00 0 2 0 679.03 24.20 0 2 0 701.03 23.90 -1 -2 0 828.92 28.70 -1 -2 0 770.52 29.00 1 2 0 829.12 29.00 1 2 0 849.32 28.80 -2 -2 0 8.30 0.80 -2 -2 0 6.20 0.90 2 2 0 5.90 1.00 2 2 0 4.50 0.60 -3 -2 0 3002.30 110.89 3 2 0 3160.48 110.29 3 2 0 3252.27 110.29 -4 -2 0 47.20 2.70 -4 -2 0 50.59 2.80 4 2 0 47.40 2.60 4 2 0 45.50 2.30 -5 -2 0 27.40 2.00 -5 -2 0 25.60 2.30 5 2 0 25.60 1.90 5 2 0 25.80 1.80 -6 -2 0 1045.60 37.40 -6 -2 0 1004.20 36.90 6 2 0 1045.30 36.80 6 2 0 1050.99 37.00 -7 -2 0 481.85 18.70 -7 -2 0 521.35 19.50 7 2 0 527.55 18.70 7 2 0 521.85 19.00 -8 -2 0 46.80 3.30 -8 -2 0 61.29 4.40 8 2 0 67.49 3.90 8 2 0 61.99 3.50 -9 -2 0 530.05 20.80 9 2 0 535.25 19.80 9 2 0 542.25 20.20 -10 -2 0 412.06 16.90 10 2 0 419.16 15.80 10 2 0 401.86 16.10 -11 -2 0 5.60 3.10 11 2 0 8.90 2.40 11 2 0 6.70 2.40 -12 -2 0 157.78 9.10 12 2 0 175.88 7.90 12 2 0 161.88 8.30 -13 -2 0 88.19 7.00 13 2 0 76.99 5.90 13 2 0 90.89 5.70 -14 -2 0 7.10 3.30 14 2 0 4.40 2.90 14 2 0 9.10 2.70 -15 -2 0 34.30 5.10 15 2 0 32.90 4.70 15 2 0 51.69 5.00 -16 -2 0 17.30 4.70 16 2 0 11.40 4.30 14 -3 0 17.20 4.00 14 -3 0 9.80 2.90 -14 3 0 12.20 5.70 13 -3 0 27.00 3.40 -13 3 0 36.60 6.20 -13 3 0 30.50 4.20 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116.69 -3 -4 0 3188.68 115.69 3 4 0 3336.97 115.39 3 4 0 3367.56 115.79 -4 -4 0 966.30 34.20 -4 -4 0 973.30 34.60 4 4 0 960.50 34.70 4 4 0 951.30 34.10 -5 -4 0 524.25 19.60 -5 -4 0 530.75 19.40 5 4 0 535.65 19.80 5 4 0 529.55 19.20 -6 -4 0 199.68 8.20 -6 -4 0 198.78 8.30 6 4 0 206.38 8.50 6 4 0 193.58 7.80 -7 -4 0 763.82 28.10 7 4 0 754.02 27.70 7 4 0 789.62 28.20 -8 -4 0 38.60 3.40 -8 -4 0 37.70 3.50 8 4 0 36.70 2.90 8 4 0 39.30 3.60 -9 -4 0 283.07 12.30 -9 -4 0 315.87 12.80 9 4 0 318.77 12.60 9 4 0 310.17 12.00 -10 -4 0 208.38 9.40 -10 -4 0 166.08 8.60 10 4 0 193.68 9.00 10 4 0 218.18 8.50 -11 -4 0 12.30 3.30 11 4 0 14.20 2.60 11 4 0 20.60 3.30 -12 -4 0 34.60 4.80 12 4 0 38.50 3.90 12 4 0 30.90 3.80 -13 -4 0 175.98 9.20 13 4 0 172.98 8.10 13 4 0 148.49 8.70 -14 -4 0 17.60 3.90 14 4 0 16.70 3.30 14 4 0 11.30 3.50 -15 -4 0 32.50 4.80 15 4 0 29.30 4.70 -16 -4 0 35.40 5.10 16 4 0 27.90 5.10 13 -5 0 39.90 5.00 -13 5 0 44.90 5.60 -13 5 0 41.20 7.40 12 -5 0 19.70 3.30 -12 5 0 27.70 3.90 -12 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47.70 3 5 0 1371.76 47.10 -4 -5 0 382.46 14.10 -4 -5 0 354.66 13.40 4 5 0 364.66 14.10 4 5 0 361.96 13.40 -5 -5 0 1876.61 65.69 -5 -5 0 1894.11 66.09 5 5 0 1885.61 66.29 5 5 0 1787.22 65.49 -6 -5 0 284.97 11.20 -6 -5 0 274.97 10.80 6 5 0 278.77 10.60 6 5 0 272.47 11.40 -7 -5 0 13.20 2.20 -7 -5 0 13.10 2.10 7 5 0 14.20 1.80 7 5 0 15.60 2.60 -8 -5 0 669.53 25.30 8 5 0 680.73 24.90 8 5 0 696.63 25.70 -9 -5 0 244.78 10.80 -9 -5 0 250.47 10.70 9 5 0 250.67 10.20 9 5 0 262.17 11.10 -10 -5 0 1.40 2.20 -10 -5 0 0.80 2.30 10 5 0 4.90 2.60 10 5 0 9.70 2.20 -11 -5 0 277.07 12.00 11 5 0 279.97 11.10 11 5 0 244.08 11.80 -12 -5 0 148.19 8.50 12 5 0 152.08 8.50 12 5 0 171.48 7.60 -13 -5 0 5.70 3.10 13 5 0 9.50 2.60 13 5 0 3.70 3.10 -14 -5 0 103.19 7.30 14 5 0 96.59 7.40 -15 -5 0 90.79 7.30 15 5 0 78.69 7.50 -16 -5 0 9.90 3.70 16 5 0 4.50 4.50 13 -6 0 6.10 3.00 -13 6 0 11.20 6.60 -13 6 0 8.70 3.30 12 -6 0 13.80 3.10 -12 6 0 19.10 6.00 -12 6 0 12.30 3.40 11 -6 0 42.90 4.80 -11 6 0 64.39 8.50 -11 6 0 39.90 5.50 10 -6 0 0.70 2.30 -10 6 0 5.60 4.00 -10 6 0 0.10 2.70 9 -6 0 31.20 4.00 -9 6 0 33.90 4.90 -9 6 0 36.40 4.80 8 -6 0 311.77 12.80 -8 6 0 302.87 14.20 -8 6 0 318.67 13.50 7 -6 0 114.79 6.30 -7 6 0 118.39 6.90 -7 6 0 121.69 7.70 6 -6 0 151.98 7.20 -6 6 0 146.89 7.60 5 -6 0 218.68 9.30 -5 6 0 221.18 10.00 -5 6 0 218.08 9.70 4 -6 0 4.60 1.70 4 -6 0 4.90 1.20 -4 6 0 3.40 1.80 -4 6 0 4.40 1.90 3 -6 0 211.08 8.70 3 -6 0 224.18 8.40 -3 6 0 211.78 8.80 -3 6 0 202.38 9.10 2 -6 0 1396.46 49.40 2 -6 0 1408.56 49.40 -2 6 0 1390.36 49.90 -2 6 0 1362.66 49.30 1 -6 0 167.58 7.00 1 -6 0 171.08 6.80 -1 6 0 159.58 6.50 -1 6 0 166.38 7.30 0 -6 0 480.95 17.50 0 -6 0 465.05 17.80 0 6 0 490.45 18.10 0 6 0 489.65 17.60 0 6 0 468.85 17.10 -1 -6 0 75.39 4.10 1 6 0 79.89 4.20 1 6 0 79.89 3.60 -2 -6 0 76.29 4.30 2 6 0 82.49 3.10 2 6 0 82.99 4.40 2 6 0 80.99 3.70 -3 -6 0 378.66 14.80 -3 -6 0 377.06 13.80 3 6 0 391.76 14.20 3 6 0 393.66 14.90 -4 -6 0 1469.15 53.79 -4 -6 0 1584.84 54.69 4 6 0 1533.55 54.69 4 6 0 1524.45 53.89 -5 -6 0 142.19 6.40 -5 -6 0 131.99 5.60 5 6 0 135.49 6.60 5 6 0 126.59 5.60 -6 -6 0 830.22 30.20 -6 -6 0 859.51 30.70 6 6 0 841.92 30.90 6 6 0 816.82 30.00 -7 -6 0 370.96 14.60 -7 -6 0 370.36 14.10 7 6 0 351.46 13.90 7 6 0 383.56 14.90 -8 -6 0 48.80 4.30 -8 -6 0 48.30 3.80 8 6 0 51.49 4.80 8 6 0 49.80 3.40 -9 -6 0 103.49 5.90 -9 -6 0 103.99 6.10 9 6 0 116.09 7.00 9 6 0 108.99 5.50 -10 -6 0 453.05 17.60 10 6 0 457.95 17.00 10 6 0 419.16 17.90 -11 -6 0 43.30 4.80 -11 -6 0 42.00 4.50 11 6 0 42.50 3.90 11 6 0 38.80 5.30 -12 -6 0 70.39 5.70 12 6 0 59.49 6.00 12 6 0 74.69 4.80 -13 -6 0 100.39 6.60 13 6 0 86.69 7.10 -14 -6 0 29.00 4.10 14 6 0 21.10 4.40 -15 -6 0 37.20 4.80 15 6 0 32.80 5.30 -16 -6 0 60.09 6.30 16 6 0 47.60 6.60 12 -7 0 38.60 4.40 -12 7 0 32.60 4.70 11 -7 0 4.30 2.70 -11 7 0 9.30 3.20 10 -7 0 18.70 3.40 -10 7 0 19.30 3.80 -10 7 0 28.60 6.70 9 -7 0 44.30 4.80 -9 7 0 56.49 5.40 -9 7 0 59.79 7.20 8 -7 0 11.20 2.60 -8 7 0 14.10 3.70 -8 7 0 13.50 3.10 7 -7 0 121.79 6.60 -7 7 0 126.49 7.30 6 -7 0 189.48 8.50 -6 7 0 170.48 9.00 -6 7 0 200.78 9.60 5 -7 0 2.60 1.90 -5 7 0 3.10 2.40 -5 7 0 1.60 2.10 4 -7 0 143.89 6.20 4 -7 0 137.99 6.70 -4 7 0 141.79 7.30 -4 7 0 151.88 7.20 3 -7 0 370.76 14.30 3 -7 0 373.76 14.00 -3 7 0 353.86 14.70 -3 7 0 378.76 14.40 2 -7 0 16.30 2.00 2 -7 0 13.80 1.90 -2 7 0 10.70 1.70 -2 7 0 9.10 2.10 1 -7 0 622.44 22.40 1 -7 0 615.04 22.60 -1 7 0 607.54 22.00 -1 7 0 598.04 22.90 0 -7 0 893.61 31.80 0 -7 0 881.61 32.10 0 7 0 876.61 32.40 0 7 0 883.81 31.20 -1 -7 0 111.69 5.90 1 7 0 127.09 6.10 1 7 0 127.19 5.40 -2 -7 0 674.63 25.30 2 7 0 697.13 25.50 2 7 0 680.33 24.70 -3 -7 0 630.84 23.60 -3 -7 0 624.34 22.40 3 7 0 632.24 23.80 3 7 0 640.14 22.90 -4 -7 0 17.50 2.40 -4 -7 0 14.80 1.50 4 7 0 19.20 2.70 4 7 0 19.00 2.00 -5 -7 0 468.75 17.80 -5 -7 0 519.35 18.80 5 7 0 491.75 18.00 5 7 0 481.45 19.00 -6 -7 0 269.17 10.90 -6 -7 0 252.67 10.00 6 7 0 255.37 11.10 6 7 0 253.17 10.00 -7 -7 0 17.00 2.40 -7 -7 0 12.70 2.50 7 7 0 17.60 2.20 7 7 0 15.40 2.90 -8 -7 0 225.08 9.80 -8 -7 0 217.48 9.20 8 7 0 215.98 8.80 8 7 0 209.88 10.20 -9 -7 0 213.48 9.40 -9 -7 0 230.88 10.00 9 7 0 197.08 10.10 9 7 0 223.28 9.00 -10 -7 0 1.80 2.40 -10 -7 0 1.20 2.40 10 7 0 3.20 2.10 10 7 0 3.60 3.00 -11 -7 0 157.08 8.20 11 7 0 174.08 7.70 11 7 0 163.48 9.10 -12 -7 0 144.89 7.80 12 7 0 146.79 8.70 -13 -7 0 -0.90 2.60 13 7 0 0.80 3.40 -14 -7 0 31.60 4.10 14 7 0 21.90 4.80 -15 -7 0 51.39 6.10 15 7 0 54.79 6.50 -16 -7 0 5.20 3.40 16 7 0 -2.50 4.90 11 -8 0 41.00 4.60 -11 8 0 48.60 6.30 10 -8 0 12.20 3.10 -10 8 0 9.10 3.40 9 -8 0 2.20 2.50 -9 8 0 1.40 2.70 8 -8 0 36.50 4.50 -8 8 0 49.50 5.40 7 -8 0 60.89 4.80 -7 8 0 58.79 5.40 6 -8 0 8.80 2.30 -6 8 0 13.90 3.00 5 -8 0 404.66 16.20 -5 8 0 421.06 16.90 4 -8 0 113.09 6.00 -4 8 0 120.49 6.80 3 -8 0 17.60 2.30 3 -8 0 14.60 2.40 -3 8 0 12.80 2.70 2 -8 0 245.58 10.20 2 -8 0 257.27 10.30 -2 8 0 248.38 10.90 1 -8 0 204.08 8.50 1 -8 0 209.28 8.80 -1 8 0 192.78 9.10 0 -8 0 50.09 3.30 0 -8 0 57.49 4.00 0 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50.29 4.50 2 -10 3 62.79 4.80 -3 10 -3 118.49 7.50 3 -10 3 125.49 6.70 -4 10 -3 49.50 5.20 4 -10 3 45.10 4.30 -5 10 -3 15.50 3.50 5 -10 3 16.90 3.10 -6 10 -3 93.49 7.10 6 -10 3 82.89 6.00 -7 10 -3 48.60 5.90 7 -10 3 43.20 5.10 -8 10 -3 18.10 3.90 8 -10 3 17.80 3.90 -9 10 -3 25.00 4.60 9 -10 3 21.20 4.70 16 9 -3 20.50 6.50 -16 -9 3 20.90 4.00 15 9 -3 -3.00 4.90 -15 -9 3 -1.20 2.80 14 9 -3 30.30 5.50 -14 -9 3 45.40 5.20 13 9 -3 79.29 7.90 -13 -9 3 90.69 6.20 12 9 -3 3.40 3.50 -12 -9 3 -1.30 2.30 -12 -9 3 6.00 3.10 11 9 -3 113.29 7.80 -11 -9 3 105.69 6.50 -11 -9 3 127.79 7.90 10 9 -3 94.19 7.10 -10 -9 3 83.19 5.30 -10 -9 3 83.79 6.40 9 9 -3 -1.50 2.60 -9 -9 3 1.70 1.90 -9 -9 3 -1.50 2.40 8 9 -3 107.59 7.40 -8 -9 3 111.59 7.10 -8 -9 3 104.19 5.70 7 9 -3 227.38 11.10 -7 -9 3 232.58 10.80 -7 -9 3 219.58 11.40 6 9 -3 1.00 1.50 6 9 -3 -1.00 2.60 -6 -9 3 -3.70 2.30 5 9 -3 45.00 5.30 5 9 -3 41.20 3.30 -5 -9 3 44.60 4.70 4 9 -3 321.27 12.10 4 9 -3 297.37 13.70 -4 -9 3 313.37 13.50 3 9 -3 0.70 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3 142.49 8.10 8 8 -3 84.59 6.50 -8 -8 3 84.89 6.00 -8 -8 3 83.59 5.10 7 8 -3 1.30 1.70 7 8 -3 1.80 2.60 -7 -8 3 -2.10 2.20 -7 -8 3 0.70 1.80 6 8 -3 427.26 15.60 6 8 -3 409.56 17.20 -6 -8 3 403.86 17.00 -6 -8 3 436.76 16.00 5 8 -3 385.26 13.90 5 8 -3 363.86 15.50 -5 -8 3 391.46 14.10 -5 -8 3 344.17 15.20 4 8 -3 -0.90 1.30 4 8 -3 2.00 2.40 -4 -8 3 -0.10 1.10 -4 -8 3 1.40 2.20 3 8 -3 371.96 14.40 3 8 -3 391.96 15.90 3 8 -3 394.16 14.30 -3 -8 3 377.26 15.50 2 8 -3 143.29 5.70 2 8 -3 139.19 7.40 -2 -8 3 120.39 6.90 1 8 -3 108.19 6.40 1 8 -3 112.29 5.30 -1 -8 3 109.19 6.10 -1 -8 3 102.49 5.20 0 8 -3 503.05 19.70 0 -8 3 506.75 19.30 0 -8 3 493.05 18.80 -1 8 -3 310.67 13.50 1 -8 3 329.37 12.80 1 -8 3 329.17 13.10 -2 8 -3 0.90 2.20 2 -8 3 -1.00 1.70 2 -8 3 0.70 1.80 -3 8 -3 141.69 7.60 3 -8 3 141.09 6.90 3 -8 3 145.89 6.80 -4 8 -3 160.48 8.10 4 -8 3 147.79 7.30 -5 8 -3 0.00 2.20 5 -8 3 -0.20 2.00 -6 8 -3 164.48 8.50 6 -8 3 159.38 7.80 -7 8 -3 27.40 3.90 7 -8 3 18.20 3.10 -8 8 -3 5.70 2.80 8 -8 3 4.50 2.60 -9 8 -3 55.89 6.00 9 -8 3 60.09 5.70 -10 8 -3 8.80 3.20 10 -8 3 11.50 3.60 -11 8 -3 1.80 3.10 11 -8 3 6.50 3.00 16 7 -3 10.60 6.30 -16 -7 3 17.30 4.00 15 7 -3 -6.60 4.70 -15 -7 3 1.50 3.10 14 7 -3 1.70 4.10 -14 -7 3 13.40 3.30 13 7 -3 56.79 7.10 -13 -7 3 60.89 5.30 12 7 -3 29.30 4.60 -12 -7 3 30.30 3.70 11 7 -3 37.00 4.70 -11 -7 3 31.80 4.50 -11 -7 3 42.90 4.10 10 7 -3 134.39 8.30 -10 -7 3 136.19 8.10 -10 -7 3 147.79 7.30 9 7 -3 77.99 6.30 -9 -7 3 74.79 5.00 -9 -7 3 61.79 5.60 8 7 -3 13.00 3.10 -8 -7 3 8.80 2.60 -8 -7 3 9.10 2.30 7 7 -3 136.39 5.80 7 7 -3 130.09 7.50 -7 -7 3 137.39 7.40 -7 -7 3 147.99 6.60 6 7 -3 115.69 4.90 6 7 -3 120.09 6.80 -6 -7 3 103.89 5.40 -6 -7 3 112.19 6.50 5 7 -3 151.38 6.10 5 7 -3 149.59 7.80 -5 -7 3 147.89 6.40 -5 -7 3 148.29 7.60 4 7 -3 691.33 24.50 4 7 -3 675.63 25.80 -4 -7 3 671.73 25.60 -4 -7 3 683.23 24.60 3 7 -3 41.90 3.90 3 7 -3 38.40 2.50 3 7 -3 36.50 2.50 -3 -7 3 28.00 3.70 2 7 -3 136.29 6.90 2 7 -3 132.79 5.50 -2 -7 3 129.79 6.60 -2 -7 3 133.29 5.60 1 7 -3 637.24 22.20 1 7 -3 619.24 23.30 -1 -7 3 611.74 23.00 -1 -7 3 583.14 22.30 0 7 -3 20.30 2.70 0 7 -3 20.50 2.20 0 -7 3 24.60 2.40 0 -7 3 23.70 2.70 -1 7 -3 44.20 4.00 -1 7 -3 39.30 3.00 1 -7 3 47.80 3.30 1 -7 3 52.29 3.70 -2 7 -3 288.47 13.10 -2 7 -3 353.26 13.90 2 -7 3 359.66 13.30 2 -7 3 362.46 13.40 -3 7 -3 31.70 3.30 -3 7 -3 37.10 4.00 3 -7 3 37.60 3.30 3 -7 3 42.90 3.30 -4 7 -3 68.69 5.10 -4 7 -3 90.49 5.50 4 -7 3 81.29 4.90 4 -7 3 91.59 4.60 -5 7 -3 88.49 6.00 -5 7 -3 103.59 6.30 5 -7 3 100.59 5.50 -6 7 -3 73.29 5.50 6 -7 3 82.39 5.20 -7 7 -3 13.00 2.90 7 -7 3 13.00 2.60 -8 7 -3 38.00 4.80 -8 7 -3 34.70 5.00 8 -7 3 35.60 4.10 -9 7 -3 38.00 5.10 -9 7 -3 39.70 7.40 9 -7 3 33.20 4.20 -10 7 -3 8.70 2.90 10 -7 3 6.20 2.80 -11 7 -3 54.19 5.90 11 -7 3 44.90 5.20 -12 7 -3 9.00 3.50 16 6 -3 0.70 5.40 -16 -6 3 2.50 3.20 15 6 -3 13.70 5.10 -15 -6 3 17.90 3.80 14 6 -3 34.80 5.40 -14 -6 3 31.20 4.20 13 6 -3 7.00 3.60 -13 -6 3 14.40 3.30 12 6 -3 33.90 4.70 -12 -6 3 36.00 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49.20 4.80 11 6 -4 61.69 6.30 -11 -6 4 59.89 5.10 10 6 -4 183.28 9.80 -10 -6 4 160.18 9.10 -10 -6 4 191.18 8.90 9 6 -4 203.78 10.40 -9 -6 4 193.68 10.00 -9 -6 4 217.48 9.50 8 6 -4 0.50 2.70 -8 -6 4 3.20 2.10 -8 -6 4 6.80 2.70 7 6 -4 326.77 12.80 7 6 -4 333.47 14.40 -7 -6 4 370.36 14.50 -7 -6 4 346.57 13.60 6 6 -4 65.59 5.30 6 6 -4 64.19 3.00 -6 -6 4 71.49 4.90 -6 -6 4 63.79 4.00 5 6 -4 129.29 5.00 5 6 -4 122.29 6.80 -5 -6 4 118.39 5.60 -5 -6 4 126.79 6.60 4 6 -4 548.35 19.30 4 6 -4 527.25 20.80 -4 -6 4 546.95 19.80 -4 -6 4 530.05 20.60 3 6 -4 371.16 14.80 -3 -6 4 365.96 13.70 -3 -6 4 372.46 13.50 -3 -6 4 364.66 14.60 2 6 -4 15.20 2.40 2 6 -4 14.30 1.80 -2 -6 4 13.80 2.20 -2 -6 4 14.40 1.70 1 6 -4 478.75 18.40 1 6 -4 487.25 17.60 -1 -6 4 485.05 17.60 -1 -6 4 473.05 18.30 0 6 -4 228.58 9.00 0 6 -4 226.98 9.70 0 -6 4 235.88 9.00 0 -6 4 225.68 9.40 -1 6 -4 86.89 5.00 -1 6 -4 98.89 4.50 1 -6 4 87.79 4.70 1 -6 4 91.39 4.50 -2 6 -4 171.38 8.00 -2 6 -4 177.38 7.50 2 -6 4 173.18 7.40 2 -6 4 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10.30 -8 -5 4 223.38 9.70 7 5 -4 48.10 4.90 7 5 -4 44.00 2.50 -7 -5 4 44.40 4.30 -7 -5 4 41.20 3.50 6 5 -4 95.89 5.80 6 5 -4 81.99 3.70 -6 -5 4 93.49 5.40 -6 -5 4 92.99 4.80 5 5 -4 380.26 14.10 5 5 -4 398.86 15.70 -5 -5 4 386.66 14.90 -5 -5 4 404.36 15.50 4 5 -4 349.07 12.50 4 5 -4 330.37 13.90 -4 -5 4 349.37 13.70 -4 -5 4 353.36 13.10 3 5 -4 175.18 7.90 3 5 -4 169.18 6.50 -3 -5 4 175.68 7.00 -3 -5 4 168.88 7.60 2 5 -4 229.48 8.90 2 5 -4 227.98 9.70 -2 -5 4 234.38 9.60 -2 -5 4 232.78 8.60 1 5 -4 38.10 3.10 1 5 -4 39.30 2.40 -1 -5 4 37.90 3.00 -1 -5 4 38.60 2.20 0 5 -4 233.88 8.80 0 5 -4 224.08 9.30 0 -5 4 222.68 9.20 -1 5 -4 1511.15 52.79 -1 5 -4 1451.45 53.19 1 -5 4 1462.85 52.89 1 -5 4 1532.45 52.79 -2 5 -4 79.29 4.50 -2 5 -4 85.69 4.20 2 -5 4 79.19 4.10 2 -5 4 82.59 4.10 -3 5 -4 6.00 1.70 3 -5 4 5.00 1.30 3 -5 4 4.50 1.50 -4 5 -4 327.27 13.20 4 -5 4 337.37 13.00 4 -5 4 332.37 12.60 -5 5 -4 77.99 5.20 -5 5 -4 88.99 5.20 5 -5 4 84.79 4.80 5 -5 4 88.29 4.20 -6 5 -4 154.18 7.50 -6 5 -4 157.78 8.00 6 -5 4 145.99 7.10 -7 5 -4 238.98 10.20 -7 5 -4 218.58 10.70 7 -5 4 217.18 9.70 -8 5 -4 35.90 4.20 -8 5 -4 26.80 4.00 8 -5 4 29.20 3.60 -9 5 -4 59.69 5.00 -9 5 -4 52.19 6.40 9 -5 4 50.59 4.40 -10 5 -4 101.29 8.40 -10 5 -4 105.39 6.60 10 -5 4 98.29 6.20 -11 5 -4 21.90 5.20 -11 5 -4 15.60 3.30 11 -5 4 23.20 3.30 -12 5 -4 24.40 3.70 -12 5 -4 23.50 6.40 12 -5 4 27.10 3.60 -13 5 -4 25.40 7.60 13 -5 4 40.70 5.10 16 4 -4 24.20 5.90 -16 -4 4 27.90 4.70 15 4 -4 30.20 5.30 -15 -4 4 39.90 5.60 14 4 -4 -3.50 3.30 -14 -4 4 4.50 3.10 13 4 -4 38.60 4.80 -13 -4 4 41.70 5.20 12 4 -4 175.88 9.60 -12 -4 4 193.58 9.50 11 4 -4 31.40 4.10 -11 -4 4 29.20 3.80 10 4 -4 243.08 11.10 -10 -4 4 251.67 10.90 -10 -4 4 221.18 10.80 9 4 -4 286.47 12.70 -9 -4 4 294.47 12.60 -9 -4 4 299.17 12.40 8 4 -4 28.30 4.10 8 4 -4 30.70 2.50 -8 -4 4 24.80 3.00 7 4 -4 272.57 11.40 7 4 -4 261.87 9.90 -7 -4 4 274.27 11.20 -7 -4 4 250.97 10.90 6 4 -4 790.02 29.00 6 4 -4 786.62 27.70 -6 -4 4 793.22 28.80 -6 -4 4 750.72 28.50 5 4 -4 245.08 10.20 5 4 -4 219.88 8.60 -5 -4 4 238.48 9.50 -5 -4 4 238.58 9.80 4 4 -4 2391.66 86.19 4 4 -4 2431.66 84.89 -4 -4 4 2440.56 85.59 -4 -4 4 2454.05 85.99 3 4 -4 766.32 26.70 3 4 -4 727.13 27.80 -3 -4 4 764.72 27.20 -3 -4 4 768.02 27.60 2 4 -4 291.97 11.50 -2 -4 4 295.47 10.90 -2 -4 4 296.77 10.60 -2 -4 4 283.97 11.40 1 4 -4 137.99 6.10 1 4 -4 141.69 5.60 -1 -4 4 140.19 5.40 -1 -4 4 135.79 6.00 0 4 -4 973.80 34.70 0 4 -4 1004.40 34.40 0 -4 4 900.61 34.70 0 -4 4 982.70 34.60 -1 4 -4 43.40 2.90 -1 4 -4 44.00 2.60 1 -4 4 42.10 2.70 1 -4 4 45.10 2.50 -2 4 -4 1081.69 39.40 2 -4 4 1099.49 39.20 2 -4 4 1115.99 39.10 -3 4 -4 480.95 18.00 -3 4 -4 484.25 18.00 3 -4 4 482.55 17.80 3 -4 4 474.15 17.60 -4 4 -4 11.00 1.90 -4 4 -4 12.40 1.90 4 -4 4 10.10 1.70 4 -4 4 11.50 1.40 -5 4 -4 275.27 11.30 -5 4 -4 284.27 11.60 5 -4 4 276.77 10.60 5 -4 4 294.87 11.30 -6 4 -4 428.96 16.40 -6 4 -4 437.76 16.90 6 -4 4 402.16 16.10 -7 4 -4 3.30 2.00 -7 4 -4 2.90 2.40 7 -4 4 5.50 1.90 -8 4 -4 218.28 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15 -5 20.00 7.50 -9 -15 5 18.80 6.50 8 15 -5 45.20 8.00 -8 -15 5 56.69 7.80 7 15 -5 13.90 6.90 -7 -15 5 13.30 4.30 6 15 -5 15.50 6.70 -6 -15 5 15.10 4.50 5 15 -5 47.10 8.20 -5 -15 5 43.80 5.80 4 15 -5 10.30 5.20 -4 -15 5 10.40 4.20 3 15 -5 39.50 6.80 -3 -15 5 36.00 5.50 2 15 -5 88.49 9.90 -2 -15 5 80.79 8.00 1 15 -5 10.60 4.80 -1 -15 5 14.50 4.30 0 15 -5 10.40 5.10 11 14 -5 1.70 5.80 -11 -14 5 7.60 5.40 10 14 -5 44.60 7.30 -10 -14 5 40.80 6.50 9 14 -5 33.70 6.70 -9 -14 5 40.20 6.10 8 14 -5 5.50 5.30 -8 -14 5 2.00 4.30 7 14 -5 55.49 7.60 -7 -14 5 72.49 7.20 6 14 -5 51.69 7.50 -6 -14 5 51.69 7.10 5 14 -5 7.30 5.20 -5 -14 5 1.50 3.70 4 14 -5 59.89 8.10 -4 -14 5 52.39 6.90 3 14 -5 55.69 8.10 -3 -14 5 55.29 6.90 2 14 -5 0.50 3.90 -2 -14 5 -2.10 3.20 1 14 -5 52.49 6.80 -1 -14 5 69.39 7.10 0 14 -5 30.60 5.50 0 -14 5 46.30 6.20 -1 14 -5 5.30 4.00 -2 14 -5 32.10 5.50 2 -14 5 34.10 5.20 -3 14 -5 36.90 6.90 3 -14 5 31.20 5.50 12 13 -5 9.30 5.40 -12 -13 5 2.00 4.90 11 13 -5 41.00 6.40 -11 -13 5 46.00 6.30 10 13 -5 28.30 5.80 -10 -13 5 23.10 5.10 9 13 -5 8.60 4.70 -9 -13 5 4.50 3.90 8 13 -5 51.99 6.60 -8 -13 5 46.70 5.80 7 13 -5 10.20 4.70 -7 -13 5 12.80 4.10 6 13 -5 22.20 5.20 -6 -13 5 18.10 4.30 5 13 -5 83.79 9.20 -5 -13 5 93.09 8.00 4 13 -5 29.40 5.30 -4 -13 5 33.90 5.10 3 13 -5 8.00 4.20 -3 -13 5 7.50 3.50 2 13 -5 62.39 7.50 -2 -13 5 76.49 7.20 1 13 -5 45.10 6.10 -1 -13 5 51.39 6.40 0 13 -5 10.80 3.90 0 -13 5 10.40 3.60 -1 13 -5 98.09 8.20 1 -13 5 95.19 7.00 -2 13 -5 32.90 5.00 2 -13 5 22.40 4.20 -3 13 -5 -2.80 3.00 3 -13 5 -0.50 3.30 -4 13 -5 27.90 5.10 4 -13 5 38.20 5.30 13 12 -5 26.10 5.90 -13 -12 5 26.90 6.00 12 12 -5 36.80 5.90 -12 -12 5 49.90 6.50 11 12 -5 10.40 4.40 -11 -12 5 7.70 4.10 10 12 -5 36.40 5.40 -10 -12 5 31.50 5.10 9 12 -5 60.39 7.80 -9 -12 5 61.89 6.90 8 12 -5 8.90 4.10 -8 -12 5 4.50 3.50 7 12 -5 59.29 7.30 -7 -12 5 64.79 6.80 6 12 -5 104.69 8.80 -6 -12 5 124.89 8.60 5 12 -5 16.10 4.40 -5 -12 5 14.10 3.90 4 12 -5 33.60 5.50 -4 -12 5 36.10 4.90 3 12 -5 117.79 8.80 -3 -12 5 114.19 7.90 2 12 -5 11.20 4.10 -2 -12 5 10.10 3.50 1 12 -5 71.09 7.20 -1 -12 5 68.29 6.60 -1 -12 5 63.29 5.80 0 12 -5 118.19 8.60 0 -12 5 119.09 7.70 0 -12 5 98.19 6.60 -1 12 -5 26.30 4.50 1 -12 5 14.20 3.30 1 -12 5 19.20 3.60 -2 12 -5 37.10 5.00 2 -12 5 34.60 4.30 -3 12 -5 63.69 6.70 3 -12 5 53.49 5.80 -4 12 -5 7.90 3.40 4 -12 5 6.20 3.40 -5 12 -5 26.70 4.50 5 -12 5 22.40 4.40 -6 12 -5 29.90 4.90 6 -12 5 29.80 5.10 14 11 -5 12.70 5.70 13 11 -5 25.30 5.50 -13 -11 5 20.00 5.40 12 11 -5 0.60 3.80 -12 -11 5 2.20 3.90 11 11 -5 26.30 4.80 -11 -11 5 26.20 4.70 10 11 -5 32.40 4.90 -10 -11 5 39.90 5.20 9 11 -5 12.70 3.90 -9 -11 5 8.80 3.60 8 11 -5 107.59 8.20 -8 -11 5 111.39 8.00 7 11 -5 94.09 7.70 -7 -11 5 103.29 7.50 6 11 -5 3.80 3.20 -6 -11 5 -3.30 2.50 5 11 -5 96.69 7.70 -5 -11 5 86.39 7.00 4 11 -5 87.49 7.80 -4 -11 5 83.89 6.90 3 11 -5 0.70 3.20 -3 -11 5 1.40 3.00 2 11 -5 152.58 9.10 -2 -11 5 135.59 8.60 1 11 -5 204.48 10.90 -1 -11 5 209.48 10.50 -1 -11 5 197.38 9.20 0 11 -5 -0.20 2.90 0 -11 5 1.60 2.60 0 -11 5 -2.30 2.00 -1 11 -5 46.50 5.90 1 -11 5 57.09 5.40 1 -11 5 45.30 4.60 -2 11 -5 97.49 7.20 2 -11 5 91.79 6.10 2 -11 5 98.19 6.70 -3 11 -5 4.70 3.10 3 -11 5 3.90 2.70 -4 11 -5 84.89 6.60 4 -11 5 62.39 5.90 -5 11 -5 27.60 4.20 5 -11 5 27.60 4.20 -6 11 -5 4.60 3.20 6 -11 5 -0.70 3.10 -7 11 -5 21.30 4.30 7 -11 5 13.00 4.20 15 10 -5 26.40 6.80 14 10 -5 7.50 5.30 13 10 -5 6.80 4.60 -13 -10 5 14.50 4.80 12 10 -5 50.89 7.10 -12 -10 5 55.09 7.20 11 10 -5 39.60 5.30 -11 -10 5 42.50 5.30 10 10 -5 8.10 3.50 -10 -10 5 14.30 3.70 9 10 -5 177.48 10.30 -9 -10 5 206.08 10.70 8 10 -5 62.89 6.10 -8 -10 5 57.09 6.10 7 10 -5 13.50 3.40 -7 -10 5 12.10 3.30 6 10 -5 117.09 7.80 -6 -10 5 112.39 7.40 5 10 -5 76.59 6.70 -5 -10 5 72.89 6.60 4 10 -5 34.70 4.90 -4 -10 5 40.30 4.80 3 10 -5 280.57 13.70 -3 -10 5 288.77 13.20 2 10 -5 78.89 6.90 -2 -10 5 78.89 5.00 -2 -10 5 75.39 6.40 1 10 -5 50.59 5.80 -1 -10 5 50.99 5.50 0 10 -5 164.68 9.20 0 -10 5 178.98 9.00 0 -10 5 170.68 8.10 -1 10 -5 38.10 5.10 1 -10 5 41.50 4.70 1 -10 5 37.20 3.90 -2 10 -5 36.40 4.90 2 -10 5 42.70 4.40 2 -10 5 39.20 4.10 -3 10 -5 193.58 9.80 3 -10 5 176.88 8.80 -4 10 -5 50.69 5.60 4 -10 5 54.09 5.00 -5 10 -5 9.60 3.30 5 -10 5 8.70 3.00 -6 10 -5 39.30 4.90 6 -10 5 40.10 5.00 -7 10 -5 43.00 5.80 7 -10 5 26.20 4.20 -8 10 -5 9.90 3.60 8 -10 5 11.90 4.10 15 9 -5 0.10 5.60 -15 -9 5 2.90 3.30 14 9 -5 22.20 5.50 -14 -9 5 25.40 4.00 13 9 -5 56.29 7.50 -13 -9 5 58.49 5.70 12 9 -5 4.30 3.70 -12 -9 5 4.20 2.70 -12 -9 5 4.00 3.60 11 9 -5 64.19 6.80 -11 -9 5 72.39 7.10 -11 -9 5 59.49 5.30 10 9 -5 156.88 9.50 -10 -9 5 164.08 9.50 -10 -9 5 168.78 8.30 9 9 -5 20.10 3.70 -9 -9 5 16.70 3.50 -9 -9 5 15.00 2.80 8 9 -5 71.99 6.20 -8 -9 5 74.89 6.50 -8 -9 5 74.79 6.40 7 9 -5 144.29 8.60 -7 -9 5 140.49 8.50 6 9 -5 -1.50 2.80 -6 -9 5 -4.40 2.60 5 9 -5 111.39 7.70 -5 -9 5 97.89 6.90 4 9 -5 423.56 17.50 -4 -9 5 393.26 17.10 3 9 -5 84.19 6.80 -3 -9 5 67.19 6.20 -3 -9 5 79.59 4.50 2 9 -5 120.59 7.70 -2 -9 5 112.69 5.80 -2 -9 5 117.79 7.30 1 9 -5 150.98 8.60 -1 -9 5 157.68 8.30 0 9 -5 -0.20 2.50 0 -9 5 1.40 1.90 0 -9 5 2.00 2.50 -1 9 -5 106.79 7.00 1 -9 5 111.79 6.60 1 -9 5 99.79 5.70 -2 9 -5 243.18 11.60 2 -9 5 268.37 11.20 2 -9 5 253.37 10.80 -3 9 -5 0.80 2.40 3 -9 5 1.40 2.00 3 -9 5 3.00 2.00 -4 9 -5 77.99 6.00 4 -9 5 75.89 5.30 -5 9 -5 97.49 6.90 5 -9 5 88.89 5.90 -6 9 -5 2.40 2.80 6 -9 5 1.80 2.50 -7 9 -5 24.70 4.10 7 -9 5 18.20 3.40 -8 9 -5 87.89 6.90 8 -9 5 70.59 6.50 -9 9 -5 1.80 3.00 9 -9 5 0.70 3.40 15 8 -5 35.20 6.70 -15 -8 5 37.10 4.90 14 8 -5 35.00 6.00 -14 -8 5 37.70 4.70 13 8 -5 5.30 4.20 -13 -8 5 4.40 2.90 12 8 -5 126.19 9.10 -12 -8 5 118.39 8.80 -12 -8 5 148.59 8.00 11 8 -5 76.09 6.90 -11 -8 5 89.19 6.00 -11 -8 5 69.99 6.70 10 8 -5 -0.90 2.80 -10 -8 5 -3.70 2.30 -10 -8 5 0.30 2.20 9 8 -5 131.39 8.20 -9 -8 5 138.39 8.30 -9 -8 5 140.99 7.20 8 8 -5 56.29 5.90 -8 -8 5 54.59 4.50 -8 -8 5 52.89 5.70 7 8 -5 1.60 2.80 -7 -8 5 2.40 2.00 -7 -8 5 -0.60 2.60 6 8 -5 127.69 7.70 -6 -8 5 132.49 6.30 -6 -8 5 119.49 7.50 5 8 -5 214.38 10.40 -5 -8 5 195.88 10.10 -5 -8 5 216.28 8.90 4 8 -5 56.89 5.70 4 8 -5 65.79 4.10 -4 -8 5 55.29 5.50 -4 -8 5 66.69 3.60 3 8 -5 265.07 10.30 3 8 -5 259.87 11.90 -3 -8 5 258.47 10.10 -3 -8 5 244.58 11.50 2 8 -5 184.58 9.50 2 8 -5 197.28 8.10 -2 -8 5 194.48 8.00 -2 -8 5 189.98 9.20 1 8 -5 38.00 4.80 1 8 -5 38.50 3.50 -1 -8 5 34.30 4.40 -1 -8 5 40.80 4.00 0 8 -5 344.07 14.70 0 -8 5 358.96 14.50 0 -8 5 356.36 13.80 -1 8 -5 245.88 11.20 1 -8 5 247.18 10.30 1 -8 5 249.48 10.80 -2 8 -5 -2.40 2.20 2 -8 5 1.50 1.90 2 -8 5 2.20 2.00 -3 8 -5 132.59 7.60 3 -8 5 142.19 6.90 3 -8 5 140.69 6.90 -4 8 -5 124.09 7.00 4 -8 5 118.09 6.50 -5 8 -5 -2.20 2.10 5 -8 5 -2.90 1.90 -6 8 -5 107.99 6.70 6 -8 5 97.19 6.10 -7 8 -5 38.90 5.10 7 -8 5 33.40 4.30 -8 8 -5 6.00 2.80 8 -8 5 2.50 2.60 -9 8 -5 52.19 5.70 9 -8 5 45.90 5.60 -10 8 -5 17.10 3.80 10 -8 5 15.00 3.90 16 7 -5 26.80 7.20 -16 -7 5 30.40 4.90 15 7 -5 13.40 5.80 -15 -7 5 15.10 3.80 14 7 -5 20.60 5.40 -14 -7 5 28.60 4.30 13 7 -5 80.29 8.00 -13 -7 5 94.59 6.60 12 7 -5 23.40 4.50 -12 -7 5 22.10 3.70 11 7 -5 40.00 5.70 -11 -7 5 46.60 4.70 -11 -7 5 34.00 4.60 10 7 -5 80.79 6.70 -10 -7 5 80.89 5.70 -10 -7 5 84.09 6.50 9 7 -5 48.90 5.70 -9 -7 5 52.29 5.50 -9 -7 5 54.09 4.60 8 7 -5 56.99 5.90 -8 -7 5 53.49 4.50 -8 -7 5 56.89 5.60 7 7 -5 269.17 12.40 -7 -7 5 289.67 11.60 -7 -7 5 275.27 12.60 6 7 -5 198.28 10.00 -6 -7 5 220.68 10.30 -6 -7 5 222.58 9.20 5 7 -5 29.60 3.80 -5 -7 5 20.40 2.70 -5 -7 5 23.60 3.30 4 7 -5 361.86 15.50 -4 -7 5 367.66 14.30 -4 -7 5 399.36 14.00 -4 -7 5 377.66 15.50 3 7 -5 177.58 7.40 3 7 -5 171.18 8.70 -3 -7 5 178.08 7.10 -3 -7 5 173.18 8.50 2 7 -5 136.79 6.20 2 7 -5 144.99 7.50 -2 -7 5 139.29 6.00 -2 -7 5 140.79 7.10 1 7 -5 849.32 32.00 1 7 -5 872.21 31.00 -1 -7 5 843.42 31.70 -1 -7 5 865.41 30.90 0 7 -5 117.19 6.50 0 7 -5 106.39 5.50 0 -7 5 118.59 6.20 -1 7 -5 35.70 3.40 -1 7 -5 35.50 4.10 1 -7 5 45.00 3.40 1 -7 5 40.40 3.80 -2 7 -5 238.58 10.30 -2 7 -5 249.78 10.90 2 -7 5 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26.20 3.90 9 -7 6 18.80 3.40 -10 7 -6 22.50 3.90 10 -7 6 18.80 3.80 11 -7 6 2.40 3.60 15 6 -6 18.50 6.30 -15 -6 6 27.00 4.60 14 6 -6 -5.50 4.50 -14 -6 6 5.00 3.20 13 6 -6 43.70 6.00 -13 -6 6 60.59 5.80 12 6 -6 32.40 5.10 -12 -6 6 48.00 5.50 11 6 -6 30.10 4.70 -11 -6 6 31.20 4.90 -11 -6 6 32.00 4.00 10 6 -6 96.99 7.20 -10 -6 6 90.49 6.10 -10 -6 6 83.49 6.70 9 6 -6 128.79 8.10 -9 -6 6 131.39 7.30 -9 -6 6 120.29 7.80 8 6 -6 3.50 3.00 -8 -6 6 -0.70 2.20 -8 -6 6 -2.90 2.30 7 6 -6 125.19 7.50 -7 -6 6 136.69 7.40 -7 -6 6 119.69 6.60 6 6 -6 277.57 12.20 -6 -6 6 283.97 11.30 -6 -6 6 254.57 12.00 5 6 -6 0.30 2.60 -5 -6 6 6.20 1.80 -5 -6 6 4.20 2.50 4 6 -6 265.17 12.10 -4 -6 6 273.17 11.10 -4 -6 6 282.97 12.00 -4 -6 6 287.57 10.30 3 6 -6 235.58 9.40 3 6 -6 225.48 10.30 -3 -6 6 229.78 10.20 -3 -6 6 235.98 8.80 2 6 -6 -0.70 1.90 2 6 -6 1.90 1.50 -2 -6 6 -0.80 1.80 -2 -6 6 0.30 1.10 1 6 -6 345.17 14.30 1 6 -6 371.76 13.60 -1 -6 6 344.27 14.20 -1 -6 6 357.86 13.30 0 6 -6 267.97 11.30 0 6 -6 280.17 10.70 0 -6 6 257.17 11.00 0 -6 6 264.87 10.40 -1 6 -6 4.00 2.10 -1 6 -6 4.60 1.80 1 -6 6 4.80 1.60 1 -6 6 4.40 1.80 -2 6 -6 135.49 6.50 -2 6 -6 129.79 6.70 2 -6 6 136.39 6.40 2 -6 6 135.99 6.30 -3 6 -6 138.79 7.20 3 -6 6 145.69 6.80 3 -6 6 149.39 6.80 -4 6 -6 2.60 2.10 4 -6 6 0.00 1.70 4 -6 6 -1.10 1.50 -5 6 -6 49.60 4.60 -5 6 -6 50.99 4.60 5 -6 6 45.90 4.10 -6 6 -6 139.09 7.80 -6 6 -6 158.28 7.80 6 -6 6 154.98 7.30 -7 6 -6 1.70 2.30 -7 6 -6 -2.40 2.20 7 -6 6 -0.20 2.00 -8 6 -6 91.69 7.10 -8 6 -6 104.59 6.50 8 -6 6 101.19 5.90 -9 6 -6 36.90 4.70 -9 6 -6 32.20 5.10 9 -6 6 34.60 4.40 -10 6 -6 2.60 4.40 -10 6 -6 0.40 2.40 10 -6 6 2.30 2.70 -11 6 -6 23.30 6.40 11 -6 6 29.00 4.20 -12 6 -6 14.60 8.30 12 -6 6 25.20 7.10 16 5 -6 -3.00 6.20 -16 -5 6 4.30 4.50 15 5 -6 6.30 5.40 14 5 -6 35.70 5.90 -14 -5 6 42.80 6.10 13 5 -6 21.20 4.70 -13 -5 6 25.50 4.10 12 5 -6 31.10 4.70 -12 -5 6 30.70 4.20 11 5 -6 123.59 8.00 -11 -5 6 125.39 7.60 10 5 -6 33.90 4.40 -10 -5 6 29.80 3.80 9 5 -6 2.80 3.20 -9 -5 6 3.10 2.60 -9 -5 6 4.00 2.60 8 5 -6 279.07 13.00 -8 -5 6 297.07 12.40 -8 -5 6 295.17 13.00 7 5 -6 98.09 6.90 -7 -5 6 102.69 5.90 -7 -5 6 110.09 6.70 6 5 -6 172.68 8.60 -6 -5 6 163.68 7.70 -6 -5 6 170.08 8.40 5 5 -6 552.74 21.60 -5 -5 6 548.75 20.90 -5 -5 6 574.54 21.60 4 5 -6 318.37 13.80 -4 -5 6 346.07 13.70 -4 -5 6 341.57 12.10 -4 -5 6 342.67 13.10 3 5 -6 56.89 4.50 -3 -5 6 49.70 3.90 -3 -5 6 53.69 3.30 -3 -5 6 52.99 2.50 2 5 -6 593.54 22.90 -2 -5 6 608.74 22.90 -2 -5 6 625.64 21.80 1 5 -6 287.07 11.80 -1 -5 6 282.77 11.60 -1 -5 6 294.67 10.80 0 5 -6 117.99 5.80 0 5 -6 100.59 5.50 0 -5 6 118.79 5.70 0 -5 6 119.69 5.00 -1 5 -6 330.87 12.80 1 -5 6 313.87 12.60 -2 5 -6 96.29 5.20 2 -5 6 101.49 4.80 2 -5 6 97.39 5.00 -3 5 -6 1.30 1.80 -3 5 -6 2.20 1.80 3 -5 6 -1.20 1.40 3 -5 6 2.00 1.60 -4 5 -6 378.46 15.10 -4 5 -6 382.86 15.20 4 -5 6 391.06 14.70 4 -5 6 386.46 14.90 -5 5 -6 40.20 3.90 -5 5 -6 43.20 4.10 5 -5 6 36.10 3.10 5 -5 6 38.10 3.60 -6 5 -6 22.10 3.00 -6 5 -6 16.00 3.00 6 -5 6 21.80 2.80 -7 5 -6 130.19 6.70 -7 5 -6 116.89 7.10 7 -5 6 118.59 6.30 -8 5 -6 69.49 5.00 -8 5 -6 63.69 5.70 8 -5 6 60.69 4.50 -9 5 -6 32.70 4.20 -9 5 -6 28.10 4.50 9 -5 6 22.70 3.10 -10 5 -6 57.39 7.30 -10 5 -6 61.09 5.20 10 -5 6 50.59 5.00 -11 5 -6 16.40 5.30 11 -5 6 5.40 2.90 -12 5 -6 3.60 5.70 12 -5 6 3.10 2.90 16 4 -6 5.40 5.90 15 4 -6 6.30 5.00 -15 -4 6 15.30 4.10 14 4 -6 1.20 4.00 -14 -4 6 -0.60 2.90 13 4 -6 56.69 6.70 -13 -4 6 75.29 6.70 12 4 -6 58.49 6.20 -12 -4 6 74.99 6.20 11 4 -6 6.70 3.10 -11 -4 6 0.80 2.70 10 4 -6 80.49 6.40 -10 -4 6 82.89 6.20 -10 -4 6 85.09 6.30 9 4 -6 412.76 17.30 -9 -4 6 424.86 17.10 8 4 -6 10.40 3.10 -8 -4 6 11.60 2.90 -8 -4 6 14.10 2.80 7 4 -6 117.79 7.00 -7 -4 6 103.79 6.10 -7 -4 6 125.09 6.70 6 4 -6 473.55 18.80 -6 -4 6 468.65 18.20 -6 -4 6 480.15 18.60 5 4 -6 22.10 3.10 -5 -4 6 14.90 2.40 -5 -4 6 20.40 2.40 4 4 -6 807.42 30.60 -4 -4 6 841.52 30.10 -4 -4 6 828.12 30.40 3 4 -6 1206.28 45.50 -3 -4 6 1297.77 44.20 -3 -4 6 1248.48 45.40 -3 -4 6 1285.07 45.00 2 4 -6 351.76 13.20 2 4 -6 344.37 13.80 -2 -4 6 344.17 13.60 -2 -4 6 358.66 12.60 1 4 -6 379.36 14.70 1 4 -6 379.26 14.30 -1 -4 6 398.16 13.90 -1 -4 6 371.16 14.70 0 4 -6 208.38 8.20 0 4 -6 199.68 8.40 0 -4 6 199.08 7.80 0 -4 6 194.68 8.30 -1 4 -6 63.29 3.70 -1 4 -6 60.19 3.60 1 -4 6 57.99 3.50 -2 4 -6 332.57 13.00 -2 4 -6 339.67 13.00 2 -4 6 329.27 12.90 2 -4 6 341.87 12.70 -3 4 -6 575.54 21.60 -3 4 -6 583.74 21.60 3 -4 6 574.64 21.40 3 -4 6 598.84 21.50 -4 4 -6 173.18 7.70 -4 4 -6 169.08 7.50 4 -4 6 161.28 7.00 4 -4 6 173.68 7.40 -5 4 -6 80.69 5.00 -5 4 -6 85.09 4.80 5 -4 6 80.69 4.10 5 -4 6 74.99 4.60 -6 4 -6 150.38 7.20 -6 4 -6 148.09 7.50 6 -4 6 153.88 7.00 -7 4 -6 15.50 3.10 -7 4 -6 17.00 2.70 7 -4 6 17.00 2.60 -8 4 -6 74.19 4.90 -8 4 -6 64.59 5.60 8 -4 6 67.09 4.60 -9 4 -6 153.98 8.80 -9 4 -6 150.78 7.50 9 -4 6 130.89 7.10 -10 4 -6 14.00 2.80 -10 4 -6 9.90 3.80 10 -4 6 15.10 2.70 -11 4 -6 31.40 5.50 11 -4 6 34.00 3.80 -12 4 -6 48.10 7.00 12 -4 6 47.20 5.00 -13 4 -6 -2.40 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4.10 -2 11 -7 80.59 7.10 2 -11 7 73.99 5.80 -3 11 -7 -2.30 2.80 3 -11 7 -2.00 2.60 -4 11 -7 29.60 4.40 4 -11 7 24.80 4.00 -5 11 -7 44.00 6.10 5 -11 7 41.00 4.90 -6 11 -7 -1.30 3.10 6 -11 7 0.90 3.80 14 10 -7 3.30 6.10 13 10 -7 -1.70 5.00 -13 -10 7 5.00 5.70 12 10 -7 26.70 5.30 -12 -10 7 21.30 5.40 11 10 -7 19.30 4.60 -11 -10 7 16.20 4.80 10 10 -7 8.40 3.80 -10 -10 7 14.70 4.30 9 10 -7 112.99 8.20 -9 -10 7 100.99 8.20 8 10 -7 85.39 7.30 -8 -10 7 79.99 7.40 7 10 -7 0.20 3.30 -7 -10 7 3.70 3.20 6 10 -7 94.39 7.90 -6 -10 7 85.19 7.00 5 10 -7 62.39 7.00 -5 -10 7 59.49 6.50 4 10 -7 11.30 3.80 -4 -10 7 10.40 3.40 3 10 -7 145.09 9.30 -3 -10 7 151.88 8.80 2 10 -7 141.99 9.00 -2 -10 7 132.19 8.40 1 10 -7 3.70 3.00 -1 -10 7 1.80 2.80 0 10 -7 108.59 7.70 0 -10 7 119.39 7.40 -1 10 -7 59.89 6.00 1 -10 7 49.60 5.10 1 -10 7 48.80 4.50 -2 10 -7 3.40 2.80 2 -10 7 8.00 2.70 2 -10 7 3.90 2.40 -3 10 -7 94.29 7.00 3 -10 7 100.89 6.30 -4 10 -7 75.49 6.50 4 -10 7 63.59 5.50 -5 10 -7 3.50 2.90 5 -10 7 1.90 2.70 -6 10 -7 31.80 4.40 6 -10 7 22.00 4.10 -7 10 -7 17.20 3.90 7 -10 7 14.20 4.10 -8 10 -7 -1.50 3.00 8 -10 7 1.30 4.00 14 9 -7 7.30 5.60 -14 -9 7 6.80 3.70 13 9 -7 29.50 5.80 -13 -9 7 31.00 4.70 12 9 -7 8.50 4.40 -12 -9 7 3.70 4.30 -12 -9 7 1.10 3.10 11 9 -7 45.50 5.70 -11 -9 7 50.29 6.30 -11 -9 7 53.19 5.60 10 9 -7 117.49 8.60 -10 -9 7 121.69 9.10 -10 -9 7 128.99 9.10 9 9 -7 56.49 6.20 -9 -9 7 52.39 6.60 8 9 -7 19.90 3.90 -8 -9 7 28.50 4.30 7 9 -7 214.48 10.90 -7 -9 7 200.38 10.80 6 9 -7 21.50 4.10 -6 -9 7 17.70 3.50 5 9 -7 51.09 6.30 -5 -9 7 56.39 5.70 4 9 -7 236.48 11.90 -4 -9 7 247.78 11.90 3 9 -7 118.99 8.20 -3 -9 7 112.59 7.80 2 9 -7 14.30 3.80 -2 -9 7 14.90 3.40 1 9 -7 209.38 10.80 -1 -9 7 223.08 10.50 -1 -9 7 213.68 9.70 0 9 -7 79.19 6.30 0 -9 7 76.69 5.90 -1 9 -7 70.79 5.80 1 -9 7 69.49 5.30 1 -9 7 62.89 4.50 -2 9 -7 149.59 8.40 2 -9 7 162.68 8.00 2 -9 7 150.88 7.60 -3 9 -7 39.90 4.90 3 -9 7 38.20 4.10 3 -9 7 39.90 4.20 -4 9 -7 30.60 4.20 4 -9 7 23.70 3.40 -5 9 -7 141.99 8.30 5 -9 7 140.19 7.60 -6 9 -7 12.90 3.30 6 -9 7 4.80 2.80 -7 9 -7 3.60 3.00 7 -9 7 3.50 3.00 -8 9 -7 43.30 5.90 8 -9 7 50.99 6.10 -9 9 -7 4.70 3.30 9 -9 7 -2.30 3.70 15 8 -7 12.60 7.20 -15 -8 7 19.30 4.20 14 8 -7 19.00 6.00 -14 -8 7 28.10 4.40 13 8 -7 -0.70 4.30 -13 -8 7 -0.50 3.00 12 8 -7 80.59 8.10 -12 -8 7 76.99 8.40 -12 -8 7 90.39 6.70 11 8 -7 99.99 7.90 -11 -8 7 96.69 6.70 -11 -8 7 79.09 8.00 10 8 -7 4.20 3.40 -10 -8 7 10.40 3.70 -10 -8 7 13.90 3.10 9 8 -7 115.89 7.70 -9 -8 7 106.99 8.00 -9 -8 7 119.89 6.70 8 8 -7 150.58 8.70 -8 -8 7 145.29 7.70 -8 -8 7 160.28 9.20 7 8 -7 0.40 3.00 -7 -8 7 1.80 2.70 -7 -8 7 1.00 2.10 6 8 -7 258.07 12.40 -6 -8 7 255.77 12.30 -6 -8 7 263.27 11.10 5 8 -7 147.89 8.80 -5 -8 7 145.19 7.00 -5 -8 7 142.99 8.40 4 8 -7 4.20 3.30 4 8 -7 7.40 2.30 -4 -8 7 8.20 3.20 3 8 -7 88.49 5.10 3 8 -7 82.19 6.80 -3 -8 7 81.49 6.50 2 8 -7 273.57 11.00 2 8 -7 250.37 12.20 -2 -8 7 261.57 12.00 1 8 -7 27.20 3.50 1 8 -7 17.80 3.60 -1 -8 7 25.70 2.70 -1 -8 7 25.30 3.60 0 8 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4.00 2.70 -5 -7 7 8.70 2.10 4 7 -7 195.48 8.30 4 7 -7 172.28 9.40 -4 -7 7 182.18 9.10 3 7 -7 115.09 7.30 3 7 -7 123.49 6.00 -3 -7 7 122.39 7.20 2 7 -7 14.60 3.20 2 7 -7 23.30 2.70 -2 -7 7 23.20 2.20 -2 -7 7 14.70 3.00 1 7 -7 500.95 20.10 1 7 -7 518.35 19.30 -1 -7 7 519.95 20.00 -1 -7 7 495.65 18.90 0 7 -7 440.26 17.70 0 7 -7 451.35 17.10 0 -7 7 450.75 16.70 0 -7 7 424.86 17.50 -1 7 -7 3.70 2.20 -1 7 -7 3.70 2.40 1 -7 7 2.70 2.20 -2 7 -7 269.27 11.00 -2 7 -7 255.27 11.40 2 -7 7 265.27 11.10 2 -7 7 249.28 10.70 -3 7 -7 112.99 6.60 -3 7 -7 105.59 6.30 3 -7 7 126.89 6.30 3 -7 7 109.19 6.00 -4 7 -7 -1.80 2.20 4 -7 7 1.50 1.80 4 -7 7 0.50 1.80 -5 7 -7 150.28 7.70 5 -7 7 142.69 7.30 -6 7 -7 129.69 7.10 -6 7 -7 96.29 7.50 6 -7 7 118.29 6.50 -7 7 -7 1.50 3.10 -7 7 -7 3.30 2.50 7 -7 7 6.30 2.40 -8 7 -7 35.50 4.20 8 -7 7 34.90 4.30 -9 7 -7 44.60 5.20 9 -7 7 38.70 4.90 10 -7 7 1.60 3.30 15 6 -7 13.20 6.40 -15 -6 7 16.60 4.30 14 6 -7 46.90 6.90 -14 -6 7 44.60 6.30 13 6 -7 -2.00 4.20 -13 -6 7 -1.50 3.00 12 6 -7 7.70 4.10 -12 -6 7 15.20 3.60 11 6 -7 98.09 7.70 -11 -6 7 77.39 7.20 -11 -6 7 100.79 6.60 10 6 -7 -1.00 3.00 -10 -6 7 2.80 2.70 -10 -6 7 0.50 2.60 9 6 -7 93.19 7.00 -9 -6 7 101.09 6.30 -9 -6 7 86.99 6.90 8 6 -7 124.39 7.90 -8 -6 7 116.09 6.90 -8 -6 7 107.89 7.50 7 6 -7 22.00 3.90 -7 -6 7 17.80 2.90 -7 -6 7 14.40 3.20 6 6 -7 101.29 6.80 -6 -6 7 97.99 5.70 -6 -6 7 96.79 6.50 5 6 -7 194.18 9.70 -5 -6 7 194.18 9.50 -5 -6 7 199.08 8.70 4 6 -7 50.39 5.40 -4 -6 7 40.70 4.20 -4 -6 7 46.00 3.60 3 6 -7 221.48 10.60 -3 -6 7 240.18 10.60 -3 -6 7 241.88 9.80 2 6 -7 481.25 18.80 2 6 -7 480.65 19.10 -2 -6 7 494.85 17.80 -2 -6 7 487.85 19.00 1 6 -7 207.18 8.80 1 6 -7 204.98 9.50 -1 -6 7 208.78 8.30 -1 -6 7 204.28 9.30 0 6 -7 116.99 6.40 0 6 -7 114.89 5.70 0 -6 7 112.29 5.30 0 -6 7 114.19 6.10 -1 6 -7 528.45 20.30 -1 6 -7 552.74 20.20 1 -6 7 501.35 20.10 -2 6 -7 71.19 5.00 2 -6 7 68.19 4.60 2 -6 7 74.59 4.40 -3 6 -7 71.49 5.10 3 -6 7 70.69 4.50 3 -6 7 78.29 4.70 -4 6 -7 152.68 7.90 -4 6 -7 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44.20 5.30 3 -9 9 38.70 5.10 3 -9 9 35.60 4.50 -4 9 -9 39.30 5.30 4 -9 9 32.30 3.90 -5 9 -9 69.19 6.30 5 -9 9 70.49 6.00 -6 9 -9 17.70 3.60 6 -9 9 11.70 3.50 -7 9 -9 7.60 3.50 7 -9 9 0.50 3.30 8 -9 9 49.80 5.70 14 8 -9 29.90 9.10 -14 -8 9 26.00 4.70 13 8 -9 -1.50 5.10 -13 -8 9 -0.50 3.00 12 8 -9 32.40 5.90 -12 -8 9 42.30 5.40 -12 -8 9 31.90 6.40 11 8 -9 73.49 8.10 -11 -8 9 85.69 9.20 -11 -8 9 79.59 6.60 10 8 -9 20.40 4.60 -10 -8 9 21.80 4.90 -10 -8 9 25.30 3.90 9 8 -9 95.39 7.80 -9 -8 9 92.49 8.20 -9 -8 9 81.69 6.20 8 8 -9 193.18 10.30 -8 -8 9 171.08 10.60 -8 -8 9 183.38 9.20 7 8 -9 24.90 4.20 -7 -8 9 27.50 3.50 -7 -8 9 29.20 4.50 6 8 -9 161.18 9.20 -6 -8 9 152.08 7.80 -6 -8 9 146.29 9.10 5 8 -9 239.08 11.90 -5 -8 9 241.08 11.80 4 8 -9 -0.10 3.20 4 8 -9 -1.50 2.10 -4 -8 9 3.30 2.90 3 8 -9 216.68 11.10 3 8 -9 216.28 9.80 -3 -8 9 207.28 10.80 2 8 -9 175.38 9.70 2 8 -9 176.98 8.70 -2 -8 9 177.18 9.40 1 8 -9 -0.30 2.70 -1 -8 9 -0.70 2.40 0 8 -9 139.49 8.10 0 -8 9 145.19 8.00 -1 8 -9 245.88 11.40 1 -8 9 228.08 10.70 1 -8 9 247.28 11.20 -2 8 -9 12.20 3.10 2 -8 9 13.40 2.60 2 -8 9 10.20 2.60 -3 8 -9 135.09 7.80 3 -8 9 136.39 7.00 3 -8 9 131.89 7.20 -4 8 -9 134.59 7.70 4 -8 9 132.79 7.10 -5 8 -9 7.40 2.80 5 -8 9 4.60 2.60 -6 8 -9 38.30 5.00 6 -8 9 34.00 4.00 -7 8 -9 47.30 5.30 7 -8 9 41.00 5.20 8 -8 9 6.70 3.50 9 -8 9 31.50 4.80 14 7 -9 0.20 6.00 -14 -7 9 2.40 3.50 13 7 -9 52.89 6.90 -13 -7 9 48.50 6.30 12 7 -9 38.00 5.90 -12 -7 9 48.70 6.20 11 7 -9 -4.20 3.70 -11 -7 9 2.90 3.70 -11 -7 9 -0.80 2.70 10 7 -9 81.29 7.40 -10 -7 9 66.29 6.10 -10 -7 9 68.59 7.80 9 7 -9 82.49 7.20 -9 -7 9 77.49 7.20 -9 -7 9 69.69 5.80 8 7 -9 32.10 4.60 -8 -7 9 34.80 4.30 -8 -7 9 33.60 4.70 7 7 -9 277.07 12.90 -7 -7 9 274.67 11.90 -7 -7 9 257.67 13.00 6 7 -9 126.29 8.20 -6 -7 9 125.19 8.10 -6 -7 9 131.19 7.00 5 7 -9 102.09 7.70 -5 -7 9 95.69 7.10 -5 -7 9 104.99 6.10 4 7 -9 204.88 10.40 -4 -7 9 190.38 9.90 3 7 -9 75.69 6.60 -3 -7 9 81.79 6.30 2 7 -9 4.80 3.20 -2 -7 9 2.40 2.70 1 7 -9 283.47 13.10 1 7 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56.69 4.90 5 6 -9 103.79 7.30 -5 -6 9 101.59 6.80 -5 -6 9 108.99 6.20 4 6 -9 18.80 3.80 4 6 -9 17.30 2.70 -4 -6 9 13.60 2.90 3 6 -9 57.09 5.60 3 6 -9 56.49 4.50 -3 -6 9 58.79 5.10 2 6 -9 266.37 10.90 2 6 -9 246.48 11.50 -2 -6 9 252.97 11.40 1 6 -9 70.79 5.80 1 6 -9 81.39 5.10 -1 -6 9 74.99 5.40 0 6 -9 101.19 6.10 0 6 -9 96.19 6.30 0 -6 9 93.49 6.00 0 -6 9 98.19 5.10 -1 6 -9 355.36 14.30 -1 6 -9 349.27 14.00 1 -6 9 317.97 14.00 1 -6 9 348.57 13.50 -2 6 -9 106.79 6.30 -2 6 -9 98.69 6.20 2 -6 9 108.69 6.10 -3 6 -9 77.59 5.30 -3 6 -9 71.49 5.10 3 -6 9 75.19 4.80 3 -6 9 79.19 5.10 -4 6 -9 257.97 11.10 -4 6 -9 246.18 11.10 4 -6 9 261.57 10.80 4 -6 9 243.78 10.60 -5 6 -9 60.19 4.90 -5 6 -9 66.69 4.90 5 -6 9 61.29 4.50 -6 6 -9 35.90 4.30 -6 6 -9 34.80 4.40 6 -6 9 32.20 3.90 -7 6 -9 59.99 5.60 -7 6 -9 64.39 5.20 7 -6 9 57.99 4.70 -8 6 -9 7.40 3.30 8 -6 9 9.70 2.80 -9 6 -9 4.20 3.80 9 -6 9 9.70 3.00 -10 6 -9 63.99 8.80 10 -6 9 53.79 5.80 -11 6 -9 12.60 9.40 11 -6 9 11.80 5.10 -15 -5 9 31.30 5.40 14 5 -9 1.50 5.50 -14 -5 9 12.40 4.00 13 5 -9 24.10 5.70 -13 -5 9 35.20 4.90 12 5 -9 54.39 7.50 -12 -5 9 76.29 6.50 11 5 -9 3.10 3.90 -11 -5 9 -0.50 2.90 10 5 -9 30.60 5.10 -10 -5 9 46.00 5.50 -10 -5 9 55.19 6.00 9 5 -9 191.58 10.60 -9 -5 9 194.58 9.70 -9 -5 9 185.98 10.20 8 5 -9 4.40 3.60 -8 -5 9 11.10 3.00 -8 -5 9 6.40 2.90 7 5 -9 173.68 9.60 -7 -5 9 164.88 8.60 -7 -5 9 182.38 9.40 6 5 -9 218.08 10.70 -6 -5 9 209.08 10.40 -6 -5 9 214.58 9.80 5 5 -9 30.10 4.10 -5 -5 9 31.50 4.40 -5 -5 9 33.40 3.90 4 5 -9 143.19 8.10 -4 -5 9 149.49 7.70 -4 -5 9 151.68 7.30 3 5 -9 373.36 14.00 3 5 -9 344.37 14.60 -3 -5 9 326.97 14.30 2 5 -9 10.80 2.90 2 5 -9 16.50 2.50 -2 -5 9 12.50 2.70 1 5 -9 238.08 10.50 1 5 -9 246.48 10.10 -1 -5 9 229.48 10.40 -1 -5 9 228.48 9.20 0 5 -9 314.17 12.40 0 5 -9 307.17 12.60 0 -5 9 283.37 12.50 0 -5 9 304.87 11.70 -1 5 -9 41.40 4.10 -1 5 -9 47.10 4.20 1 -5 9 39.60 3.80 1 -5 9 43.50 3.40 -2 5 -9 177.88 8.10 -2 5 -9 171.88 8.10 2 -5 9 166.88 8.00 -3 5 -9 335.67 13.30 -3 5 -9 315.57 13.30 3 -5 9 318.47 13.10 3 -5 9 334.77 13.00 -4 5 -9 6.60 2.20 -4 5 -9 4.00 2.30 4 -5 9 5.30 2.10 4 -5 9 4.20 2.00 -5 5 -9 208.08 9.60 -5 5 -9 225.68 9.50 5 -5 9 206.28 9.00 5 -5 9 201.58 9.20 -6 5 -9 159.38 7.60 -6 5 -9 157.68 7.90 6 -5 9 142.19 7.40 -7 5 -9 -0.10 2.00 -7 5 -9 1.50 2.50 7 -5 9 0.20 2.10 -8 5 -9 47.10 5.30 8 -5 9 45.70 4.40 -9 5 -9 39.20 5.00 9 -5 9 43.30 4.70 -10 5 -9 0.80 3.80 10 -5 9 2.60 2.90 -11 5 -9 37.10 6.40 11 -5 9 25.00 4.20 -15 -4 9 2.70 4.40 14 4 -9 14.70 5.80 -14 -4 9 29.30 5.00 13 4 -9 38.10 6.00 -13 -4 9 49.90 6.50 12 4 -9 2.70 3.90 -12 -4 9 6.70 3.40 11 4 -9 82.99 7.60 -11 -4 9 94.69 7.30 10 4 -9 177.08 9.80 -10 -4 9 166.18 13.00 -10 -4 9 158.08 9.30 9 4 -9 4.20 3.40 -9 -4 9 1.50 2.80 -9 -4 9 3.90 2.50 8 4 -9 225.58 11.20 -8 -4 9 230.18 10.50 -8 -4 9 199.68 10.60 7 4 -9 114.09 7.60 -7 -4 9 97.59 6.30 -7 -4 9 97.19 6.60 6 4 -9 4.90 3.20 -6 -4 9 4.10 2.40 -6 -4 9 7.20 2.40 5 4 -9 537.25 20.90 -5 -4 9 503.15 20.60 -5 -4 9 532.75 20.30 4 4 -9 428.26 17.40 -4 -4 9 420.46 17.20 -4 -4 9 445.36 16.80 3 4 -9 77.69 5.70 3 4 -9 87.29 4.80 -3 -4 9 92.29 5.40 -3 -4 9 83.59 5.00 2 4 -9 280.67 11.90 2 4 -9 279.97 11.40 -2 -4 9 282.37 11.80 1 4 -9 349.27 13.30 1 4 -9 336.37 13.50 -1 -4 9 303.57 12.40 -1 -4 9 347.57 13.60 0 4 -9 4.60 1.90 0 4 -9 6.00 2.00 0 -4 9 3.80 1.90 0 -4 9 4.20 1.40 -1 4 -9 372.96 14.30 -1 4 -9 360.16 14.20 1 -4 9 343.17 14.20 1 -4 9 363.46 13.70 -2 4 -9 315.17 12.50 -2 4 -9 315.87 12.60 2 -4 9 303.37 12.50 -3 4 -9 13.80 2.30 -3 4 -9 12.60 2.50 3 -4 9 9.90 2.00 3 -4 9 11.20 2.10 -4 4 -9 206.18 9.30 -4 4 -9 214.58 9.20 4 -4 9 212.88 9.00 4 -4 9 210.08 9.00 -5 4 -9 92.29 5.70 -5 4 -9 86.29 5.30 5 -4 9 91.19 5.30 5 -4 9 93.29 5.00 -6 4 -9 9.60 2.50 -6 4 -9 6.10 2.10 6 -4 9 9.30 2.30 -7 4 -9 156.88 7.20 -7 4 -9 144.99 7.80 7 -4 9 134.49 7.10 -8 4 -9 84.29 6.20 8 -4 9 85.39 5.30 -9 4 -9 1.80 2.80 9 -4 9 0.60 2.10 -10 4 -9 50.09 6.40 10 -4 9 46.90 4.70 -11 4 -9 37.30 5.80 11 -4 9 37.70 4.30 -12 4 -9 1.80 5.50 12 -4 9 5.50 3.50 15 3 -9 42.40 9.60 -15 -3 9 36.40 7.00 14 3 -9 8.10 5.30 -14 -3 9 8.10 4.00 13 3 -9 13.10 4.70 -13 -3 9 14.30 4.10 12 3 -9 59.89 7.10 -12 -3 9 84.19 7.00 11 3 -9 62.39 6.60 -11 -3 9 64.99 6.30 10 3 -9 106.69 7.60 -10 -3 9 104.29 7.50 9 3 -9 325.77 14.40 -9 -3 9 320.17 14.20 8 3 -9 43.60 5.90 -8 -3 9 39.00 5.00 -8 -3 9 41.00 4.80 7 3 -9 14.20 3.50 -7 -3 9 14.50 3.00 -7 -3 9 12.90 2.90 6 3 -9 794.42 30.40 -6 -3 9 804.22 30.10 -6 -3 9 811.02 30.30 5 3 -9 187.18 9.60 -5 -3 9 195.88 8.90 -5 -3 9 197.28 9.20 4 3 -9 241.48 10.70 -4 -3 9 228.78 10.30 -4 -3 9 240.88 10.10 3 3 -9 658.43 26.10 -3 -3 9 702.03 26.10 -3 -3 9 723.83 25.80 2 3 -9 6.10 1.80 2 3 -9 3.40 2.10 -2 -3 9 11.30 1.30 -2 -3 9 6.50 1.90 1 3 -9 44.20 3.60 1 3 -9 39.90 3.10 -1 -3 9 38.60 3.40 -1 -3 9 31.90 2.30 0 3 -9 404.56 15.30 0 3 -9 415.16 15.30 0 -3 9 391.16 15.40 0 -3 9 377.16 14.70 -1 3 -9 169.58 7.40 -1 3 -9 179.08 7.60 1 -3 9 159.88 7.00 1 -3 9 168.88 7.50 -2 3 -9 253.77 10.30 -2 3 -9 238.48 9.90 2 -3 9 243.08 10.10 -3 3 -9 490.25 18.50 -3 3 -9 497.35 18.80 3 -3 9 480.35 18.60 3 -3 9 503.75 18.50 -4 3 -9 57.99 4.20 -4 3 -9 45.60 3.60 4 -3 9 52.49 3.80 4 -3 9 49.99 3.60 -5 3 -9 81.49 5.10 -5 3 -9 88.89 4.80 5 -3 9 80.29 4.80 5 -3 9 81.99 4.60 -6 3 -9 449.86 17.20 -6 3 -9 455.85 17.70 6 -3 9 433.96 17.30 6 -3 9 458.05 17.00 -7 3 -9 77.99 5.40 -7 3 -9 88.39 4.90 7 -3 9 73.79 5.00 -8 3 -9 44.20 4.70 8 -3 9 50.59 4.10 -9 3 -9 117.19 7.00 9 -3 9 100.89 6.10 -10 3 -9 19.40 3.70 10 -3 9 19.70 3.00 -11 3 -9 16.10 4.20 11 -3 9 19.00 3.40 -12 3 -9 57.89 7.80 12 -3 9 45.30 5.80 -13 3 -9 1.10 5.70 13 -3 9 8.00 4.40 14 2 -9 48.30 6.50 -14 -2 9 59.39 7.30 13 2 -9 55.59 7.60 -13 -2 9 67.39 6.90 12 2 -9 5.20 3.60 -12 -2 9 8.60 3.70 11 2 -9 133.99 8.40 -11 -2 9 124.39 8.60 10 2 -9 195.48 10.10 -10 -2 9 188.78 10.00 9 2 -9 2.70 2.90 -9 -2 9 2.30 2.90 -9 -2 9 7.00 2.50 8 2 -9 74.59 6.10 -8 -2 9 88.29 6.20 7 2 -9 369.36 15.40 -7 -2 9 361.86 15.40 -7 -2 9 382.86 15.30 6 2 -9 16.40 3.10 -6 -2 9 14.90 2.90 -6 -2 9 15.20 2.70 5 2 -9 522.35 20.60 -5 -2 9 521.75 20.40 -5 -2 9 551.54 20.50 4 2 -9 345.57 14.30 -4 -2 9 353.46 13.90 -4 -2 9 348.47 14.00 3 2 -9 3.70 2.30 -3 -2 9 3.40 1.70 -3 -2 9 3.90 1.60 2 2 -9 620.54 22.80 2 2 -9 593.04 23.00 -2 -2 9 633.64 23.10 1 2 -9 179.38 7.60 1 2 -9 182.08 7.80 -1 -2 9 171.38 7.80 -1 -2 9 181.78 7.00 0 2 -9 3.20 1.50 0 2 -9 1.80 1.40 0 -2 9 3.60 1.20 0 -2 9 1.30 1.40 -1 2 -9 380.36 14.50 -1 2 -9 377.06 14.10 1 -2 9 380.86 14.50 1 -2 9 360.36 14.00 -2 2 -9 625.04 22.90 -2 2 -9 632.74 23.30 2 -2 9 626.94 23.30 -3 2 -9 22.30 2.30 -3 2 -9 22.60 3.00 3 -2 9 22.90 2.60 3 -2 9 20.90 2.60 -4 2 -9 173.88 7.30 -4 2 -9 167.78 7.80 4 -2 9 168.88 7.50 4 -2 9 182.08 7.60 -5 2 -9 165.88 8.00 -5 2 -9 179.88 7.50 5 -2 9 190.08 8.00 5 -2 9 180.58 7.70 -6 2 -9 7.50 2.30 -6 2 -9 3.10 1.70 6 -2 9 4.20 1.90 6 -2 9 3.30 1.50 -7 2 -9 277.27 11.30 -7 2 -9 268.57 11.70 7 -2 9 279.77 11.50 -8 2 -9 217.98 10.20 8 -2 9 218.58 9.60 -9 2 -9 1.30 2.40 9 -2 9 1.40 1.90 -10 2 -9 40.10 5.20 10 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209.48 8.40 -2 1 -9 22.50 2.10 -2 1 -9 23.40 2.80 2 -1 9 23.00 2.40 -3 1 -9 627.34 22.70 -3 1 -9 619.74 22.10 3 -1 9 580.64 22.50 3 -1 9 614.54 22.50 -4 1 -9 478.55 17.80 -4 1 -9 501.45 18.50 4 -1 9 471.55 18.20 4 -1 9 496.25 18.30 -5 1 -9 4.30 2.00 -5 1 -9 2.00 1.30 5 -1 9 0.70 1.60 5 -1 9 3.80 1.40 -6 1 -9 317.07 12.10 -6 1 -9 321.17 12.90 6 -1 9 296.77 12.60 6 -1 9 328.47 12.20 -7 1 -9 76.59 5.00 7 -1 9 73.79 4.20 7 -1 9 84.69 5.00 -8 1 -9 20.00 3.10 8 -1 9 15.00 2.60 -9 1 -9 165.48 8.30 9 -1 9 158.48 7.70 -10 1 -9 67.19 5.80 10 -1 9 66.79 4.90 -11 1 -9 1.60 3.00 11 -1 9 2.30 2.20 -12 1 -9 66.39 6.80 12 -1 9 58.59 5.20 -13 1 -9 24.60 5.50 13 -1 9 26.20 3.70 -14 1 -9 4.40 5.50 14 -1 9 7.10 3.20 14 0 -9 20.30 5.40 -14 0 9 16.90 5.70 13 0 -9 45.80 5.70 -13 0 9 41.50 6.10 12 0 -9 7.40 3.60 -12 0 9 2.30 3.70 11 0 -9 56.99 6.10 -11 0 9 45.90 5.90 10 0 -9 181.58 9.10 -10 0 9 158.28 9.20 9 0 -9 133.99 7.50 -9 0 9 117.19 7.50 8 0 -9 287.67 12.00 -8 0 9 248.88 12.20 -8 0 9 285.27 11.50 7 0 -9 155.68 7.60 -7 0 9 159.88 7.30 -7 0 9 136.99 7.70 6 0 -9 169.88 7.90 -6 0 9 164.58 8.00 5 0 -9 223.48 8.20 5 0 -9 225.98 9.50 -5 0 9 217.58 9.70 -5 0 9 227.08 9.50 4 0 -9 983.20 35.60 4 0 -9 990.90 36.60 -4 0 9 1034.50 36.90 -4 0 9 1053.19 37.00 3 0 -9 256.87 10.60 -3 0 9 276.07 10.90 -3 0 9 258.87 9.60 -3 0 9 280.87 10.90 2 0 -9 219.18 9.10 -2 0 9 213.68 8.10 -2 0 9 233.28 9.30 -2 0 9 225.38 9.10 1 0 -9 1165.38 42.10 1 0 -9 1123.79 42.10 -1 0 9 1224.78 41.40 -1 0 9 1181.78 42.20 0 0 -9 72.99 4.00 0 0 -9 71.59 4.10 0 0 9 83.09 3.70 0 0 9 75.29 4.10 -1 0 -9 88.19 4.00 -1 0 -9 84.19 4.50 1 0 9 89.29 4.50 1 0 9 88.99 4.30 -2 0 -9 313.67 11.80 -2 0 -9 332.57 12.60 2 0 9 322.27 12.50 -3 0 -9 314.77 11.70 -3 0 -9 320.27 12.50 3 0 9 320.07 12.30 3 0 9 318.87 12.30 -4 0 -9 526.35 19.80 -4 0 -9 572.84 20.70 4 0 9 579.54 20.60 4 0 9 530.25 20.30 -5 0 -9 211.78 9.00 -5 0 -9 200.28 8.00 5 0 9 201.58 8.50 5 0 9 228.88 8.90 -6 0 -9 62.29 3.20 -6 0 -9 56.09 4.10 6 0 9 60.29 4.20 6 0 9 59.09 3.50 -7 0 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8.30 -9 -8 10 97.49 8.80 -9 -8 10 88.09 6.70 8 8 -10 7.20 3.70 -8 -8 10 4.00 3.50 -8 -8 10 2.30 2.60 7 8 -10 168.58 9.90 -7 -8 10 153.78 9.60 -7 -8 10 156.48 8.30 6 8 -10 59.69 6.60 6 8 -10 57.19 4.90 -6 -8 10 61.39 6.20 5 8 -10 23.90 4.30 -5 -8 10 20.30 3.80 4 8 -10 221.38 11.70 -4 -8 10 233.78 11.50 3 8 -10 190.38 10.10 3 8 -10 211.58 10.80 -3 -8 10 204.58 10.60 2 8 -10 49.50 6.40 2 8 -10 62.49 6.20 -2 -8 10 51.59 5.40 1 8 -10 124.59 8.10 -1 -8 10 120.39 7.50 0 8 -10 64.29 5.90 0 -8 10 59.09 5.50 1 -8 10 17.90 3.20 -2 8 -10 127.89 7.60 2 -8 10 126.19 7.20 -3 8 -10 62.69 5.50 3 -8 10 60.39 5.10 3 -8 10 54.09 4.80 -4 8 -10 13.90 3.20 4 -8 10 10.70 2.80 -5 8 -10 86.89 6.40 5 -8 10 79.59 5.90 -6 8 -10 23.00 4.10 6 -8 10 15.80 3.40 7 -8 10 3.20 3.10 8 -8 10 30.80 4.60 -14 -7 10 21.50 4.60 13 7 -10 0.00 5.40 -13 -7 10 -1.90 3.20 12 7 -10 47.10 6.20 -12 -7 10 52.79 6.20 11 7 -10 100.99 8.70 -11 -7 10 101.69 9.60 -11 -7 10 109.29 7.70 10 7 -10 32.80 5.10 -10 -7 10 37.30 5.80 -10 -7 10 28.50 4.30 9 7 -10 55.29 6.70 -9 -7 10 52.49 6.90 -9 -7 10 48.70 5.40 8 7 -10 114.19 8.10 -8 -7 10 120.99 7.20 -8 -7 10 100.19 8.00 7 7 -10 12.60 3.60 -7 -7 10 14.30 3.00 -7 -7 10 8.70 3.50 6 7 -10 135.79 8.40 -6 -7 10 130.19 7.20 -6 -7 10 125.59 8.30 5 7 -10 187.38 10.10 5 7 -10 184.48 8.80 -5 -7 10 189.88 10.10 4 7 -10 6.80 2.50 4 7 -10 10.70 3.50 -4 -7 10 8.80 2.90 3 7 -10 46.20 5.90 3 7 -10 38.10 4.50 -3 -7 10 36.80 5.10 2 7 -10 303.67 13.30 -2 -7 10 280.47 13.20 1 7 -10 12.60 3.40 -1 -7 10 13.60 3.10 0 7 -10 95.89 6.70 0 -7 10 104.09 6.40 -1 7 -10 176.98 9.10 1 -7 10 185.68 9.00 -2 7 -10 50.49 4.90 2 -7 10 53.79 4.70 -3 7 -10 73.19 6.10 -3 7 -10 73.59 5.50 3 -7 10 74.19 4.90 3 -7 10 68.19 5.00 -4 7 -10 153.38 8.10 -4 7 -10 145.39 8.00 4 -7 10 153.08 7.60 4 -7 10 158.28 7.80 -5 7 -10 35.90 4.60 -5 7 -10 33.90 4.50 5 -7 10 36.60 4.20 -6 7 -10 38.30 4.90 6 -7 10 42.00 4.70 7 -7 10 40.60 4.90 8 -7 10 7.70 3.10 9 -7 10 7.30 3.70 14 6 -10 4.60 6.20 -14 -6 10 8.20 4.10 13 6 -10 34.20 6.60 -13 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8 21 86.79 7.50 4 8 21 92.99 7.00 -5 -8 -21 9.50 3.40 5 8 21 16.70 4.60 5 8 21 9.90 3.10 -6 -8 -21 11.20 3.40 6 8 21 11.60 3.10 6 8 21 12.70 4.90 -7 -8 -21 41.20 5.70 7 8 21 35.50 4.40 7 8 21 45.00 6.60 -8 -8 -21 12.30 3.40 8 8 21 9.70 3.00 8 8 21 9.10 5.50 -9 -8 -21 9.50 3.60 -9 -8 -21 10.70 4.10 9 8 21 11.60 5.70 -3 9 21 15.40 4.20 -2 9 21 -4.10 3.10 1 -9 -21 20.10 3.90 -1 9 21 18.50 4.10 0 -9 -21 32.70 4.30 0 9 21 27.90 4.50 -1 -9 -21 -3.40 3.00 1 9 21 -1.60 3.00 -2 -9 -21 29.00 4.30 2 9 21 19.10 4.10 -3 -9 -21 48.10 5.70 3 9 21 43.20 5.90 3 9 21 44.50 7.20 -4 -9 -21 -0.90 2.80 4 9 21 -2.10 3.10 4 9 21 0.70 3.60 -5 -9 -21 47.70 5.60 5 9 21 44.90 5.90 5 9 21 49.50 5.60 -6 -9 -21 57.99 5.90 6 9 21 54.99 6.80 6 9 21 54.39 5.80 -7 -9 -21 10.00 3.30 7 9 21 5.00 4.80 7 9 21 4.30 2.70 -8 -9 -21 34.00 5.00 -8 -9 -21 32.90 4.30 8 9 21 27.40 6.30 -9 -9 -21 22.60 4.60 -9 -9 -21 27.00 4.20 9 9 21 28.00 6.60 -2 10 21 14.60 4.20 -1 10 21 18.20 4.10 0 10 21 1.10 3.30 1 10 21 43.50 5.20 2 10 21 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-13 -21 20.60 4.50 3 13 21 19.40 5.20 4 13 21 18.40 5.60 5 13 21 6.30 5.30 2 2 -22 29.70 6.30 1 2 -22 0.40 5.00 -1 -2 22 8.30 3.80 0 2 -22 6.70 5.20 0 -2 22 10.40 3.70 -1 2 -22 29.30 6.30 1 -2 22 26.40 5.10 -2 2 -22 5.40 8.30 2 -2 22 4.10 3.30 4 1 -22 24.20 7.50 -4 -1 22 18.70 6.00 3 1 -22 18.10 5.70 -3 -1 22 28.90 5.70 2 1 -22 -1.10 4.40 -2 -1 22 3.10 4.40 1 1 -22 18.20 5.30 -1 -1 22 20.40 4.30 0 1 -22 33.80 5.90 0 -1 22 34.40 4.90 -1 1 -22 -7.00 4.40 1 -1 22 -0.20 2.80 -2 1 -22 13.90 5.40 2 -1 22 18.00 4.00 -3 1 -22 19.50 5.50 3 -1 22 25.10 4.20 4 -1 22 1.50 2.90 -5 0 22 31.40 6.40 4 0 -22 7.40 4.70 -4 0 22 9.60 5.10 3 0 -22 -4.60 4.40 -3 0 22 1.60 4.50 2 0 -22 58.09 8.00 -2 0 22 65.59 8.00 1 0 -22 11.90 4.70 -1 0 22 16.00 4.70 0 0 -22 -2.40 4.00 0 0 22 3.70 3.00 -1 0 -22 35.80 5.90 1 0 22 41.30 5.60 -2 0 -22 17.80 5.20 2 0 22 24.20 4.10 -3 0 -22 0.50 4.50 3 0 22 -2.70 2.50 -4 0 -22 28.80 5.90 4 0 22 34.40 4.60 5 0 22 45.00 5.70 5 -1 -22 -0.30 4.30 -5 1 22 1.70 4.80 4 -1 -22 20.60 4.30 -4 1 22 25.20 5.50 3 -1 -22 47.00 5.90 -3 1 22 36.10 5.90 2 -1 -22 8.70 4.50 -2 1 22 11.60 4.50 1 -1 -22 52.49 7.20 -1 1 22 40.40 5.70 0 -1 -22 41.10 5.90 0 1 22 48.50 6.30 -1 -1 -22 2.80 4.30 1 1 22 6.90 3.20 -2 -1 -22 8.30 4.60 2 1 22 17.70 3.60 -3 -1 -22 44.30 6.00 3 1 22 48.90 5.70 -4 -1 -22 5.90 4.70 4 1 22 9.30 3.10 -5 -1 -22 12.30 5.20 5 1 22 14.70 3.40 6 1 22 49.00 5.60 5 -2 -22 22.50 4.50 -5 2 22 17.70 5.20 4 -2 -22 25.00 4.50 -4 2 22 18.10 4.90 3 -2 -22 1.40 3.20 -3 2 22 2.80 4.00 2 -2 -22 30.20 4.70 -2 2 22 29.50 5.10 1 -2 -22 35.00 4.80 -1 2 22 35.70 5.30 0 -2 -22 0.50 3.30 0 2 22 0.70 3.50 -1 -2 -22 35.30 4.90 1 2 22 41.70 5.60 -2 -2 -22 32.40 4.80 2 2 22 32.00 4.40 -3 -2 -22 -5.60 3.30 3 2 22 -1.10 2.50 -4 -2 -22 17.30 4.20 4 2 22 20.70 3.70 -5 -2 -22 22.50 4.50 5 2 22 21.30 3.80 -6 -2 -22 -2.70 3.90 6 2 22 -3.40 2.40 5 -3 -22 12.40 4.00 -5 3 22 10.40 4.80 4 -3 -22 1.10 3.20 -4 3 22 4.60 4.20 3 -3 -22 46.20 5.90 -3 3 22 43.90 5.90 2 -3 -22 11.30 3.70 -2 3 22 15.40 4.50 1 -3 -22 5.50 3.30 -1 3 22 2.50 3.70 0 -3 -22 62.69 6.40 0 3 22 60.39 7.40 -1 -3 -22 21.50 4.10 1 3 22 18.40 4.10 -2 -3 -22 8.70 3.60 2 3 22 6.00 3.00 -3 -3 -22 27.30 4.50 3 3 22 24.80 4.00 -4 -3 -22 29.30 4.50 4 3 22 25.90 4.00 -5 -3 -22 3.20 3.50 5 3 22 -1.00 2.50 -6 -3 -22 47.90 6.20 6 3 22 28.70 4.10 -7 -3 -22 31.80 6.30 7 3 22 30.90 4.20 5 -4 -22 14.90 3.90 -5 4 22 17.40 5.00 4 -4 -22 26.80 4.70 -4 4 22 33.20 5.40 3 -4 -22 1.40 3.00 -3 4 22 2.40 3.90 2 -4 -22 26.10 4.30 -2 4 22 22.50 4.80 1 -4 -22 46.10 6.20 -1 4 22 41.50 5.50 0 -4 -22 0.10 3.10 0 4 22 2.10 3.50 -1 -4 -22 44.60 6.20 1 4 22 31.10 4.90 -2 -4 -22 50.59 6.50 2 4 22 59.49 6.20 -3 -4 -22 2.90 3.50 3 4 22 6.70 3.00 -4 -4 -22 5.10 3.50 4 4 22 4.40 2.80 -5 -4 -22 63.19 6.90 5 4 22 73.39 6.30 -6 -4 -22 10.20 3.80 6 4 22 7.60 3.10 -7 -4 -22 10.90 3.80 7 4 22 15.30 3.40 5 -5 -22 3.90 3.40 -5 5 22 8.50 4.50 4 -5 -22 0.10 3.10 -4 5 22 -0.10 4.00 3 -5 -22 20.00 4.10 -3 5 22 21.00 4.80 2 -5 -22 26.30 4.30 -2 5 22 21.80 4.70 1 -5 -22 0.50 3.10 -1 5 22 -2.60 3.40 0 -5 -22 41.20 5.60 0 5 22 41.20 5.50 -1 -5 -22 26.20 4.50 1 5 22 19.90 4.40 -2 -5 -22 0.80 3.30 2 5 22 0.00 3.40 -3 -5 -22 38.40 5.00 3 5 22 45.40 5.40 -4 -5 -22 35.30 4.80 -5 -5 -22 3.70 3.30 5 5 22 5.00 2.80 -6 -5 -22 45.00 6.00 6 5 22 48.60 5.50 -7 -5 -22 29.20 4.80 7 5 22 35.20 4.40 -8 -5 -22 2.10 4.50 8 5 22 -3.30 2.30 4 -6 -22 20.50 4.00 -4 6 22 23.00 4.90 3 -6 -22 10.00 3.60 -3 6 22 11.90 4.30 2 -6 -22 3.20 3.10 -2 6 22 1.50 3.60 1 -6 -22 31.20 4.60 -1 6 22 33.00 5.00 0 -6 -22 10.00 3.60 0 6 22 11.60 3.90 -1 -6 -22 11.60 3.80 1 6 22 8.00 3.80 -2 -6 -22 49.70 5.90 2 6 22 34.50 5.00 -3 -6 -22 32.30 4.60 3 6 22 26.90 4.00 -4 -6 -22 12.20 3.70 4 6 22 10.20 3.10 -5 -6 -22 61.09 6.70 5 6 22 69.39 6.30 -6 -6 -22 19.30 4.10 6 6 22 21.90 3.80 -7 -6 -22 11.40 3.70 7 6 22 3.10 2.80 -8 -6 -22 33.50 4.70 8 6 22 35.40 4.40 8 6 22 29.70 7.30 4 -7 -22 2.30 3.00 -4 7 22 0.20 3.80 3 -7 -22 8.20 3.50 -3 7 22 7.60 4.10 2 -7 -22 40.10 5.60 -2 7 22 26.10 4.70 1 -7 -22 1.90 3.10 -1 7 22 -0.30 3.60 0 -7 -22 15.00 3.80 0 7 22 15.50 4.10 -1 -7 -22 26.10 4.50 1 7 22 25.90 4.60 -2 -7 -22 3.10 3.30 2 7 22 -3.10 3.20 -3 -7 -22 21.70 4.20 3 7 22 23.60 4.40 -4 -7 -22 48.20 6.10 4 7 22 53.69 5.80 -5 -7 -22 7.30 3.50 5 7 22 -0.20 2.50 -6 -7 -22 22.70 4.10 6 7 22 20.20 3.80 -7 -7 -22 29.80 4.40 7 7 22 29.60 4.10 7 7 22 31.60 6.50 -8 -7 -22 6.10 3.50 8 7 22 1.90 2.60 8 7 22 0.10 5.70 3 -8 -22 12.90 3.70 -3 8 22 13.70 4.30 2 -8 -22 -2.40 2.90 -2 8 22 2.80 3.60 1 -8 -22 30.80 4.60 -1 8 22 32.10 5.00 0 -8 -22 22.90 4.20 0 8 22 21.00 4.60 -1 -8 -22 -1.60 3.30 1 8 22 1.40 3.40 -2 -8 -22 16.10 4.00 2 8 22 18.20 4.20 -3 -8 -22 22.50 4.10 3 8 22 17.50 4.40 -4 -8 -22 -4.40 2.80 4 8 22 1.70 2.60 -5 -8 -22 38.00 4.80 5 8 22 29.90 4.30 -6 -8 -22 25.30 4.20 6 8 22 17.90 5.50 6 8 22 20.20 3.80 -7 -8 -22 2.50 3.40 7 8 22 -1.40 2.60 7 8 22 4.00 5.50 -8 -8 -22 16.50 4.00 8 8 22 26.00 3.90 8 8 22 21.10 6.60 -2 9 22 20.10 4.70 1 -9 -22 5.20 3.90 -1 9 22 7.10 4.00 0 -9 -22 3.70 3.20 0 9 22 1.70 3.60 -1 -9 -22 28.90 4.40 1 9 22 32.20 4.90 -2 -9 -22 11.50 3.80 2 9 22 14.10 4.10 -3 -9 -22 2.90 3.40 3 9 22 4.30 3.70 -4 -9 -22 49.50 6.00 4 9 22 36.60 5.10 -5 -9 -22 16.40 3.70 5 9 22 18.00 3.70 5 9 22 17.40 5.20 -6 -9 -22 4.70 3.30 6 9 22 6.50 3.00 6 9 22 4.40 5.00 -7 -9 -22 32.50 4.50 7 9 22 28.80 6.30 7 9 22 25.00 4.10 -8 -9 -22 17.40 5.00 -8 -9 -22 13.60 3.70 8 9 22 12.50 6.50 -1 10 22 1.70 3.80 0 10 22 26.30 4.80 1 10 22 7.50 3.90 2 10 22 17.10 4.40 3 10 22 18.70 4.50 4 10 22 5.10 4.60 4 10 22 1.80 3.80 5 10 22 28.20 5.70 5 10 22 21.20 3.90 -6 -10 -22 26.90 5.30 6 10 22 28.50 6.00 -7 -10 -22 1.80 5.30 7 10 22 4.70 5.70 0 -11 -22 0.90 3.10 -1 -11 -22 28.00 4.40 -2 -11 -22 26.20 4.30 -3 -11 -22 5.70 3.40 -4 -11 -22 15.90 4.00 4 11 22 16.50 5.20 -5 -11 -22 25.60 5.00 5 11 22 28.40 5.80 6 11 22 6.10 5.20 3 12 22 18.70 5.30 4 12 22 5.90 5.10 0 0 -23 39.40 9.70 0 0 23 52.29 8.80 1 0 23 4.10 5.20 -3 1 23 9.70 6.40 2 -1 -23 11.30 5.50 -2 1 23 23.70 5.60 1 -1 -23 17.00 5.30 -1 1 23 19.70 5.30 0 -1 -23 2.00 4.60 0 1 23 0.50 3.10 -1 -1 -23 29.70 6.00 1 1 23 43.60 5.90 -2 -1 -23 21.60 5.80 2 1 23 29.70 4.40 -3 -1 -23 -2.70 7.40 3 1 23 1.50 2.80 3 -2 -23 25.10 6.00 -3 2 23 13.50 5.00 2 -2 -23 -2.20 3.30 -2 2 23 2.40 4.30 1 -2 -23 2.80 3.60 -1 2 23 8.20 4.40 0 -2 -23 37.30 5.20 0 2 23 33.20 5.50 -1 -2 -23 15.30 4.30 1 2 23 12.90 3.70 -2 -2 -23 6.50 3.80 2 2 23 6.00 3.10 -3 -2 -23 41.00 5.70 3 2 23 35.80 4.90 -4 -2 -23 9.20 5.20 4 2 23 13.70 3.50 3 -3 -23 0.50 3.30 -3 3 23 0.10 4.40 2 -3 -23 18.00 4.50 -2 3 23 16.70 4.80 1 -3 -23 22.10 4.40 -1 3 23 18.00 4.90 0 -3 -23 0.20 3.40 0 3 23 -2.10 4.00 -1 -3 -23 22.40 4.60 1 3 23 21.20 4.50 -2 -3 -23 33.80 4.90 2 3 23 42.10 5.80 -3 -3 -23 -0.70 3.50 3 3 23 4.30 2.80 -4 -3 -23 12.40 4.00 4 3 23 10.20 3.40 -5 -3 -23 41.30 6.90 5 3 23 29.40 4.60 3 -4 -23 25.80 4.60 -3 4 23 27.90 5.60 2 -4 -23 24.20 4.60 -2 4 23 24.40 5.30 1 -4 -23 -2.40 3.20 -1 4 23 0.30 4.00 0 -4 -23 16.00 4.30 0 4 23 16.40 4.60 -1 -4 -23 18.00 4.10 1 4 23 20.40 4.80 -2 -4 -23 -0.20 3.30 2 4 23 -2.90 2.80 -3 -4 -23 22.10 4.60 3 4 23 24.40 4.20 -4 -4 -23 32.20 4.80 4 4 23 21.20 3.90 -5 -4 -23 -2.40 3.50 5 4 23 1.80 2.90 6 4 23 30.20 4.30 3 -5 -23 6.50 3.60 -3 5 23 9.10 4.80 2 -5 -23 5.90 3.50 -2 5 23 11.30 4.80 1 -5 -23 21.20 4.40 -1 5 23 26.40 5.30 0 -5 -23 5.80 3.70 0 5 23 4.30 4.20 -1 -5 -23 2.80 3.30 1 5 23 9.20 4.30 -2 -5 -23 34.80 5.00 2 5 23 24.80 4.90 -3 -5 -23 12.30 4.20 3 5 23 14.60 3.70 -4 -5 -23 2.30 3.40 4 5 23 1.80 2.80 -5 -5 -23 56.39 6.90 5 5 23 52.49 6.00 -6 -5 -23 19.30 4.50 6 5 23 24.20 4.10 3 -6 -23 7.20 3.40 -3 6 23 9.50 4.60 2 -6 -23 26.50 4.60 -2 6 23 29.50 5.40 1 -6 -23 0.40 3.30 -1 6 23 -1.10 4.00 0 -6 -23 15.80 4.10 0 6 23 10.90 4.30 -1 -6 -23 20.10 4.10 1 6 23 15.80 4.50 -2 -6 -23 0.00 3.20 2 6 23 -3.60 3.50 -3 -6 -23 12.50 4.10 3 6 23 14.60 3.60 -4 -6 -23 46.90 6.40 4 6 23 40.90 5.60 -5 -6 -23 9.20 3.80 5 6 23 4.90 3.00 -6 -6 -23 22.60 4.40 6 6 23 26.80 4.20 2 -7 -23 -4.30 3.00 -2 7 23 1.70 4.10 1 -7 -23 29.50 4.60 -1 7 23 21.40 4.90 0 -7 -23 25.90 4.50 0 7 23 20.50 4.80 -1 -7 -23 -2.60 3.00 1 7 23 0.80 3.80 -2 -7 -23 18.80 4.20 2 7 23 22.40 4.80 -3 -7 -23 6.90 3.80 3 7 23 8.40 4.10 -4 -7 -23 -2.30 3.30 4 7 23 3.30 2.90 -5 -7 -23 27.80 4.50 5 7 23 24.10 4.20 -6 -7 -23 24.70 4.40 6 7 23 28.00 4.20 1 -8 -23 12.70 3.90 -1 8 23 17.80 4.80 0 -8 -23 6.30 3.70 0 8 23 11.40 4.40 -1 -8 -23 27.00 4.50 1 8 23 24.70 4.90 -2 -8 -23 5.70 3.60 2 8 23 4.50 4.10 -3 -8 -23 -1.50 3.20 3 8 23 6.70 4.10 -4 -8 -23 19.90 4.20 4 8 23 28.20 4.40 -5 -8 -23 12.70 3.80 5 8 23 12.60 3.50 -6 -8 -23 3.30 3.50 6 8 23 0.20 3.20 0 -9 -23 30.90 4.90 0 9 23 24.30 5.10 -1 -9 -23 3.60 3.40 1 9 23 -3.00 3.90 -2 -9 -23 8.60 3.60 2 9 23 9.90 4.40 -3 -9 -23 25.40 4.40 3 9 23 20.50 4.80 -4 -9 -23 3.10 3.40 4 9 23 3.30 4.10 -5 -9 -23 10.30 3.60 5 9 23 5.80 5.40 -6 -9 -23 25.70 4.30 1 10 23 10.80 7.30 2 10 23 15.60 6.20 0 -4 -24 8.90 5.10 -1 -4 -24 4.00 3.80 -2 -4 -24 43.80 8.20 1 -5 -24 -0.80 4.40 0 -5 -24 8.60 3.90 -1 -5 -24 30.10 5.00 1 5 24 25.00 7.20 -2 -5 -24 1.00 3.60 -3 -5 -24 22.90 4.90 0 -6 -24 8.40 4.00 -1 -6 -24 3.50 3.60 1 6 24 0.30 7.30 -2 -6 -24 32.90 5.00 -3 -6 -24 22.30 4.50 -4 -6 -24 -4.00 3.60 -1 -7 -24 19.30 4.40 -2 -7 -24 8.70 3.80 -3 -7 -24 10.70 4.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 76649 _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_2e _database_code_depnum_ccdc_archive 'CCDC 2348809' loop_ _audit_author_name _audit_author_address 'Weikang Wu' ;Anhui Normal University China ; _audit_update_record ; 2024-05-29 deposited with the CCDC. 2024-11-12 downloaded from the CCDC. ; _audit_creation_date 2024-04-16 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C64 H91 Dy N6 O Si' _chemical_formula_sum 'C64 H91 Dy N6 O Si' _chemical_formula_weight 1151.01 _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 0.0033 0.0016 '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' Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.598(3) _cell_length_b 19.476(3) _cell_length_c 19.325(3) _cell_angle_alpha 90 _cell_angle_beta 94.720(2) _cell_angle_gamma 90 _cell_volume 6226.0(17) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9926 _cell_measurement_temperature 300 _cell_measurement_theta_max 23.48 _cell_measurement_theta_min 2.34 _shelx_estimated_absorpt_T_max 0.795 _shelx_estimated_absorpt_T_min 0.777 _exptl_absorpt_coefficient_mu 1.263 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.4496 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1158 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.6030. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.228 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 2420 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.19 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0766 _diffrn_reflns_av_unetI/netI 0.0661 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 72329 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.487 _diffrn_reflns_theta_min 1.231 _diffrn_ambient_temperature 300 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 9332 _reflns_number_total 14251 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _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 v8.37A (Bruker, 2015)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _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 2.107 _refine_diff_density_min -0.632 _refine_diff_density_rms 0.073 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 856 _refine_ls_number_reflns 14251 _refine_ls_number_restraints 692 _refine_ls_R_factor_all 0.0879 _refine_ls_R_factor_gt 0.0455 _refine_ls_restrained_S_all 1.024 _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^)+(0.0386P)^2^+3.9342P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0894 _refine_ls_wR_factor_ref 0.1035 _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 N2-C11 \\sim N2-C11A \\sim N2-C15A \\sim N2-C15 \\sim N2-C10 with sigma of 0.02 Si1-C57 \\sim Si1A-C57 \\sim Si1A-C59A \\sim Si1-C58 \\sim Si1A-C60A \\sim Si1-C60 \\sim Si1-C59 ~ Si1A-C58A with sigma of 0.02 C57-C58A \\sim C57-C59A \\sim C57-C60A with sigma of 0.02 C12-C11 \\sim C12A-C11A \\sim C13-C12 \\sim C13A-C12A \\sim C14-C13 \\sim C14A-C13A \\sim C15A-C14A ~ C15-C14 with sigma of 0.02 O1-C61 \\sim O1-C61A \\sim O1-C64A \\sim O1-C64 with sigma of 0.02 C62-C61 \\sim C62A-C61A \\sim C64A-C63A \\sim C64-C63 \\sim C63A-C62A \\sim C63-C62 with sigma of 0.02 C56-C54 \\sim C56A-C54 \\sim C55-C54 \\sim C55A-C54 with sigma of 0.02 N5-C43A \\sim N5-C43 \\sim N5-C39A \\sim N5-C39 \\sim N5-C38 with sigma of 0.02 C43A-C42A \\sim C43-C42 \\sim C42-C41 \\sim C42A-C41A \\sim C41-C40 \\sim C41A-C40A \\sim C40-C39 ~ C40A-C39A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C57 \\sim Si1 \\sim C58 \\sim C59 \\sim C60 \\sim Si1A \\sim C58A \\sim C59A \\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O1 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C61A \\sim C62A \\sim C63A \\sim C64A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C54 \\sim C55 \\sim C56 \\sim C55A \\sim C56A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N5 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 4. Same fragment restrains {O1, C61A, C62A, C63A, C64A} sigma for 1-2: 0.02, 1-3: 0.04 as in {O1, C61, C62, C63, C64} {N5, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N5, C39, C40, C41, C42, C43} {C54, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C54, C55, C56} {N2, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N2, C11, C12, C13, C14, C15} {C57, Si1A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C57, Si1, C58, C59, C60} 5. Others Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)= Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)= Sof(H15D)=1-FVAR(1) Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)= Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1) Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)= Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(2) Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)= Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=FVAR(2) Sof(H54A)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56A)=Sof(H56D)= Sof(H56E)=Sof(H56F)=1-FVAR(3) Sof(H54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)= Sof(H56C)=FVAR(3) Sof(H57D)=Sof(H57C)=Sof(Si1A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)= Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)= Sof(H60F)=1-FVAR(4) Sof(H57B)=Sof(H57A)=Sof(Si1)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)= Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(4) Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)= Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)= Sof(H43D)=1-FVAR(5) Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)= Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(5) Fixed Z: C59(0.16451) 6.a Riding coordinates: C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F) 6.b Ternary CH refined with riding coordinates: C23(H23), C26(H26), C51(H51), C54(H54), C54(H54A) 6.c Secondary CH2 refined with riding coordinates: C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C11(H11A, H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C9(H9A,H9B), C10(H10A,H10B), C37(H37A,H37B), C38(H38A,H38B), C57(H57B,H57A), C57(H57D,H57C), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C, H42D), C43A(H43C,H43D), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D), C61A(H61C,H61D), C62A(H62C,H62D), C63A(H63C, H63D), C64A(H64C,H64D) 6.d Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C19(H19), C20(H20), C21(H21), C32(H32), C33(H33), C34(H34), C35(H35), C44(H44), C47(H47), C48(H48), C49(H49) 6.e Idealised Me refined as rotating group: C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B, H28C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A, H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C60A(H60D,H60E,H60F), C55A(H55D,H55E,H55F), C56A(H56D,H56E,H56F) ; _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 Dy1 Dy 0.25321(2) 0.56909(2) 0.28290(2) 0.04149(7) Uani 1 1 d . . . . . O1 O 0.3363(2) 0.47622(16) 0.25108(18) 0.0766(9) Uani 1 1 d D U . . . C61 C 0.3983(17) 0.453(2) 0.3046(9) 0.100(3) Uani 0.286(10) 1 d D U P A 1 H61A H 0.374474 0.426778 0.340258 0.121 Uiso 0.286(10) 1 calc R U P A 1 H61B H 0.427399 0.491906 0.326052 0.121 Uiso 0.286(10) 1 calc R U P A 1 C62 C 0.4547(14) 0.4080(12) 0.2637(12) 0.111(3) Uani 0.286(10) 1 d D U P A 1 H62A H 0.428058 0.366809 0.245140 0.133 Uiso 0.286(10) 1 calc R U P A 1 H62B H 0.504358 0.395927 0.291009 0.133 Uiso 0.286(10) 1 calc R U P A 1 C63 C 0.4685(12) 0.4624(13) 0.2059(14) 0.107(3) Uani 0.286(10) 1 d D U P A 1 H63A H 0.497737 0.502483 0.224102 0.129 Uiso 0.286(10) 1 calc R U P A 1 H63B H 0.495233 0.443038 0.167610 0.129 Uiso 0.286(10) 1 calc R U P A 1 C64 C 0.3785(13) 0.4775(19) 0.1863(9) 0.096(3) Uani 0.286(10) 1 d D U P A 1 H64A H 0.372266 0.522100 0.164298 0.116 Uiso 0.286(10) 1 calc R U P A 1 H64B H 0.355741 0.443015 0.154123 0.116 Uiso 0.286(10) 1 calc R U P A 1 N1 N 0.2990(2) 0.55502(16) 0.46867(17) 0.0511(8) Uani 1 1 d . . . . . N2 N 0.4953(2) 0.6493(2) 0.4883(3) 0.0956(14) Uani 1 1 d D U . . . C11 C 0.5730(6) 0.6256(6) 0.5242(7) 0.107(3) Uani 0.537(5) 1 d D U P B 1 H11A H 0.599287 0.594602 0.493820 0.129 Uiso 0.537(5) 1 calc R U P B 1 H11B H 0.561885 0.600101 0.565492 0.129 Uiso 0.537(5) 1 calc R U P B 1 C12 C 0.6306(7) 0.6846(6) 0.5451(7) 0.115(3) Uani 0.537(5) 1 d D U P B 1 H12A H 0.682954 0.666600 0.562179 0.138 Uiso 0.537(5) 1 calc R U P B 1 H12B H 0.609327 0.711449 0.581708 0.138 Uiso 0.537(5) 1 calc R U P B 1 C13 C 0.6391(8) 0.7297(9) 0.4812(8) 0.117(3) Uani 0.537(5) 1 d D U P B 1 H13A H 0.674784 0.768199 0.492834 0.140 Uiso 0.537(5) 1 calc R U P B 1 H13B H 0.660793 0.703398 0.444386 0.140 Uiso 0.537(5) 1 calc R U P B 1 C14 C 0.5550(7) 0.7544(6) 0.4593(8) 0.125(3) Uani 0.537(5) 1 d D U P B 1 H14A H 0.556440 0.786401 0.420948 0.150 Uiso 0.537(5) 1 calc R U P B 1 H14B H 0.532570 0.777803 0.497559 0.150 Uiso 0.537(5) 1 calc R U P B 1 C15 C 0.5028(7) 0.6928(6) 0.4370(6) 0.116(3) Uani 0.537(5) 1 d D U P B 1 H15A H 0.449635 0.708682 0.419538 0.139 Uiso 0.537(5) 1 calc R U P B 1 H15B H 0.526656 0.669139 0.399519 0.139 Uiso 0.537(5) 1 calc R U P B 1 N3 N 0.16312(19) 0.46160(16) 0.30111(16) 0.0450(8) Uani 1 1 d . . . . . N4 N 0.1184(2) 0.58169(16) 0.12287(17) 0.0505(8) Uani 1 1 d . . . . . N5 N 0.2429(2) 0.47745(18) 0.00761(19) 0.0641(10) Uani 1 1 d D U . . . C39 C 0.1818(9) 0.4470(11) -0.0423(10) 0.077(3) Uani 0.45(3) 1 d D U P C 1 H39A H 0.167023 0.479534 -0.079171 0.092 Uiso 0.45(3) 1 calc R U P C 1 H39B H 0.133675 0.435985 -0.019253 0.092 Uiso 0.45(3) 1 calc R U P C 1 C40 C 0.2160(12) 0.3824(10) -0.0723(12) 0.086(3) Uani 0.45(3) 1 d D U P C 1 H40A H 0.175561 0.361316 -0.104673 0.103 Uiso 0.45(3) 1 calc R U P C 1 H40B H 0.230415 0.349863 -0.035396 0.103 Uiso 0.45(3) 1 calc R U P C 1 C41 C 0.2905(15) 0.4005(10) -0.1097(10) 0.090(3) Uani 0.45(3) 1 d D U P C 1 H41A H 0.313833 0.358958 -0.127287 0.108 Uiso 0.45(3) 1 calc R U P C 1 H41B H 0.275271 0.430296 -0.148760 0.108 Uiso 0.45(3) 1 calc R U P C 1 C42 C 0.3526(11) 0.4364(10) -0.0600(13) 0.087(3) Uani 0.45(3) 1 d D U P C 1 H42A H 0.372738 0.404711 -0.023883 0.104 Uiso 0.45(3) 1 calc R U P C 1 H42B H 0.397884 0.451328 -0.084889 0.104 Uiso 0.45(3) 1 calc R U P C 1 C43 C 0.3141(10) 0.4980(9) -0.0276(11) 0.078(3) Uani 0.45(3) 1 d D U P C 1 H43A H 0.353260 0.519476 0.005635 0.094 Uiso 0.45(3) 1 calc R U P C 1 H43B H 0.298334 0.531331 -0.063403 0.094 Uiso 0.45(3) 1 calc R U P C 1 N6 N 0.1826(2) 0.67276(16) 0.31723(17) 0.0462(8) Uani 1 1 d . . . . . C1 C 0.2645(2) 0.53467(19) 0.4055(2) 0.0457(9) Uani 1 1 d . . . . . C2 C 0.2194(2) 0.47545(19) 0.4183(2) 0.0461(9) Uani 1 1 d . . . . . C3 C 0.2277(2) 0.4600(2) 0.4914(2) 0.0504(10) Uani 1 1 d . . . . . C4 C 0.1965(3) 0.4101(3) 0.5342(2) 0.0654(12) Uani 1 1 d . . . . . H4 H 0.161845 0.376137 0.515504 0.078 Uiso 1 1 calc R U . . . C5 C 0.2183(3) 0.4126(3) 0.6048(3) 0.0820(16) Uani 1 1 d . . . . . H5 H 0.198682 0.379362 0.633583 0.098 Uiso 1 1 calc R U . . . C6 C 0.2690(4) 0.4637(3) 0.6336(3) 0.0902(18) Uani 1 1 d . . . . . H6 H 0.282649 0.463785 0.681200 0.108 Uiso 1 1 calc R U . . . C7 C 0.2997(3) 0.5144(3) 0.5929(2) 0.0732(14) Uani 1 1 d . . . . . H7 H 0.333012 0.548951 0.612299 0.088 Uiso 1 1 calc R U . . . C8 C 0.2785(2) 0.5115(2) 0.5217(2) 0.0532(10) Uani 1 1 d . . . . . C9 C 0.3535(3) 0.6134(2) 0.4797(2) 0.0609(12) Uani 1 1 d . . . . . H9A H 0.345701 0.634357 0.524167 0.073 Uiso 1 1 calc R U . . . H9B H 0.340632 0.647418 0.443800 0.073 Uiso 1 1 calc R U . . . C10 C 0.4398(3) 0.5921(2) 0.4782(3) 0.0810(16) Uani 1 1 d D . . . . H10A H 0.452542 0.558385 0.514408 0.097 Uiso 1 1 calc R U . . . H10B H 0.447163 0.570554 0.433969 0.097 Uiso 1 1 calc R U . . . C16 C 0.1702(2) 0.44140(19) 0.3651(2) 0.0459(9) Uani 1 1 d . . . . . H16 H 0.141728 0.402615 0.377005 0.055 Uiso 1 1 calc R U . . . C17 C 0.1086(2) 0.42328(19) 0.25294(19) 0.0461(9) Uani 1 1 d . . . . . C18 C 0.1349(3) 0.3628(2) 0.2222(2) 0.0558(11) Uani 1 1 d . . . . . C19 C 0.0813(3) 0.3293(2) 0.1746(2) 0.0660(13) Uani 1 1 d . . . . . H19 H 0.097327 0.288742 0.154434 0.079 Uiso 1 1 calc R U . . . C20 C 0.0057(3) 0.3544(2) 0.1567(2) 0.0699(14) Uani 1 1 d . . . . . H20 H -0.028735 0.331371 0.124112 0.084 Uiso 1 1 calc R U . . . C21 C -0.0196(3) 0.4138(2) 0.1870(2) 0.0626(12) Uani 1 1 d . . . . . H21 H -0.071078 0.430774 0.174373 0.075 Uiso 1 1 calc R U . . . C22 C 0.0308(2) 0.4490(2) 0.2364(2) 0.0484(10) Uani 1 1 d . . . . . C23 C 0.2171(3) 0.3316(2) 0.2408(3) 0.0750(14) Uani 1 1 d . . . . . H23 H 0.252013 0.367311 0.262697 0.090 Uiso 1 1 calc R U . . . C24 C 0.2564(4) 0.3058(3) 0.1760(4) 0.118(2) Uani 1 1 d . . . . . H24A H 0.228032 0.265979 0.157742 0.176 Uiso 1 1 calc R U . . . H24B H 0.311910 0.294131 0.188588 0.176 Uiso 1 1 calc R U . . . H24C H 0.253880 0.341300 0.141436 0.176 Uiso 1 1 calc R U . . . C25 C 0.2134(4) 0.2725(3) 0.2922(3) 0.116(2) Uani 1 1 d . . . . . H25A H 0.192585 0.289044 0.334031 0.174 Uiso 1 1 calc R U . . . H25B H 0.266739 0.254298 0.302863 0.174 Uiso 1 1 calc R U . . . H25C H 0.178656 0.237143 0.272200 0.174 Uiso 1 1 calc R U . . . C26 C -0.0023(3) 0.5081(2) 0.2762(2) 0.0540(10) Uani 1 1 d . . . . . H26 H 0.043079 0.537542 0.292944 0.065 Uiso 1 1 calc R U . . . C27 C -0.0405(3) 0.4786(3) 0.3397(2) 0.0763(14) Uani 1 1 d . . . . . H27A H -0.082686 0.447031 0.324547 0.114 Uiso 1 1 calc R U . . . H27B H -0.062681 0.515332 0.365318 0.114 Uiso 1 1 calc R U . . . H27C H 0.000129 0.455061 0.369003 0.114 Uiso 1 1 calc R U . . . C28 C -0.0640(3) 0.5524(2) 0.2329(3) 0.0724(14) Uani 1 1 d . . . . . H28A H -0.042327 0.564974 0.190129 0.109 Uiso 1 1 calc R U . . . H28B H -0.075120 0.593161 0.258420 0.109 Uiso 1 1 calc R U . . . H28C H -0.113037 0.526874 0.223117 0.109 Uiso 1 1 calc R U . . . C29 C 0.1535(2) 0.5995(2) 0.1873(2) 0.0488(10) Uani 1 1 d . . . . . C30 C 0.1167(2) 0.6623(2) 0.2030(2) 0.0465(9) Uani 1 1 d . . . . . C31 C 0.0589(3) 0.6819(2) 0.1470(2) 0.0516(10) Uani 1 1 d . . . . . C32 C 0.0039(3) 0.7359(3) 0.1350(2) 0.0696(13) Uani 1 1 d . . . . . H32 H 0.000267 0.770606 0.167694 0.084 Uiso 1 1 calc R U . . . C33 C -0.0448(3) 0.7365(3) 0.0739(3) 0.0839(16) Uani 1 1 d . . . . . H33 H -0.081678 0.772012 0.065516 0.101 Uiso 1 1 calc R U . . . C34 C -0.0403(3) 0.6859(3) 0.0248(3) 0.0794(16) Uani 1 1 d . . . . . H34 H -0.073885 0.688168 -0.016130 0.095 Uiso 1 1 calc R U . . . C35 C 0.0136(3) 0.6313(3) 0.0349(2) 0.0688(13) Uani 1 1 d . . . . . H35 H 0.017189 0.597313 0.001556 0.083 Uiso 1 1 calc R U . . . C36 C 0.0615(3) 0.6300(2) 0.0969(2) 0.0546(11) Uani 1 1 d . . . . . C37 C 0.1415(3) 0.5210(2) 0.0851(2) 0.0549(11) Uani 1 1 d . . . . . H37A H 0.094675 0.503234 0.057493 0.066 Uiso 1 1 calc R U . . . H37B H 0.160445 0.485658 0.117957 0.066 Uiso 1 1 calc R U . . . C38 C 0.2072(3) 0.5376(2) 0.0384(2) 0.0650(12) Uani 1 1 d D . . . . H38A H 0.184951 0.567340 0.001387 0.078 Uiso 1 1 calc R U . . . H38B H 0.249574 0.562803 0.064976 0.078 Uiso 1 1 calc R U . . . C44 C 0.1324(2) 0.69666(19) 0.2679(2) 0.0493(10) Uani 1 1 d . . . . . H44 H 0.105783 0.737709 0.275152 0.059 Uiso 1 1 calc R U . . . C45 C 0.1909(2) 0.71071(19) 0.3820(2) 0.0462(9) Uani 1 1 d . . . . . C46 C 0.1485(2) 0.6877(2) 0.4373(2) 0.0499(10) Uani 1 1 d . . . . . C47 C 0.1604(3) 0.7219(2) 0.5003(2) 0.0648(12) Uani 1 1 d . . . . . H47 H 0.132523 0.707366 0.537500 0.078 Uiso 1 1 calc R U . . . C48 C 0.2122(3) 0.7764(3) 0.5090(3) 0.0762(15) Uani 1 1 d . . . . . H48 H 0.219613 0.798338 0.551821 0.091 Uiso 1 1 calc R U . . . C49 C 0.2528(3) 0.7986(2) 0.4550(3) 0.0749(14) Uani 1 1 d . . . . . H49 H 0.287829 0.835651 0.461825 0.090 Uiso 1 1 calc R U . . . C50 C 0.2437(3) 0.7675(2) 0.3895(2) 0.0605(12) Uani 1 1 d . . . . . C51 C 0.0856(2) 0.6318(2) 0.4270(2) 0.0508(10) Uani 1 1 d . . . . . H51 H 0.103689 0.599355 0.392708 0.061 Uiso 1 1 calc R U . . . C52 C 0.0053(3) 0.6627(2) 0.3973(2) 0.0643(12) Uani 1 1 d . . . . . H52A H -0.011317 0.697682 0.428061 0.096 Uiso 1 1 calc R U . . . H52B H -0.035092 0.627312 0.392665 0.096 Uiso 1 1 calc R U . . . H52C H 0.011956 0.682347 0.352604 0.096 Uiso 1 1 calc R U . . . C53 C 0.0722(3) 0.5916(2) 0.4927(2) 0.0732(14) Uani 1 1 d . . . . . H53A H 0.123365 0.576948 0.514464 0.110 Uiso 1 1 calc R U . . . H53B H 0.039166 0.552143 0.480919 0.110 Uiso 1 1 calc R U . . . H53C H 0.045538 0.620361 0.524078 0.110 Uiso 1 1 calc R U . . . C54 C 0.2855(3) 0.7968(2) 0.3296(3) 0.0789(15) Uani 1 1 d D U . . . H54 H 0.285557 0.762737 0.292260 0.095 Uiso 0.63(6) 1 calc R U P D 1 H54A H 0.291545 0.757820 0.298352 0.095 Uiso 0.37(6) 1 calc R U P D 2 C55 C 0.3744(7) 0.8125(15) 0.3584(13) 0.098(5) Uani 0.63(6) 1 d D U P D 1 H55A H 0.374963 0.851507 0.388782 0.147 Uiso 0.63(6) 1 calc R U P D 1 H55B H 0.406489 0.822317 0.320393 0.147 Uiso 0.63(6) 1 calc R U P D 1 H55C H 0.396460 0.773402 0.383532 0.147 Uiso 0.63(6) 1 calc R U P D 1 C56 C 0.2442(15) 0.8629(9) 0.3018(12) 0.091(4) Uani 0.63(6) 1 d D U P D 1 H56A H 0.190116 0.852561 0.283147 0.136 Uiso 0.63(6) 1 calc R U P D 1 H56B H 0.274113 0.881884 0.265890 0.136 Uiso 0.63(6) 1 calc R U P D 1 H56C H 0.242414 0.895478 0.338860 0.136 Uiso 0.63(6) 1 calc R U P D 1 C57 C 0.3731(3) 0.6335(2) 0.2653(2) 0.0663(12) Uani 1 1 d D U . . . H57B H 0.374678 0.666012 0.303440 0.080 Uiso 0.932(3) 1 calc R U P E 1 H57A H 0.415297 0.600541 0.278824 0.080 Uiso 0.932(3) 1 calc R U P E 1 H57D H 0.349116 0.678582 0.257813 0.080 Uiso 0.068(3) 1 calc R U P E 2 H57C H 0.396810 0.635135 0.312879 0.080 Uiso 0.068(3) 1 calc R U P E 2 Si1 Si 0.41962(11) 0.68370(9) 0.19755(9) 0.0791(6) Uani 0.932(3) 1 d D U P E 1 C58 C 0.4330(5) 0.6342(4) 0.1166(3) 0.125(3) Uani 0.932(3) 1 d D U P E 1 H58A H 0.467266 0.595276 0.127492 0.188 Uiso 0.932(3) 1 calc R U P E 1 H58B H 0.457464 0.663120 0.083962 0.188 Uiso 0.932(3) 1 calc R U P E 1 H58C H 0.381316 0.618703 0.096705 0.188 Uiso 0.932(3) 1 calc R U P E 1 C59 C 0.3568(5) 0.7581(3) 0.164510 0.121(3) Uani 0.932(3) 1 d D U P E 1 H59A H 0.300780 0.745284 0.160855 0.182 Uiso 0.932(3) 1 calc R U P E 1 H59B H 0.372317 0.771318 0.119622 0.182 Uiso 0.932(3) 1 calc R U P E 1 H59C H 0.365048 0.796013 0.196065 0.182 Uiso 0.932(3) 1 calc R U P E 1 C60 C 0.5224(4) 0.7189(4) 0.2285(4) 0.127(3) Uani 0.932(3) 1 d D U P E 1 H60A H 0.518704 0.743542 0.271092 0.191 Uiso 0.932(3) 1 calc R U P E 1 H60B H 0.540675 0.749323 0.193951 0.191 Uiso 0.932(3) 1 calc R U P E 1 H60C H 0.559999 0.681666 0.236031 0.191 Uiso 0.932(3) 1 calc R U P E 1 C39A C 0.1957(9) 0.4552(9) -0.0552(7) 0.075(3) Uani 0.55(3) 1 d D U P C 2 H39C H 0.193446 0.492306 -0.088791 0.090 Uiso 0.55(3) 1 calc R U P C 2 H39D H 0.140880 0.445549 -0.044220 0.090 Uiso 0.55(3) 1 calc R U P C 2 C40A C 0.2301(10) 0.3921(8) -0.0875(9) 0.085(3) Uani 0.55(3) 1 d D U P C 2 H40C H 0.200163 0.382881 -0.131776 0.102 Uiso 0.55(3) 1 calc R U P C 2 H40D H 0.223719 0.352823 -0.057513 0.102 Uiso 0.55(3) 1 calc R U P C 2 C41A C 0.3190(11) 0.4014(9) -0.0984(8) 0.091(3) Uani 0.55(3) 1 d D U P C 2 H41C H 0.341605 0.357599 -0.110941 0.109 Uiso 0.55(3) 1 calc R U P C 2 H41D H 0.324232 0.433015 -0.136549 0.109 Uiso 0.55(3) 1 calc R U P C 2 C42A C 0.3658(8) 0.4286(8) -0.0341(10) 0.087(3) Uani 0.55(3) 1 d D U P C 2 H42C H 0.420716 0.438835 -0.044368 0.104 Uiso 0.55(3) 1 calc R U P C 2 H42D H 0.368024 0.393753 0.001915 0.104 Uiso 0.55(3) 1 calc R U P C 2 C43A C 0.3268(7) 0.4927(8) -0.0082(10) 0.079(3) Uani 0.55(3) 1 d D U P C 2 H43C H 0.357620 0.509255 0.033222 0.095 Uiso 0.55(3) 1 calc R U P C 2 H43D H 0.326480 0.528269 -0.043369 0.095 Uiso 0.55(3) 1 calc R U P C 2 Si1A Si 0.4655(12) 0.6455(14) 0.2197(12) 0.097(4) Uani 0.068(3) 1 d D U P E 2 C58A C 0.5558(16) 0.601(3) 0.262(3) 0.109(12) Uani 0.068(3) 1 d D U P E 2 H58D H 0.541080 0.577564 0.303310 0.164 Uiso 0.068(3) 1 d R U P E 2 H58E H 0.597390 0.633634 0.274680 0.164 Uiso 0.068(3) 1 d R U P E 2 H58F H 0.575530 0.567494 0.230860 0.164 Uiso 0.068(3) 1 d R U P E 2 C59A C 0.463(3) 0.600(4) 0.134(2) 0.111(9) Uani 0.068(3) 1 d D U P E 2 H59D H 0.516193 0.598213 0.119123 0.167 Uiso 0.068(3) 1 d R U P E 2 H59E H 0.427973 0.624813 0.100293 0.167 Uiso 0.068(3) 1 d R U P E 2 H59F H 0.442163 0.554703 0.139223 0.167 Uiso 0.068(3) 1 d R U P E 2 C60A C 0.490(3) 0.7377(19) 0.205(4) 0.103(7) Uani 0.068(3) 1 d D U P E 2 H60D H 0.441847 0.762341 0.190536 0.154 Uiso 0.068(3) 1 calc R U P E 2 H60E H 0.527515 0.740842 0.169495 0.154 Uiso 0.068(3) 1 calc R U P E 2 H60F H 0.514743 0.757189 0.247265 0.154 Uiso 0.068(3) 1 calc R U P E 2 C11A C 0.5341(9) 0.6609(8) 0.5485(7) 0.119(3) Uani 0.463(5) 1 d D U P B 2 H11C H 0.569637 0.622508 0.560868 0.143 Uiso 0.463(5) 1 calc R U P B 2 H11D H 0.495724 0.664789 0.583558 0.143 Uiso 0.463(5) 1 calc R U P B 2 C12A C 0.5839(9) 0.7268(8) 0.5473(8) 0.125(3) Uani 0.463(5) 1 d D U P B 2 H12C H 0.548295 0.765085 0.534775 0.151 Uiso 0.463(5) 1 calc R U P B 2 H12D H 0.609606 0.735481 0.593391 0.151 Uiso 0.463(5) 1 calc R U P B 2 C13A C 0.6472(10) 0.7222(12) 0.4969(8) 0.118(3) Uani 0.463(5) 1 d D U P B 2 H13C H 0.686085 0.686821 0.511503 0.141 Uiso 0.463(5) 1 calc R U P B 2 H13D H 0.675660 0.765565 0.495244 0.141 Uiso 0.463(5) 1 calc R U P B 2 C14A C 0.6071(8) 0.7050(7) 0.4252(7) 0.117(3) Uani 0.463(5) 1 d D U P B 2 H14C H 0.574684 0.743536 0.407425 0.141 Uiso 0.463(5) 1 calc R U P B 2 H14D H 0.648075 0.695901 0.393381 0.141 Uiso 0.463(5) 1 calc R U P B 2 C15A C 0.5545(7) 0.6428(7) 0.4307(7) 0.105(3) Uani 0.463(5) 1 d D U P B 2 H15C H 0.588590 0.602920 0.440232 0.127 Uiso 0.463(5) 1 calc R U P B 2 H15D H 0.523635 0.635398 0.386513 0.127 Uiso 0.463(5) 1 calc R U P B 2 C55A C 0.3700(12) 0.8318(18) 0.337(3) 0.095(6) Uani 0.37(6) 1 d D U P D 2 H55D H 0.368092 0.871866 0.365338 0.142 Uiso 0.37(6) 1 calc R U P D 2 H55E H 0.384795 0.844925 0.291427 0.142 Uiso 0.37(6) 1 calc R U P D 2 H55F H 0.409412 0.800253 0.357272 0.142 Uiso 0.37(6) 1 calc R U P D 2 C56A C 0.2272(19) 0.8474(18) 0.287(2) 0.093(6) Uani 0.37(6) 1 d D U P D 2 H56D H 0.176539 0.824960 0.275035 0.139 Uiso 0.37(6) 1 calc R U P D 2 H56E H 0.250955 0.861224 0.245834 0.139 Uiso 0.37(6) 1 calc R U P D 2 H56F H 0.218286 0.887166 0.315044 0.139 Uiso 0.37(6) 1 calc R U P D 2 C61A C 0.3970(7) 0.4422(9) 0.2975(5) 0.099(2) Uani 0.714(10) 1 d D U P A 2 H61C H 0.382390 0.394706 0.304993 0.119 Uiso 0.714(10) 1 calc R U P A 2 H61D H 0.403823 0.465473 0.341944 0.119 Uiso 0.714(10) 1 calc R U P A 2 C62A C 0.4740(5) 0.4469(6) 0.2592(5) 0.114(3) Uani 0.714(10) 1 d D U P A 2 H62C H 0.514472 0.413796 0.276329 0.136 Uiso 0.714(10) 1 calc R U P A 2 H62D H 0.497027 0.492734 0.261278 0.136 Uiso 0.714(10) 1 calc R U P A 2 C63A C 0.4358(6) 0.4284(6) 0.1841(5) 0.108(2) Uani 0.714(10) 1 d D U P A 2 H63C H 0.470177 0.443311 0.148830 0.130 Uiso 0.714(10) 1 calc R U P A 2 H63D H 0.426315 0.379384 0.179382 0.130 Uiso 0.714(10) 1 calc R U P A 2 C64A C 0.3562(6) 0.4683(7) 0.1796(4) 0.095(2) Uani 0.714(10) 1 d D U P A 2 H64C H 0.362635 0.512733 0.158055 0.115 Uiso 0.714(10) 1 calc R U P A 2 H64D H 0.314122 0.443028 0.152618 0.115 Uiso 0.714(10) 1 calc R U P A 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 Dy1 0.04326(11) 0.03860(10) 0.04343(10) 0.00082(9) 0.00850(7) 0.00369(9) O1 0.069(2) 0.067(2) 0.098(2) 0.0031(18) 0.0296(19) 0.0144(16) C61 0.085(5) 0.087(6) 0.130(6) 0.001(5) 0.017(5) 0.027(5) C62 0.093(5) 0.099(6) 0.143(5) -0.002(5) 0.027(5) 0.024(5) C63 0.094(5) 0.101(6) 0.132(5) -0.005(5) 0.037(5) 0.020(5) C64 0.090(6) 0.090(6) 0.114(5) -0.004(5) 0.042(5) 0.015(5) N1 0.049(2) 0.052(2) 0.052(2) -0.0026(16) 0.0019(16) -0.0040(16) N2 0.049(2) 0.076(3) 0.161(4) 0.001(3) 0.003(3) -0.008(2) C11 0.075(5) 0.097(5) 0.146(6) -0.001(5) -0.010(5) -0.017(4) C12 0.080(5) 0.111(5) 0.152(6) -0.012(5) -0.009(5) -0.017(4) C13 0.078(5) 0.108(5) 0.163(6) -0.009(5) 0.005(5) -0.030(4) C14 0.091(5) 0.108(5) 0.173(6) 0.009(5) -0.009(5) -0.034(4) C15 0.083(5) 0.105(5) 0.155(6) 0.018(5) -0.019(5) -0.026(4) N3 0.0439(19) 0.0437(18) 0.048(2) 0.0000(15) 0.0058(15) 0.0003(15) N4 0.055(2) 0.050(2) 0.0479(19) 0.0014(16) 0.0127(16) 0.0001(16) N5 0.072(2) 0.056(2) 0.066(2) -0.0065(18) 0.0177(19) 0.0024(19) C39 0.080(5) 0.071(5) 0.080(5) -0.023(5) 0.015(5) 0.008(4) C40 0.087(5) 0.079(5) 0.094(5) -0.030(4) 0.020(5) 0.006(4) C41 0.085(6) 0.090(4) 0.097(5) -0.029(4) 0.016(5) 0.010(5) C42 0.081(5) 0.090(5) 0.091(6) -0.020(5) 0.021(5) 0.008(4) C43 0.080(5) 0.077(5) 0.080(6) -0.016(5) 0.021(5) 0.000(4) N6 0.050(2) 0.0425(18) 0.0485(19) -0.0002(15) 0.0156(16) 0.0008(15) C1 0.045(2) 0.041(2) 0.051(2) -0.0020(18) 0.0041(19) 0.0000(18) C2 0.048(2) 0.044(2) 0.046(2) 0.0022(18) 0.0032(19) 0.0070(19) C3 0.045(2) 0.055(2) 0.051(2) 0.005(2) 0.004(2) 0.005(2) C4 0.059(3) 0.077(3) 0.061(3) 0.014(2) 0.007(2) 0.002(2) C5 0.080(4) 0.104(4) 0.063(3) 0.031(3) 0.011(3) 0.003(3) C6 0.087(4) 0.135(5) 0.048(3) 0.013(3) -0.001(3) 0.004(4) C7 0.068(3) 0.098(4) 0.052(3) -0.006(3) -0.005(2) -0.001(3) C8 0.043(2) 0.065(3) 0.051(2) -0.003(2) 0.000(2) 0.007(2) C9 0.058(3) 0.057(3) 0.066(3) -0.009(2) -0.005(2) -0.006(2) C10 0.052(3) 0.061(3) 0.128(5) -0.001(3) -0.001(3) -0.003(2) C16 0.050(2) 0.039(2) 0.050(2) 0.0018(18) 0.0109(19) -0.0008(18) C17 0.057(3) 0.041(2) 0.041(2) 0.0016(17) 0.0101(18) -0.0124(19) C18 0.061(3) 0.053(3) 0.055(3) -0.008(2) 0.013(2) -0.008(2) C19 0.080(4) 0.059(3) 0.060(3) -0.011(2) 0.008(3) -0.009(3) C20 0.085(4) 0.070(3) 0.054(3) -0.015(2) 0.000(3) -0.022(3) C21 0.059(3) 0.072(3) 0.055(3) -0.001(2) -0.004(2) -0.010(2) C22 0.050(3) 0.051(2) 0.044(2) 0.0008(18) 0.0042(19) -0.0060(19) C23 0.073(3) 0.056(3) 0.097(4) -0.021(3) 0.014(3) -0.001(3) C24 0.098(5) 0.115(5) 0.146(6) -0.044(5) 0.044(4) 0.015(4) C25 0.125(6) 0.085(4) 0.135(6) 0.019(4) -0.008(4) 0.022(4) C26 0.047(3) 0.057(3) 0.058(3) 0.000(2) 0.009(2) 0.002(2) C27 0.089(4) 0.080(4) 0.063(3) 0.003(3) 0.025(3) 0.008(3) C28 0.069(3) 0.074(3) 0.075(3) 0.009(3) 0.008(3) 0.008(3) C29 0.054(3) 0.050(2) 0.044(2) 0.0049(18) 0.0139(19) -0.005(2) C30 0.050(2) 0.047(2) 0.044(2) 0.0057(18) 0.0113(19) 0.0049(19) C31 0.053(3) 0.058(3) 0.045(2) 0.013(2) 0.015(2) 0.009(2) C32 0.074(3) 0.075(3) 0.062(3) 0.015(2) 0.018(3) 0.018(3) C33 0.076(4) 0.105(4) 0.072(4) 0.030(3) 0.011(3) 0.029(3) C34 0.062(3) 0.115(5) 0.060(3) 0.023(3) -0.004(3) 0.007(3) C35 0.066(3) 0.090(4) 0.051(3) 0.010(2) 0.005(2) -0.005(3) C36 0.052(3) 0.068(3) 0.045(2) 0.012(2) 0.011(2) -0.001(2) C37 0.062(3) 0.053(3) 0.051(2) -0.005(2) 0.011(2) -0.007(2) C38 0.077(3) 0.057(3) 0.064(3) -0.006(2) 0.024(3) -0.003(2) C44 0.057(3) 0.037(2) 0.056(3) 0.0064(19) 0.020(2) 0.0042(19) C45 0.046(2) 0.040(2) 0.054(2) -0.0076(18) 0.0088(19) 0.0048(18) C46 0.050(2) 0.049(2) 0.051(2) -0.0048(19) 0.007(2) 0.0071(19) C47 0.072(3) 0.069(3) 0.055(3) -0.013(2) 0.011(2) 0.003(3) C48 0.086(4) 0.073(3) 0.069(3) -0.030(3) 0.004(3) 0.000(3) C49 0.071(3) 0.058(3) 0.096(4) -0.032(3) 0.013(3) -0.014(3) C50 0.053(3) 0.053(3) 0.078(3) -0.010(2) 0.019(2) 0.000(2) C51 0.058(3) 0.046(2) 0.051(2) 0.0005(19) 0.016(2) 0.004(2) C52 0.059(3) 0.062(3) 0.073(3) 0.004(2) 0.010(2) -0.003(2) C53 0.082(4) 0.069(3) 0.071(3) 0.015(3) 0.022(3) 0.001(3) C54 0.075(3) 0.056(3) 0.111(4) -0.015(3) 0.039(3) -0.013(3) C55 0.088(7) 0.091(10) 0.123(11) -0.013(7) 0.056(6) -0.039(6) C56 0.117(9) 0.043(6) 0.117(9) -0.003(6) 0.036(7) -0.019(6) C57 0.058(3) 0.062(3) 0.081(3) -0.007(2) 0.018(2) -0.004(2) Si1 0.0766(12) 0.0837(12) 0.0803(11) -0.0096(9) 0.0267(9) -0.0249(10) C58 0.149(6) 0.121(6) 0.115(5) -0.035(4) 0.067(5) -0.036(5) C59 0.158(7) 0.117(6) 0.089(5) 0.025(4) 0.015(5) 0.003(5) C60 0.093(5) 0.150(6) 0.140(6) 0.008(5) 0.014(5) -0.055(5) C39A 0.081(5) 0.068(4) 0.077(5) -0.016(4) 0.016(4) 0.007(4) C40A 0.088(5) 0.080(4) 0.089(5) -0.027(4) 0.022(4) 0.007(4) C41A 0.087(5) 0.090(4) 0.099(5) -0.030(4) 0.021(5) 0.016(5) C42A 0.082(5) 0.091(4) 0.090(5) -0.021(5) 0.019(4) 0.014(4) C43A 0.082(5) 0.075(4) 0.083(6) -0.015(5) 0.021(4) 0.004(4) Si1A 0.091(6) 0.098(6) 0.104(6) -0.003(6) 0.016(6) -0.017(6) C58A 0.10(2) 0.11(2) 0.12(2) 0.00(2) 0.01(2) -0.01(2) C59A 0.120(15) 0.110(15) 0.110(15) -0.018(15) 0.049(15) -0.021(15) C60A 0.088(12) 0.113(12) 0.108(12) -0.002(12) 0.018(12) -0.031(12) C11A 0.089(5) 0.111(6) 0.155(6) -0.017(5) 0.008(5) -0.022(5) C12A 0.095(5) 0.116(5) 0.163(6) -0.021(5) 0.002(5) -0.031(5) C13A 0.079(5) 0.109(5) 0.164(6) -0.011(5) 0.002(5) -0.028(4) C14A 0.084(5) 0.111(5) 0.156(6) 0.007(5) 0.004(5) -0.036(4) C15A 0.076(5) 0.097(5) 0.140(6) 0.002(5) -0.010(5) -0.030(4) C55A 0.088(10) 0.070(12) 0.131(14) -0.002(11) 0.036(10) -0.026(8) C56A 0.105(11) 0.044(10) 0.134(13) 0.007(10) 0.039(10) -0.022(9) C61A 0.085(4) 0.086(5) 0.127(5) -0.004(4) 0.011(4) 0.027(4) C62A 0.091(4) 0.101(5) 0.151(5) 0.003(5) 0.025(4) 0.026(4) C63A 0.094(5) 0.102(5) 0.134(5) -0.008(4) 0.043(4) 0.019(4) C64A 0.098(5) 0.085(4) 0.109(4) -0.006(4) 0.044(4) 0.011(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 Dy1 O1 2.385(3) . ? Dy1 N3 2.613(3) . ? Dy1 N6 2.453(3) . ? Dy1 C1 2.455(4) . ? Dy1 C29 2.450(4) . ? Dy1 C57 2.400(4) . ? O1 C61 1.468(14) . ? O1 C64 1.483(14) . ? O1 C61A 1.452(8) . ? O1 C64A 1.456(8) . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C61 C62 1.548(15) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C62 C63 1.571(15) . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C63 C64 1.539(15) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? N1 C1 1.363(5) . ? N1 C8 1.394(5) . ? N1 C9 1.458(5) . ? N2 C11 1.489(9) . ? N2 C15 1.316(10) . ? N2 C10 1.448(6) . ? N2 C11A 1.303(11) . ? N2 C15A 1.548(11) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.527(11) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.531(12) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.504(12) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.521(11) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? N3 C16 1.295(5) . ? N3 C17 1.450(5) . ? N4 C29 1.376(5) . ? N4 C36 1.397(5) . ? N4 C37 1.457(5) . ? N5 C39 1.465(11) . ? N5 C43 1.467(11) . ? N5 C38 1.461(5) . ? N5 C39A 1.455(10) . ? N5 C43A 1.480(10) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C39 C40 1.516(12) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 C41 1.524(12) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 C42 1.519(12) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 C43 1.518(12) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? N6 C44 1.300(5) . ? N6 C45 1.450(5) . ? C1 C2 1.408(5) . ? C2 C3 1.440(5) . ? C2 C16 1.422(5) . ? C3 C4 1.403(6) . ? C3 C8 1.406(6) . ? C4 H4 0.9300 . ? C4 C5 1.384(7) . ? C5 H5 0.9300 . ? C5 C6 1.389(8) . ? C6 H6 0.9300 . ? C6 C7 1.386(7) . ? C7 H7 0.9300 . ? C7 C8 1.393(6) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.494(6) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C16 H16 0.9300 . ? C17 C18 1.405(5) . ? C17 C22 1.398(6) . ? C18 C19 1.389(6) . ? C18 C23 1.509(6) . ? C19 H19 0.9300 . ? C19 C20 1.364(6) . ? C20 H20 0.9300 . ? C20 C21 1.379(6) . ? C21 H21 0.9300 . ? C21 C22 1.396(6) . ? C22 C26 1.513(5) . ? C23 H23 0.9800 . ? C23 C24 1.542(7) . ? C23 C25 1.524(7) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26 0.9800 . ? C26 C27 1.538(6) . ? C26 C28 1.533(6) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C30 1.410(5) . ? C30 C31 1.437(5) . ? C30 C44 1.426(5) . ? C31 C32 1.400(6) . ? C31 C36 1.402(6) . ? C32 H32 0.9300 . ? C32 C33 1.376(7) . ? C33 H33 0.9300 . ? C33 C34 1.374(7) . ? C34 H34 0.9300 . ? C34 C35 1.392(7) . ? C35 H35 0.9300 . ? C35 C36 1.382(6) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 C38 1.506(5) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C44 H44 0.9300 . ? C45 C46 1.401(5) . ? C45 C50 1.411(6) . ? C46 C47 1.388(6) . ? C46 C51 1.510(6) . ? C47 H47 0.9300 . ? C47 C48 1.369(6) . ? C48 H48 0.9300 . ? C48 C49 1.357(7) . ? C49 H49 0.9300 . ? C49 C50 1.401(6) . ? C50 C54 1.510(6) . ? C51 H51 0.9800 . ? C51 C52 1.530(6) . ? C51 C53 1.524(5) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 H54 0.9800 . ? C54 H54A 0.9800 . ? C54 C55 1.564(10) . ? C54 C56 1.535(10) . ? C54 C55A 1.556(13) . ? C54 C56A 1.565(14) . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 H57B 0.9700 . ? C57 H57A 0.9700 . ? C57 H57D 0.9700 . ? C57 H57C 0.9700 . ? C57 Si1 1.854(5) . ? C57 Si1A 1.846(13) . ? Si1 C58 1.867(6) . ? Si1 C59 1.867(6) . ? Si1 C60 1.889(6) . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C39A H39C 0.9700 . ? C39A H39D 0.9700 . ? C39A C40A 1.511(10) . ? C40A H40C 0.9700 . ? C40A H40D 0.9700 . ? C40A C41A 1.519(11) . ? C41A H41C 0.9700 . ? C41A H41D 0.9700 . ? C41A C42A 1.507(11) . ? C42A H42C 0.9700 . ? C42A H42D 0.9700 . ? C42A C43A 1.510(10) . ? C43A H43C 0.9700 . ? C43A H43D 0.9700 . ? Si1A C58A 1.869(15) . ? Si1A C59A 1.869(15) . ? Si1A C60A 1.869(14) . ? C58A H58D 0.9598 . ? C58A H58E 0.9601 . ? C58A H58F 0.9600 . ? C59A H59D 0.9600 . ? C59A H59E 0.9600 . ? C59A H59F 0.9599 . ? C60A H60D 0.9600 . ? C60A H60E 0.9600 . ? C60A H60F 0.9600 . ? C11A H11C 0.9700 . ? C11A H11D 0.9700 . ? C11A C12A 1.528(12) . ? C12A H12C 0.9700 . ? C12A H12D 0.9700 . ? C12A C13A 1.493(13) . ? C13A H13C 0.9700 . ? C13A H13D 0.9700 . ? C13A C14A 1.523(13) . ? C14A H14C 0.9700 . ? C14A H14D 0.9700 . ? C14A C15A 1.502(11) . ? C15A H15C 0.9700 . ? C15A H15D 0.9700 . ? C55A H55D 0.9600 . ? C55A H55E 0.9600 . ? C55A H55F 0.9600 . ? C56A H56D 0.9600 . ? C56A H56E 0.9600 . ? C56A H56F 0.9600 . ? C61A H61C 0.9700 . ? C61A H61D 0.9700 . ? C61A C62A 1.532(12) . ? C62A H62C 0.9700 . ? C62A H62D 0.9700 . ? C62A C63A 1.576(11) . ? C63A H63C 0.9700 . ? C63A H63D 0.9700 . ? C63A C64A 1.529(10) . ? C64A H64C 0.9700 . ? C64A H64D 0.9700 . ? 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 Dy1 N3 77.09(11) . . ? O1 Dy1 N6 173.16(11) . . ? O1 Dy1 C1 92.40(12) . . ? O1 Dy1 C29 111.00(13) . . ? O1 Dy1 C57 81.74(14) . . ? N6 Dy1 N3 109.37(10) . . ? N6 Dy1 C1 87.94(12) . . ? C1 Dy1 N3 69.54(11) . . ? C29 Dy1 N3 86.38(11) . . ? C29 Dy1 N6 72.33(12) . . ? C29 Dy1 C1 141.92(13) . . ? C57 Dy1 N3 158.14(13) . . ? C57 Dy1 N6 91.60(13) . . ? C57 Dy1 C1 106.31(15) . . ? C57 Dy1 C29 106.47(15) . . ? C61 O1 Dy1 115.9(11) . . ? C61 O1 C64 104.3(12) . . ? C64 O1 Dy1 121.9(12) . . ? C61A O1 Dy1 125.0(5) . . ? C61A O1 C64A 109.7(6) . . ? C64A O1 Dy1 120.4(5) . . ? O1 C61 H61A 111.1 . . ? O1 C61 H61B 111.1 . . ? O1 C61 C62 103.5(14) . . ? H61A C61 H61B 109.0 . . ? C62 C61 H61A 111.1 . . ? C62 C61 H61B 111.1 . . ? C61 C62 H62A 112.5 . . ? C61 C62 H62B 112.5 . . ? C61 C62 C63 96.2(17) . . ? H62A C62 H62B 110.0 . . ? C63 C62 H62A 112.5 . . ? C63 C62 H62B 112.5 . . ? C62 C63 H63A 112.5 . . ? C62 C63 H63B 112.5 . . ? H63A C63 H63B 110.0 . . ? C64 C63 C62 96.2(15) . . ? C64 C63 H63A 112.5 . . ? C64 C63 H63B 112.5 . . ? O1 C64 C63 107.8(12) . . ? O1 C64 H64A 110.1 . . ? O1 C64 H64B 110.1 . . ? C63 C64 H64A 110.1 . . ? C63 C64 H64B 110.1 . . ? H64A C64 H64B 108.5 . . ? C1 N1 C8 111.8(3) . . ? C1 N1 C9 124.5(3) . . ? C8 N1 C9 123.6(3) . . ? C15 N2 C11 114.7(8) . . ? C15 N2 C10 119.5(7) . . ? C10 N2 C11 109.9(5) . . ? C10 N2 C15A 106.0(6) . . ? C11A N2 C10 121.0(8) . . ? C11A N2 C15A 111.1(9) . . ? N2 C11 H11A 109.0 . . ? N2 C11 H11B 109.0 . . ? N2 C11 C12 112.9(8) . . ? H11A C11 H11B 107.8 . . ? C12 C11 H11A 109.0 . . ? C12 C11 H11B 109.0 . . ? C11 C12 H12A 110.0 . . ? C11 C12 H12B 110.0 . . ? C11 C12 C13 108.5(10) . . ? H12A C12 H12B 108.4 . . ? C13 C12 H12A 110.0 . . ? C13 C12 H12B 110.0 . . ? C12 C13 H13A 110.7 . . ? C12 C13 H13B 110.7 . . ? H13A C13 H13B 108.8 . . ? C14 C13 C12 105.4(11) . . ? C14 C13 H13A 110.7 . . ? C14 C13 H13B 110.7 . . ? C13 C14 H14A 109.9 . . ? C13 C14 H14B 109.9 . . ? C13 C14 C15 108.8(11) . . ? H14A C14 H14B 108.3 . . ? C15 C14 H14A 109.9 . . ? C15 C14 H14B 109.9 . . ? N2 C15 C14 112.5(10) . . ? N2 C15 H15A 109.1 . . ? N2 C15 H15B 109.1 . . ? C14 C15 H15A 109.1 . . ? C14 C15 H15B 109.1 . . ? H15A C15 H15B 107.8 . . ? C16 N3 Dy1 111.3(3) . . ? C16 N3 C17 117.4(3) . . ? C17 N3 Dy1 131.2(2) . . ? C29 N4 C36 112.2(3) . . ? C29 N4 C37 123.3(3) . . ? C36 N4 C37 124.4(4) . . ? C39 N5 C43 110.2(9) . . ? C38 N5 C39 108.1(8) . . ? C38 N5 C43 109.9(7) . . ? C38 N5 C43A 110.1(6) . . ? C39A N5 C38 111.7(7) . . ? C39A N5 C43A 109.7(8) . . ? N5 C39 H39A 109.9 . . ? N5 C39 H39B 109.9 . . ? N5 C39 C40 109.1(11) . . ? H39A C39 H39B 108.3 . . ? C40 C39 H39A 109.9 . . ? C40 C39 H39B 109.9 . . ? C39 C40 H40A 109.8 . . ? C39 C40 H40B 109.8 . . ? C39 C40 C41 109.5(12) . . ? H40A C40 H40B 108.2 . . ? C41 C40 H40A 109.8 . . ? C41 C40 H40B 109.8 . . ? C40 C41 H41A 109.7 . . ? C40 C41 H41B 109.7 . . ? H41A C41 H41B 108.2 . . ? C42 C41 C40 110.0(12) . . ? C42 C41 H41A 109.7 . . ? C42 C41 H41B 109.7 . . ? C41 C42 H42A 109.7 . . ? C41 C42 H42B 109.7 . . ? H42A C42 H42B 108.2 . . ? C43 C42 C41 109.8(11) . . ? C43 C42 H42A 109.7 . . ? C43 C42 H42B 109.7 . . ? N5 C43 C42 111.0(11) . . ? N5 C43 H43A 109.4 . . ? N5 C43 H43B 109.4 . . ? C42 C43 H43A 109.4 . . ? C42 C43 H43B 109.4 . . ? H43A C43 H43B 108.0 . . ? C44 N6 Dy1 112.8(2) . . ? C44 N6 C45 117.4(3) . . ? C45 N6 Dy1 129.8(2) . . ? N1 C1 Dy1 141.1(3) . . ? N1 C1 C2 105.7(3) . . ? C2 C1 Dy1 113.1(3) . . ? C1 C2 C3 109.5(4) . . ? C1 C2 C16 122.5(4) . . ? C16 C2 C3 127.9(4) . . ? C4 C3 C2 135.4(4) . . ? C4 C3 C8 119.1(4) . . ? C8 C3 C2 105.4(4) . . ? C3 C4 H4 120.7 . . ? C5 C4 C3 118.5(5) . . ? C5 C4 H4 120.7 . . ? C4 C5 H5 119.3 . . ? C4 C5 C6 121.4(5) . . ? C6 C5 H5 119.3 . . ? C5 C6 H6 119.2 . . ? C7 C6 C5 121.5(5) . . ? C7 C6 H6 119.2 . . ? C6 C7 H7 121.4 . . ? C6 C7 C8 117.1(5) . . ? C8 C7 H7 121.4 . . ? N1 C8 C3 107.5(4) . . ? C7 C8 N1 130.1(4) . . ? C7 C8 C3 122.3(4) . . ? N1 C9 H9A 109.3 . . ? N1 C9 H9B 109.3 . . ? N1 C9 C10 111.5(4) . . ? H9A C9 H9B 108.0 . . ? C10 C9 H9A 109.3 . . ? C10 C9 H9B 109.3 . . ? N2 C10 C9 112.6(4) . . ? N2 C10 H10A 109.1 . . ? N2 C10 H10B 109.1 . . ? C9 C10 H10A 109.1 . . ? C9 C10 H10B 109.1 . . ? H10A C10 H10B 107.8 . . ? N3 C16 C2 123.4(4) . . ? N3 C16 H16 118.3 . . ? C2 C16 H16 118.3 . . ? C18 C17 N3 120.3(4) . . ? C22 C17 N3 118.6(3) . . ? C22 C17 C18 121.1(4) . . ? C17 C18 C23 122.9(4) . . ? C19 C18 C17 118.0(4) . . ? C19 C18 C23 119.0(4) . . ? C18 C19 H19 119.1 . . ? C20 C19 C18 121.8(4) . . ? C20 C19 H19 119.1 . . ? C19 C20 H20 120.1 . . ? C19 C20 C21 119.9(4) . . ? C21 C20 H20 120.1 . . ? C20 C21 H21 119.5 . . ? C20 C21 C22 121.1(5) . . ? C22 C21 H21 119.5 . . ? C17 C22 C26 121.6(4) . . ? C21 C22 C17 118.1(4) . . ? C21 C22 C26 119.9(4) . . ? C18 C23 H23 107.9 . . ? C18 C23 C24 111.9(5) . . ? C18 C23 C25 112.0(5) . . ? C24 C23 H23 107.9 . . ? C25 C23 H23 107.9 . . ? C25 C23 C24 109.1(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 . . ? 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 . . ? C22 C26 H26 108.1 . . ? C22 C26 C27 108.2(4) . . ? C22 C26 C28 113.9(4) . . ? C27 C26 H26 108.1 . . ? C28 C26 H26 108.1 . . ? C28 C26 C27 110.2(4) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N4 C29 Dy1 146.2(3) . . ? N4 C29 C30 104.8(3) . . ? C30 C29 Dy1 109.0(3) . . ? C29 C30 C31 110.0(4) . . ? C29 C30 C44 123.0(4) . . ? C44 C30 C31 126.9(4) . . ? C32 C31 C30 135.2(4) . . ? C32 C31 C36 119.0(4) . . ? C36 C31 C30 105.8(4) . . ? C31 C32 H32 120.8 . . ? C33 C32 C31 118.4(5) . . ? C33 C32 H32 120.8 . . ? C32 C33 H33 119.1 . . ? C34 C33 C32 121.8(5) . . ? C34 C33 H33 119.1 . . ? C33 C34 H34 119.3 . . ? C33 C34 C35 121.3(5) . . ? C35 C34 H34 119.3 . . ? C34 C35 H35 121.5 . . ? C36 C35 C34 117.0(5) . . ? C36 C35 H35 121.5 . . ? N4 C36 C31 107.2(4) . . ? C35 C36 N4 130.4(4) . . ? C35 C36 C31 122.4(4) . . ? N4 C37 H37A 109.4 . . ? N4 C37 H37B 109.4 . . ? N4 C37 C38 111.0(3) . . ? H37A C37 H37B 108.0 . . ? C38 C37 H37A 109.4 . . ? C38 C37 H37B 109.4 . . ? N5 C38 C37 114.2(4) . . ? N5 C38 H38A 108.7 . . ? N5 C38 H38B 108.7 . . ? C37 C38 H38A 108.7 . . ? C37 C38 H38B 108.7 . . ? H38A C38 H38B 107.6 . . ? N6 C44 C30 122.5(4) . . ? N6 C44 H44 118.8 . . ? C30 C44 H44 118.8 . . ? C46 C45 N6 118.5(3) . . ? C46 C45 C50 121.3(4) . . ? C50 C45 N6 120.1(4) . . ? C45 C46 C51 121.1(3) . . ? C47 C46 C45 118.1(4) . . ? C47 C46 C51 120.6(4) . . ? C46 C47 H47 119.2 . . ? C48 C47 C46 121.5(4) . . ? C48 C47 H47 119.2 . . ? C47 C48 H48 120.0 . . ? C49 C48 C47 119.9(4) . . ? C49 C48 H48 120.0 . . ? C48 C49 H49 118.8 . . ? C48 C49 C50 122.3(4) . . ? C50 C49 H49 118.8 . . ? C45 C50 C54 122.6(4) . . ? C49 C50 C45 116.8(4) . . ? C49 C50 C54 120.5(4) . . ? C46 C51 H51 107.8 . . ? C46 C51 C52 109.7(3) . . ? C46 C51 C53 114.0(4) . . ? C52 C51 H51 107.8 . . ? C53 C51 H51 107.8 . . ? C53 C51 C52 109.4(4) . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C51 C53 H53A 109.5 . . ? C51 C53 H53B 109.5 . . ? C51 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C50 C54 H54 109.7 . . ? C50 C54 H54A 104.8 . . ? C50 C54 C55 106.4(11) . . ? C50 C54 C56 111.4(10) . . ? C50 C54 C55A 125(2) . . ? C50 C54 C56A 109.5(16) . . ? C55 C54 H54 109.7 . . ? C56 C54 H54 109.7 . . ? C56 C54 C55 110.0(8) . . ? C55A C54 H54A 104.8 . . ? C55A C54 C56A 106.5(14) . . ? C56A C54 H54A 104.8 . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? Dy1 C57 H57B 101.8 . . ? Dy1 C57 H57A 101.8 . . ? Dy1 C57 H57D 99.2 . . ? Dy1 C57 H57C 99.2 . . ? H57B C57 H57A 104.7 . . ? H57D C57 H57C 104.0 . . ? Si1 C57 Dy1 140.8(3) . . ? Si1 C57 H57B 101.8 . . ? Si1 C57 H57A 101.8 . . ? Si1A C57 Dy1 149.9(8) . . ? Si1A C57 H57D 99.2 . . ? Si1A C57 H57C 99.2 . . ? C57 Si1 C58 113.9(3) . . ? C57 Si1 C59 113.4(2) . . ? C57 Si1 C60 112.7(3) . . ? C58 Si1 C59 102.5(3) . . ? C58 Si1 C60 106.6(3) . . ? C59 Si1 C60 106.9(4) . . ? Si1 C58 H58A 109.5 . . ? Si1 C58 H58B 109.5 . . ? Si1 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? Si1 C59 H59A 109.5 . . ? Si1 C59 H59B 109.5 . . ? Si1 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si1 C60 H60A 109.5 . . ? Si1 C60 H60B 109.5 . . ? Si1 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? N5 C39A H39C 109.0 . . ? N5 C39A H39D 109.0 . . ? N5 C39A C40A 113.0(10) . . ? H39C C39A H39D 107.8 . . ? C40A C39A H39C 109.0 . . ? C40A C39A H39D 109.0 . . ? C39A C40A H40C 109.4 . . ? C39A C40A H40D 109.4 . . ? C39A C40A C41A 111.4(10) . . ? H40C C40A H40D 108.0 . . ? C41A C40A H40C 109.4 . . ? C41A C40A H40D 109.4 . . ? C40A C41A H41C 109.3 . . ? C40A C41A H41D 109.3 . . ? H41C C41A H41D 108.0 . . ? C42A C41A C40A 111.6(10) . . ? C42A C41A H41C 109.3 . . ? C42A C41A H41D 109.3 . . ? C41A C42A H42C 109.4 . . ? C41A C42A H42D 109.4 . . ? C41A C42A C43A 111.0(9) . . ? H42C C42A H42D 108.0 . . ? C43A C42A H42C 109.4 . . ? C43A C42A H42D 109.4 . . ? N5 C43A C42A 109.8(9) . . ? N5 C43A H43C 109.7 . . ? N5 C43A H43D 109.7 . . ? C42A C43A H43C 109.7 . . ? C42A C43A H43D 109.7 . . ? H43C C43A H43D 108.2 . . ? C57 Si1A C58A 113.5(12) . . ? C57 Si1A C59A 113.6(12) . . ? C57 Si1A C60A 113.4(12) . . ? C58A Si1A C59A 97.5(18) . . ? C58A Si1A C60A 110(2) . . ? C60A Si1A C59A 108(2) . . ? Si1A C58A H58D 109.4 . . ? Si1A C58A H58E 109.2 . . ? Si1A C58A H58F 109.8 . . ? H58D C58A H58E 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? Si1A C59A H59D 109.3 . . ? Si1A C59A H59E 109.9 . . ? Si1A C59A H59F 109.2 . . ? H59D C59A H59E 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? Si1A C60A H60D 109.5 . . ? Si1A C60A H60E 109.5 . . ? Si1A C60A H60F 109.5 . . ? H60D C60A H60E 109.5 . . ? H60D C60A H60F 109.5 . . ? H60E C60A H60F 109.5 . . ? N2 C11A H11C 109.4 . . ? N2 C11A H11D 109.4 . . ? N2 C11A C12A 111.1(11) . . ? H11C C11A H11D 108.0 . . ? C12A C11A H11C 109.4 . . ? C12A C11A H11D 109.4 . . ? C11A C12A H12C 109.3 . . ? C11A C12A H12D 109.3 . . ? H12C C12A H12D 107.9 . . ? C13A C12A C11A 111.7(12) . . ? C13A C12A H12C 109.3 . . ? C13A C12A H12D 109.3 . . ? C12A C13A H13C 109.8 . . ? C12A C13A H13D 109.8 . . ? C12A C13A C14A 109.2(12) . . ? H13C C13A H13D 108.3 . . ? C14A C13A H13C 109.8 . . ? C14A C13A H13D 109.8 . . ? C13A C14A H14C 109.9 . . ? C13A C14A H14D 109.9 . . ? H14C C14A H14D 108.3 . . ? C15A C14A C13A 109.0(12) . . ? C15A C14A H14C 109.9 . . ? C15A C14A H14D 109.9 . . ? N2 C15A H15C 109.0 . . ? N2 C15A H15D 109.0 . . ? C14A C15A N2 113.1(9) . . ? C14A C15A H15C 109.0 . . ? C14A C15A H15D 109.0 . . ? H15C C15A H15D 107.8 . . ? C54 C55A H55D 109.5 . . ? C54 C55A H55E 109.5 . . ? C54 C55A H55F 109.5 . . ? H55D C55A H55E 109.5 . . ? H55D C55A H55F 109.5 . . ? H55E C55A H55F 109.5 . . ? C54 C56A H56D 109.5 . . ? C54 C56A H56E 109.5 . . ? C54 C56A H56F 109.5 . . ? H56D C56A H56E 109.5 . . ? H56D C56A H56F 109.5 . . ? H56E C56A H56F 109.5 . . ? O1 C61A H61C 111.0 . . ? O1 C61A H61D 111.0 . . ? O1 C61A C62A 103.8(8) . . ? H61C C61A H61D 109.0 . . ? C62A C61A H61C 111.0 . . ? C62A C61A H61D 111.0 . . ? C61A C62A H62C 112.1 . . ? C61A C62A H62D 112.1 . . ? C61A C62A C63A 98.2(8) . . ? H62C C62A H62D 109.8 . . ? C63A C62A H62C 112.1 . . ? C63A C62A H62D 112.1 . . ? C62A C63A H63C 111.3 . . ? C62A C63A H63D 111.3 . . ? H63C C63A H63D 109.2 . . ? C64A C63A C62A 102.5(7) . . ? C64A C63A H63C 111.3 . . ? C64A C63A H63D 111.3 . . ? O1 C64A C63A 105.2(6) . . ? O1 C64A H64C 110.7 . . ? O1 C64A H64D 110.7 . . ? C63A C64A H64C 110.7 . . ? C63A C64A H64D 110.7 . . ? H64C C64A H64D 108.8 . . ? 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 Dy1 O1 C61 C62 -165.7(17) . . . . ? Dy1 O1 C64 C63 127.3(18) . . . . ? Dy1 O1 C61A C62A -125.8(7) . . . . ? Dy1 O1 C64A C63A 154.8(6) . . . . ? Dy1 N3 C16 C2 1.7(5) . . . . ? Dy1 N3 C17 C18 97.3(4) . . . . ? Dy1 N3 C17 C22 -80.9(4) . . . . ? Dy1 N6 C44 C30 4.5(5) . . . . ? Dy1 N6 C45 C46 -83.1(4) . . . . ? Dy1 N6 C45 C50 93.9(4) . . . . ? Dy1 C1 C2 C3 -178.5(2) . . . . ? Dy1 C1 C2 C16 -2.2(5) . . . . ? Dy1 C29 C30 C31 178.9(3) . . . . ? Dy1 C29 C30 C44 -5.2(5) . . . . ? Dy1 C57 Si1 C58 -57.9(5) . . . . ? Dy1 C57 Si1 C59 58.9(4) . . . . ? Dy1 C57 Si1 C60 -179.5(4) . . . . ? Dy1 C57 Si1A C58A -89(3) . . . . ? Dy1 C57 Si1A C59A 21(3) . . . . ? Dy1 C57 Si1A C60A 145(3) . . . . ? O1 C61 C62 C63 52(3) . . . . ? O1 C61A C62A C63A -43.0(14) . . . . ? C61 O1 C64 C63 -6(3) . . . . ? C61 C62 C63 C64 -52(3) . . . . ? C62 C63 C64 O1 38(3) . . . . ? C64 O1 C61 C62 -29(3) . . . . ? N1 C1 C2 C3 -0.3(4) . . . . ? N1 C1 C2 C16 176.0(3) . . . . ? N1 C9 C10 N2 179.3(4) . . . . ? N2 C11 C12 C13 -51.5(16) . . . . ? N2 C11A C12A C13A -62.2(19) . . . . ? C11 N2 C15 C14 -53.6(14) . . . . ? C11 N2 C10 C9 148.8(8) . . . . ? C11 C12 C13 C14 59.5(16) . . . . ? C12 C13 C14 C15 -64.1(16) . . . . ? C13 C14 C15 N2 63.0(16) . . . . ? C15 N2 C11 C12 49.4(15) . . . . ? C15 N2 C10 C9 -75.4(10) . . . . ? N3 C17 C18 C19 -177.8(4) . . . . ? N3 C17 C18 C23 4.6(6) . . . . ? N3 C17 C22 C21 176.4(3) . . . . ? N3 C17 C22 C26 -10.6(5) . . . . ? N4 C29 C30 C31 0.1(4) . . . . ? N4 C29 C30 C44 175.9(3) . . . . ? N4 C37 C38 N5 170.4(4) . . . . ? N5 C39 C40 C41 -60.7(18) . . . . ? N5 C39A C40A C41A -52.3(16) . . . . ? C39 N5 C43 C42 -61.1(15) . . . . ? C39 N5 C38 C37 68.7(12) . . . . ? C39 C40 C41 C42 57(2) . . . . ? C40 C41 C42 C43 -54.4(19) . . . . ? C41 C42 C43 N5 56.6(17) . . . . ? C43 N5 C39 C40 62.7(16) . . . . ? C43 N5 C38 C37 -171.0(10) . . . . ? N6 C45 C46 C47 176.3(4) . . . . ? N6 C45 C46 C51 -9.5(6) . . . . ? N6 C45 C50 C49 -175.6(4) . . . . ? N6 C45 C50 C54 7.6(6) . . . . ? C1 N1 C8 C3 -0.1(5) . . . . ? C1 N1 C8 C7 -179.1(4) . . . . ? C1 N1 C9 C10 -92.0(5) . . . . ? C1 C2 C3 C4 178.1(5) . . . . ? C1 C2 C3 C8 0.3(4) . . . . ? C1 C2 C16 N3 0.3(6) . . . . ? C2 C3 C4 C5 -179.0(5) . . . . ? C2 C3 C8 N1 -0.1(4) . . . . ? C2 C3 C8 C7 179.0(4) . . . . ? C3 C2 C16 N3 175.8(4) . . . . ? C3 C4 C5 C6 1.0(8) . . . . ? C4 C3 C8 N1 -178.3(4) . . . . ? C4 C3 C8 C7 0.7(6) . . . . ? C4 C5 C6 C7 0.2(9) . . . . ? C5 C6 C7 C8 -0.9(8) . . . . ? C6 C7 C8 N1 179.3(5) . . . . ? C6 C7 C8 C3 0.4(7) . . . . ? C8 N1 C1 Dy1 177.6(3) . . . . ? C8 N1 C1 C2 0.3(4) . . . . ? C8 N1 C9 C10 85.2(5) . . . . ? C8 C3 C4 C5 -1.4(7) . . . . ? C9 N1 C1 Dy1 -4.9(7) . . . . ? C9 N1 C1 C2 177.8(4) . . . . ? C9 N1 C8 C3 -177.7(4) . . . . ? C9 N1 C8 C7 3.4(7) . . . . ? C10 N2 C11 C12 -172.5(9) . . . . ? C10 N2 C15 C14 172.6(8) . . . . ? C10 N2 C11A C12A -175.9(9) . . . . ? C10 N2 C15A C14A 169.6(10) . . . . ? C16 N3 C17 C18 -83.2(5) . . . . ? C16 N3 C17 C22 98.6(4) . . . . ? C16 C2 C3 C4 2.0(8) . . . . ? C16 C2 C3 C8 -175.8(4) . . . . ? C17 N3 C16 C2 -177.9(4) . . . . ? C17 C18 C19 C20 1.1(7) . . . . ? C17 C18 C23 C24 -138.1(5) . . . . ? C17 C18 C23 C25 99.1(5) . . . . ? C17 C22 C26 C27 -86.8(5) . . . . ? C17 C22 C26 C28 150.3(4) . . . . ? C18 C17 C22 C21 -1.7(6) . . . . ? C18 C17 C22 C26 171.3(4) . . . . ? C18 C19 C20 C21 -1.1(7) . . . . ? C19 C18 C23 C24 44.3(6) . . . . ? C19 C18 C23 C25 -78.5(6) . . . . ? C19 C20 C21 C22 -0.4(7) . . . . ? C20 C21 C22 C17 1.8(6) . . . . ? C20 C21 C22 C26 -171.3(4) . . . . ? C21 C22 C26 C27 86.1(5) . . . . ? C21 C22 C26 C28 -36.8(5) . . . . ? C22 C17 C18 C19 0.3(6) . . . . ? C22 C17 C18 C23 -177.3(4) . . . . ? C23 C18 C19 C20 178.9(4) . . . . ? C29 N4 C36 C31 -0.2(4) . . . . ? C29 N4 C36 C35 179.9(4) . . . . ? C29 N4 C37 C38 -91.4(5) . . . . ? C29 C30 C31 C32 177.1(5) . . . . ? C29 C30 C31 C36 -0.2(4) . . . . ? C29 C30 C44 N6 0.7(6) . . . . ? C30 C31 C32 C33 -178.1(5) . . . . ? C30 C31 C36 N4 0.3(4) . . . . ? C30 C31 C36 C35 -179.9(4) . . . . ? C31 C30 C44 N6 175.7(4) . . . . ? C31 C32 C33 C34 -0.3(8) . . . . ? C32 C31 C36 N4 -177.6(4) . . . . ? C32 C31 C36 C35 2.3(6) . . . . ? C32 C33 C34 C35 0.4(8) . . . . ? C33 C34 C35 C36 0.7(7) . . . . ? C34 C35 C36 N4 177.7(4) . . . . ? C34 C35 C36 C31 -2.1(7) . . . . ? C36 N4 C29 Dy1 -178.0(4) . . . . ? C36 N4 C29 C30 0.1(4) . . . . ? C36 N4 C37 C38 85.5(5) . . . . ? C36 C31 C32 C33 -1.0(7) . . . . ? C37 N4 C29 Dy1 -0.8(7) . . . . ? C37 N4 C29 C30 177.3(3) . . . . ? C37 N4 C36 C31 -177.4(3) . . . . ? C37 N4 C36 C35 2.8(7) . . . . ? C38 N5 C39 C40 -177.2(10) . . . . ? C38 N5 C43 C42 179.9(9) . . . . ? C38 N5 C39A C40A -178.7(8) . . . . ? C38 N5 C43A C42A 175.0(8) . . . . ? C44 N6 C45 C46 99.1(4) . . . . ? C44 N6 C45 C50 -83.9(5) . . . . ? C44 C30 C31 C32 1.5(8) . . . . ? C44 C30 C31 C36 -175.8(4) . . . . ? C45 N6 C44 C30 -177.3(3) . . . . ? C45 C46 C47 C48 -0.3(7) . . . . ? C45 C46 C51 C52 -82.2(5) . . . . ? C45 C46 C51 C53 154.7(4) . . . . ? C45 C50 C54 C55 -137.7(11) . . . . ? C45 C50 C54 C56 102.4(12) . . . . ? C45 C50 C54 C55A -149.0(17) . . . . ? C45 C50 C54 C56A 83.3(19) . . . . ? C46 C45 C50 C49 1.3(6) . . . . ? C46 C45 C50 C54 -175.4(4) . . . . ? C46 C47 C48 C49 0.6(8) . . . . ? C47 C46 C51 C52 91.8(5) . . . . ? C47 C46 C51 C53 -31.3(6) . . . . ? C47 C48 C49 C50 0.1(8) . . . . ? C48 C49 C50 C45 -1.0(7) . . . . ? C48 C49 C50 C54 175.8(5) . . . . ? C49 C50 C54 C55 45.7(11) . . . . ? C49 C50 C54 C56 -74.2(13) . . . . ? C49 C50 C54 C55A 34.4(18) . . . . ? C49 C50 C54 C56A -93.3(19) . . . . ? C50 C45 C46 C47 -0.7(6) . . . . ? C50 C45 C46 C51 173.5(4) . . . . ? C51 C46 C47 C48 -174.5(4) . . . . ? C39A N5 C38 C37 84.5(9) . . . . ? C39A N5 C43A C42A -61.6(12) . . . . ? C39A C40A C41A C42A 48.5(17) . . . . ? C40A C41A C42A C43A -52.6(16) . . . . ? C41A C42A C43A N5 59.1(14) . . . . ? C43A N5 C38 C37 -153.3(9) . . . . ? C43A N5 C39A C40A 58.9(13) . . . . ? C11A N2 C10 C9 100.3(11) . . . . ? C11A N2 C15A C14A -57.2(14) . . . . ? C11A C12A C13A C14A 56(2) . . . . ? C12A C13A C14A C15A -52(2) . . . . ? C13A C14A C15A N2 51.4(17) . . . . ? C15A N2 C10 C9 -132.2(7) . . . . ? C15A N2 C11A C12A 59.0(15) . . . . ? C61A O1 C64A C63A -1.7(13) . . . . ? C61A C62A C63A C64A 41.5(13) . . . . ? C62A C63A C64A O1 -25.7(12) . . . . ? C64A O1 C61A C62A 29.4(15) . . . . ? _shelx_res_file ; TITL 210812e_0m_a.res in P2(1)/c 2e.res created by SHELXL-2018/3 at 20:04:36 on 16-Apr-2024 REM Old TITL 210812e_0m in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.128, Rweak 0.011, Alpha 0.030, Orientation as input REM Formula found by SHELXT: C59 Er N6 O3 Si CELL 0.71073 16.5978 19.4763 19.3255 90 94.72 90 ZERR 4 0.0026 0.003 0.003 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Dy N O Si UNIT 256 364 4 24 4 4 SADI N2 C11 N2 C11A N2 C15A N2 C15 N2 C10 SADI Si1 C57 Si1A C57 Si1A C59A Si1 C58 Si1A C60A Si1 C60 Si1 C59 Si1A C58A SADI C57 C58A C57 C59A C57 C60A SIMU 0.01 0.02 2 C57 > C60 Si1A C58A > C60A SADI C12 C11 C12A C11A C13 C12 C13A C12A C14 C13 C14A C13A C15A C14A C15 C14 SIMU 0.01 0.02 2 N2 > C15 C11A > C15A SADI O1 C61 O1 C61A O1 C64A O1 C64 SADI C62 C61 C62A C61A C64A C63A C64 C63 C63A C62A C63 C62 SIMU 0.01 0.02 2 O1 > C64 C61A > C64A SADI C56 C54 C56A C54 C55 C54 C55A C54 SIMU 0.01 0.02 2 C54 C55 C56 C55A C56A SADI N5 C43A N5 C43 N5 C39A N5 C39 N5 C38 SADI C43A C42A C43 C42 C42 C41 C42A C41A C41 C40 C41A C40A C40 C39 C40A C39A SIMU 0.01 0.02 2 N5 C39 C40 C41 C42 C43 C39A C40A C41A C42A C43A L.S. 10 PLAN 2 SIZE 0.19 0.2 0.21 TEMP 26.85 CONF LIST 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.038600 3.934200 FVAR 0.05212 0.53668 0.28578 0.63220 0.93243 0.45279 DY1 3 0.253214 0.569089 0.282904 11.00000 0.04326 0.03860 = 0.04343 0.00082 0.00850 0.00369 SAME 0.02 0.04 O1 C61A > C64A O1 5 0.336276 0.476216 0.251077 11.00000 0.06902 0.06653 = 0.09808 0.00315 0.02960 0.01442 PART 1 C61 1 0.398291 0.453194 0.304592 31.00000 0.08511 0.08736 = 0.13015 0.00062 0.01677 0.02674 AFIX 23 H61A 2 0.374474 0.426778 0.340258 31.00000 -1.20000 H61B 2 0.427399 0.491906 0.326052 31.00000 -1.20000 AFIX 0 C62 1 0.454692 0.407965 0.263732 31.00000 0.09328 0.09938 = 0.14265 -0.00194 0.02654 0.02423 AFIX 23 H62A 2 0.428058 0.366809 0.245140 31.00000 -1.20000 H62B 2 0.504358 0.395927 0.291009 31.00000 -1.20000 AFIX 0 C63 1 0.468477 0.462404 0.205892 31.00000 0.09422 0.10052 = 0.13182 -0.00534 0.03700 0.02021 AFIX 23 H63A 2 0.497737 0.502483 0.224102 31.00000 -1.20000 H63B 2 0.495233 0.443038 0.167610 31.00000 -1.20000 AFIX 0 C64 1 0.378467 0.477451 0.186331 31.00000 0.09050 0.09000 = 0.11392 -0.00381 0.04196 0.01525 AFIX 23 H64A 2 0.372266 0.522100 0.164298 31.00000 -1.20000 H64B 2 0.355741 0.443015 0.154123 31.00000 -1.20000 AFIX 0 PART 0 N1 4 0.298952 0.555017 0.468673 11.00000 0.04914 0.05192 = 0.05178 -0.00260 0.00186 -0.00401 SAME 0.02 0.04 N2 C11A > C15A N2 4 0.495268 0.649320 0.488262 11.00000 0.04912 0.07559 = 0.16121 0.00102 0.00259 -0.00849 PART 1 C11 1 0.573050 0.625576 0.524223 21.00000 0.07522 0.09661 = 0.14637 -0.00072 -0.01045 -0.01652 AFIX 23 H11A 2 0.599287 0.594602 0.493820 21.00000 -1.20000 H11B 2 0.561885 0.600101 0.565492 21.00000 -1.20000 AFIX 0 C12 1 0.630559 0.684572 0.545059 21.00000 0.07971 0.11054 = 0.15211 -0.01165 -0.00878 -0.01729 AFIX 23 H12A 2 0.682954 0.666600 0.562179 21.00000 -1.20000 H12B 2 0.609327 0.711449 0.581708 21.00000 -1.20000 AFIX 0 C13 1 0.639126 0.729702 0.481230 21.00000 0.07844 0.10829 = 0.16251 -0.00879 0.00475 -0.02952 AFIX 23 H13A 2 0.674784 0.768199 0.492834 21.00000 -1.20000 H13B 2 0.660793 0.703398 0.444386 21.00000 -1.20000 AFIX 0 C14 1 0.555034 0.754358 0.459255 21.00000 0.09058 0.10795 = 0.17265 0.00930 -0.00856 -0.03400 AFIX 23 H14A 2 0.556440 0.786401 0.420948 21.00000 -1.20000 H14B 2 0.532570 0.777803 0.497559 21.00000 -1.20000 AFIX 0 C15 1 0.502830 0.692761 0.437035 21.00000 0.08308 0.10452 = 0.15506 0.01843 -0.01949 -0.02628 AFIX 23 H15A 2 0.449635 0.708682 0.419538 21.00000 -1.20000 H15B 2 0.526656 0.669139 0.399519 21.00000 -1.20000 AFIX 0 PART 0 N3 4 0.163116 0.461597 0.301114 11.00000 0.04389 0.04373 = 0.04784 0.00004 0.00577 0.00031 N4 4 0.118424 0.581694 0.122871 11.00000 0.05506 0.04979 = 0.04791 0.00137 0.01266 0.00006 SAME 0.02 0.04 N5 C39A > C43A N5 4 0.242870 0.477448 0.007609 11.00000 0.07228 0.05614 = 0.06590 -0.00650 0.01775 0.00244 PART 1 C39 1 0.181817 0.447043 -0.042254 61.00000 0.08020 0.07070 = 0.08017 -0.02334 0.01541 0.00770 AFIX 23 H39A 2 0.167023 0.479534 -0.079171 61.00000 -1.20000 H39B 2 0.133675 0.435985 -0.019253 61.00000 -1.20000 AFIX 0 C40 1 0.215985 0.382427 -0.072329 61.00000 0.08710 0.07929 = 0.09404 -0.02976 0.01968 0.00649 AFIX 23 H40A 2 0.175561 0.361316 -0.104673 61.00000 -1.20000 H40B 2 0.230415 0.349863 -0.035396 61.00000 -1.20000 AFIX 0 C41 1 0.290542 0.400474 -0.109665 61.00000 0.08490 0.09040 = 0.09724 -0.02935 0.01629 0.00959 AFIX 23 H41A 2 0.313833 0.358958 -0.127287 61.00000 -1.20000 H41B 2 0.275271 0.430296 -0.148760 61.00000 -1.20000 AFIX 0 C42 1 0.352591 0.436387 -0.059989 61.00000 0.08131 0.08976 = 0.09142 -0.01955 0.02078 0.00834 AFIX 23 H42A 2 0.372738 0.404711 -0.023883 61.00000 -1.20000 H42B 2 0.397884 0.451328 -0.084889 61.00000 -1.20000 AFIX 0 C43 1 0.314114 0.497957 -0.027567 61.00000 0.07996 0.07732 = 0.07969 -0.01590 0.02144 0.00024 AFIX 23 H43A 2 0.353260 0.519476 0.005635 61.00000 -1.20000 H43B 2 0.298334 0.531331 -0.063403 61.00000 -1.20000 AFIX 0 PART 0 N6 4 0.182635 0.672757 0.317234 11.00000 0.04969 0.04251 = 0.04846 -0.00017 0.01561 0.00080 C1 1 0.264532 0.534668 0.405527 11.00000 0.04540 0.04105 = 0.05072 -0.00205 0.00410 0.00003 C2 1 0.219397 0.475449 0.418274 11.00000 0.04824 0.04387 = 0.04618 0.00222 0.00323 0.00703 C3 1 0.227748 0.460010 0.491404 11.00000 0.04539 0.05495 = 0.05096 0.00538 0.00437 0.00511 C4 1 0.196489 0.410122 0.534184 11.00000 0.05916 0.07658 = 0.06063 0.01401 0.00674 0.00173 AFIX 43 H4 2 0.161845 0.376137 0.515504 11.00000 -1.20000 AFIX 0 C5 1 0.218337 0.412594 0.604787 11.00000 0.07974 0.10406 = 0.06308 0.03090 0.01132 0.00284 AFIX 43 H5 2 0.198682 0.379362 0.633583 11.00000 -1.20000 AFIX 0 C6 1 0.268998 0.463654 0.633552 11.00000 0.08659 0.13527 = 0.04761 0.01291 -0.00088 0.00417 AFIX 43 H6 2 0.282649 0.463785 0.681200 11.00000 -1.20000 AFIX 0 C7 1 0.299681 0.514419 0.592894 11.00000 0.06801 0.09783 = 0.05193 -0.00628 -0.00539 -0.00114 AFIX 43 H7 2 0.333012 0.548951 0.612299 11.00000 -1.20000 AFIX 0 C8 1 0.278454 0.511500 0.521711 11.00000 0.04329 0.06479 = 0.05082 -0.00279 -0.00001 0.00658 C9 1 0.353490 0.613398 0.479676 11.00000 0.05822 0.05703 = 0.06576 -0.00927 -0.00473 -0.00631 AFIX 23 H9A 2 0.345701 0.634357 0.524167 11.00000 -1.20000 H9B 2 0.340632 0.647418 0.443800 11.00000 -1.20000 AFIX 0 C10 1 0.439820 0.592139 0.478245 11.00000 0.05185 0.06135 = 0.12836 -0.00124 -0.00057 -0.00316 AFIX 23 H10A 2 0.452542 0.558385 0.514408 11.00000 -1.20000 H10B 2 0.447163 0.570554 0.433969 11.00000 -1.20000 AFIX 0 C16 1 0.170237 0.441399 0.365142 11.00000 0.04988 0.03933 = 0.04950 0.00183 0.01093 -0.00081 AFIX 43 H16 2 0.141728 0.402615 0.377005 11.00000 -1.20000 AFIX 0 C17 1 0.108641 0.423281 0.252945 11.00000 0.05747 0.04116 = 0.04074 0.00162 0.01013 -0.01242 C18 1 0.134907 0.362767 0.222249 11.00000 0.06132 0.05255 = 0.05489 -0.00820 0.01284 -0.00764 C19 1 0.081274 0.329311 0.174640 11.00000 0.07955 0.05920 = 0.05965 -0.01130 0.00769 -0.00869 AFIX 43 H19 2 0.097327 0.288742 0.154434 11.00000 -1.20000 AFIX 0 C20 1 0.005691 0.354360 0.156724 11.00000 0.08533 0.06966 = 0.05368 -0.01471 0.00019 -0.02238 AFIX 43 H20 2 -0.028735 0.331371 0.124112 11.00000 -1.20000 AFIX 0 C21 1 -0.019592 0.413812 0.187039 11.00000 0.05905 0.07187 = 0.05545 -0.00111 -0.00383 -0.00967 AFIX 43 H21 2 -0.071078 0.430774 0.174373 11.00000 -1.20000 AFIX 0 C22 1 0.030810 0.448968 0.236428 11.00000 0.05027 0.05102 = 0.04411 0.00084 0.00423 -0.00602 C23 1 0.217088 0.331556 0.240751 11.00000 0.07303 0.05580 = 0.09742 -0.02072 0.01434 -0.00089 AFIX 13 H23 2 0.252013 0.367311 0.262697 11.00000 -1.20000 AFIX 0 C24 1 0.256440 0.305813 0.176023 11.00000 0.09775 0.11465 = 0.14617 -0.04448 0.04368 0.01478 AFIX 137 H24A 2 0.228032 0.265979 0.157742 11.00000 -1.50000 H24B 2 0.311910 0.294131 0.188588 11.00000 -1.50000 H24C 2 0.253880 0.341300 0.141436 11.00000 -1.50000 AFIX 0 C25 1 0.213428 0.272548 0.292226 11.00000 0.12544 0.08490 = 0.13486 0.01902 -0.00798 0.02244 AFIX 137 H25A 2 0.192585 0.289044 0.334031 11.00000 -1.50000 H25B 2 0.266739 0.254298 0.302863 11.00000 -1.50000 H25C 2 0.178656 0.237143 0.272200 11.00000 -1.50000 AFIX 0 C26 1 -0.002311 0.508115 0.276223 11.00000 0.04737 0.05746 = 0.05775 0.00005 0.00852 0.00152 AFIX 13 H26 2 0.043079 0.537542 0.292944 11.00000 -1.20000 AFIX 0 C27 1 -0.040474 0.478612 0.339742 11.00000 0.08884 0.08007 = 0.06294 0.00270 0.02479 0.00824 AFIX 137 H27A 2 -0.082686 0.447031 0.324547 11.00000 -1.50000 H27B 2 -0.062681 0.515332 0.365318 11.00000 -1.50000 H27C 2 0.000129 0.455061 0.369003 11.00000 -1.50000 AFIX 0 C28 1 -0.063961 0.552422 0.232925 11.00000 0.06935 0.07367 = 0.07453 0.00944 0.00832 0.00789 AFIX 137 H28A 2 -0.042327 0.564974 0.190129 11.00000 -1.50000 H28B 2 -0.075120 0.593161 0.258420 11.00000 -1.50000 H28C 2 -0.113037 0.526874 0.223117 11.00000 -1.50000 AFIX 0 C29 1 0.153468 0.599545 0.187339 11.00000 0.05408 0.05020 = 0.04364 0.00494 0.01392 -0.00493 C30 1 0.116694 0.662322 0.202998 11.00000 0.05022 0.04679 = 0.04379 0.00574 0.01134 0.00494 C31 1 0.058911 0.681869 0.146980 11.00000 0.05326 0.05827 = 0.04518 0.01279 0.01492 0.00876 C32 1 0.003865 0.735905 0.135035 11.00000 0.07367 0.07516 = 0.06202 0.01490 0.01817 0.01768 AFIX 43 H32 2 0.000267 0.770606 0.167694 11.00000 -1.20000 AFIX 0 C33 1 -0.044759 0.736452 0.073860 11.00000 0.07609 0.10454 = 0.07179 0.03013 0.01121 0.02870 AFIX 43 H33 2 -0.081678 0.772012 0.065516 11.00000 -1.20000 AFIX 0 C34 1 -0.040267 0.685896 0.024750 11.00000 0.06178 0.11454 = 0.06047 0.02275 -0.00365 0.00694 AFIX 43 H34 2 -0.073885 0.688168 -0.016130 11.00000 -1.20000 AFIX 0 C35 1 0.013596 0.631322 0.034941 11.00000 0.06560 0.08971 = 0.05095 0.01014 0.00472 -0.00514 AFIX 43 H35 2 0.017189 0.597313 0.001556 11.00000 -1.20000 AFIX 0 C36 1 0.061476 0.629983 0.096917 11.00000 0.05181 0.06773 = 0.04540 0.01183 0.01078 -0.00131 C37 1 0.141517 0.520965 0.085145 11.00000 0.06233 0.05268 = 0.05078 -0.00525 0.01124 -0.00666 AFIX 23 H37A 2 0.094675 0.503234 0.057493 11.00000 -1.20000 H37B 2 0.160445 0.485658 0.117957 11.00000 -1.20000 AFIX 0 C38 1 0.207169 0.537569 0.038417 11.00000 0.07726 0.05651 = 0.06421 -0.00574 0.02360 -0.00263 AFIX 23 H38A 2 0.184951 0.567340 0.001387 11.00000 -1.20000 H38B 2 0.249574 0.562803 0.064976 11.00000 -1.20000 AFIX 0 C44 1 0.132437 0.696660 0.267876 11.00000 0.05748 0.03688 = 0.05613 0.00639 0.02016 0.00422 AFIX 43 H44 2 0.105783 0.737709 0.275152 11.00000 -1.20000 AFIX 0 C45 1 0.190902 0.710711 0.382002 11.00000 0.04596 0.03963 = 0.05387 -0.00763 0.00882 0.00479 C46 1 0.148486 0.687661 0.437273 11.00000 0.05043 0.04876 = 0.05091 -0.00480 0.00651 0.00711 C47 1 0.160393 0.721866 0.500313 11.00000 0.07164 0.06890 = 0.05488 -0.01254 0.01074 0.00273 AFIX 43 H47 2 0.132523 0.707366 0.537500 11.00000 -1.20000 AFIX 0 C48 1 0.212215 0.776449 0.509001 11.00000 0.08586 0.07318 = 0.06916 -0.02951 0.00367 0.00019 AFIX 43 H48 2 0.219613 0.798338 0.551821 11.00000 -1.20000 AFIX 0 C49 1 0.252770 0.798567 0.455042 11.00000 0.07105 0.05830 = 0.09626 -0.03186 0.01291 -0.01375 AFIX 43 H49 2 0.287829 0.835651 0.461825 11.00000 -1.20000 AFIX 0 C50 1 0.243683 0.767502 0.389480 11.00000 0.05298 0.05252 = 0.07806 -0.01028 0.01859 0.00002 C51 1 0.085578 0.631775 0.426977 11.00000 0.05780 0.04572 = 0.05073 0.00047 0.01602 0.00419 AFIX 13 H51 2 0.103689 0.599355 0.392708 11.00000 -1.20000 AFIX 0 C52 1 0.005309 0.662653 0.397316 11.00000 0.05852 0.06240 = 0.07260 0.00390 0.00960 -0.00260 AFIX 137 H52A 2 -0.011317 0.697682 0.428061 11.00000 -1.50000 H52B 2 -0.035092 0.627312 0.392665 11.00000 -1.50000 H52C 2 0.011956 0.682347 0.352604 11.00000 -1.50000 AFIX 0 C53 1 0.072172 0.591591 0.492686 11.00000 0.08198 0.06917 = 0.07098 0.01506 0.02185 0.00105 AFIX 137 H53A 2 0.123365 0.576948 0.514464 11.00000 -1.50000 H53B 2 0.039166 0.552143 0.480919 11.00000 -1.50000 H53C 2 0.045538 0.620361 0.524078 11.00000 -1.50000 AFIX 0 SAME 0.02 0.04 C54 C55A C56A C54 1 0.285535 0.796789 0.329593 11.00000 0.07480 0.05571 = 0.11140 -0.01466 0.03927 -0.01260 PART 1 AFIX 13 H54 2 0.285557 0.762737 0.292260 41.00000 -1.20000 AFIX 13 PART 2 H54A 2 0.291545 0.757820 0.298352 -41.00000 -1.20000 AFIX 0 PART 1 C55 1 0.374444 0.812523 0.358351 41.00000 0.08770 0.09082 = 0.12278 -0.01346 0.05564 -0.03950 AFIX 137 H55A 2 0.374963 0.851507 0.388782 41.00000 -1.50000 H55B 2 0.406489 0.822317 0.320393 41.00000 -1.50000 H55C 2 0.396460 0.773402 0.383532 41.00000 -1.50000 AFIX 0 C56 1 0.244171 0.862865 0.301767 41.00000 0.11661 0.04285 = 0.11710 -0.00279 0.03566 -0.01944 AFIX 137 H56A 2 0.190116 0.852561 0.283147 41.00000 -1.50000 H56B 2 0.274113 0.881884 0.265890 41.00000 -1.50000 H56C 2 0.242414 0.895478 0.338860 41.00000 -1.50000 AFIX 0 SAME 0.02 0.04 C57 Si1A C58A > C60A PART 0 C57 1 0.373076 0.633494 0.265334 11.00000 0.05769 0.06233 = 0.08104 -0.00677 0.01811 -0.00422 PART 1 AFIX 23 H57B 2 0.374678 0.666012 0.303440 51.00000 -1.20000 H57A 2 0.415297 0.600541 0.278824 51.00000 -1.20000 AFIX 23 PART 2 H57D 2 0.349116 0.678582 0.257813 -51.00000 -1.20000 H57C 2 0.396810 0.635135 0.312879 -51.00000 -1.20000 AFIX 0 PART 1 SI1 6 0.419616 0.683701 0.197547 51.00000 0.07656 0.08371 = 0.08033 -0.00955 0.02674 -0.02488 C58 1 0.433046 0.634188 0.116597 51.00000 0.14868 0.12131 = 0.11534 -0.03452 0.06671 -0.03644 AFIX 137 H58A 2 0.467266 0.595276 0.127492 51.00000 -1.50000 H58B 2 0.457464 0.663120 0.083962 51.00000 -1.50000 H58C 2 0.381316 0.618703 0.096705 51.00000 -1.50000 AFIX 0 C59 1 0.356813 0.758116 10.164510 51.00000 0.15771 0.11668 = 0.08948 0.02469 0.01536 0.00320 AFIX 137 H59A 2 0.300780 0.745284 0.160855 51.00000 -1.50000 H59B 2 0.372317 0.771318 0.119622 51.00000 -1.50000 H59C 2 0.365048 0.796013 0.196065 51.00000 -1.50000 AFIX 0 C60 1 0.522383 0.718884 0.228455 51.00000 0.09288 0.14959 = 0.13967 0.00835 0.01378 -0.05507 AFIX 137 H60A 2 0.518704 0.743542 0.271092 51.00000 -1.50000 H60B 2 0.540675 0.749323 0.193951 51.00000 -1.50000 H60C 2 0.559999 0.681666 0.236031 51.00000 -1.50000 AFIX 0 PART 2 C39A 1 0.195726 0.455203 -0.055204 -61.00000 0.08086 0.06825 = 0.07693 -0.01587 0.01554 0.00695 AFIX 23 H39C 2 0.193446 0.492306 -0.088791 -61.00000 -1.20000 H39D 2 0.140880 0.445549 -0.044220 -61.00000 -1.20000 AFIX 0 C40A 1 0.230058 0.392069 -0.087488 -61.00000 0.08817 0.07969 = 0.08890 -0.02691 0.02223 0.00743 AFIX 23 H40C 2 0.200163 0.382881 -0.131776 -61.00000 -1.20000 H40D 2 0.223719 0.352823 -0.057513 -61.00000 -1.20000 AFIX 0 C41A 1 0.318975 0.401360 -0.098433 -61.00000 0.08681 0.09005 = 0.09855 -0.03013 0.02060 0.01607 AFIX 23 H41C 2 0.341605 0.357599 -0.110941 -61.00000 -1.20000 H41D 2 0.324232 0.433015 -0.136549 -61.00000 -1.20000 AFIX 0 C42A 1 0.365773 0.428564 -0.034089 -61.00000 0.08188 0.09133 = 0.08960 -0.02098 0.01887 0.01431 AFIX 23 H42C 2 0.420716 0.438835 -0.044368 -61.00000 -1.20000 H42D 2 0.368024 0.393753 0.001915 -61.00000 -1.20000 AFIX 0 C43A 1 0.326783 0.492674 -0.008243 -61.00000 0.08152 0.07481 = 0.08325 -0.01491 0.02104 0.00423 AFIX 23 H43C 2 0.357620 0.509255 0.033222 -61.00000 -1.20000 H43D 2 0.326480 0.528269 -0.043369 -61.00000 -1.20000 AFIX 0 SI1A 6 0.465483 0.645521 0.219670 -51.00000 0.09113 0.09848 = 0.10382 -0.00250 0.01611 -0.01693 C58A 1 0.555840 0.600524 0.262260 -51.00000 0.10301 0.10806 = 0.11663 0.00012 0.01270 -0.00572 AFIX 3 H58D 2 0.541080 0.577564 0.303310 -51.00000 -1.50000 H58E 2 0.597390 0.633634 0.274680 -51.00000 -1.50000 H58F 2 0.575530 0.567494 0.230860 -51.00000 -1.50000 AFIX 0 C59A 1 0.462543 0.600393 0.134143 -51.00000 0.12043 0.11032 = 0.10977 -0.01762 0.04934 -0.02128 AFIX 3 H59D 2 0.516193 0.598213 0.119123 -51.00000 -1.50000 H59E 2 0.427973 0.624813 0.100293 -51.00000 -1.50000 H59F 2 0.442163 0.554703 0.139223 -51.00000 -1.50000 AFIX 0 C60A 1 0.490430 0.737679 0.204952 -51.00000 0.08835 0.11282 = 0.10816 -0.00191 0.01834 -0.03118 AFIX 137 H60D 2 0.441847 0.762341 0.190536 -51.00000 -1.50000 H60E 2 0.527515 0.740842 0.169495 -51.00000 -1.50000 H60F 2 0.514743 0.757189 0.247265 -51.00000 -1.50000 AFIX 0 C11A 1 0.534098 0.660902 0.548520 -21.00000 0.08940 0.11119 = 0.15542 -0.01702 0.00797 -0.02192 AFIX 23 H11C 2 0.569637 0.622508 0.560868 -21.00000 -1.20000 H11D 2 0.495724 0.664789 0.583558 -21.00000 -1.20000 AFIX 0 C12A 1 0.583915 0.726792 0.547314 -21.00000 0.09518 0.11636 = 0.16335 -0.02096 0.00203 -0.03116 AFIX 23 H12C 2 0.548295 0.765085 0.534775 -21.00000 -1.20000 H12D 2 0.609606 0.735481 0.593391 -21.00000 -1.20000 AFIX 0 C13A 1 0.647187 0.722176 0.496871 -21.00000 0.07903 0.10855 = 0.16421 -0.01099 0.00170 -0.02831 AFIX 23 H13C 2 0.686085 0.686821 0.511503 -21.00000 -1.20000 H13D 2 0.675660 0.765565 0.495244 -21.00000 -1.20000 AFIX 0 C14A 1 0.607107 0.704990 0.425210 -21.00000 0.08380 0.11059 = 0.15617 0.00672 0.00400 -0.03605 AFIX 23 H14C 2 0.574684 0.743536 0.407425 -21.00000 -1.20000 H14D 2 0.648075 0.695901 0.393381 -21.00000 -1.20000 AFIX 0 C15A 1 0.554459 0.642804 0.430733 -21.00000 0.07645 0.09672 = 0.14010 0.00244 -0.00989 -0.02957 AFIX 23 H15C 2 0.588590 0.602920 0.440232 -21.00000 -1.20000 H15D 2 0.523635 0.635398 0.386513 -21.00000 -1.20000 AFIX 0 C55A 1 0.370048 0.831811 0.336576 -41.00000 0.08780 0.07007 = 0.13112 -0.00180 0.03640 -0.02580 AFIX 137 H55D 2 0.368092 0.871866 0.365338 -41.00000 -1.50000 H55E 2 0.384795 0.844925 0.291427 -41.00000 -1.50000 H55F 2 0.409412 0.800253 0.357272 -41.00000 -1.50000 AFIX 0 C56A 1 0.227192 0.847428 0.287289 -41.00000 0.10485 0.04412 = 0.13355 0.00686 0.03896 -0.02209 AFIX 137 H56D 2 0.176539 0.824960 0.275035 -41.00000 -1.50000 H56E 2 0.250955 0.861224 0.245834 -41.00000 -1.50000 H56F 2 0.218286 0.887166 0.315044 -41.00000 -1.50000 AFIX 0 C61A 1 0.396981 0.442193 0.297477 -31.00000 0.08462 0.08640 = 0.12718 -0.00412 0.01112 0.02692 AFIX 23 H61C 2 0.382390 0.394706 0.304993 -31.00000 -1.20000 H61D 2 0.403823 0.465473 0.341944 -31.00000 -1.20000 AFIX 0 C62A 1 0.474002 0.446932 0.259179 -31.00000 0.09091 0.10108 = 0.15111 0.00269 0.02504 0.02580 AFIX 23 H62C 2 0.514472 0.413796 0.276329 -31.00000 -1.20000 H62D 2 0.497027 0.492734 0.261278 -31.00000 -1.20000 AFIX 0 C63A 1 0.435761 0.428369 0.184145 -31.00000 0.09354 0.10209 = 0.13437 -0.00778 0.04257 0.01898 AFIX 23 H63C 2 0.470177 0.443311 0.148830 -31.00000 -1.20000 H63D 2 0.426315 0.379384 0.179382 -31.00000 -1.20000 AFIX 0 C64A 1 0.356200 0.468282 0.179558 -31.00000 0.09816 0.08487 = 0.10917 -0.00576 0.04395 0.01147 AFIX 23 H64C 2 0.362635 0.512733 0.158055 -31.00000 -1.20000 H64D 2 0.314122 0.443028 0.152618 -31.00000 -1.20000 AFIX 0 HKLF 4 REM 210812e_0m_a.res in P2(1)/c REM wR2 = 0.1035, GooF = S = 1.002, Restrained GooF = 1.024 for all data REM R1 = 0.0455 for 9332 Fo > 4sig(Fo) and 0.0879 for all 14251 data REM 856 parameters refined using 692 restraints END WGHT 0.0386 3.9346 REM Highest difference peak 2.107, deepest hole -0.632, 1-sigma level 0.073 Q1 1 0.2068 0.5654 0.2987 11.00000 0.05 2.11 Q2 1 0.2548 0.5817 0.2724 11.00000 0.05 0.69 ; _shelx_res_checksum 1025 _shelx_hkl_file ; 1 0 0 31.59 1.68 -1 0 0 32.50 1.68 -2 0 0 247.54 12.86 2 0 0 248.01 12.86 2 0 0 251.19 12.86 3 0 0 1.89 0.20 3 0 0 1.88 0.24 -3 0 0 1.92 0.22 -3 0 0 1.45 0.23 -4 0 0 283.60 14.65 4 0 0 284.09 14.68 -4 0 0 279.16 14.67 4 0 0 285.06 14.61 5 0 0 39.73 2.30 -5 0 0 42.58 2.27 5 0 0 42.26 2.22 -5 0 0 41.29 2.33 -6 0 0 84.49 4.50 6 0 0 81.02 4.40 -6 0 0 86.65 4.46 6 0 0 83.32 4.50 -7 0 0 0.90 0.31 7 0 0 0.97 0.33 7 0 0 1.27 0.24 -7 0 0 1.03 0.40 -8 0 0 116.56 6.14 8 0 0 113.87 6.14 8 0 0 113.81 6.02 -8 0 0 115.11 6.09 9 0 0 0.13 0.26 -9 0 0 -0.54 0.33 9 0 0 -0.29 0.35 -9 0 0 0.53 0.45 10 0 0 63.31 3.45 -10 0 0 64.06 3.60 10 0 0 64.84 3.61 -10 0 0 63.95 3.54 -11 0 0 2.73 0.66 11 0 0 3.15 0.65 -11 0 0 2.24 0.53 11 0 0 1.65 0.39 -12 0 0 38.82 2.26 -12 0 0 37.86 2.32 12 0 0 35.95 2.27 12 0 0 34.39 2.11 -13 0 0 3.26 0.67 -13 0 0 2.57 0.78 13 0 0 2.79 0.65 -14 0 0 5.39 0.92 -14 0 0 5.67 0.81 14 0 0 7.00 0.94 -15 0 0 1.23 0.57 15 0 0 1.35 0.61 -15 0 0 2.02 0.67 -16 0 0 15.92 1.34 16 0 0 14.62 1.33 -16 0 0 15.91 1.27 -17 0 0 -0.16 0.56 17 0 0 1.41 0.69 -17 0 0 0.34 0.63 -18 0 0 7.07 0.95 -18 0 0 4.56 0.88 18 0 0 5.77 0.89 -19 0 0 3.48 0.98 19 0 0 2.43 0.71 20 0 0 5.05 0.94 21 0 0 0.00 0.70 0 -1 0 0.03 0.02 0 -1 0 0.08 0.04 0 1 0 0.04 0.03 1 -1 0 115.52 5.78 -1 -1 0 116.04 5.78 -1 1 0 113.51 5.79 1 1 0 101.25 5.79 1 1 0 113.48 5.79 2 -1 0 6.97 0.38 -2 -1 0 6.87 0.39 2 -1 0 6.29 0.42 -2 -1 0 6.54 0.41 2 1 0 5.73 0.39 -2 1 0 6.98 0.40 -3 -1 0 10.51 0.61 -3 -1 0 10.52 0.63 3 -1 0 9.81 0.56 3 -1 0 10.41 0.61 3 -1 0 10.03 0.66 -3 1 0 10.81 0.66 -4 -1 0 -0.13 0.27 4 -1 0 0.80 0.24 4 -1 0 0.59 0.34 -4 -1 0 1.16 0.29 4 -1 0 1.16 0.18 -4 1 0 0.75 0.39 4 1 0 0.60 0.29 4 1 0 0.64 0.27 5 -1 0 2.89 0.34 -5 -1 0 2.45 0.35 -5 -1 0 3.01 0.41 5 -1 0 3.33 0.31 5 -1 0 3.09 0.44 -5 1 0 2.81 0.36 -5 1 0 2.93 0.43 5 1 0 3.00 0.34 5 1 0 2.38 0.40 -6 -1 0 3.83 0.44 6 -1 0 3.97 0.36 6 -1 0 4.61 0.53 -6 -1 0 4.45 0.53 6 1 0 3.75 0.47 -6 1 0 4.44 0.46 -6 1 0 3.28 0.53 6 1 0 4.42 0.43 -7 -1 0 30.81 1.86 7 -1 0 33.37 1.90 -7 -1 0 30.67 1.82 7 -1 0 32.39 1.75 -7 1 0 30.45 1.85 7 1 0 32.65 1.80 -7 1 0 35.02 1.94 7 1 0 32.59 1.87 8 -1 0 14.34 0.85 -8 -1 0 13.69 1.01 8 -1 0 14.07 1.02 -8 -1 0 12.42 0.93 8 1 0 13.14 0.99 -8 1 0 13.93 0.95 8 1 0 13.75 0.90 -8 1 0 13.47 1.05 9 -1 0 10.54 0.90 9 -1 0 10.31 0.71 -9 -1 0 8.97 0.90 -9 -1 0 10.10 0.86 9 1 0 10.63 0.94 -9 1 0 10.00 0.85 9 1 0 9.24 0.76 -9 1 0 12.42 1.04 -10 -1 0 1.03 0.45 10 -1 0 0.43 0.43 10 -1 0 0.63 0.28 -10 -1 0 0.08 0.40 -10 1 0 0.20 0.33 -10 1 0 1.62 0.59 10 1 0 0.46 0.41 10 1 0 0.78 0.36 11 -1 0 10.85 0.87 -11 -1 0 12.13 1.07 -11 -1 0 13.52 1.09 11 -1 0 11.39 1.11 -11 1 0 13.34 1.01 11 1 0 13.41 1.08 11 1 0 14.36 0.96 -11 1 0 10.99 1.19 -12 -1 0 1.57 0.63 12 -1 0 1.43 0.58 -12 -1 0 1.55 0.58 12 1 0 1.34 0.44 -12 1 0 2.04 0.72 -12 1 0 1.51 0.50 12 1 0 1.91 0.58 -13 -1 0 4.85 0.75 13 -1 0 5.61 0.84 -13 -1 0 5.87 0.85 -13 1 0 4.28 0.69 13 1 0 4.09 0.74 -13 1 0 4.47 0.79 14 -1 0 1.27 0.60 -14 -1 0 -0.50 0.59 -14 -1 0 0.66 0.55 14 1 0 0.45 0.57 -14 1 0 -0.06 0.69 -14 1 0 0.23 0.54 15 -1 0 2.54 0.67 -15 -1 0 2.12 0.68 -15 -1 0 2.16 0.63 -15 1 0 1.94 0.72 15 1 0 2.67 0.71 -15 1 0 2.44 0.58 16 -1 0 -0.23 0.61 -16 -1 0 0.64 0.59 -16 -1 0 -0.05 0.55 -16 1 0 0.45 0.55 16 1 0 0.04 0.52 -16 1 0 0.17 0.62 17 -1 0 4.68 0.82 -17 -1 0 5.66 0.84 -17 -1 0 4.90 0.80 -17 1 0 5.38 0.92 -17 1 0 3.45 0.79 17 1 0 4.32 0.78 -18 -1 0 -0.53 0.56 18 -1 0 0.04 0.57 -18 -1 0 -0.19 0.56 -18 1 0 0.42 0.57 18 1 0 -0.40 0.58 -18 1 0 0.04 0.53 19 -1 0 1.95 0.68 -19 1 0 0.87 0.68 -19 1 0 0.03 0.72 19 1 0 1.45 0.65 20 -1 0 1.17 0.73 20 1 0 1.03 0.64 21 -1 0 0.51 0.74 21 1 0 1.16 0.70 0 -2 0 138.85 7.25 0 -2 0 141.86 7.25 1 -2 0 5.25 0.31 -1 -2 0 5.36 0.31 -1 -2 0 5.21 0.31 -1 2 0 5.37 0.29 1 2 0 5.26 0.28 -1 2 0 5.02 0.31 1 2 0 4.55 0.32 2 -2 0 200.13 10.69 2 -2 0 212.71 10.66 -2 -2 0 209.72 10.65 -2 -2 0 209.91 10.66 2 2 0 215.43 10.66 2 2 0 182.74 10.67 -2 2 0 213.69 10.67 3 -2 0 13.04 0.71 3 -2 0 10.83 0.78 -3 -2 0 12.34 0.72 -3 -2 0 11.70 0.70 3 2 0 10.74 0.72 3 2 0 12.30 0.74 -3 2 0 13.67 0.74 -4 -2 0 69.70 3.54 4 -2 0 67.53 3.53 -4 -2 0 72.93 3.55 4 -2 0 61.49 3.46 4 -2 0 65.57 3.60 4 2 0 66.12 3.56 -4 2 0 68.83 3.56 4 2 0 63.57 3.55 5 -2 0 15.63 0.87 5 -2 0 15.73 0.97 -5 -2 0 17.13 0.99 -5 -2 0 16.82 0.98 5 -2 0 17.08 1.07 5 2 0 13.86 0.99 -5 2 0 17.37 1.06 6 -2 0 27.74 1.55 6 -2 0 27.70 1.62 -6 -2 0 26.99 1.55 -6 -2 0 27.63 1.55 6 -2 0 25.90 1.45 -6 2 0 28.31 1.60 6 2 0 25.66 1.58 7 -2 0 1.95 0.34 -7 -2 0 2.59 0.40 7 -2 0 2.73 0.46 7 -2 0 2.85 0.29 -7 -2 0 3.21 0.41 7 2 0 2.79 0.40 -7 2 0 2.78 0.47 8 -2 0 15.78 1.13 -8 -2 0 14.62 1.06 -8 -2 0 13.12 1.05 8 -2 0 15.64 0.91 8 2 0 17.12 1.04 8 2 0 16.59 1.10 -8 2 0 16.66 1.16 -8 2 0 15.62 1.04 -9 -2 0 -0.24 0.35 -9 -2 0 -0.03 0.37 9 -2 0 -0.19 0.19 9 -2 0 -0.37 0.41 9 2 0 0.04 0.32 -9 2 0 -0.48 0.52 9 2 0 -0.04 0.34 -9 2 0 0.57 0.38 10 -2 0 23.88 1.57 10 -2 0 21.40 1.32 -10 -2 0 21.44 1.51 -10 -2 0 21.71 1.48 -10 2 0 26.82 1.51 10 2 0 23.86 1.46 -10 2 0 24.41 1.67 10 2 0 24.09 1.53 -11 -2 0 1.44 0.49 11 -2 0 0.58 0.53 -11 -2 0 -0.06 0.47 11 2 0 0.95 0.51 11 2 0 0.22 0.39 -11 2 0 0.90 0.66 -11 2 0 0.84 0.42 -12 -2 0 8.92 1.04 12 -2 0 9.94 1.07 -12 -2 0 10.18 1.05 -12 2 0 10.56 1.26 12 2 0 8.30 0.91 12 2 0 10.60 1.00 -12 2 0 9.75 1.00 -13 -2 0 0.70 0.58 13 -2 0 0.36 0.63 -13 -2 0 0.11 0.48 13 2 0 0.50 0.52 13 2 0 0.05 0.44 -13 2 0 0.59 0.45 -13 2 0 1.19 0.67 -14 -2 0 10.55 1.11 -14 -2 0 10.45 1.09 14 -2 0 9.95 1.10 -14 2 0 9.60 1.18 -14 2 0 9.34 1.06 14 2 0 8.83 1.07 -15 -2 0 -0.80 0.49 15 -2 0 1.12 0.58 -15 -2 0 0.40 0.53 -15 2 0 0.69 0.68 -15 2 0 1.03 0.56 15 2 0 0.63 0.53 -16 -2 0 1.32 0.56 -16 -2 0 2.08 0.63 16 -2 0 3.03 0.76 16 2 0 1.64 0.63 -16 2 0 2.49 0.64 -16 2 0 2.38 0.69 17 -2 0 0.37 0.66 -17 -2 0 -0.46 0.56 -17 -2 0 0.74 0.62 17 2 0 1.11 0.65 -17 2 0 0.75 0.62 -17 2 0 0.67 0.63 18 -2 0 1.37 0.64 -18 -2 0 2.10 0.66 -18 -2 0 0.11 0.61 -18 2 0 0.90 0.68 -18 2 0 1.97 0.76 18 2 0 0.50 0.58 19 -2 0 0.71 0.59 -19 2 0 -0.38 0.68 19 2 0 0.66 0.65 -19 2 0 0.61 0.69 20 -2 0 1.64 0.72 20 2 0 1.56 0.76 21 -2 0 1.77 0.80 21 2 0 0.79 0.64 0 -3 0 0.16 0.05 0 -3 0 0.06 0.09 0 -3 0 -0.05 0.07 0 3 0 -0.03 0.10 1 -3 0 21.09 1.11 -1 -3 0 20.76 1.11 1 -3 0 20.28 1.10 -1 -3 0 20.69 1.10 -1 3 0 19.34 1.11 1 3 0 20.80 1.06 1 3 0 18.86 1.12 -1 3 0 20.86 1.09 2 -3 0 3.14 0.27 -2 -3 0 3.27 0.32 -2 -3 0 2.98 0.27 -2 3 0 3.45 0.23 -2 3 0 3.28 0.29 2 3 0 3.71 0.34 2 3 0 3.36 0.23 -3 -3 0 33.37 1.79 -3 -3 0 32.98 1.77 3 -3 0 32.22 1.85 3 3 0 31.07 1.83 -3 3 0 33.26 1.79 3 3 0 32.67 1.76 -3 3 0 33.98 1.70 -4 -3 0 54.87 2.92 4 -3 0 54.82 3.01 -4 -3 0 55.55 2.94 4 -3 0 55.98 2.93 4 3 0 54.56 2.97 4 3 0 54.49 2.94 -4 3 0 55.24 2.95 5 -3 0 171.41 8.90 5 -3 0 170.01 8.98 -5 -3 0 175.47 8.90 -5 -3 0 178.84 8.92 -5 3 0 168.31 8.92 5 3 0 170.88 8.93 5 3 0 162.41 8.92 -6 -3 0 9.83 0.68 6 -3 0 10.32 0.68 -6 -3 0 9.28 0.68 6 -3 0 9.77 0.78 6 3 0 9.29 0.70 6 3 0 9.28 0.70 -6 3 0 9.62 0.73 -7 -3 0 71.71 3.82 7 -3 0 71.00 3.82 7 -3 0 74.53 3.92 -7 -3 0 73.73 3.84 7 -3 0 62.86 3.69 -7 3 0 72.50 3.86 7 3 0 75.34 3.84 7 3 0 70.20 3.85 8 -3 0 1.77 0.45 -8 -3 0 1.82 0.37 8 -3 0 2.09 0.39 8 -3 0 1.44 0.18 -8 -3 0 1.57 0.38 8 3 0 1.84 0.42 -8 3 0 1.69 0.46 -9 -3 0 60.22 3.45 9 -3 0 57.43 3.30 9 -3 0 69.70 3.56 -9 -3 0 59.27 3.46 9 -3 0 63.44 3.47 -9 3 0 66.58 3.48 -9 3 0 64.97 3.56 9 3 0 64.19 3.48 10 -3 0 2.71 0.31 10 -3 0 3.06 0.62 -10 -3 0 2.62 0.49 -10 -3 0 1.51 0.48 -10 3 0 4.08 0.73 10 3 0 3.12 0.48 10 3 0 3.63 0.52 -10 3 0 3.88 0.52 -11 -3 0 29.64 1.98 11 -3 0 33.45 2.06 -11 -3 0 28.23 1.93 11 3 0 31.71 1.98 11 3 0 36.82 1.98 -11 3 0 31.47 2.01 -11 3 0 33.67 2.20 12 -3 0 2.99 0.70 -12 -3 0 3.78 0.68 -12 -3 0 4.41 0.69 -12 3 0 3.54 0.88 -12 3 0 3.26 0.60 12 3 0 3.65 0.69 12 3 0 2.99 0.56 13 -3 0 14.54 1.32 -13 -3 0 15.08 1.29 -13 -3 0 14.53 1.21 13 3 0 15.39 1.36 -13 3 0 15.36 1.20 13 3 0 15.96 1.18 -13 3 0 16.93 1.59 14 -3 0 0.12 0.63 -14 -3 0 0.46 0.56 -14 -3 0 1.64 0.61 14 3 0 1.27 0.58 -14 3 0 -0.04 0.66 -14 3 0 0.92 0.53 15 -3 0 11.18 1.16 -15 -3 0 9.83 1.12 -15 -3 0 12.33 1.16 -15 3 0 14.28 1.39 15 3 0 14.36 1.23 -15 3 0 10.20 1.14 -16 -3 0 2.85 0.63 -16 -3 0 1.67 0.63 16 -3 0 1.71 0.66 -16 3 0 2.40 0.81 16 3 0 3.25 0.66 -16 3 0 1.49 0.61 -17 -3 0 11.66 1.17 17 -3 0 9.78 1.17 -17 -3 0 9.35 1.08 -17 3 0 8.04 1.04 17 3 0 12.30 1.24 -17 3 0 11.19 1.34 18 -3 0 2.56 0.78 -18 -3 0 0.94 0.68 18 3 0 1.44 0.63 -18 3 0 1.89 0.73 -18 3 0 2.36 0.72 19 -3 0 5.27 0.96 -19 3 0 4.91 0.93 19 3 0 4.30 0.87 -19 3 0 3.46 0.89 20 -3 0 1.69 0.73 20 3 0 0.94 0.61 -20 3 0 0.96 0.75 21 -3 0 2.10 0.82 21 3 0 3.69 0.83 0 -4 0 2.21 0.24 0 -4 0 1.37 0.22 0 -4 0 2.15 0.19 0 4 0 2.10 0.25 1 -4 0 1.44 0.22 1 -4 0 1.53 0.23 -1 -4 0 1.81 0.22 -1 -4 0 1.59 0.24 1 4 0 1.55 0.26 -1 4 0 1.71 0.21 -1 4 0 1.69 0.22 -2 -4 0 57.76 3.02 2 -4 0 56.75 3.01 -2 -4 0 57.27 3.00 2 -4 0 54.21 3.12 -2 4 0 59.84 2.97 -2 4 0 56.53 3.02 2 4 0 55.36 2.95 -3 -4 0 10.12 0.66 3 -4 0 9.41 0.76 3 -4 0 9.77 0.64 -3 -4 0 8.92 0.62 -3 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0.55 0.50 -11 4 0 -0.27 0.68 -11 4 0 1.07 0.44 -12 -4 0 1.05 0.52 -12 -4 0 0.65 0.51 12 -4 0 0.17 0.51 12 4 0 0.92 0.56 -12 4 0 1.17 0.57 -12 4 0 0.60 0.79 13 -4 0 0.85 0.61 -13 -4 0 0.14 0.54 -13 -4 0 -0.33 0.50 13 4 0 -0.70 0.54 -13 4 0 0.00 0.51 -13 4 0 -0.70 0.79 13 4 0 -0.39 0.47 -14 -4 0 -0.30 0.53 14 -4 0 0.29 0.52 -14 -4 0 -0.01 0.48 14 4 0 -1.06 0.54 -14 4 0 0.01 0.79 14 4 0 -0.71 0.45 -14 4 0 -0.22 0.50 -15 -4 0 -0.67 0.48 15 -4 0 -0.07 0.50 -15 -4 0 -1.01 0.48 15 4 0 0.27 0.54 -15 4 0 0.25 0.49 -15 4 0 -0.34 0.64 -16 -4 0 1.17 0.61 -16 -4 0 2.69 0.63 16 -4 0 2.37 0.72 -16 4 0 2.83 0.66 -16 4 0 2.79 0.88 16 4 0 2.68 0.64 17 -4 0 0.13 0.68 -17 -4 0 0.79 0.55 -17 -4 0 0.07 0.61 -17 4 0 -0.59 0.49 -17 4 0 -0.23 0.74 17 4 0 0.29 0.62 -18 -4 0 -0.85 0.61 18 -4 0 0.31 0.60 -18 4 0 -0.20 0.73 18 4 0 0.18 0.53 -18 4 0 -0.74 0.60 19 -4 0 -0.07 0.58 19 4 0 0.77 0.64 -19 4 0 -0.82 0.68 -19 4 0 0.15 0.73 20 -4 0 0.63 0.65 20 4 0 0.59 0.60 21 4 0 0.70 0.69 0 -5 0 -0.11 0.24 0 -5 0 -0.06 0.24 0 -5 0 -0.17 0.15 0 5 0 0.12 0.24 1 -5 0 10.72 0.73 -1 -5 0 11.48 0.72 -1 -5 0 11.75 0.75 1 -5 0 11.70 0.74 -1 5 0 11.58 0.74 -1 5 0 12.16 0.73 1 5 0 11.17 0.79 2 -5 0 2.04 0.34 2 -5 0 2.61 0.30 -2 -5 0 2.46 0.29 -2 -5 0 1.33 0.29 2 5 0 2.41 0.39 -2 5 0 2.11 0.24 2 5 0 1.90 0.18 -2 5 0 1.90 0.32 3 -5 0 247.58 12.50 -3 -5 0 239.90 12.48 -3 -5 0 251.44 12.51 3 5 0 216.51 12.52 3 5 0 243.36 12.44 -3 5 0 242.55 12.51 -3 5 0 245.59 12.44 4 -5 0 8.91 0.76 4 -5 0 9.52 0.64 -4 -5 0 9.06 0.66 -4 -5 0 9.57 0.63 -4 5 0 9.89 0.68 4 5 0 9.59 0.73 -4 5 0 9.42 0.53 4 5 0 9.77 0.59 -5 -5 0 73.99 3.98 5 -5 0 75.60 4.05 -5 -5 0 74.57 3.95 5 -5 0 74.63 3.97 -5 5 0 76.73 3.99 5 5 0 72.67 4.01 5 5 0 74.41 3.94 6 -5 0 25.45 1.47 -6 -5 0 24.54 1.45 6 -5 0 26.37 1.59 -6 -5 0 26.05 1.48 6 5 0 26.52 1.53 -6 5 0 25.07 1.50 6 5 0 24.28 1.46 7 -5 0 68.94 3.78 -7 -5 0 73.77 3.82 -7 -5 0 69.05 3.78 7 -5 0 71.21 3.89 7 5 0 73.22 3.85 7 5 0 66.35 3.79 -7 5 0 71.80 3.83 8 -5 0 3.93 0.58 -8 -5 0 4.12 0.48 -8 -5 0 4.03 0.49 8 -5 0 2.86 0.42 8 5 0 3.06 0.50 8 5 0 3.36 0.46 -8 5 0 2.91 0.55 9 -5 0 30.41 1.86 -9 -5 0 29.90 1.70 9 -5 0 28.33 1.72 -9 -5 0 27.61 1.74 -9 5 0 26.31 1.76 9 5 0 27.27 1.73 9 5 0 29.19 1.76 10 -5 0 0.37 0.39 -10 -5 0 0.58 0.37 -10 -5 0 0.06 0.41 10 -5 0 0.34 0.49 -10 5 0 0.50 0.58 10 5 0 0.52 0.42 10 5 0 -0.45 0.43 -11 -5 0 13.37 1.22 -11 -5 0 12.57 1.12 11 -5 0 14.22 1.25 11 -5 0 17.23 1.23 11 5 0 16.50 1.23 -11 5 0 18.35 1.48 11 5 0 16.06 1.17 -12 -5 0 0.31 0.46 -12 -5 0 -0.22 0.56 12 -5 0 0.89 0.51 12 -5 0 0.65 0.54 12 5 0 -0.05 0.50 -12 5 0 0.27 0.42 12 5 0 0.00 0.50 -12 5 0 0.36 0.78 -13 -5 0 7.72 0.97 13 -5 0 9.28 1.05 -13 -5 0 7.55 0.94 -13 5 0 9.91 1.16 -13 5 0 8.07 0.92 13 5 0 8.89 1.05 -14 -5 0 -0.10 0.54 -14 -5 0 0.61 0.52 14 -5 0 0.71 0.55 14 5 0 0.98 0.56 -14 5 0 0.10 0.50 -14 5 0 -1.72 0.74 -15 -5 0 9.43 0.98 -15 -5 0 6.57 0.90 15 -5 0 9.52 1.03 15 5 0 9.12 1.03 -15 5 0 6.29 0.84 -15 5 0 8.49 1.14 -16 -5 0 3.98 0.73 -16 -5 0 2.48 0.71 16 -5 0 4.24 0.85 16 5 0 4.18 0.76 -16 5 0 2.52 0.66 -16 5 0 2.71 0.87 -17 -5 0 3.56 0.79 17 -5 0 4.22 0.87 17 5 0 6.20 0.86 -17 5 0 4.61 0.79 -17 5 0 7.78 1.10 18 -5 0 1.04 0.75 -18 -5 0 -0.29 0.70 -18 5 0 -0.44 0.60 18 5 0 1.89 0.67 -18 5 0 0.68 0.83 19 -5 0 5.80 0.97 -19 5 0 4.27 0.94 19 5 0 9.80 1.07 -19 5 0 6.57 1.07 20 -5 0 1.09 0.75 -20 5 0 0.16 0.78 20 5 0 0.27 0.62 21 5 0 1.23 0.67 0 -6 0 49.05 2.53 0 -6 0 42.53 2.46 0 -6 0 47.18 2.53 0 6 0 49.78 2.55 -1 -6 0 0.60 0.25 1 -6 0 0.54 0.23 1 -6 0 0.75 0.22 -1 -6 0 0.75 0.23 -1 6 0 0.52 0.22 -1 6 0 0.39 0.26 1 6 0 0.32 0.30 2 -6 0 85.17 4.37 -2 -6 0 85.41 4.38 -2 -6 0 85.53 4.36 2 -6 0 74.86 4.36 2 6 0 85.79 4.27 -2 6 0 85.91 4.33 2 6 0 75.22 4.39 -2 6 0 83.25 4.38 3 -6 0 3.80 0.39 -3 -6 0 3.41 0.39 -3 -6 0 3.45 0.36 3 6 0 3.17 0.24 3 6 0 2.56 0.40 4 -6 0 48.38 2.57 4 -6 0 46.78 2.63 -4 -6 0 48.23 2.56 -4 -6 0 50.45 2.60 4 6 0 47.15 2.50 4 6 0 42.15 2.61 -4 6 0 48.30 2.59 -4 6 0 47.41 2.48 5 -6 0 -0.07 0.20 -5 -6 0 -0.10 0.19 5 -6 0 -0.24 0.31 -5 -6 0 0.45 0.29 5 6 0 0.04 0.16 5 6 0 0.20 0.30 -5 6 0 0.14 0.08 -5 6 0 0.34 0.25 6 -6 0 69.11 3.67 6 -6 0 71.08 3.76 -6 -6 0 68.65 3.65 -6 -6 0 69.80 3.69 6 6 0 67.46 3.64 6 6 0 66.60 3.72 -6 6 0 65.30 3.69 7 -6 0 0.33 0.30 -7 -6 0 0.06 0.33 7 -6 0 0.10 0.38 -7 -6 0 0.23 0.24 -7 6 0 0.23 0.34 7 6 0 -0.38 0.33 7 6 0 0.03 0.25 -8 -6 0 26.60 1.61 8 -6 0 25.23 1.61 -8 -6 0 27.18 1.67 8 -6 0 29.92 1.80 8 6 0 29.72 1.70 -8 6 0 30.02 1.72 8 6 0 24.76 1.61 -9 -6 0 -0.65 0.38 9 -6 0 0.25 0.36 -9 -6 0 -0.10 0.29 9 -6 0 -0.21 0.42 -9 6 0 0.31 0.43 9 6 0 0.28 0.39 9 6 0 0.38 0.34 -10 -6 0 30.65 1.94 10 -6 0 32.58 1.91 10 -6 0 33.67 2.07 -10 -6 0 32.54 1.90 10 6 0 36.37 2.02 -10 6 0 29.56 1.99 10 6 0 27.81 1.91 -11 -6 0 3.09 0.53 -11 -6 0 3.16 0.60 11 -6 0 3.17 0.67 11 -6 0 3.40 0.61 -11 6 0 2.99 0.77 11 6 0 2.76 0.59 11 6 0 2.31 0.55 12 -6 0 9.99 1.01 -12 -6 0 8.65 1.10 -12 -6 0 11.54 1.00 12 -6 0 11.52 1.15 12 6 0 10.42 1.06 12 6 0 12.75 1.12 -12 6 0 12.39 1.41 -13 -6 0 1.28 0.53 13 -6 0 1.33 0.65 -13 -6 0 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0 0.70 0.88 19 7 0 0.69 0.70 20 -7 0 0.52 0.99 -20 7 0 1.08 0.93 0 -8 0 152.39 8.27 0 -8 0 159.20 8.37 0 -8 0 165.27 8.37 0 8 0 163.70 8.38 -1 -8 0 0.71 0.29 1 -8 0 0.01 0.17 -1 -8 0 0.38 0.22 1 -8 0 0.68 0.25 -1 8 0 0.56 0.25 -1 8 0 0.02 0.22 1 8 0 0.38 0.26 2 -8 0 83.76 4.94 -2 -8 0 95.68 4.96 2 -8 0 98.54 4.98 -2 -8 0 95.38 4.98 2 8 0 88.54 5.00 -2 8 0 97.46 4.99 -2 8 0 97.96 4.94 -3 -8 0 11.09 0.74 3 -8 0 10.50 0.77 3 -8 0 10.65 0.75 -3 -8 0 10.81 0.77 3 8 0 11.10 0.60 -3 8 0 11.69 0.69 -3 8 0 10.98 0.77 3 8 0 9.30 0.84 4 -8 0 42.81 2.32 -4 -8 0 41.65 2.30 4 -8 0 41.49 2.35 -4 -8 0 42.88 2.33 -4 8 0 40.40 2.33 4 8 0 41.33 2.20 4 8 0 40.42 2.39 -4 8 0 42.43 2.22 -5 -8 0 0.09 0.30 -5 -8 0 0.11 0.24 5 -8 0 0.06 0.26 5 8 0 -0.09 0.34 -5 8 0 -0.05 0.14 -5 8 0 0.22 0.34 5 8 0 -0.15 0.14 6 -8 0 86.75 4.52 -6 -8 0 80.94 4.40 6 -8 0 82.95 4.43 -6 -8 0 85.40 4.45 6 8 0 80.85 4.35 -6 8 0 83.23 4.46 6 8 0 79.39 4.49 -6 8 0 81.18 4.29 -7 -8 0 2.72 0.46 -7 -8 0 2.40 0.39 7 -8 0 3.33 0.57 7 -8 0 2.36 0.40 7 8 0 1.99 0.49 7 8 0 2.70 0.35 -7 8 0 2.93 0.48 -8 -8 0 26.34 1.60 -8 -8 0 26.95 1.67 8 -8 0 27.28 1.78 8 -8 0 27.14 1.63 8 8 0 26.64 1.58 -8 8 0 27.63 1.74 8 8 0 26.55 1.72 -9 -8 0 7.65 0.74 9 -8 0 7.86 0.82 -9 -8 0 7.94 0.91 9 -8 0 9.36 0.95 9 8 0 6.44 0.73 9 8 0 8.95 0.91 -9 8 0 8.19 0.89 10 -8 0 26.20 1.68 -10 -8 0 26.21 1.76 -10 -8 0 26.69 1.63 10 -8 0 27.99 1.86 10 8 0 27.25 1.79 -10 8 0 25.36 1.75 10 8 0 23.66 1.61 -11 -8 0 0.20 0.40 -11 -8 0 -0.18 0.48 11 -8 0 0.18 0.45 11 -8 0 0.40 0.54 -11 8 0 0.36 0.61 11 8 0 0.76 0.45 11 8 0 -0.18 0.48 -12 -8 0 14.34 1.18 -12 -8 0 15.50 1.35 12 -8 0 16.38 1.38 12 -8 0 15.42 1.23 -12 8 0 16.05 1.42 12 8 0 15.34 1.25 12 8 0 15.34 1.21 13 -8 0 3.19 0.64 -13 -8 0 3.47 0.60 -13 -8 0 3.45 0.66 13 -8 0 3.16 0.70 13 8 0 2.84 0.61 13 8 0 2.61 0.60 -13 8 0 2.91 0.82 14 -8 0 18.34 1.42 14 -8 0 17.48 1.49 -14 -8 0 18.58 1.37 -14 -8 0 15.75 1.39 14 8 0 19.54 1.44 14 8 0 20.86 1.42 -14 8 0 19.35 1.66 -15 -8 0 1.05 0.51 15 -8 0 0.81 0.61 -15 -8 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6.59 0.43 5 -9 0 20.74 1.45 -5 -9 0 22.67 1.38 5 -9 0 22.58 1.35 -5 -9 0 21.22 1.32 5 9 0 22.54 1.21 -5 9 0 23.05 1.23 5 9 0 19.80 1.42 -5 9 0 21.99 1.38 6 -9 0 3.47 0.54 -6 -9 0 3.39 0.52 -6 -9 0 3.74 0.46 6 -9 0 3.41 0.47 -6 9 0 3.91 0.33 -6 9 0 4.04 0.57 6 9 0 3.61 0.37 6 9 0 3.90 0.57 7 -9 0 21.81 1.40 7 -9 0 18.79 1.25 -7 -9 0 19.70 1.34 -7 -9 0 17.22 1.21 7 9 0 20.01 1.14 -7 9 0 19.83 1.32 7 9 0 18.70 1.40 8 -9 0 4.49 0.56 -8 -9 0 4.63 0.55 -8 -9 0 4.65 0.61 8 -9 0 3.85 0.70 8 9 0 5.80 0.71 8 9 0 4.16 0.52 -8 9 0 4.68 0.64 -9 -9 0 18.45 1.25 9 -9 0 19.84 1.51 9 -9 0 17.88 1.32 -9 -9 0 19.98 1.36 -9 9 0 19.32 1.39 9 9 0 16.82 1.20 9 9 0 20.77 1.40 -10 -9 0 0.61 0.42 10 -9 0 0.85 0.61 -10 -9 0 0.29 0.48 10 -9 0 0.44 0.47 -10 9 0 0.63 0.56 10 9 0 0.97 0.58 10 9 0 0.14 0.39 11 -9 0 22.26 1.66 -11 -9 0 23.24 1.49 11 -9 0 22.37 1.51 -11 -9 0 21.65 1.55 11 9 0 22.54 1.58 11 9 0 20.00 1.44 -11 9 0 22.77 1.72 -12 -9 0 0.33 0.45 12 -9 0 0.30 0.60 12 -9 0 -0.33 0.47 -12 -9 0 1.07 0.60 -12 9 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0.53 10 10 0 2.51 0.66 -10 10 0 3.83 0.73 -11 -10 0 -0.79 0.56 11 -10 0 1.34 0.67 11 -10 0 -0.24 0.51 -11 -10 0 -0.16 0.44 -11 10 0 0.35 0.63 11 10 0 -0.47 0.51 12 -10 0 1.54 0.58 -12 -10 0 2.23 0.53 12 -10 0 3.30 0.73 -12 -10 0 1.53 0.57 12 10 0 2.70 0.67 -12 10 0 2.98 0.76 13 -10 0 0.55 0.52 13 -10 0 0.34 0.53 -13 -10 0 0.03 0.41 -13 -10 0 0.28 0.49 13 10 0 -0.08 0.53 -13 10 0 -0.28 0.70 14 -10 0 3.28 0.81 -14 -10 0 2.93 0.58 14 -10 0 2.64 0.62 -14 -10 0 2.24 0.69 14 10 0 1.48 0.62 -14 10 0 2.30 0.82 -15 -10 0 0.52 0.66 15 -10 0 -0.78 0.49 15 -10 0 2.11 0.79 -15 10 0 0.16 0.87 15 10 0 0.08 0.58 16 -10 0 1.69 0.79 -16 -10 0 0.99 0.63 16 -10 0 0.68 0.62 -16 10 0 1.16 0.89 16 10 0 0.69 0.62 -17 -10 0 -0.14 0.84 17 -10 0 1.49 0.91 -17 10 0 -0.73 0.96 17 10 0 -0.09 0.61 -17 10 0 0.50 0.59 18 -10 0 0.96 0.91 -18 10 0 0.31 0.83 -18 10 0 0.07 1.06 19 -10 0 0.71 1.00 -19 10 0 -0.03 0.86 -19 10 0 0.78 1.08 0 -11 0 0.12 0.09 0 -11 0 0.08 0.31 0 -11 0 0.13 0.28 0 11 0 -0.20 0.31 -1 -11 0 53.73 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0.77 1 1 -24 -0.30 0.81 -1 1 24 0.38 0.84 0 -1 24 1.05 0.86 0 -1 -24 0.78 0.77 0 1 24 0.78 0.79 0 1 -24 0.44 0.75 -1 -1 -24 0.21 0.82 1 -1 24 0.22 0.77 -1 1 -24 -0.84 0.67 1 1 24 0.44 0.89 -2 -1 -24 0.59 0.74 2 -1 24 0.74 0.82 2 1 24 -0.13 0.91 -2 1 -24 -0.49 0.72 3 -1 24 0.89 0.93 -3 -1 -24 0.13 0.73 3 1 24 -0.13 0.94 -3 1 -24 -1.07 0.67 4 -1 24 -0.27 0.94 4 1 24 0.00 0.87 7 2 -24 -0.69 0.89 -7 2 24 1.01 0.59 6 -2 -24 0.82 1.03 -6 -2 24 -0.07 0.51 6 2 -24 0.89 0.92 -6 2 24 0.34 0.53 5 -2 -24 1.50 1.05 -5 -2 24 2.15 0.66 5 2 -24 0.54 0.92 -5 2 24 1.71 0.65 -4 -2 24 0.38 0.83 4 -2 -24 -0.45 0.76 -4 2 24 0.17 0.58 4 2 -24 -1.63 0.78 3 -2 -24 -0.35 0.74 -3 -2 24 1.04 0.85 3 2 -24 0.61 0.86 -3 2 24 1.02 0.67 -2 -2 24 0.16 0.73 2 -2 -24 -1.08 0.77 -2 2 24 1.31 0.86 2 2 -24 0.99 0.87 -1 -2 24 0.84 0.77 1 -2 -24 0.12 0.71 -1 2 24 -0.26 0.82 1 2 -24 1.34 0.79 0 -2 -24 -0.80 0.65 0 -2 24 0.73 0.86 0 2 -24 -0.84 0.78 0 2 24 -0.24 0.74 1 -2 24 1.44 0.93 -1 -2 -24 1.43 0.81 -1 2 -24 1.11 0.86 1 2 24 2.41 0.99 2 -2 24 -0.27 0.88 -2 -2 -24 -0.60 0.75 2 2 24 0.27 0.93 -2 2 -24 -1.53 0.66 3 -2 24 1.08 0.86 -3 -2 -24 1.41 1.34 3 2 24 2.59 1.06 -3 2 -24 1.62 0.92 4 -2 24 0.88 1.01 4 2 24 -0.49 0.97 7 3 -24 -1.03 0.84 -7 3 24 -0.70 0.57 6 -3 -24 3.74 1.31 -6 -3 24 3.58 0.84 6 3 -24 4.45 1.09 -6 3 24 2.82 0.75 5 -3 -24 -0.97 0.95 -5 -3 24 0.97 0.59 -5 3 24 -0.19 0.62 5 3 -24 -0.44 0.78 4 -3 -24 1.90 0.89 -4 -3 24 3.41 0.91 4 3 -24 3.07 0.91 -4 3 24 2.15 0.67 -3 -3 24 -0.40 0.72 3 -3 -24 -1.48 0.76 -3 3 24 -0.02 0.51 3 3 -24 -1.12 0.70 -2 -3 24 2.12 0.85 2 -3 -24 1.76 0.84 2 3 -24 3.34 0.98 -2 3 24 5.52 0.87 1 -3 -24 -0.39 1.07 -1 -3 24 0.07 0.83 -1 3 24 0.70 0.77 0 -3 -24 1.67 1.05 0 -3 24 2.58 0.94 0 3 -24 3.82 0.92 0 3 24 3.86 0.95 -1 -3 -24 -0.94 0.91 1 -3 24 -0.36 0.74 1 3 24 1.29 0.93 -1 3 -24 -0.95 0.70 -2 -3 -24 2.71 1.24 2 -3 24 2.00 0.96 2 3 24 1.75 1.02 -2 3 -24 2.71 0.91 3 -3 24 0.05 0.92 -3 3 -24 -0.97 0.67 3 3 24 0.17 0.98 -6 4 24 0.02 0.54 6 4 -24 -0.60 0.82 5 -4 -24 0.11 1.11 -5 -4 24 0.18 0.76 -5 4 24 0.19 0.53 5 4 -24 -0.06 0.85 -4 -4 24 -0.78 0.73 4 -4 -24 -0.22 1.01 -4 4 24 0.21 0.61 4 4 -24 -0.36 0.74 3 -4 -24 -1.09 1.06 -3 -4 24 -0.59 0.82 3 4 -24 0.26 0.78 -3 4 24 0.37 0.56 2 -4 -24 -0.64 0.95 -2 -4 24 -0.08 0.83 -2 4 24 0.80 0.58 2 4 -24 -1.01 0.67 -1 -4 24 -0.13 0.75 1 -4 -24 -0.37 0.95 -1 4 24 0.04 0.77 1 4 -24 0.14 0.87 0 -4 -24 -0.70 1.06 0 -4 24 -0.25 0.76 0 4 24 0.00 0.88 0 4 -24 -0.54 0.69 1 -4 24 0.87 0.81 -1 -4 -24 -0.33 1.08 1 4 24 -0.14 0.81 -1 4 -24 -0.69 0.82 2 -4 24 -0.25 0.78 -2 -4 -24 -0.82 1.08 -2 4 -24 -0.59 0.84 2 4 24 0.55 0.89 3 -4 24 -0.10 0.93 -3 4 -24 -0.71 0.80 3 4 24 -0.04 0.98 6 5 -24 -0.06 0.78 -6 5 24 2.65 0.81 5 -5 -24 -0.87 1.94 5 5 -24 -0.64 0.82 -5 5 24 -0.15 0.52 4 -5 -24 1.63 1.50 -4 -5 24 2.11 0.96 -4 5 24 2.94 0.72 4 5 -24 1.13 0.92 3 -5 -24 0.52 1.02 -3 -5 24 -0.46 0.76 3 5 -24 -0.78 0.78 -3 5 24 -1.22 0.47 -2 -5 24 1.44 0.85 2 -5 -24 0.83 1.01 2 5 -24 1.14 0.90 1 -5 -24 -0.72 1.08 -1 -5 24 0.35 0.79 -1 5 24 0.57 0.65 1 5 -24 -1.12 0.78 0 -5 24 1.63 0.94 0 -5 -24 0.23 1.14 0 5 24 2.25 0.90 0 5 -24 0.41 0.76 -1 -5 -24 -1.45 1.17 1 -5 24 -0.12 0.88 -1 5 -24 -0.15 0.83 1 5 24 -0.52 1.02 2 -5 24 1.40 0.88 -2 5 -24 0.89 0.90 5 6 -24 1.27 0.79 -5 6 24 1.20 0.77 4 6 -24 -0.65 0.81 -4 6 24 0.80 0.65 3 -6 -24 1.60 1.28 -3 -6 24 2.24 1.06 -3 6 24 2.28 0.81 3 6 -24 1.56 0.94 2 -6 -24 -1.19 1.23 -2 -6 24 -0.86 0.75 2 6 -24 0.19 0.83 -2 6 24 0.64 0.75 -1 -6 24 2.33 0.98 1 -6 -24 1.47 1.08 -1 6 24 2.42 0.85 1 6 -24 0.50 0.87 0 -6 24 0.55 0.96 0 -6 -24 -1.92 1.04 0 6 -24 -0.51 0.72 1 -6 24 2.15 1.00 -1 6 -24 2.28 0.96 3 7 -24 -1.08 0.79 -2 -7 24 0.68 1.06 2 7 -24 -0.96 0.75 -1 -7 24 1.46 0.98 1 7 -24 -0.47 0.80 0 -7 24 -0.45 0.92 0 7 -24 -0.15 0.83 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 1296 _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_2d _database_code_depnum_ccdc_archive 'CCDC 2348808' loop_ _audit_author_name _audit_author_address 'Weikang Wu' ;Anhui Normal University China ; _audit_update_record ; 2024-05-29 deposited with the CCDC. 2024-11-12 downloaded from the CCDC. ; _audit_creation_date 2024-04-16 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C64 H91 N6 O Si Y' _chemical_formula_sum 'C64 H91 N6 O Si Y' _chemical_formula_weight 1077.42 _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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 '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 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.63(3) _cell_length_b 19.68(4) _cell_length_c 19.37(4) _cell_angle_alpha 90 _cell_angle_beta 94.60(3) _cell_angle_gamma 90 _cell_volume 6317(21) _cell_formula_units_Z 4 _cell_measurement_reflns_used 7414 _cell_measurement_temperature 300 _cell_measurement_theta_max 20.38 _cell_measurement_theta_min 2.32 _shelx_estimated_absorpt_T_max 0.835 _shelx_estimated_absorpt_T_min 0.820 _exptl_absorpt_coefficient_mu 0.985 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.4935 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1025 before and 0.0555 after correction. The Ratio of minimum to maximum transmission is 0.6619. The \l/2 correction factor is Not present. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.133 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 2312 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.19 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1114 _diffrn_reflns_av_unetI/netI 0.0777 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 57841 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 24.998 _diffrn_reflns_theta_max 24.998 _diffrn_reflns_theta_min 1.228 _diffrn_ambient_temperature 300 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 6081 _reflns_number_total 11111 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _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 v8.37A (Bruker, 2015)' _computing_data_collection ? _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _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 0.316 _refine_diff_density_min -0.524 _refine_diff_density_rms 0.051 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 864 _refine_ls_number_reflns 11111 _refine_ls_number_restraints 791 _refine_ls_R_factor_all 0.1252 _refine_ls_R_factor_gt 0.0562 _refine_ls_restrained_S_all 1.025 _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^)+(0.0766P)^2^+0.3151P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1272 _refine_ls_wR_factor_ref 0.1583 _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 N2-C10 \\sim N2A-C10 with sigma of 0.02 C55-C54 \\sim C55A-C54 \\sim C56A-C54 \\sim C56-C54 with sigma of 0.02 O1-C61A \\sim O1-C61 \\sim O1-C64 \\sim O1-C64A with sigma of 0.02 C62-C61 \\sim C62A-C61A \\sim C64-C63 \\sim C64A-C63A \\sim C63A-C62A \\sim C63-C62 with sigma of 0.02 C62A-C61A \\sim C62-C61 \\sim C64-C63 \\sim C64A-C63A \\sim C63-C62 \\sim C63A-C62A with sigma of 0.02 N2A-C11A \\sim N2-C11 \\sim N2A-C15A \\sim N2-C15 with sigma of 0.02 C12A-C11A \\sim C12-C11 \\sim C13-C12 \\sim C13A-C12A \\sim C14A-C13A \\sim C14-C13 \\sim C15-C14 ~ C15A-C14A with sigma of 0.02 N5-C39A \\sim N5-C39 \\sim N5-C43A \\sim N5-C43 \\sim N5-C38 with sigma of 0.02 C40-C39 \\sim C40A-C39A \\sim C41A-C40A \\sim C41-C40 \\sim C42-C41 \\sim C42A-C41A \\sim C43-C42 ~ C43A-C42A with sigma of 0.02 Si1-C57 \\sim Si1A-C57 \\sim Si1A-C59A \\sim Si1-C59 \\sim Si1A-C60A \\sim Si1-C60 \\sim Si1-C58 ~ Si1A-C58A with sigma of 0.02 C57-C58A \\sim C57-C59A \\sim C57-C60A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C54 \\sim C55 \\sim C56 \\sim C55A \\sim C56A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O1 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C61A \\sim C62A \\sim C63A \\sim C64A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim N2A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N5 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C57 \\sim Si1 \\sim C58 \\sim C59 \\sim C60 \\sim Si1A \\sim C58A \\sim C59A \\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 4. Rigid body (RIGU) restrains N2A, C11A, C12A, C13A, C14A, C15A with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 N2, C11, C12, C13, C14, C15 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 5. Same fragment restrains {O1, C61A, C62A, C63A, C64A} sigma for 1-2: 0.02, 1-3: 0.04 as in {O1, C61, C62, C63, C64} {C54, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C54, C55, C56} {C57, Si1A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C57, Si1, C58, C59, C60} {N5, C39A, C40A, C41A, C42A, C43A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N5, C39, C40, C41, C42, C43} 6. Others Sof(H10C)=Sof(H10D)=Sof(N2A)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)= Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)= Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(1) Sof(H10A)=Sof(H10B)=Sof(N2)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)= Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)= Sof(H15A)=Sof(H15B)=FVAR(1) Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)= Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(2) Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)= Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=FVAR(2) Sof(H57C)=Sof(H57D)=Sof(Si1A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)= Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)= Sof(H60F)=1-FVAR(3) Sof(H57A)=Sof(H57B)=Sof(Si1)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)= Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(3) Sof(H54A)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56A)=Sof(H56D)= Sof(H56E)=Sof(H56F)=1-FVAR(4) Sof(H54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)= Sof(H56C)=FVAR(4) Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)= Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)= Sof(H43D)=1-FVAR(5) Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)= Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(5) Fixed Y: C56A(0.13438) C63A(0.57127) 7.a Riding coordinates: C55A(H55D,H55E,H55F), C56A(H56D,H56E,H56F) 7.b Ternary CH refined with riding coordinates: C23(H23), C26(H26), C51(H51), C54(H54), C54(H54A) 7.c Secondary CH2 refined with riding coordinates: C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C39(H39A, H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C9(H9A, H9B), C10(H10A,H10B), C10(H10C,H10D), C37(H37A,H37B), C38(H38A,H38B), C57(H57A, H57B), C57(H57C,H57D), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C, H13D), C14A(H14C,H14D), C15A(H15C,H15D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C,H42D), C43A(H43C,H43D), C61A(H61C,H61D), C62A(H62C, H62D), C63A(H63C,H63D), C64A(H64C,H64D) 7.d Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C19(H19), C20(H20), C21(H21), C32(H32), C33(H33), C34(H34), C35(H35), C44(H44), C47(H47), C48(H48), C49(H49) 7.e Idealised Me refined as rotating group: C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B, H28C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A, H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F) ; _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 Y1 Y 0.74637(2) 0.43129(2) 0.71744(2) 0.05050(15) Uani 1 1 d . . . . . O1 O 0.66243(19) 0.52395(16) 0.74876(18) 0.0828(9) Uani 1 1 d D U . . . C61 C 0.6025(19) 0.548(2) 0.6954(9) 0.108(3) Uani 0.265(9) 1 d D U P A 1 H61A H 0.572433 0.510747 0.673347 0.129 Uiso 0.265(9) 1 calc R U P A 1 H61B H 0.627469 0.574266 0.660365 0.129 Uiso 0.265(9) 1 calc R U P A 1 C62 C 0.5479(14) 0.5934(11) 0.7371(12) 0.116(3) Uani 0.265(9) 1 d D U P A 1 H62A H 0.499262 0.607923 0.710106 0.140 Uiso 0.265(9) 1 calc R U P A 1 H62B H 0.576114 0.632312 0.758025 0.140 Uiso 0.265(9) 1 calc R U P A 1 C63 C 0.5317(12) 0.5366(13) 0.7909(13) 0.115(3) Uani 0.265(9) 1 d D U P A 1 H63A H 0.503818 0.553866 0.829406 0.138 Uiso 0.265(9) 1 calc R U P A 1 H63B H 0.502230 0.498385 0.769763 0.138 Uiso 0.265(9) 1 calc R U P A 1 C64 C 0.6198(13) 0.5191(18) 0.8121(9) 0.104(3) Uani 0.265(9) 1 d D U P A 1 H64A H 0.642343 0.550820 0.846779 0.125 Uiso 0.265(9) 1 calc R U P A 1 H64B H 0.624090 0.473506 0.831079 0.125 Uiso 0.265(9) 1 calc R U P A 1 N1 N 0.7003(2) 0.44537(16) 0.53033(17) 0.0544(9) Uani 1 1 d . . . . . N3 N 0.83685(18) 0.53851(15) 0.69862(16) 0.0465(8) Uani 1 1 d . . . . . N4 N 0.8828(2) 0.41804(17) 0.87792(17) 0.0553(9) Uani 1 1 d . . . . . N5 N 0.7580(2) 0.52214(18) 0.99235(19) 0.0710(10) Uani 1 1 d D U . . . C39 C 0.6758(5) 0.5075(5) 1.0112(7) 0.089(2) Uani 0.71(2) 1 d D U P B 1 H39A H 0.677836 0.472013 1.046096 0.106 Uiso 0.71(2) 1 calc R U P B 1 H39B H 0.643332 0.491083 0.970770 0.106 Uiso 0.71(2) 1 calc R U P B 1 C40 C 0.6367(6) 0.5702(5) 1.0390(7) 0.098(2) Uani 0.71(2) 1 d D U P B 1 H40A H 0.628857 0.603769 1.002365 0.118 Uiso 0.71(2) 1 calc R U P B 1 H40B H 0.584231 0.558396 1.053916 0.118 Uiso 0.71(2) 1 calc R U P B 1 C41 C 0.6881(7) 0.6003(6) 1.0990(6) 0.104(2) Uani 0.71(2) 1 d D U P B 1 H41A H 0.684431 0.571541 1.139336 0.124 Uiso 0.71(2) 1 calc R U P B 1 H41B H 0.666790 0.644606 1.109726 0.124 Uiso 0.71(2) 1 calc R U P B 1 C42 C 0.7757(7) 0.6078(6) 1.0851(7) 0.099(2) Uani 0.71(2) 1 d D U P B 1 H42A H 0.781488 0.645903 1.054105 0.119 Uiso 0.71(2) 1 calc R U P B 1 H42B H 0.807427 0.617397 1.128225 0.119 Uiso 0.71(2) 1 calc R U P B 1 C43 C 0.8075(6) 0.5447(6) 1.0532(5) 0.085(2) Uani 0.71(2) 1 d D U P B 1 H43A H 0.861835 0.553344 1.040479 0.102 Uiso 0.71(2) 1 calc R U P B 1 H43B H 0.810510 0.508597 1.087463 0.102 Uiso 0.71(2) 1 calc R U P B 1 N6 N 0.81772(19) 0.32727(16) 0.68276(16) 0.0480(8) Uani 1 1 d . . . . . C1 C 0.7350(2) 0.4660(2) 0.5936(2) 0.0502(10) Uani 1 1 d . . . . . C2 C 0.7795(2) 0.52445(19) 0.5810(2) 0.0479(10) Uani 1 1 d . . . . . C3 C 0.7719(2) 0.5398(2) 0.5079(2) 0.0512(10) Uani 1 1 d . . . . . C4 C 0.8023(3) 0.5894(2) 0.4651(2) 0.0663(12) Uani 1 1 d . . . . . H4 H 0.836521 0.623267 0.483736 0.080 Uiso 1 1 calc R U . . . C5 C 0.7808(3) 0.5872(3) 0.3947(3) 0.0894(17) Uani 1 1 d . . . . . H5 H 0.800458 0.620099 0.365958 0.107 Uiso 1 1 calc R U . . . C6 C 0.7300(3) 0.5367(3) 0.3663(3) 0.0946(17) Uani 1 1 d . . . . . H6 H 0.716235 0.536688 0.318794 0.113 Uiso 1 1 calc R U . . . C7 C 0.6998(3) 0.4868(3) 0.4061(2) 0.0784(14) Uani 1 1 d . . . . . H7 H 0.666454 0.452833 0.386412 0.094 Uiso 1 1 calc R U . . . C8 C 0.7208(2) 0.4887(2) 0.4777(2) 0.0579(11) Uani 1 1 d . . . . . C9 C 0.6461(3) 0.3875(2) 0.5192(2) 0.0633(12) Uani 1 1 d . . . . . H9A H 0.659784 0.353300 0.554246 0.076 Uiso 1 1 calc R U . . . H9B H 0.653294 0.367507 0.474275 0.076 Uiso 1 1 calc R U . . . C10 C 0.5599(3) 0.4077(2) 0.5221(3) 0.0827(15) Uani 1 1 d D . . . . H10A H 0.551052 0.421962 0.568829 0.099 Uiso 0.547(5) 1 calc R U P C 1 H10B H 0.548133 0.445990 0.491409 0.099 Uiso 0.547(5) 1 calc R U P C 1 H10C H 0.555344 0.436531 0.562214 0.099 Uiso 0.453(5) 1 calc R U P C 2 H10D H 0.543287 0.434188 0.481183 0.099 Uiso 0.453(5) 1 calc R U P C 2 C16 C 0.8297(2) 0.55879(19) 0.6348(2) 0.0501(10) Uani 1 1 d . . . . . H16 H 0.858121 0.597204 0.622934 0.060 Uiso 1 1 calc R U . . . C17 C 0.8908(2) 0.57702(19) 0.74661(19) 0.0478(10) Uani 1 1 d . . . . . C18 C 0.8647(3) 0.6376(2) 0.7771(2) 0.0592(11) Uani 1 1 d . . . . . C19 C 0.9189(3) 0.6710(2) 0.8246(2) 0.0728(13) Uani 1 1 d . . . . . H19 H 0.902831 0.711246 0.844615 0.087 Uiso 1 1 calc R U . . . C20 C 0.9944(3) 0.6467(3) 0.8426(2) 0.0729(14) Uani 1 1 d . . . . . H20 H 1.028925 0.669634 0.874794 0.087 Uiso 1 1 calc R U . . . C21 C 1.0187(3) 0.5879(2) 0.8126(2) 0.0669(13) Uani 1 1 d . . . . . H21 H 1.070017 0.571040 0.825441 0.080 Uiso 1 1 calc R U . . . C22 C 0.9687(3) 0.55210(19) 0.76301(19) 0.0515(11) Uani 1 1 d . . . . . C23 C 0.7825(3) 0.6688(2) 0.7585(3) 0.0762(14) Uani 1 1 d . . . . . H23 H 0.747733 0.633285 0.736718 0.091 Uiso 1 1 calc R U . . . C24 C 0.7864(4) 0.7260(3) 0.7071(3) 0.120(2) Uani 1 1 d . . . . . H24A H 0.819376 0.761931 0.727461 0.180 Uiso 1 1 calc R U . . . H24B H 0.732930 0.742874 0.694976 0.180 Uiso 1 1 calc R U . . . H24C H 0.809206 0.709653 0.666301 0.180 Uiso 1 1 calc R U . . . C25 C 0.7434(3) 0.6938(3) 0.8231(3) 0.127(2) Uani 1 1 d . . . . . H25A H 0.744580 0.658071 0.856890 0.190 Uiso 1 1 calc R U . . . H25B H 0.688474 0.706640 0.810464 0.190 Uiso 1 1 calc R U . . . H25C H 0.772681 0.732369 0.842252 0.190 Uiso 1 1 calc R U . . . C26 C 1.0016(3) 0.4925(2) 0.7235(2) 0.0578(11) Uani 1 1 d . . . . . H26 H 0.956056 0.463728 0.706747 0.069 Uiso 1 1 calc R U . . . C27 C 1.0625(3) 0.4483(2) 0.7666(2) 0.0777(14) Uani 1 1 d . . . . . H27A H 1.112290 0.472677 0.775199 0.117 Uiso 1 1 calc R U . . . H27B H 1.072064 0.407228 0.741690 0.117 Uiso 1 1 calc R U . . . H27C H 1.041372 0.437130 0.809857 0.117 Uiso 1 1 calc R U . . . C28 C 1.0403(3) 0.5213(2) 0.6600(2) 0.0799(14) Uani 1 1 d . . . . . H28A H 0.999674 0.543157 0.629759 0.120 Uiso 1 1 calc R U . . . H28B H 1.064298 0.485008 0.635747 0.120 Uiso 1 1 calc R U . . . H28C H 1.081105 0.553807 0.675100 0.120 Uiso 1 1 calc R U . . . C29 C 0.8477(2) 0.4001(2) 0.8138(2) 0.0531(11) Uani 1 1 d . . . . . C30 C 0.8833(2) 0.3377(2) 0.7972(2) 0.0507(10) Uani 1 1 d . . . . . C31 C 0.9417(3) 0.3180(2) 0.8530(2) 0.0571(11) Uani 1 1 d . . . . . C32 C 0.9961(3) 0.2642(3) 0.8646(2) 0.0771(14) Uani 1 1 d . . . . . H32 H 0.999189 0.229627 0.832209 0.092 Uiso 1 1 calc R U . . . C33 C 1.0454(3) 0.2639(3) 0.9261(3) 0.0967(18) Uani 1 1 d . . . . . H33 H 1.082761 0.229138 0.934354 0.116 Uiso 1 1 calc R U . . . C34 C 1.0400(3) 0.3146(3) 0.9754(3) 0.0873(16) Uani 1 1 d . . . . . H34 H 1.072802 0.312114 1.016546 0.105 Uiso 1 1 calc R U . . . C35 C 0.9875(3) 0.3684(3) 0.9654(2) 0.0750(14) Uani 1 1 d . . . . . H35 H 0.984535 0.402414 0.998463 0.090 Uiso 1 1 calc R U . . . C36 C 0.9391(3) 0.3696(2) 0.9035(2) 0.0599(12) Uani 1 1 d . . . . . C37 C 0.8597(3) 0.4790(2) 0.9159(2) 0.0641(12) Uani 1 1 d . . . . . H37A H 0.841361 0.514088 0.883190 0.077 Uiso 1 1 calc R U . . . H37B H 0.906332 0.496223 0.943841 0.077 Uiso 1 1 calc R U . . . C38 C 0.7934(3) 0.4622(2) 0.9621(2) 0.0731(13) Uani 1 1 d D . . . . H38A H 0.751173 0.437440 0.935228 0.088 Uiso 1 1 calc R U . . . H38B H 0.814962 0.432660 0.999130 0.088 Uiso 1 1 calc R U . . . C44 C 0.8679(2) 0.3043(2) 0.7323(2) 0.0532(11) Uani 1 1 d . . . . . H44 H 0.895166 0.264009 0.724911 0.064 Uiso 1 1 calc R U . . . C45 C 0.8094(2) 0.28896(19) 0.6186(2) 0.0502(10) Uani 1 1 d . . . . . C46 C 0.8519(2) 0.3119(2) 0.5635(2) 0.0515(10) Uani 1 1 d . . . . . C47 C 0.8405(3) 0.2775(2) 0.5007(2) 0.0711(13) Uani 1 1 d . . . . . H47 H 0.868410 0.291501 0.463431 0.085 Uiso 1 1 calc R U . . . C48 C 0.7885(3) 0.2231(3) 0.4927(3) 0.0858(16) Uani 1 1 d . . . . . H48 H 0.780962 0.201283 0.450098 0.103 Uiso 1 1 calc R U . . . C49 C 0.7478(3) 0.2010(2) 0.5470(3) 0.0798(15) Uani 1 1 d . . . . . H49 H 0.712876 0.164199 0.540750 0.096 Uiso 1 1 calc R U . . . C50 C 0.7577(3) 0.2325(2) 0.6111(2) 0.0618(12) Uani 1 1 d . . . . . C51 C 0.9141(2) 0.3681(2) 0.5732(2) 0.0531(11) Uani 1 1 d . . . . . H51 H 0.895805 0.399897 0.607511 0.064 Uiso 1 1 calc R U . . . C52 C 0.9950(3) 0.3377(2) 0.6029(2) 0.0690(13) Uani 1 1 d . . . . . H52A H 0.988486 0.318382 0.647665 0.104 Uiso 1 1 calc R U . . . H52B H 1.035130 0.372777 0.607246 0.104 Uiso 1 1 calc R U . . . H52C H 1.011668 0.302882 0.572379 0.104 Uiso 1 1 calc R U . . . C53 C 0.9258(3) 0.4082(2) 0.5073(2) 0.0797(14) Uani 1 1 d . . . . . H53A H 0.953158 0.380393 0.475909 0.120 Uiso 1 1 calc R U . . . H53B H 0.957437 0.448022 0.518831 0.120 Uiso 1 1 calc R U . . . H53C H 0.874136 0.421460 0.485862 0.120 Uiso 1 1 calc R U . . . C54 C 0.7145(3) 0.2039(2) 0.6703(3) 0.0845(15) Uani 1 1 d D U . . . H54 H 0.711902 0.239986 0.704949 0.101 Uiso 0.81(3) 1 calc R U P D 1 H54A H 0.717259 0.238334 0.706995 0.101 Uiso 0.19(3) 1 calc R U P D 2 C55 C 0.6273(5) 0.1783(9) 0.6520(9) 0.114(4) Uani 0.81(3) 1 d D U P D 1 H55A H 0.595559 0.214206 0.630104 0.171 Uiso 0.81(3) 1 calc R U P D 1 H55B H 0.604038 0.164509 0.693539 0.171 Uiso 0.81(3) 1 calc R U P D 1 H55C H 0.628360 0.140335 0.620944 0.171 Uiso 0.81(3) 1 calc R U P D 1 C56 C 0.7675(10) 0.1451(6) 0.7044(5) 0.109(3) Uani 0.81(3) 1 d D U P D 1 H56A H 0.771118 0.108870 0.671587 0.163 Uiso 0.81(3) 1 calc R U P D 1 H56B H 0.743197 0.128469 0.744397 0.163 Uiso 0.81(3) 1 calc R U P D 1 H56C H 0.820559 0.161998 0.717983 0.163 Uiso 0.81(3) 1 calc R U P D 1 C57 C 0.6259(3) 0.3663(2) 0.7352(2) 0.0769(13) Uani 1 1 d D U . . . H57A H 0.583524 0.398637 0.721360 0.092 Uiso 0.935(3) 1 calc R U P E 1 H57B H 0.624789 0.333903 0.697417 0.092 Uiso 0.935(3) 1 calc R U P E 1 H57C H 0.602458 0.364121 0.687725 0.092 Uiso 0.065(3) 1 calc R U P E 2 H57D H 0.649985 0.321887 0.743315 0.092 Uiso 0.065(3) 1 calc R U P E 2 Si1 Si 0.57951(12) 0.31700(10) 0.80282(9) 0.0899(7) Uani 0.935(3) 1 d D U P E 1 C58 C 0.5661(5) 0.3667(4) 0.8829(3) 0.134(3) Uani 0.935(3) 1 d D U P E 1 H58A H 0.618029 0.378908 0.904574 0.200 Uiso 0.935(3) 1 calc R U P E 1 H58B H 0.537693 0.339602 0.914199 0.200 Uiso 0.935(3) 1 calc R U P E 1 H58C H 0.535750 0.407091 0.871087 0.200 Uiso 0.935(3) 1 calc R U P E 1 C59 C 0.4783(4) 0.2805(4) 0.7727(4) 0.133(3) Uani 0.935(3) 1 d D U P E 1 H59A H 0.440506 0.316732 0.762786 0.199 Uiso 0.935(3) 1 calc R U P E 1 H59B H 0.459652 0.251949 0.808277 0.199 Uiso 0.935(3) 1 calc R U P E 1 H59C H 0.483087 0.254076 0.731497 0.199 Uiso 0.935(3) 1 calc R U P E 1 C60 C 0.6427(4) 0.2426(3) 0.8357(3) 0.136(3) Uani 0.935(3) 1 d D U P E 1 H60A H 0.639099 0.207007 0.801693 0.204 Uiso 0.935(3) 1 calc R U P E 1 H60B H 0.623444 0.226275 0.878010 0.204 Uiso 0.935(3) 1 calc R U P E 1 H60C H 0.697947 0.256712 0.844028 0.204 Uiso 0.935(3) 1 calc R U P E 1 N2 N 0.5048(7) 0.3513(6) 0.5017(5) 0.088(2) Uani 0.547(5) 1 d D U P C 1 C11 C 0.4249(6) 0.3745(5) 0.4760(7) 0.108(2) Uani 0.547(5) 1 d D U P C 1 H11A H 0.429708 0.403771 0.436295 0.129 Uiso 0.547(5) 1 calc R U P C 1 H11B H 0.402026 0.401201 0.511736 0.129 Uiso 0.547(5) 1 calc R U P C 1 C12 C 0.3678(7) 0.3162(6) 0.4551(6) 0.115(2) Uani 0.547(5) 1 d D U P C 1 H12A H 0.387503 0.291060 0.416839 0.138 Uiso 0.547(5) 1 calc R U P C 1 H12B H 0.314519 0.333660 0.440647 0.138 Uiso 0.547(5) 1 calc R U P C 1 C13 C 0.3638(8) 0.2700(10) 0.5179(8) 0.118(3) Uani 0.547(5) 1 d D U P C 1 H13A H 0.342839 0.294800 0.555859 0.142 Uiso 0.547(5) 1 calc R U P C 1 H13B H 0.328403 0.231699 0.506448 0.142 Uiso 0.547(5) 1 calc R U P C 1 C14 C 0.4471(6) 0.2456(6) 0.5382(7) 0.127(3) Uani 0.547(5) 1 d D U P C 1 H14A H 0.469062 0.222533 0.499636 0.152 Uiso 0.547(5) 1 calc R U P C 1 H14B H 0.446922 0.214191 0.576750 0.152 Uiso 0.547(5) 1 calc R U P C 1 C15 C 0.4984(7) 0.3090(6) 0.5592(6) 0.114(2) Uani 0.547(5) 1 d D U P C 1 H15A H 0.473392 0.333750 0.595163 0.137 Uiso 0.547(5) 1 calc R U P C 1 H15B H 0.551743 0.294908 0.577662 0.137 Uiso 0.547(5) 1 calc R U P C 1 N2A N 0.5052(9) 0.3500(8) 0.5261(6) 0.092(3) Uani 0.453(5) 1 d D U P C 2 C11A C 0.4705(9) 0.3383(7) 0.4592(7) 0.112(3) Uani 0.453(5) 1 d D U P C 2 H11C H 0.512919 0.332056 0.428211 0.134 Uiso 0.453(5) 1 calc R U P C 2 H11D H 0.439292 0.377860 0.443588 0.134 Uiso 0.453(5) 1 calc R U P C 2 C12A C 0.4158(9) 0.2761(7) 0.4551(8) 0.125(3) Uani 0.453(5) 1 d D U P C 2 H12C H 0.391119 0.272116 0.408163 0.150 Uiso 0.453(5) 1 calc R U P C 2 H12D H 0.448671 0.235975 0.464678 0.150 Uiso 0.453(5) 1 calc R U P C 2 C13A C 0.3512(10) 0.2777(14) 0.5036(8) 0.119(3) Uani 0.453(5) 1 d D U P C 2 H13C H 0.324762 0.233807 0.504924 0.143 Uiso 0.453(5) 1 calc R U P C 2 H13D H 0.311149 0.311827 0.489484 0.143 Uiso 0.453(5) 1 calc R U P C 2 C14A C 0.3934(8) 0.2951(7) 0.5743(7) 0.117(3) Uani 0.453(5) 1 d D U P C 2 H14C H 0.353137 0.300208 0.607446 0.141 Uiso 0.453(5) 1 calc R U P C 2 H14D H 0.428433 0.257702 0.589581 0.141 Uiso 0.453(5) 1 calc R U P C 2 C15A C 0.4421(7) 0.3585(6) 0.5734(7) 0.098(2) Uani 0.453(5) 1 d D U P C 2 H15C H 0.407618 0.396352 0.558459 0.118 Uiso 0.453(5) 1 calc R U P C 2 H15D H 0.466098 0.368184 0.619629 0.118 Uiso 0.453(5) 1 calc R U P C 2 C55A C 0.6263(15) 0.204(3) 0.636(3) 0.098(7) Uani 0.19(3) 1 d D U P D 2 H55D H 0.618547 0.176624 0.594792 0.147 Uiso 0.19(3) 1 d R U P D 2 H55E H 0.616986 0.251034 0.623562 0.147 Uiso 0.19(3) 1 d R U P D 2 H55F H 0.589146 0.190394 0.668422 0.147 Uiso 0.19(3) 1 d R U P D 2 C56A C 0.735(4) 0.134380 0.7053(19) 0.101(8) Uani 0.19(3) 1 d D U P D 2 H56D H 0.784101 0.110740 0.698548 0.151 Uiso 0.19(3) 1 d R U P D 2 H56E H 0.689721 0.105610 0.691708 0.151 Uiso 0.19(3) 1 d R U P D 2 H56F H 0.733711 0.146240 0.753318 0.151 Uiso 0.19(3) 1 d R U P D 2 Si1A Si 0.5345(12) 0.3551(14) 0.7803(12) 0.104(4) Uani 0.065(3) 1 d D U P E 2 C58A C 0.528(3) 0.410(4) 0.858(3) 0.121(9) Uani 0.065(3) 1 d D U P E 2 H58D H 0.519897 0.456599 0.843001 0.182 Uiso 0.065(3) 1 calc R U P E 2 H58E H 0.577968 0.407219 0.886564 0.182 Uiso 0.065(3) 1 calc R U P E 2 H58F H 0.484432 0.395804 0.883162 0.182 Uiso 0.065(3) 1 calc R U P E 2 C59A C 0.4399(13) 0.377(4) 0.726(3) 0.121(12) Uani 0.065(3) 1 d D U P E 2 H59D H 0.396449 0.382742 0.755656 0.181 Uiso 0.065(3) 1 calc R U P E 2 H59E H 0.426890 0.341605 0.693514 0.181 Uiso 0.065(3) 1 calc R U P E 2 H59F H 0.447648 0.419019 0.701968 0.181 Uiso 0.065(3) 1 calc R U P E 2 C60A C 0.519(3) 0.266(2) 0.810(4) 0.111(7) Uani 0.065(3) 1 d D U P E 2 H60D H 0.569944 0.245050 0.821570 0.167 Uiso 0.065(3) 1 calc R U P E 2 H60E H 0.489241 0.241113 0.773985 0.167 Uiso 0.065(3) 1 calc R U P E 2 H60F H 0.488477 0.267050 0.850470 0.167 Uiso 0.065(3) 1 calc R U P E 2 C39A C 0.6939(14) 0.4993(11) 1.0346(14) 0.090(3) Uani 0.29(2) 1 d D U P B 2 H39C H 0.716673 0.468397 1.070013 0.108 Uiso 0.29(2) 1 calc R U P B 2 H39D H 0.653848 0.474381 1.005490 0.108 Uiso 0.29(2) 1 calc R U P B 2 C40A C 0.6526(14) 0.5578(13) 1.0693(17) 0.098(3) Uani 0.29(2) 1 d D U P B 2 H40C H 0.610165 0.540724 1.096224 0.118 Uiso 0.29(2) 1 calc R U P B 2 H40D H 0.628982 0.589143 1.034774 0.118 Uiso 0.29(2) 1 calc R U P B 2 C41A C 0.7178(19) 0.5936(14) 1.1167(12) 0.102(3) Uani 0.29(2) 1 d D U P B 2 H41C H 0.694631 0.629977 1.142436 0.122 Uiso 0.29(2) 1 calc R U P B 2 H41D H 0.744457 0.561725 1.149200 0.122 Uiso 0.29(2) 1 calc R U P B 2 C42A C 0.7773(18) 0.6219(12) 1.0674(15) 0.098(3) Uani 0.29(2) 1 d D U P B 2 H42C H 0.749134 0.648927 1.031250 0.117 Uiso 0.29(2) 1 calc R U P B 2 H42D H 0.817532 0.650175 1.092497 0.117 Uiso 0.29(2) 1 calc R U P B 2 C43A C 0.8169(12) 0.5605(13) 1.0365(14) 0.086(3) Uani 0.29(2) 1 d D U P B 2 H43C H 0.860243 0.575475 1.009435 0.104 Uiso 0.29(2) 1 calc R U P B 2 H43D H 0.839943 0.531450 1.073406 0.104 Uiso 0.29(2) 1 calc R U P B 2 C61A C 0.6024(7) 0.5567(9) 0.7021(4) 0.106(2) Uani 0.735(9) 1 d D U P A 2 H61C H 0.595328 0.532366 0.658439 0.127 Uiso 0.735(9) 1 calc R U P A 2 H61D H 0.617825 0.603181 0.693003 0.127 Uiso 0.735(9) 1 calc R U P A 2 C62A C 0.5254(5) 0.5548(5) 0.7394(5) 0.123(2) Uani 0.735(9) 1 d D U P A 2 H62C H 0.500016 0.510375 0.736751 0.147 Uiso 0.735(9) 1 calc R U P A 2 H62D H 0.487044 0.589162 0.722387 0.147 Uiso 0.735(9) 1 calc R U P A 2 C63A C 0.5637(5) 0.571270 0.8148(4) 0.116(2) Uani 0.735(9) 1 d D U P A 2 H63C H 0.572991 0.619662 0.820648 0.139 Uiso 0.735(9) 1 calc R U P A 2 H63D H 0.529055 0.555730 0.849543 0.139 Uiso 0.735(9) 1 calc R U P A 2 C64A C 0.6426(5) 0.5324(6) 0.8194(4) 0.103(2) Uani 0.735(9) 1 d D U P A 2 H64C H 0.684426 0.557813 0.845967 0.123 Uiso 0.735(9) 1 calc R U P A 2 H64D H 0.636396 0.488634 0.841364 0.123 Uiso 0.735(9) 1 calc R U P A 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 Y1 0.0547(3) 0.0459(2) 0.0519(3) 0.0015(2) 0.01064(18) 0.0031(2) O1 0.078(2) 0.073(2) 0.102(2) 0.0081(19) 0.0325(19) 0.0198(18) C61 0.093(5) 0.095(6) 0.136(6) 0.001(5) 0.018(5) 0.028(5) C62 0.100(5) 0.103(6) 0.149(5) -0.002(5) 0.028(5) 0.027(5) C63 0.104(5) 0.108(6) 0.137(6) -0.004(5) 0.040(5) 0.020(5) C64 0.101(6) 0.097(6) 0.120(5) -0.002(5) 0.044(5) 0.017(5) N1 0.053(2) 0.056(2) 0.054(2) -0.0028(18) 0.0011(18) -0.0032(17) N3 0.051(2) 0.0421(18) 0.047(2) -0.0014(16) 0.0112(16) 0.0013(16) N4 0.063(2) 0.057(2) 0.047(2) 0.0017(17) 0.0144(18) -0.0035(19) N5 0.080(3) 0.062(2) 0.073(2) -0.006(2) 0.020(2) 0.003(2) C39 0.095(5) 0.082(4) 0.091(5) -0.007(4) 0.023(4) 0.005(4) C40 0.101(4) 0.097(4) 0.100(5) -0.019(4) 0.027(4) 0.021(4) C41 0.112(5) 0.095(4) 0.105(5) -0.030(4) 0.017(4) 0.025(4) C42 0.114(4) 0.087(4) 0.098(5) -0.020(4) 0.014(4) 0.012(4) C43 0.097(4) 0.071(4) 0.087(5) -0.015(4) 0.009(4) 0.011(4) N6 0.053(2) 0.0448(19) 0.048(2) 0.0007(16) 0.0149(17) 0.0011(16) C1 0.051(3) 0.046(2) 0.054(3) -0.005(2) 0.003(2) 0.006(2) C2 0.051(3) 0.043(2) 0.049(2) -0.003(2) 0.005(2) 0.006(2) C3 0.049(3) 0.054(3) 0.051(3) 0.004(2) 0.004(2) 0.009(2) C4 0.063(3) 0.075(3) 0.061(3) 0.010(2) 0.009(2) 0.005(2) C5 0.083(4) 0.117(5) 0.070(4) 0.031(3) 0.015(3) 0.002(3) C6 0.095(4) 0.141(5) 0.048(3) 0.009(3) 0.005(3) -0.002(4) C7 0.071(3) 0.103(4) 0.059(3) -0.004(3) -0.005(3) -0.004(3) C8 0.049(3) 0.073(3) 0.051(3) -0.006(2) 0.003(2) 0.011(2) C9 0.064(3) 0.061(3) 0.064(3) -0.011(2) -0.005(2) -0.006(2) C10 0.057(3) 0.066(3) 0.125(4) -0.001(3) 0.000(3) 0.000(3) C16 0.050(3) 0.045(2) 0.056(3) 0.004(2) 0.012(2) 0.000(2) C17 0.053(3) 0.050(3) 0.041(2) 0.0037(19) 0.0063(19) -0.009(2) C18 0.069(3) 0.052(3) 0.058(3) -0.010(2) 0.013(2) -0.006(2) C19 0.091(4) 0.063(3) 0.066(3) -0.020(3) 0.015(3) -0.011(3) C20 0.086(4) 0.071(3) 0.060(3) -0.014(3) 0.000(3) -0.019(3) C21 0.062(3) 0.081(3) 0.057(3) 0.002(3) -0.005(2) -0.006(3) C22 0.058(3) 0.051(3) 0.045(2) 0.0000(19) 0.006(2) -0.009(2) C23 0.074(3) 0.061(3) 0.095(4) -0.024(3) 0.014(3) 0.001(3) C24 0.121(5) 0.092(4) 0.143(5) 0.014(4) -0.013(4) 0.027(4) C25 0.101(5) 0.118(5) 0.166(6) -0.052(5) 0.044(4) 0.015(4) C26 0.057(3) 0.063(3) 0.053(3) 0.000(2) 0.005(2) -0.001(2) C27 0.075(3) 0.074(3) 0.084(3) 0.008(3) 0.007(3) 0.005(3) C28 0.090(4) 0.086(4) 0.066(3) 0.001(3) 0.024(3) 0.012(3) C29 0.060(3) 0.058(3) 0.043(2) 0.005(2) 0.014(2) -0.008(2) C30 0.058(3) 0.049(3) 0.047(2) 0.006(2) 0.017(2) 0.004(2) C31 0.064(3) 0.063(3) 0.047(2) 0.014(2) 0.019(2) 0.010(2) C32 0.082(4) 0.089(4) 0.062(3) 0.018(3) 0.017(3) 0.019(3) C33 0.090(4) 0.122(5) 0.080(4) 0.032(4) 0.020(3) 0.033(4) C34 0.079(4) 0.127(5) 0.054(3) 0.021(3) -0.004(3) 0.015(4) C35 0.074(3) 0.098(4) 0.053(3) 0.014(3) 0.006(3) 0.001(3) C36 0.061(3) 0.071(3) 0.048(3) 0.017(2) 0.007(2) -0.005(2) C37 0.077(3) 0.063(3) 0.053(3) -0.001(2) 0.012(2) -0.005(2) C38 0.089(4) 0.063(3) 0.071(3) -0.010(3) 0.024(3) 0.000(3) C44 0.061(3) 0.041(2) 0.061(3) 0.007(2) 0.026(2) 0.001(2) C45 0.053(3) 0.042(2) 0.056(3) -0.008(2) 0.008(2) 0.007(2) C46 0.055(3) 0.048(2) 0.052(2) -0.007(2) 0.011(2) 0.006(2) C47 0.079(4) 0.074(3) 0.061(3) -0.012(3) 0.017(3) 0.008(3) C48 0.098(4) 0.078(4) 0.080(4) -0.037(3) 0.002(3) -0.002(3) C49 0.075(4) 0.062(3) 0.104(4) -0.028(3) 0.019(3) -0.014(3) C50 0.062(3) 0.048(3) 0.077(3) -0.015(2) 0.018(2) 0.001(2) C51 0.060(3) 0.049(2) 0.052(2) -0.001(2) 0.015(2) 0.005(2) C52 0.072(3) 0.062(3) 0.075(3) 0.002(2) 0.017(3) -0.002(2) C53 0.096(4) 0.071(3) 0.075(3) 0.014(3) 0.023(3) 0.005(3) C54 0.083(4) 0.060(3) 0.116(4) -0.019(3) 0.042(3) -0.016(3) C55 0.099(5) 0.088(8) 0.162(8) -0.026(7) 0.061(5) -0.046(5) C56 0.115(7) 0.065(4) 0.155(6) 0.023(4) 0.070(5) -0.010(4) C57 0.074(3) 0.074(3) 0.086(3) -0.008(3) 0.024(3) -0.007(3) Si1 0.0905(14) 0.0954(14) 0.0879(12) -0.0117(10) 0.0328(10) -0.0308(11) C58 0.158(6) 0.120(6) 0.131(5) -0.018(5) 0.067(5) -0.033(5) C59 0.099(5) 0.159(6) 0.142(6) 0.007(5) 0.017(4) -0.058(5) C60 0.174(7) 0.132(6) 0.103(5) 0.028(4) 0.013(5) 0.000(5) N2 0.049(4) 0.086(4) 0.127(6) 0.003(4) -0.009(4) -0.012(3) C11 0.068(4) 0.106(5) 0.147(5) 0.004(4) -0.008(4) -0.012(4) C12 0.074(5) 0.115(5) 0.151(5) -0.012(5) -0.019(5) -0.010(4) C13 0.074(5) 0.113(5) 0.166(6) -0.008(5) 0.002(5) -0.032(4) C14 0.089(5) 0.109(5) 0.179(6) 0.010(5) -0.010(5) -0.031(4) C15 0.079(4) 0.108(5) 0.151(6) 0.013(5) -0.020(4) -0.028(4) N2A 0.055(4) 0.083(4) 0.138(6) 0.002(5) -0.001(4) -0.015(4) C11A 0.076(5) 0.111(5) 0.147(6) -0.010(5) 0.008(5) -0.019(4) C12A 0.088(5) 0.122(5) 0.163(5) -0.020(5) -0.001(5) -0.024(4) C13A 0.075(5) 0.113(5) 0.167(6) -0.009(5) 0.000(5) -0.028(5) C14A 0.081(5) 0.117(5) 0.154(6) 0.006(5) 0.008(5) -0.035(4) C15A 0.065(4) 0.100(5) 0.129(5) -0.002(5) 0.001(4) -0.022(4) C55A 0.090(12) 0.074(15) 0.140(14) -0.007(13) 0.070(12) -0.041(12) C56A 0.102(15) 0.063(12) 0.142(13) -0.004(12) 0.039(14) -0.033(12) Si1A 0.100(6) 0.104(6) 0.109(6) -0.005(6) 0.018(6) -0.022(6) C58A 0.131(15) 0.114(15) 0.125(15) -0.007(15) 0.050(15) -0.018(15) C59A 0.11(2) 0.12(2) 0.13(2) 0.00(2) 0.02(2) -0.02(2) C60A 0.098(12) 0.124(12) 0.113(12) -0.003(12) 0.018(12) -0.038(12) C39A 0.096(6) 0.084(5) 0.092(6) -0.012(5) 0.026(5) 0.009(5) C40A 0.104(5) 0.093(5) 0.099(6) -0.016(5) 0.021(5) 0.016(5) C41A 0.109(6) 0.096(5) 0.102(6) -0.025(5) 0.019(5) 0.019(5) C42A 0.109(5) 0.086(5) 0.099(6) -0.025(5) 0.017(5) 0.010(5) C43A 0.096(5) 0.075(6) 0.089(6) -0.017(5) 0.016(5) 0.007(5) C61A 0.092(4) 0.093(5) 0.132(5) -0.001(4) 0.013(4) 0.031(4) C62A 0.100(4) 0.107(5) 0.163(5) 0.003(5) 0.026(4) 0.025(4) C63A 0.105(5) 0.107(5) 0.141(5) -0.012(4) 0.045(4) 0.018(4) C64A 0.108(5) 0.091(5) 0.115(4) -0.001(4) 0.049(4) 0.014(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 Y1 O1 2.403(4) . ? Y1 N3 2.634(5) . ? Y1 N6 2.485(5) . ? Y1 C1 2.485(6) . ? Y1 C29 2.488(5) . ? Y1 C57 2.424(6) . ? O1 C61 1.457(15) . ? O1 C64 1.469(14) . ? O1 C61A 1.444(8) . ? O1 C64A 1.443(8) . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C61 C62 1.545(16) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C62 C63 1.567(15) . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C63 C64 1.528(15) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? N1 C1 1.374(5) . ? N1 C8 1.393(5) . ? N1 C9 1.458(5) . ? N3 C16 1.295(5) . ? N3 C17 1.453(5) . ? N4 C29 1.376(5) . ? N4 C36 1.398(5) . ? N4 C37 1.473(5) . ? N5 C39 1.472(8) . ? N5 C43 1.453(8) . ? N5 C38 1.461(5) . ? N5 C39A 1.467(13) . ? N5 C43A 1.457(13) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C39 C40 1.513(8) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 C41 1.507(9) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 C42 1.511(10) . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 C43 1.501(9) . ? C43 H43A 0.9700 . ? C43 H43B 0.9700 . ? N6 C44 1.301(5) . ? N6 C45 1.450(5) . ? C1 C2 1.400(6) . ? C2 C3 1.444(6) . ? C2 C16 1.449(5) . ? C3 C4 1.401(6) . ? C3 C8 1.412(6) . ? C4 H4 0.9300 . ? C4 C5 1.382(7) . ? C5 H5 0.9300 . ? C5 C6 1.389(7) . ? C6 H6 0.9300 . ? C6 C7 1.369(7) . ? C7 H7 0.9300 . ? C7 C8 1.402(6) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.493(6) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 H10C 0.9700 . ? C10 H10D 0.9700 . ? C10 N2 1.472(10) . ? C10 N2A 1.461(12) . ? C16 H16 0.9300 . ? C17 C18 1.414(6) . ? C17 C22 1.398(6) . ? C18 C19 1.400(6) . ? C18 C23 1.514(7) . ? C19 H19 0.9300 . ? C19 C20 1.363(7) . ? C20 H20 0.9300 . ? C20 C21 1.370(6) . ? C21 H21 0.9300 . ? C21 C22 1.407(6) . ? C22 C26 1.526(6) . ? C23 H23 0.9800 . ? C23 C24 1.507(7) . ? C23 C25 1.538(7) . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26 0.9800 . ? C26 C27 1.531(6) . ? C26 C28 1.540(6) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C30 1.411(6) . ? C30 C31 1.446(6) . ? C30 C44 1.424(6) . ? C31 C32 1.399(6) . ? C31 C36 1.412(6) . ? C32 H32 0.9300 . ? C32 C33 1.390(7) . ? C33 H33 0.9300 . ? C33 C34 1.389(7) . ? C34 H34 0.9300 . ? C34 C35 1.376(7) . ? C35 H35 0.9300 . ? C35 C36 1.390(6) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 C38 1.512(6) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C44 H44 0.9300 . ? C45 C46 1.400(6) . ? C45 C50 1.406(6) . ? C46 C47 1.393(6) . ? C46 C51 1.515(6) . ? C47 H47 0.9300 . ? C47 C48 1.377(7) . ? C48 H48 0.9300 . ? C48 C49 1.365(7) . ? C49 H49 0.9300 . ? C49 C50 1.387(6) . ? C50 C54 1.508(6) . ? C51 H51 0.9800 . ? C51 C52 1.541(6) . ? C51 C53 1.525(6) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 H54 0.9800 . ? C54 H54A 0.9800 . ? C54 C55 1.549(8) . ? C54 C56 1.568(8) . ? C54 C55A 1.563(16) . ? C54 C56A 1.553(14) . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C57 H57C 0.9700 . ? C57 H57D 0.9700 . ? C57 Si1 1.848(5) . ? C57 Si1A 1.826(13) . ? Si1 C58 1.861(6) . ? Si1 C59 1.879(7) . ? Si1 C60 1.883(7) . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? N2 C11 1.455(11) . ? N2 C15 1.402(12) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.524(10) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.524(13) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.489(12) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.546(11) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? N2A C11A 1.395(13) . ? N2A C15A 1.457(13) . ? C11A H11C 0.9700 . ? C11A H11D 0.9700 . ? C11A C12A 1.522(12) . ? C12A H12C 0.9700 . ? C12A H12D 0.9700 . ? C12A C13A 1.483(13) . ? C13A H13C 0.9700 . ? C13A H13D 0.9700 . ? C13A C14A 1.526(14) . ? C14A H14C 0.9700 . ? C14A H14D 0.9700 . ? C14A C15A 1.488(11) . ? C15A H15C 0.9700 . ? C15A H15D 0.9700 . ? C55A H55D 0.9601 . ? C55A H55E 0.9600 . ? C55A H55F 0.9600 . ? C56A H56D 0.9600 . ? C56A H56E 0.9599 . ? C56A H56F 0.9601 . ? Si1A C58A 1.858(15) . ? Si1A C59A 1.871(15) . ? Si1A C60A 1.867(15) . ? C58A H58D 0.9600 . ? C58A H58E 0.9600 . ? C58A H58F 0.9600 . ? C59A H59D 0.9600 . ? C59A H59E 0.9600 . ? C59A H59F 0.9600 . ? C60A H60D 0.9600 . ? C60A H60E 0.9600 . ? C60A H60F 0.9600 . ? C39A H39C 0.9700 . ? C39A H39D 0.9700 . ? C39A C40A 1.524(14) . ? C40A H40C 0.9700 . ? C40A H40D 0.9700 . ? C40A C41A 1.534(14) . ? C41A H41C 0.9700 . ? C41A H41D 0.9700 . ? C41A C42A 1.533(15) . ? C42A H42C 0.9700 . ? C42A H42D 0.9700 . ? C42A C43A 1.522(14) . ? C43A H43C 0.9700 . ? C43A H43D 0.9700 . ? C61A H61C 0.9700 . ? C61A H61D 0.9700 . ? C61A C62A 1.520(12) . ? C62A H62C 0.9700 . ? C62A H62D 0.9700 . ? C62A C63A 1.578(10) . ? C63A H63C 0.9700 . ? C63A H63D 0.9700 . ? C63A C64A 1.514(9) . ? C64A H64C 0.9700 . ? C64A H64D 0.9700 . ? 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 Y1 N3 77.11(18) . . ? O1 Y1 N6 173.00(11) . . ? O1 Y1 C1 91.97(14) . . ? O1 Y1 C29 111.71(16) . . ? O1 Y1 C57 82.0(2) . . ? N6 Y1 N3 109.39(17) . . ? N6 Y1 C1 88.08(14) . . ? N6 Y1 C29 71.96(15) . . ? C1 Y1 N3 69.29(12) . . ? C1 Y1 C29 141.74(14) . . ? C29 Y1 N3 86.62(15) . . ? C57 Y1 N3 158.41(13) . . ? C57 Y1 N6 91.27(19) . . ? C57 Y1 C1 106.39(15) . . ? C57 Y1 C29 106.35(18) . . ? C61 O1 Y1 116.6(12) . . ? C61 O1 C64 105.4(13) . . ? C64 O1 Y1 119.4(12) . . ? C61A O1 Y1 124.5(5) . . ? C64A O1 Y1 120.6(4) . . ? C64A O1 C61A 110.0(5) . . ? O1 C61 H61A 111.3 . . ? O1 C61 H61B 111.3 . . ? O1 C61 C62 102.4(14) . . ? H61A C61 H61B 109.2 . . ? C62 C61 H61A 111.3 . . ? C62 C61 H61B 111.3 . . ? C61 C62 H62A 112.8 . . ? C61 C62 H62B 112.8 . . ? C61 C62 C63 94.4(18) . . ? H62A C62 H62B 110.3 . . ? C63 C62 H62A 112.8 . . ? C63 C62 H62B 112.8 . . ? C62 C63 H63A 112.3 . . ? C62 C63 H63B 112.3 . . ? H63A C63 H63B 109.9 . . ? C64 C63 C62 97.3(15) . . ? C64 C63 H63A 112.3 . . ? C64 C63 H63B 112.3 . . ? O1 C64 C63 106.1(13) . . ? O1 C64 H64A 110.5 . . ? O1 C64 H64B 110.5 . . ? C63 C64 H64A 110.5 . . ? C63 C64 H64B 110.5 . . ? H64A C64 H64B 108.7 . . ? C1 N1 C8 111.2(4) . . ? C1 N1 C9 125.0(3) . . ? C8 N1 C9 123.7(4) . . ? C16 N3 Y1 111.7(3) . . ? C16 N3 C17 117.0(3) . . ? C17 N3 Y1 131.3(2) . . ? C29 N4 C36 111.6(4) . . ? C29 N4 C37 123.4(4) . . ? C36 N4 C37 124.9(4) . . ? C43 N5 C39 109.6(6) . . ? C43 N5 C38 110.6(5) . . ? C38 N5 C39 110.7(5) . . ? C38 N5 C39A 108.1(9) . . ? C43A N5 C38 112.3(10) . . ? C43A N5 C39A 108.4(12) . . ? N5 C39 H39A 109.4 . . ? N5 C39 H39B 109.4 . . ? N5 C39 C40 111.2(6) . . ? H39A C39 H39B 108.0 . . ? C40 C39 H39A 109.4 . . ? C40 C39 H39B 109.4 . . ? C39 C40 H40A 109.4 . . ? C39 C40 H40B 109.4 . . ? H40A C40 H40B 108.0 . . ? C41 C40 C39 111.2(7) . . ? C41 C40 H40A 109.4 . . ? C41 C40 H40B 109.4 . . ? C40 C41 H41A 108.9 . . ? C40 C41 H41B 108.9 . . ? C40 C41 C42 113.3(7) . . ? H41A C41 H41B 107.7 . . ? C42 C41 H41A 108.9 . . ? C42 C41 H41B 108.9 . . ? C41 C42 H42A 109.3 . . ? C41 C42 H42B 109.3 . . ? H42A C42 H42B 107.9 . . ? C43 C42 C41 111.7(8) . . ? C43 C42 H42A 109.3 . . ? C43 C42 H42B 109.3 . . ? N5 C43 C42 113.0(7) . . ? N5 C43 H43A 109.0 . . ? N5 C43 H43B 109.0 . . ? C42 C43 H43A 109.0 . . ? C42 C43 H43B 109.0 . . ? H43A C43 H43B 107.8 . . ? C44 N6 Y1 112.3(3) . . ? C44 N6 C45 117.5(3) . . ? C45 N6 Y1 130.2(2) . . ? N1 C1 Y1 140.7(3) . . ? N1 C1 C2 106.1(3) . . ? C2 C1 Y1 113.2(3) . . ? C1 C2 C3 109.7(4) . . ? C1 C2 C16 122.6(4) . . ? C3 C2 C16 127.5(4) . . ? C4 C3 C2 135.9(4) . . ? C4 C3 C8 119.0(4) . . ? C8 C3 C2 105.1(4) . . ? C3 C4 H4 120.5 . . ? C5 C4 C3 119.0(5) . . ? C5 C4 H4 120.5 . . ? C4 C5 H5 119.5 . . ? C4 C5 C6 120.9(5) . . ? C6 C5 H5 119.5 . . ? C5 C6 H6 119.0 . . ? C7 C6 C5 122.0(5) . . ? C7 C6 H6 119.0 . . ? C6 C7 H7 121.2 . . ? C6 C7 C8 117.6(5) . . ? C8 C7 H7 121.2 . . ? N1 C8 C3 107.9(4) . . ? N1 C8 C7 130.6(4) . . ? C7 C8 C3 121.5(4) . . ? N1 C9 H9A 109.3 . . ? N1 C9 H9B 109.3 . . ? N1 C9 C10 111.7(4) . . ? H9A C9 H9B 107.9 . . ? C10 C9 H9A 109.3 . . ? C10 C9 H9B 109.3 . . ? C9 C10 H10A 109.3 . . ? C9 C10 H10B 109.3 . . ? C9 C10 H10C 108.9 . . ? C9 C10 H10D 108.9 . . ? H10A C10 H10B 108.0 . . ? H10C C10 H10D 107.7 . . ? N2 C10 C9 111.6(6) . . ? N2 C10 H10A 109.3 . . ? N2 C10 H10B 109.3 . . ? N2A C10 C9 113.5(8) . . ? N2A C10 H10C 108.9 . . ? N2A C10 H10D 108.9 . . ? N3 C16 C2 123.1(4) . . ? N3 C16 H16 118.5 . . ? C2 C16 H16 118.5 . . ? C18 C17 N3 120.8(4) . . ? C22 C17 N3 118.4(4) . . ? C22 C17 C18 120.8(4) . . ? C17 C18 C23 122.9(4) . . ? C19 C18 C17 117.8(4) . . ? C19 C18 C23 119.2(4) . . ? C18 C19 H19 118.8 . . ? C20 C19 C18 122.3(5) . . ? C20 C19 H19 118.8 . . ? C19 C20 H20 120.5 . . ? C19 C20 C21 119.1(4) . . ? C21 C20 H20 120.5 . . ? C20 C21 H21 118.9 . . ? C20 C21 C22 122.2(5) . . ? C22 C21 H21 118.9 . . ? C17 C22 C21 117.7(4) . . ? C17 C22 C26 121.2(4) . . ? C21 C22 C26 120.7(4) . . ? C18 C23 H23 107.7 . . ? C18 C23 C25 111.6(5) . . ? C24 C23 C18 112.1(4) . . ? C24 C23 H23 107.7 . . ? C24 C23 C25 109.9(5) . . ? C25 C23 H23 107.7 . . ? 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 . . ? 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 . . ? C22 C26 H26 108.1 . . ? C22 C26 C27 114.3(4) . . ? C22 C26 C28 107.9(4) . . ? C27 C26 H26 108.1 . . ? C27 C26 C28 110.1(4) . . ? C28 C26 H26 108.1 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N4 C29 Y1 145.8(3) . . ? N4 C29 C30 105.8(4) . . ? C30 C29 Y1 108.4(3) . . ? C29 C30 C31 109.4(4) . . ? C29 C30 C44 123.6(4) . . ? C44 C30 C31 126.7(4) . . ? C32 C31 C30 135.2(4) . . ? C32 C31 C36 119.2(4) . . ? C36 C31 C30 105.6(4) . . ? C31 C32 H32 121.0 . . ? C33 C32 C31 118.0(5) . . ? C33 C32 H32 121.0 . . ? C32 C33 H33 119.3 . . ? C34 C33 C32 121.3(5) . . ? C34 C33 H33 119.3 . . ? C33 C34 H34 119.0 . . ? C35 C34 C33 122.1(5) . . ? C35 C34 H34 119.0 . . ? C34 C35 H35 121.6 . . ? C34 C35 C36 116.8(5) . . ? C36 C35 H35 121.6 . . ? N4 C36 C31 107.6(4) . . ? C35 C36 N4 129.9(5) . . ? C35 C36 C31 122.5(5) . . ? N4 C37 H37A 109.6 . . ? N4 C37 H37B 109.6 . . ? N4 C37 C38 110.4(4) . . ? H37A C37 H37B 108.1 . . ? C38 C37 H37A 109.6 . . ? C38 C37 H37B 109.6 . . ? N5 C38 C37 113.4(4) . . ? N5 C38 H38A 108.9 . . ? N5 C38 H38B 108.9 . . ? C37 C38 H38A 108.9 . . ? C37 C38 H38B 108.9 . . ? H38A C38 H38B 107.7 . . ? N6 C44 C30 123.4(4) . . ? N6 C44 H44 118.3 . . ? C30 C44 H44 118.3 . . ? C46 C45 N6 117.8(4) . . ? C46 C45 C50 121.2(4) . . ? C50 C45 N6 120.9(4) . . ? C45 C46 C51 121.5(4) . . ? C47 C46 C45 117.9(4) . . ? C47 C46 C51 120.4(4) . . ? C46 C47 H47 119.5 . . ? C48 C47 C46 121.0(4) . . ? C48 C47 H47 119.5 . . ? C47 C48 H48 119.8 . . ? C49 C48 C47 120.5(5) . . ? C49 C48 H48 119.8 . . ? C48 C49 H49 119.4 . . ? C48 C49 C50 121.1(5) . . ? C50 C49 H49 119.4 . . ? C45 C50 C54 122.8(4) . . ? C49 C50 C45 118.2(4) . . ? C49 C50 C54 119.0(4) . . ? C46 C51 H51 107.7 . . ? C46 C51 C52 109.3(4) . . ? C46 C51 C53 114.0(4) . . ? C52 C51 H51 107.7 . . ? C53 C51 H51 107.7 . . ? C53 C51 C52 110.4(3) . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C51 C53 H53A 109.5 . . ? C51 C53 H53B 109.5 . . ? C51 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C50 C54 H54 107.5 . . ? C50 C54 H54A 107.2 . . ? C50 C54 C55 116.2(8) . . ? C50 C54 C56 108.0(6) . . ? C50 C54 C55A 99(2) . . ? C50 C54 C56A 124(2) . . ? C55 C54 H54 107.5 . . ? C55 C54 C56 109.9(5) . . ? C56 C54 H54 107.5 . . ? C55A C54 H54A 107.2 . . ? C56A C54 H54A 107.2 . . ? C56A C54 C55A 110.8(15) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? Y1 C57 H57A 101.8 . . ? Y1 C57 H57B 101.8 . . ? Y1 C57 H57C 99.4 . . ? Y1 C57 H57D 99.4 . . ? H57A C57 H57B 104.7 . . ? H57C C57 H57D 104.0 . . ? Si1 C57 Y1 140.7(3) . . ? Si1 C57 H57A 101.8 . . ? Si1 C57 H57B 101.8 . . ? Si1A C57 Y1 149.4(8) . . ? Si1A C57 H57C 99.4 . . ? Si1A C57 H57D 99.4 . . ? C57 Si1 C58 113.5(3) . . ? C57 Si1 C59 113.3(3) . . ? C57 Si1 C60 113.2(3) . . ? C58 Si1 C59 107.2(3) . . ? C58 Si1 C60 103.2(4) . . ? C59 Si1 C60 105.6(4) . . ? Si1 C58 H58A 109.5 . . ? Si1 C58 H58B 109.5 . . ? Si1 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? Si1 C59 H59A 109.5 . . ? Si1 C59 H59B 109.5 . . ? Si1 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si1 C60 H60A 109.5 . . ? Si1 C60 H60B 109.5 . . ? Si1 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C11 N2 C10 112.8(9) . . ? C15 N2 C10 108.7(8) . . ? C15 N2 C11 109.3(10) . . ? N2 C11 H11A 109.0 . . ? N2 C11 H11B 109.0 . . ? N2 C11 C12 112.8(9) . . ? H11A C11 H11B 107.8 . . ? C12 C11 H11A 109.0 . . ? C12 C11 H11B 109.0 . . ? C11 C12 H12A 110.2 . . ? C11 C12 H12B 110.2 . . ? C11 C12 C13 107.7(11) . . ? H12A C12 H12B 108.5 . . ? C13 C12 H12A 110.2 . . ? C13 C12 H12B 110.2 . . ? C12 C13 H13A 110.2 . . ? C12 C13 H13B 110.2 . . ? H13A C13 H13B 108.5 . . ? C14 C13 C12 107.6(11) . . ? C14 C13 H13A 110.2 . . ? C14 C13 H13B 110.2 . . ? C13 C14 H14A 110.3 . . ? C13 C14 H14B 110.3 . . ? C13 C14 C15 107.0(12) . . ? H14A C14 H14B 108.6 . . ? C15 C14 H14A 110.3 . . ? C15 C14 H14B 110.3 . . ? N2 C15 C14 110.2(10) . . ? N2 C15 H15A 109.6 . . ? N2 C15 H15B 109.6 . . ? C14 C15 H15A 109.6 . . ? C14 C15 H15B 109.6 . . ? H15A C15 H15B 108.1 . . ? C11A N2A C10 107.0(10) . . ? C11A N2A C15A 109.7(13) . . ? C15A N2A C10 115.3(11) . . ? N2A C11A H11C 109.1 . . ? N2A C11A H11D 109.1 . . ? N2A C11A C12A 112.4(12) . . ? H11C C11A H11D 107.8 . . ? C12A C11A H11C 109.1 . . ? C12A C11A H11D 109.1 . . ? C11A C12A H12C 108.7 . . ? C11A C12A H12D 108.7 . . ? H12C C12A H12D 107.6 . . ? C13A C12A C11A 114.2(14) . . ? C13A C12A H12C 108.7 . . ? C13A C12A H12D 108.7 . . ? C12A C13A H13C 110.6 . . ? C12A C13A H13D 110.6 . . ? C12A C13A C14A 105.5(14) . . ? H13C C13A H13D 108.8 . . ? C14A C13A H13C 110.6 . . ? C14A C13A H13D 110.6 . . ? C13A C14A H14C 109.0 . . ? C13A C14A H14D 109.0 . . ? H14C C14A H14D 107.8 . . ? C15A C14A C13A 112.9(14) . . ? C15A C14A H14C 109.0 . . ? C15A C14A H14D 109.0 . . ? N2A C15A C14A 109.3(10) . . ? N2A C15A H15C 109.8 . . ? N2A C15A H15D 109.8 . . ? C14A C15A H15C 109.8 . . ? C14A C15A H15D 109.8 . . ? H15C C15A H15D 108.3 . . ? C54 C55A H55D 114.3 . . ? C54 C55A H55E 103.6 . . ? C54 C55A H55F 110.3 . . ? H55D C55A H55E 109.5 . . ? H55D C55A H55F 109.5 . . ? H55E C55A H55F 109.5 . . ? C54 C56A H56D 121.7 . . ? C54 C56A H56E 105.2 . . ? C54 C56A H56F 100.8 . . ? H56D C56A H56E 109.5 . . ? H56D C56A H56F 109.5 . . ? H56E C56A H56F 109.5 . . ? C57 Si1A C58A 114.6(12) . . ? C57 Si1A C59A 113.5(12) . . ? C57 Si1A C60A 113.9(12) . . ? C58A Si1A C59A 102.5(19) . . ? C58A Si1A C60A 106(2) . . ? C60A Si1A C59A 105.0(19) . . ? Si1A C58A H58D 109.5 . . ? Si1A C58A H58E 109.5 . . ? Si1A C58A H58F 109.5 . . ? H58D C58A H58E 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? Si1A C59A H59D 109.5 . . ? Si1A C59A H59E 109.5 . . ? Si1A C59A H59F 109.5 . . ? H59D C59A H59E 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? Si1A C60A H60D 109.5 . . ? Si1A C60A H60E 109.5 . . ? Si1A C60A H60F 109.5 . . ? H60D C60A H60E 109.5 . . ? H60D C60A H60F 109.5 . . ? H60E C60A H60F 109.5 . . ? N5 C39A H39C 109.0 . . ? N5 C39A H39D 109.0 . . ? N5 C39A C40A 112.8(14) . . ? H39C C39A H39D 107.8 . . ? C40A C39A H39C 109.0 . . ? C40A C39A H39D 109.0 . . ? C39A C40A H40C 110.4 . . ? C39A C40A H40D 110.4 . . ? C39A C40A C41A 106.8(15) . . ? H40C C40A H40D 108.6 . . ? C41A C40A H40C 110.4 . . ? C41A C40A H40D 110.4 . . ? C40A C41A H41C 110.8 . . ? C40A C41A H41D 110.8 . . ? H41C C41A H41D 108.9 . . ? C42A C41A C40A 104.8(16) . . ? C42A C41A H41C 110.8 . . ? C42A C41A H41D 110.8 . . ? C41A C42A H42C 110.5 . . ? C41A C42A H42D 110.5 . . ? H42C C42A H42D 108.7 . . ? C43A C42A C41A 106.1(16) . . ? C43A C42A H42C 110.5 . . ? C43A C42A H42D 110.5 . . ? N5 C43A C42A 110.5(15) . . ? N5 C43A H43C 109.5 . . ? N5 C43A H43D 109.5 . . ? C42A C43A H43C 109.5 . . ? C42A C43A H43D 109.5 . . ? H43C C43A H43D 108.1 . . ? O1 C61A H61C 110.8 . . ? O1 C61A H61D 110.8 . . ? O1 C61A C62A 104.9(8) . . ? H61C C61A H61D 108.8 . . ? C62A C61A H61C 110.8 . . ? C62A C61A H61D 110.8 . . ? C61A C62A H62C 112.1 . . ? C61A C62A H62D 112.1 . . ? C61A C62A C63A 98.2(8) . . ? H62C C62A H62D 109.8 . . ? C63A C62A H62C 112.1 . . ? C63A C62A H62D 112.1 . . ? C62A C63A H63C 111.1 . . ? C62A C63A H63D 111.1 . . ? H63C C63A H63D 109.0 . . ? C64A C63A C62A 103.5(6) . . ? C64A C63A H63C 111.1 . . ? C64A C63A H63D 111.1 . . ? O1 C64A C63A 105.4(6) . . ? O1 C64A H64C 110.7 . . ? O1 C64A H64D 110.7 . . ? C63A C64A H64C 110.7 . . ? C63A C64A H64D 110.7 . . ? H64C C64A H64D 108.8 . . ? 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 Y1 O1 C61 C62 166.8(18) . . . . ? Y1 O1 C64 C63 -129.3(17) . . . . ? Y1 O1 C61A C62A 127.4(7) . . . . ? Y1 O1 C64A C63A -154.7(4) . . . . ? Y1 N3 C16 C2 -1.8(4) . . . . ? Y1 N3 C17 C18 -97.2(4) . . . . ? Y1 N3 C17 C22 81.5(4) . . . . ? Y1 N6 C44 C30 -3.5(4) . . . . ? Y1 N6 C45 C46 83.2(4) . . . . ? Y1 N6 C45 C50 -94.0(4) . . . . ? Y1 C1 C2 C3 178.1(2) . . . . ? Y1 C1 C2 C16 2.6(5) . . . . ? Y1 C29 C30 C31 -179.2(2) . . . . ? Y1 C29 C30 C44 6.3(5) . . . . ? Y1 C57 Si1 C58 57.5(5) . . . . ? Y1 C57 Si1 C59 -180.0(4) . . . . ? Y1 C57 Si1 C60 -59.7(5) . . . . ? Y1 C57 Si1A C58A -12(3) . . . . ? Y1 C57 Si1A C59A 105(3) . . . . ? Y1 C57 Si1A C60A -135(3) . . . . ? O1 C61 C62 C63 -54(3) . . . . ? O1 C61A C62A C63A 40.2(12) . . . . ? C61 O1 C64 C63 4(3) . . . . ? C61 C62 C63 C64 53(3) . . . . ? C62 C63 C64 O1 -37(3) . . . . ? C64 O1 C61 C62 32(4) . . . . ? N1 C1 C2 C3 -0.1(4) . . . . ? N1 C1 C2 C16 -175.7(3) . . . . ? N1 C9 C10 N2 172.4(5) . . . . ? N1 C9 C10 N2A -167.6(6) . . . . ? N3 C17 C18 C19 178.0(3) . . . . ? N3 C17 C18 C23 -4.6(6) . . . . ? N3 C17 C22 C21 -176.4(3) . . . . ? N3 C17 C22 C26 9.7(5) . . . . ? N4 C29 C30 C31 -0.4(4) . . . . ? N4 C29 C30 C44 -174.9(3) . . . . ? N4 C37 C38 N5 -170.3(4) . . . . ? N5 C39 C40 C41 -55.2(9) . . . . ? N5 C39A C40A C41A -61(2) . . . . ? C39 N5 C43 C42 -59.8(8) . . . . ? C39 N5 C38 C37 156.3(7) . . . . ? C39 C40 C41 C42 47.9(12) . . . . ? C40 C41 C42 C43 -46.2(12) . . . . ? C41 C42 C43 N5 52.4(11) . . . . ? C43 N5 C39 C40 60.8(8) . . . . ? C43 N5 C38 C37 -82.0(7) . . . . ? N6 C45 C46 C47 -176.4(4) . . . . ? N6 C45 C46 C51 9.1(5) . . . . ? N6 C45 C50 C49 175.3(4) . . . . ? N6 C45 C50 C54 -6.3(6) . . . . ? C1 N1 C8 C3 0.5(4) . . . . ? C1 N1 C8 C7 179.4(4) . . . . ? C1 N1 C9 C10 90.8(5) . . . . ? C1 C2 C3 C4 -178.7(5) . . . . ? C1 C2 C3 C8 0.4(4) . . . . ? C1 C2 C16 N3 -0.5(6) . . . . ? C2 C3 C4 C5 179.8(5) . . . . ? C2 C3 C8 N1 -0.5(4) . . . . ? C2 C3 C8 C7 -179.6(4) . . . . ? C3 C2 C16 N3 -175.2(4) . . . . ? C3 C4 C5 C6 -0.3(8) . . . . ? C4 C3 C8 N1 178.8(3) . . . . ? C4 C3 C8 C7 -0.3(6) . . . . ? C4 C5 C6 C7 -0.5(9) . . . . ? C5 C6 C7 C8 0.9(8) . . . . ? C6 C7 C8 N1 -179.4(5) . . . . ? C6 C7 C8 C3 -0.5(7) . . . . ? C8 N1 C1 Y1 -177.7(3) . . . . ? C8 N1 C1 C2 -0.2(4) . . . . ? C8 N1 C9 C10 -86.4(5) . . . . ? C8 C3 C4 C5 0.7(6) . . . . ? C9 N1 C1 Y1 4.8(6) . . . . ? C9 N1 C1 C2 -177.7(3) . . . . ? C9 N1 C8 C3 178.0(3) . . . . ? C9 N1 C8 C7 -3.0(7) . . . . ? C9 C10 N2 C11 -155.8(9) . . . . ? C9 C10 N2 C15 82.8(11) . . . . ? C9 C10 N2A C11A -98.6(13) . . . . ? C9 C10 N2A C15A 139.1(11) . . . . ? C10 N2 C11 C12 -179.8(9) . . . . ? C10 N2 C15 C14 -174.9(9) . . . . ? C10 N2A C11A C12A 176.3(11) . . . . ? C10 N2A C15A C14A -177.7(10) . . . . ? C16 N3 C17 C18 82.4(5) . . . . ? C16 N3 C17 C22 -98.9(4) . . . . ? C16 C2 C3 C4 -3.5(7) . . . . ? C16 C2 C3 C8 175.7(4) . . . . ? C17 N3 C16 C2 178.5(3) . . . . ? C17 C18 C19 C20 -0.9(6) . . . . ? C17 C18 C23 C24 -98.8(5) . . . . ? C17 C18 C23 C25 137.5(4) . . . . ? C17 C22 C26 C27 -149.3(4) . . . . ? C17 C22 C26 C28 87.9(5) . . . . ? C18 C17 C22 C21 2.3(6) . . . . ? C18 C17 C22 C26 -171.6(3) . . . . ? C18 C19 C20 C21 0.9(7) . . . . ? C19 C18 C23 C24 78.6(6) . . . . ? C19 C18 C23 C25 -45.2(6) . . . . ? C19 C20 C21 C22 0.9(7) . . . . ? C20 C21 C22 C17 -2.4(6) . . . . ? C20 C21 C22 C26 171.5(4) . . . . ? C21 C22 C26 C27 36.9(5) . . . . ? C21 C22 C26 C28 -85.9(5) . . . . ? C22 C17 C18 C19 -0.7(6) . . . . ? C22 C17 C18 C23 176.7(4) . . . . ? C23 C18 C19 C20 -178.5(4) . . . . ? C29 N4 C36 C31 0.9(4) . . . . ? C29 N4 C36 C35 179.7(4) . . . . ? C29 N4 C37 C38 90.6(5) . . . . ? C29 C30 C31 C32 -177.3(5) . . . . ? C29 C30 C31 C36 0.9(4) . . . . ? C29 C30 C44 N6 -2.1(6) . . . . ? C30 C31 C32 C33 178.2(5) . . . . ? C30 C31 C36 N4 -1.1(4) . . . . ? C30 C31 C36 C35 -180.0(4) . . . . ? C31 C30 C44 N6 -175.7(4) . . . . ? C31 C32 C33 C34 1.4(8) . . . . ? C32 C31 C36 N4 177.5(4) . . . . ? C32 C31 C36 C35 -1.4(6) . . . . ? C32 C33 C34 C35 -1.8(8) . . . . ? C33 C34 C35 C36 0.6(7) . . . . ? C34 C35 C36 N4 -177.7(4) . . . . ? C34 C35 C36 C31 1.0(7) . . . . ? C36 N4 C29 Y1 177.7(4) . . . . ? C36 N4 C29 C30 -0.3(4) . . . . ? C36 N4 C37 C38 -85.7(5) . . . . ? C36 C31 C32 C33 0.2(6) . . . . ? C37 N4 C29 Y1 1.0(7) . . . . ? C37 N4 C29 C30 -177.1(3) . . . . ? C37 N4 C36 C31 177.6(3) . . . . ? C37 N4 C36 C35 -3.6(7) . . . . ? C38 N5 C39 C40 -176.9(6) . . . . ? C38 N5 C43 C42 177.9(6) . . . . ? C38 N5 C39A C40A 179.7(13) . . . . ? C38 N5 C43A C42A -179.4(13) . . . . ? C44 N6 C45 C46 -99.2(4) . . . . ? C44 N6 C45 C50 83.6(5) . . . . ? C44 C30 C31 C32 -3.0(8) . . . . ? C44 C30 C31 C36 175.2(4) . . . . ? C45 N6 C44 C30 178.5(3) . . . . ? C45 C46 C47 C48 0.6(6) . . . . ? C45 C46 C51 C52 82.6(4) . . . . ? C45 C46 C51 C53 -153.5(4) . . . . ? C45 C50 C54 C55 142.2(8) . . . . ? C45 C50 C54 C56 -93.9(8) . . . . ? C45 C50 C54 C55A 127(2) . . . . ? C45 C50 C54 C56A -110.1(15) . . . . ? C46 C45 C50 C49 -1.9(6) . . . . ? C46 C45 C50 C54 176.6(4) . . . . ? C46 C47 C48 C49 -1.1(8) . . . . ? C47 C46 C51 C52 -91.8(5) . . . . ? C47 C46 C51 C53 32.2(5) . . . . ? C47 C48 C49 C50 0.0(8) . . . . ? C48 C49 C50 C45 1.4(7) . . . . ? C48 C49 C50 C54 -177.0(5) . . . . ? C49 C50 C54 C55 -39.4(9) . . . . ? C49 C50 C54 C56 84.5(8) . . . . ? C49 C50 C54 C55A -55(2) . . . . ? C49 C50 C54 C56A 68.3(15) . . . . ? C50 C45 C46 C47 0.8(6) . . . . ? C50 C45 C46 C51 -173.7(4) . . . . ? C51 C46 C47 C48 175.2(4) . . . . ? N2 C11 C12 C13 56.9(15) . . . . ? C11 N2 C15 C14 61.6(14) . . . . ? C11 C12 C13 C14 -59.0(16) . . . . ? C12 C13 C14 C15 62.7(17) . . . . ? C13 C14 C15 N2 -65.5(15) . . . . ? C15 N2 C11 C12 -58.7(15) . . . . ? N2A C11A C12A C13A 55(2) . . . . ? C11A N2A C15A C14A 61.5(17) . . . . ? C11A C12A C13A C14A -50(2) . . . . ? C12A C13A C14A C15A 54(2) . . . . ? C13A C14A C15A N2A -61.4(17) . . . . ? C15A N2A C11A C12A -58.0(18) . . . . ? C39A N5 C38 C37 179.0(14) . . . . ? C39A N5 C43A C42A -60(2) . . . . ? C39A C40A C41A C42A 64(2) . . . . ? C40A C41A C42A C43A -67(3) . . . . ? C41A C42A C43A N5 67(2) . . . . ? C43A N5 C38 C37 -61.5(15) . . . . ? C43A N5 C39A C40A 58(2) . . . . ? C61A O1 C64A C63A 1.7(12) . . . . ? C61A C62A C63A C64A -38.7(9) . . . . ? C62A C63A C64A O1 23.9(8) . . . . ? C64A O1 C61A C62A -27.9(15) . . . . ? _shelx_res_file ; TITL 210809c_0m_a.res in P2(1)/c 2d.res created by SHELXL-2018/3 at 20:01:23 on 16-Apr-2024 REM Old TITL 210809c_0m in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.214, Rweak 0.042, Alpha 0.068, Orientation as input REM Formula found by SHELXT: C57 N5 O2 Si Y CELL 0.71073 16.6288 19.6784 19.3659 90 94.605 90 ZERR 4 0.0334 0.0387 0.0371 0 0.027 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O Si Y UNIT 256 364 24 4 4 4 SADI N2 C10 N2A C10 SADI C55 C54 C55A C54 C56A C54 C56 C54 SIMU 0.01 0.02 2 C54 C55 C56 C55A C56A SADI O1 C61A O1 C61 O1 C64 O1 C64A SADI C62 C61 C62A C61A C64 C63 C64A C63A C63A C62A C63 C62 SADI C62A C61A C62 C61 C64 C63 C64A C63A C63 C62 C63A C62A SIMU 0.01 0.02 2 O1 > C64 C61A > C64A SADI N2A C11A N2 C11 N2A C15A N2 C15 SADI C12A C11A C12 C11 C13 C12 C13A C12A C14A C13A C14 C13 C15 C14 C15A C14A SIMU 0.01 0.02 2 N2 > C15 N2A > C15A RIGU 0.01 0.02 N2A > C15A RIGU 0.01 0.02 N2 > C15 SADI N5 C39A N5 C39 N5 C43A N5 C43 N5 C38 SADI C40 C39 C40A C39A C41A C40A C41 C40 C42 C41 C42A C41A C43 C42 C43A C42A SIMU 0.01 0.02 2 N5 > C43 C39A > C43A SADI Si1 C57 Si1A C57 Si1A C59A Si1 C59 Si1A C60A Si1 C60 Si1 C58 Si1A C58A SADI C57 C58A C57 C59A C57 C60A SIMU 0.01 0.02 2 C57 > C60 Si1A C58A > C60A L.S. 10 PLAN 2 SIZE 0.19 0.2 0.21 TEMP 26.85 CONF LIST 4 MORE -1 BOND $H fmap 2 acta OMIT -3 50 REM REM REM WGHT 0.076600 0.315100 FVAR 0.19690 0.54705 0.26532 0.93486 0.81467 0.70933 Y1 6 0.746367 0.431289 0.717437 11.00000 0.05473 0.04589 = 0.05190 0.00148 0.01064 0.00311 SAME 0.02 0.04 O1 C61A > C64A O1 4 0.662433 0.523946 0.748759 11.00000 0.07771 0.07300 = 0.10173 0.00807 0.03247 0.01981 PART 1 C61 1 0.602531 0.548174 0.695392 31.00000 0.09300 0.09537 = 0.13606 0.00147 0.01797 0.02800 AFIX 23 H61A 2 0.572433 0.510747 0.673347 31.00000 -1.20000 H61B 2 0.627469 0.574266 0.660365 31.00000 -1.20000 AFIX 0 C62 1 0.547896 0.593387 0.737080 31.00000 0.10040 0.10310 = 0.14877 -0.00175 0.02771 0.02728 AFIX 23 H62A 2 0.499262 0.607923 0.710106 31.00000 -1.20000 H62B 2 0.576114 0.632312 0.758025 31.00000 -1.20000 AFIX 0 C63 1 0.531686 0.536586 0.790935 31.00000 0.10444 0.10772 = 0.13666 -0.00392 0.04034 0.01966 AFIX 23 H63A 2 0.503818 0.553866 0.829406 31.00000 -1.20000 H63B 2 0.502230 0.498385 0.769763 31.00000 -1.20000 AFIX 0 C64 1 0.619763 0.519101 0.812110 31.00000 0.10109 0.09698 = 0.12035 -0.00218 0.04446 0.01688 AFIX 23 H64A 2 0.642343 0.550820 0.846779 31.00000 -1.20000 H64B 2 0.624090 0.473506 0.831079 31.00000 -1.20000 AFIX 0 PART 0 N1 3 0.700301 0.445370 0.530334 11.00000 0.05340 0.05553 = 0.05361 -0.00280 0.00111 -0.00321 N3 3 0.836846 0.538506 0.698624 11.00000 0.05140 0.04212 = 0.04710 -0.00141 0.01121 0.00126 N4 3 0.882822 0.418045 0.877923 11.00000 0.06302 0.05696 = 0.04741 0.00165 0.01441 -0.00345 SAME 0.02 0.04 N5 C39A > C43A N5 3 0.758017 0.522142 0.992348 11.00000 0.08029 0.06232 = 0.07267 -0.00641 0.02017 0.00306 PART 1 C39 1 0.675764 0.507488 1.011222 61.00000 0.09544 0.08153 = 0.09110 -0.00660 0.02304 0.00501 AFIX 23 H39A 2 0.677836 0.472013 1.046096 61.00000 -1.20000 H39B 2 0.643332 0.491083 0.970770 61.00000 -1.20000 AFIX 0 C40 1 0.636745 0.570228 1.038987 61.00000 0.10122 0.09716 = 0.09961 -0.01865 0.02739 0.02084 AFIX 23 H40A 2 0.628857 0.603769 1.002365 61.00000 -1.20000 H40B 2 0.584231 0.558396 1.053916 61.00000 -1.20000 AFIX 0 C41 1 0.688071 0.600280 1.099013 61.00000 0.11237 0.09522 = 0.10455 -0.02980 0.01715 0.02547 AFIX 23 H41A 2 0.684431 0.571541 1.139336 61.00000 -1.20000 H41B 2 0.666790 0.644606 1.109726 61.00000 -1.20000 AFIX 0 C42 1 0.775745 0.607779 1.085077 61.00000 0.11421 0.08657 = 0.09835 -0.01959 0.01373 0.01215 AFIX 23 H42A 2 0.781488 0.645903 1.054105 61.00000 -1.20000 H42B 2 0.807427 0.617397 1.128225 61.00000 -1.20000 AFIX 0 C43 1 0.807545 0.544694 1.053244 61.00000 0.09657 0.07147 = 0.08719 -0.01512 0.00885 0.01138 AFIX 23 H43A 2 0.861835 0.553344 1.040479 61.00000 -1.20000 H43B 2 0.810510 0.508597 1.087463 61.00000 -1.20000 AFIX 0 PART 0 N6 3 0.817716 0.327269 0.682760 11.00000 0.05294 0.04478 = 0.04795 0.00065 0.01489 0.00109 C1 1 0.735030 0.465992 0.593639 11.00000 0.05082 0.04600 = 0.05363 -0.00499 0.00300 0.00574 C2 1 0.779541 0.524445 0.580991 11.00000 0.05117 0.04334 = 0.04932 -0.00272 0.00474 0.00605 C3 1 0.771876 0.539812 0.507867 11.00000 0.04867 0.05424 = 0.05073 0.00399 0.00409 0.00895 C4 1 0.802324 0.589411 0.465069 11.00000 0.06299 0.07535 = 0.06123 0.01043 0.00922 0.00500 AFIX 43 H4 2 0.836521 0.623267 0.483736 11.00000 -1.20000 AFIX 0 C5 1 0.780751 0.587237 0.394710 11.00000 0.08277 0.11660 = 0.07006 0.03130 0.01458 0.00241 AFIX 43 H5 2 0.800458 0.620099 0.365958 11.00000 -1.20000 AFIX 0 C6 1 0.730034 0.536656 0.366293 11.00000 0.09481 0.14105 = 0.04770 0.00891 0.00491 -0.00246 AFIX 43 H6 2 0.716235 0.536688 0.318794 11.00000 -1.20000 AFIX 0 C7 1 0.699774 0.486785 0.406106 11.00000 0.07121 0.10310 = 0.05929 -0.00431 -0.00472 -0.00379 AFIX 43 H7 2 0.666454 0.452833 0.386412 11.00000 -1.20000 AFIX 0 C8 1 0.720820 0.488722 0.477665 11.00000 0.04906 0.07345 = 0.05087 -0.00602 0.00274 0.01125 C9 1 0.646090 0.387470 0.519157 11.00000 0.06372 0.06052 = 0.06407 -0.01139 -0.00470 -0.00637 AFIX 23 H9A 2 0.659784 0.353300 0.554246 11.00000 -1.20000 H9B 2 0.653294 0.367507 0.474275 11.00000 -1.20000 AFIX 0 C10 1 0.559898 0.407688 0.522098 11.00000 0.05668 0.06554 = 0.12480 -0.00093 -0.00017 0.00021 PART 1 AFIX 23 H10A 2 0.551052 0.421962 0.568829 21.00000 -1.20000 H10B 2 0.548133 0.445990 0.491409 21.00000 -1.20000 AFIX 23 PART 2 H10C 2 0.555344 0.436531 0.562214 -21.00000 -1.20000 H10D 2 0.543287 0.434188 0.481183 -21.00000 -1.20000 AFIX 0 PART 0 C16 1 0.829704 0.558787 0.634784 11.00000 0.05038 0.04478 = 0.05626 0.00411 0.01211 0.00022 AFIX 43 H16 2 0.858121 0.597204 0.622934 11.00000 -1.20000 AFIX 0 C17 1 0.890836 0.577016 0.746615 11.00000 0.05326 0.04989 = 0.04067 0.00374 0.00634 -0.00867 C18 1 0.864656 0.637556 0.777132 11.00000 0.06882 0.05187 = 0.05810 -0.01023 0.01294 -0.00599 C19 1 0.918893 0.671002 0.824629 11.00000 0.09131 0.06266 = 0.06592 -0.01992 0.01535 -0.01084 AFIX 43 H19 2 0.902831 0.711246 0.844615 11.00000 -1.20000 AFIX 0 C20 1 0.994397 0.646667 0.842611 11.00000 0.08600 0.07143 = 0.06028 -0.01380 -0.00011 -0.01886 AFIX 43 H20 2 1.028925 0.669634 0.874794 11.00000 -1.20000 AFIX 0 C21 1 1.018729 0.587875 0.812600 11.00000 0.06172 0.08050 = 0.05674 0.00163 -0.00537 -0.00626 AFIX 43 H21 2 1.070017 0.571040 0.825441 11.00000 -1.20000 AFIX 0 C22 1 0.968743 0.552104 0.763008 11.00000 0.05807 0.05144 = 0.04528 0.00003 0.00571 -0.00923 C23 1 0.782543 0.668759 0.758453 11.00000 0.07407 0.06121 = 0.09459 -0.02411 0.01413 0.00124 AFIX 13 H23 2 0.747733 0.633285 0.736718 11.00000 -1.20000 AFIX 0 C24 1 0.786360 0.725997 0.707143 11.00000 0.12079 0.09155 = 0.14311 0.01427 -0.01300 0.02656 AFIX 137 H24A 2 0.819376 0.761931 0.727461 11.00000 -1.50000 H24B 2 0.732930 0.742874 0.694976 11.00000 -1.50000 H24C 2 0.809206 0.709653 0.666301 11.00000 -1.50000 AFIX 0 C25 1 0.743392 0.693813 0.823085 11.00000 0.10148 0.11844 = 0.16594 -0.05241 0.04429 0.01531 AFIX 137 H25A 2 0.744580 0.658071 0.856890 11.00000 -1.50000 H25B 2 0.688474 0.706640 0.810464 11.00000 -1.50000 H25C 2 0.772681 0.732369 0.842252 11.00000 -1.50000 AFIX 0 C26 1 1.001625 0.492514 0.723453 11.00000 0.05717 0.06335 = 0.05299 0.00033 0.00506 -0.00142 AFIX 13 H26 2 0.956056 0.463728 0.706747 11.00000 -1.20000 AFIX 0 C27 1 1.062518 0.448259 0.766572 11.00000 0.07547 0.07383 = 0.08400 0.00752 0.00685 0.00467 AFIX 137 H27A 2 1.112290 0.472677 0.775199 11.00000 -1.50000 H27B 2 1.072064 0.407228 0.741690 11.00000 -1.50000 H27C 2 1.041372 0.437130 0.809857 11.00000 -1.50000 AFIX 0 C28 1 1.040317 0.521334 0.660048 11.00000 0.09042 0.08588 = 0.06636 0.00068 0.02370 0.01231 AFIX 137 H28A 2 0.999674 0.543157 0.629759 11.00000 -1.50000 H28B 2 1.064298 0.485008 0.635747 11.00000 -1.50000 H28C 2 1.081105 0.553807 0.675100 11.00000 -1.50000 AFIX 0 C29 1 0.847726 0.400125 0.813767 11.00000 0.06009 0.05757 = 0.04311 0.00474 0.01368 -0.00824 C30 1 0.883278 0.337713 0.797249 11.00000 0.05818 0.04886 = 0.04721 0.00566 0.01675 0.00432 C31 1 0.941702 0.318028 0.852977 11.00000 0.06395 0.06266 = 0.04699 0.01406 0.01922 0.00985 C32 1 0.996105 0.264200 0.864630 11.00000 0.08206 0.08929 = 0.06175 0.01810 0.01749 0.01858 AFIX 43 H32 2 0.999189 0.229627 0.832209 11.00000 -1.20000 AFIX 0 C33 1 1.045390 0.263943 0.926092 11.00000 0.09033 0.12211 = 0.07966 0.03245 0.02004 0.03321 AFIX 43 H33 2 1.082761 0.229138 0.934354 11.00000 -1.20000 AFIX 0 C34 1 1.039951 0.314632 0.975435 11.00000 0.07931 0.12711 = 0.05408 0.02120 -0.00420 0.01468 AFIX 43 H34 2 1.072802 0.312114 1.016546 11.00000 -1.20000 AFIX 0 C35 1 0.987488 0.368436 0.965384 11.00000 0.07416 0.09782 = 0.05318 0.01373 0.00614 0.00080 AFIX 43 H35 2 0.984535 0.402414 0.998463 11.00000 -1.20000 AFIX 0 C36 1 0.939117 0.369596 0.903452 11.00000 0.06127 0.07110 = 0.04782 0.01724 0.00698 -0.00497 C37 1 0.859745 0.478977 0.915895 11.00000 0.07699 0.06305 = 0.05319 -0.00074 0.01181 -0.00479 AFIX 23 H37A 2 0.841361 0.514088 0.883190 11.00000 -1.20000 H37B 2 0.906332 0.496223 0.943841 11.00000 -1.20000 AFIX 0 C38 1 0.793351 0.462201 0.962064 11.00000 0.08877 0.06264 = 0.07075 -0.00962 0.02441 0.00013 AFIX 23 H38A 2 0.751173 0.437440 0.935228 11.00000 -1.20000 H38B 2 0.814962 0.432660 0.999130 11.00000 -1.20000 AFIX 0 C44 1 0.867919 0.304304 0.732297 11.00000 0.06101 0.04113 = 0.06074 0.00658 0.02580 0.00132 AFIX 43 H44 2 0.895166 0.264009 0.724911 11.00000 -1.20000 AFIX 0 C45 1 0.809441 0.288964 0.618593 11.00000 0.05300 0.04204 = 0.05629 -0.00787 0.00803 0.00666 C46 1 0.851905 0.311915 0.563526 11.00000 0.05484 0.04841 = 0.05242 -0.00731 0.01142 0.00645 C47 1 0.840470 0.277513 0.500650 11.00000 0.07928 0.07447 = 0.06130 -0.01229 0.01694 0.00792 AFIX 43 H47 2 0.868410 0.291501 0.463431 11.00000 -1.20000 AFIX 0 C48 1 0.788453 0.223117 0.492720 11.00000 0.09846 0.07833 = 0.07985 -0.03735 0.00226 -0.00214 AFIX 43 H48 2 0.780962 0.201283 0.450098 11.00000 -1.20000 AFIX 0 C49 1 0.747798 0.201000 0.546955 11.00000 0.07528 0.06235 = 0.10374 -0.02779 0.01893 -0.01368 AFIX 43 H49 2 0.712876 0.164199 0.540750 11.00000 -1.20000 AFIX 0 C50 1 0.757685 0.232473 0.611140 11.00000 0.06249 0.04807 = 0.07676 -0.01464 0.01836 0.00090 C51 1 0.914112 0.368059 0.573154 11.00000 0.05998 0.04912 = 0.05197 -0.00055 0.01537 0.00502 AFIX 13 H51 2 0.895805 0.399897 0.607511 11.00000 -1.20000 AFIX 0 C52 1 0.994966 0.337661 0.602915 11.00000 0.07166 0.06238 = 0.07471 0.00244 0.01653 -0.00230 AFIX 137 H52A 2 0.988486 0.318382 0.647665 11.00000 -1.50000 H52B 2 1.035130 0.372777 0.607246 11.00000 -1.50000 H52C 2 1.011668 0.302882 0.572379 11.00000 -1.50000 AFIX 0 C53 1 0.925793 0.408202 0.507343 11.00000 0.09637 0.07063 = 0.07479 0.01391 0.02322 0.00536 AFIX 137 H53A 2 0.953158 0.380393 0.475909 11.00000 -1.50000 H53B 2 0.957437 0.448022 0.518831 11.00000 -1.50000 H53C 2 0.874136 0.421460 0.485862 11.00000 -1.50000 AFIX 0 SAME 0.02 0.04 C54 C55A C56A C54 1 0.714508 0.203931 0.670292 11.00000 0.08334 0.05994 = 0.11571 -0.01931 0.04175 -0.01605 PART 1 AFIX 13 H54 2 0.711902 0.239986 0.704949 51.00000 -1.20000 AFIX 13 PART 2 H54A 2 0.717259 0.238334 0.706995 -51.00000 -1.20000 AFIX 0 PART 1 C55 1 0.627330 0.178310 0.651979 51.00000 0.09918 0.08825 = 0.16209 -0.02631 0.06060 -0.04613 AFIX 137 H55A 2 0.595559 0.214206 0.630104 51.00000 -1.50000 H55B 2 0.604038 0.164509 0.693539 51.00000 -1.50000 H55C 2 0.628360 0.140335 0.620944 51.00000 -1.50000 AFIX 0 C56 1 0.767478 0.145118 0.704367 51.00000 0.11488 0.06524 = 0.15527 0.02339 0.06988 -0.01025 AFIX 137 H56A 2 0.771118 0.108870 0.671587 51.00000 -1.50000 H56B 2 0.743197 0.128469 0.744397 51.00000 -1.50000 H56C 2 0.820559 0.161998 0.717983 51.00000 -1.50000 AFIX 0 SAME 0.02 0.04 C57 Si1A C58A > C60A PART 0 C57 1 0.625858 0.366343 0.735192 11.00000 0.07359 0.07358 = 0.08647 -0.00773 0.02430 -0.00687 PART 1 AFIX 23 H57A 2 0.583524 0.398637 0.721360 41.00000 -1.20000 H57B 2 0.624789 0.333903 0.697417 41.00000 -1.20000 AFIX 23 PART 2 H57C 2 0.602458 0.364121 0.687725 -41.00000 -1.20000 H57D 2 0.649985 0.321887 0.743315 -41.00000 -1.20000 AFIX 0 PART 1 SI1 5 0.579512 0.317001 0.802817 41.00000 0.09053 0.09544 = 0.08787 -0.01173 0.03278 -0.03083 C58 1 0.566126 0.366661 0.882856 41.00000 0.15831 0.12033 = 0.13106 -0.01849 0.06686 -0.03280 AFIX 137 H58A 2 0.618029 0.378908 0.904574 41.00000 -1.50000 H58B 2 0.537693 0.339602 0.914199 41.00000 -1.50000 H58C 2 0.535750 0.407091 0.871087 41.00000 -1.50000 AFIX 0 C59 1 0.478313 0.280472 0.772656 41.00000 0.09864 0.15886 = 0.14203 0.00749 0.01721 -0.05815 AFIX 137 H59A 2 0.440506 0.316732 0.762786 41.00000 -1.50000 H59B 2 0.459652 0.251949 0.808277 41.00000 -1.50000 H59C 2 0.483087 0.254076 0.731497 41.00000 -1.50000 AFIX 0 C60 1 0.642748 0.242638 0.835661 41.00000 0.17448 0.13177 = 0.10285 0.02799 0.01318 0.00020 AFIX 137 H60A 2 0.639099 0.207007 0.801693 41.00000 -1.50000 H60B 2 0.623444 0.226275 0.878010 41.00000 -1.50000 H60C 2 0.697947 0.256712 0.844028 41.00000 -1.50000 AFIX 0 N2 3 0.504846 0.351338 0.501722 21.00000 0.04924 0.08555 = 0.12694 0.00300 -0.00910 -0.01185 C11 1 0.424891 0.374488 0.476042 21.00000 0.06806 0.10583 = 0.14659 0.00353 -0.00789 -0.01213 AFIX 23 H11A 2 0.429708 0.403771 0.436295 21.00000 -1.20000 H11B 2 0.402026 0.401201 0.511736 21.00000 -1.20000 AFIX 0 C12 1 0.367759 0.316178 0.455124 21.00000 0.07359 0.11540 = 0.15135 -0.01209 -0.01851 -0.01004 AFIX 23 H12A 2 0.387503 0.291060 0.416839 21.00000 -1.20000 H12B 2 0.314519 0.333660 0.440647 21.00000 -1.20000 AFIX 0 C13 1 0.363756 0.269963 0.517913 21.00000 0.07449 0.11299 = 0.16616 -0.00821 0.00239 -0.03169 AFIX 23 H13A 2 0.342839 0.294800 0.555859 21.00000 -1.20000 H13B 2 0.328403 0.231699 0.506448 21.00000 -1.20000 AFIX 0 C14 1 0.447126 0.245634 0.538190 21.00000 0.08938 0.10933 = 0.17866 0.00992 -0.01004 -0.03100 AFIX 23 H14A 2 0.469062 0.222533 0.499636 21.00000 -1.20000 H14B 2 0.446922 0.214191 0.576750 21.00000 -1.20000 AFIX 0 C15 1 0.498370 0.308974 0.559229 21.00000 0.07897 0.10794 = 0.15062 0.01277 -0.01954 -0.02808 AFIX 23 H15A 2 0.473392 0.333750 0.595163 21.00000 -1.20000 H15B 2 0.551743 0.294908 0.577662 21.00000 -1.20000 AFIX 0 PART 2 N2A 3 0.505181 0.349978 0.526093 -21.00000 0.05455 0.08284 = 0.13835 0.00181 -0.00127 -0.01488 C11A 1 0.470455 0.338285 0.459163 -21.00000 0.07611 0.11141 = 0.14737 -0.01008 0.00846 -0.01892 AFIX 23 H11C 2 0.512919 0.332056 0.428211 -21.00000 -1.20000 H11D 2 0.439292 0.377860 0.443588 -21.00000 -1.20000 AFIX 0 C12A 1 0.415841 0.276138 0.455082 -21.00000 0.08839 0.12175 = 0.16253 -0.02046 -0.00081 -0.02358 AFIX 23 H12C 2 0.391119 0.272116 0.408163 -21.00000 -1.20000 H12D 2 0.448671 0.235975 0.464678 -21.00000 -1.20000 AFIX 0 C13A 1 0.351212 0.277666 0.503565 -21.00000 0.07470 0.11349 = 0.16727 -0.00903 -0.00023 -0.02812 AFIX 23 H13C 2 0.324762 0.233807 0.504924 -21.00000 -1.20000 H13D 2 0.311149 0.311827 0.489484 -21.00000 -1.20000 AFIX 0 C14A 1 0.393407 0.295090 0.574252 -21.00000 0.08130 0.11700 = 0.15382 0.00618 0.00849 -0.03469 AFIX 23 H14C 2 0.353137 0.300208 0.607446 -21.00000 -1.20000 H14D 2 0.428433 0.257702 0.589581 -21.00000 -1.20000 AFIX 0 C15A 1 0.442070 0.358468 0.573381 -21.00000 0.06514 0.09978 = 0.12923 -0.00155 0.00088 -0.02240 AFIX 23 H15C 2 0.407618 0.396352 0.558459 -21.00000 -1.20000 H15D 2 0.466098 0.368184 0.619629 -21.00000 -1.20000 AFIX 0 C55A 1 0.626316 0.204224 0.635662 -51.00000 0.08975 0.07389 = 0.14030 -0.00705 0.07029 -0.04096 AFIX 3 H55D 2 0.618547 0.176624 0.594792 -51.00000 -1.50000 H55E 2 0.616986 0.251034 0.623562 -51.00000 -1.50000 H55F 2 0.589146 0.190394 0.668422 -51.00000 -1.50000 AFIX 0 C56A 1 0.734851 10.134380 0.705318 -51.00000 0.10236 0.06324 = 0.14212 -0.00389 0.03920 -0.03281 AFIX 3 H56D 2 0.784101 0.110740 0.698548 -51.00000 -1.50000 H56E 2 0.689721 0.105610 0.691708 -51.00000 -1.50000 H56F 2 0.733711 0.146240 0.753318 -51.00000 -1.50000 AFIX 0 SI1A 5 0.534518 0.355143 0.780347 -41.00000 0.09984 0.10363 = 0.10887 -0.00464 0.01773 -0.02247 C58A 1 0.528473 0.410366 0.857606 -41.00000 0.13082 0.11440 = 0.12528 -0.00715 0.04997 -0.01764 AFIX 137 H58D 2 0.519897 0.456599 0.843001 -41.00000 -1.50000 H58E 2 0.577968 0.407219 0.886564 -41.00000 -1.50000 H58F 2 0.484432 0.395804 0.883162 -41.00000 -1.50000 AFIX 0 C59A 1 0.439855 0.377327 0.726293 -41.00000 0.10790 0.12321 = 0.13230 -0.00115 0.01934 -0.01597 AFIX 137 H59D 2 0.396449 0.382742 0.755656 -41.00000 -1.50000 H59E 2 0.426890 0.341605 0.693514 -41.00000 -1.50000 H59F 2 0.447648 0.419019 0.701968 -41.00000 -1.50000 AFIX 0 C60A 1 0.518613 0.266298 0.810221 -41.00000 0.09785 0.12416 = 0.11294 -0.00268 0.01795 -0.03751 AFIX 137 H60D 2 0.569944 0.245050 0.821570 -41.00000 -1.50000 H60E 2 0.489241 0.241113 0.773985 -41.00000 -1.50000 H60F 2 0.488477 0.267050 0.850470 -41.00000 -1.50000 AFIX 0 C39A 1 0.693868 0.499274 1.034626 -61.00000 0.09583 0.08448 = 0.09188 -0.01218 0.02562 0.00904 AFIX 23 H39C 2 0.716673 0.468397 1.070013 -61.00000 -1.20000 H39D 2 0.653848 0.474381 1.005490 -61.00000 -1.20000 AFIX 0 C40A 1 0.652606 0.557786 1.069337 -61.00000 0.10378 0.09337 = 0.09909 -0.01646 0.02116 0.01552 AFIX 23 H40C 2 0.610165 0.540724 1.096224 -61.00000 -1.20000 H40D 2 0.628982 0.589143 1.034774 -61.00000 -1.20000 AFIX 0 C41A 1 0.717829 0.593592 1.116691 -61.00000 0.10931 0.09612 = 0.10209 -0.02457 0.01865 0.01902 AFIX 23 H41C 2 0.694631 0.629977 1.142436 -61.00000 -1.20000 H41D 2 0.744457 0.561725 1.149200 -61.00000 -1.20000 AFIX 0 C42A 1 0.777314 0.621880 1.067424 -61.00000 0.10928 0.08607 = 0.09886 -0.02466 0.01672 0.01022 AFIX 23 H42C 2 0.749134 0.648927 1.031250 -61.00000 -1.20000 H42D 2 0.817532 0.650175 1.092497 -61.00000 -1.20000 AFIX 0 C43A 1 0.816907 0.560476 1.036460 -61.00000 0.09640 0.07550 = 0.08901 -0.01709 0.01644 0.00721 AFIX 23 H43C 2 0.860243 0.575475 1.009435 -61.00000 -1.20000 H43D 2 0.839943 0.531450 1.073406 -61.00000 -1.20000 AFIX 0 C61A 1 0.602395 0.556689 0.702070 -31.00000 0.09165 0.09324 = 0.13243 -0.00135 0.01272 0.03137 AFIX 23 H61C 2 0.595328 0.532366 0.658439 -31.00000 -1.20000 H61D 2 0.617825 0.603181 0.693003 -31.00000 -1.20000 AFIX 0 C62A 1 0.525434 0.554766 0.739441 -31.00000 0.10045 0.10700 = 0.16299 0.00291 0.02595 0.02511 AFIX 23 H62C 2 0.500016 0.510375 0.736751 -31.00000 -1.20000 H62D 2 0.487044 0.589162 0.722387 -31.00000 -1.20000 AFIX 0 C63A 1 0.563687 10.571270 0.814771 -31.00000 0.10482 0.10693 = 0.14095 -0.01217 0.04510 0.01826 AFIX 23 H63C 2 0.572991 0.619662 0.820648 -31.00000 -1.20000 H63D 2 0.529055 0.555730 0.849543 -31.00000 -1.20000 AFIX 0 C64A 1 0.642562 0.532432 0.819422 -31.00000 0.10785 0.09127 = 0.11492 -0.00080 0.04859 0.01396 AFIX 23 H64C 2 0.684426 0.557813 0.845967 -31.00000 -1.20000 H64D 2 0.636396 0.488634 0.841364 -31.00000 -1.20000 AFIX 0 HKLF 4 REM 210809c_0m_a.res in P2(1)/c REM wR2 = 0.1583, GooF = S = 1.016, Restrained GooF = 1.025 for all data REM R1 = 0.0562 for 6081 Fo > 4sig(Fo) and 0.1252 for all 11111 data REM 864 parameters refined using 791 restraints END WGHT 0.0767 0.3151 REM Highest difference peak 0.316, deepest hole -0.524, 1-sigma level 0.051 Q1 1 0.5067 0.2998 0.4694 11.00000 0.05 0.32 Q2 1 0.4406 0.2430 0.4883 11.00000 0.05 0.30 ; _shelx_res_checksum 5037 _shelx_hkl_file ; 1 0 0 537.95 10.80 -1 0 0 527.95 10.70 2 0 0 1557.14 32.50 2 0 0 1605.24 31.80 3 0 0 13.80 1.50 3 0 0 11.50 0.60 -3 0 0 10.80 1.10 4 0 0 1964.60 39.20 4 0 0 1905.91 38.80 -4 0 0 1931.71 39.00 -5 0 0 664.13 14.40 5 0 0 657.73 13.50 5 0 0 679.03 14.70 6 0 0 198.48 4.40 6 0 0 206.58 5.90 -6 0 0 197.78 5.60 7 0 0 4.20 2.20 -7 0 0 1.40 3.80 7 0 0 4.30 0.80 -7 0 0 2.70 1.90 8 0 0 492.05 10.30 8 0 0 499.95 12.30 -8 0 0 511.85 12.10 -9 0 0 -5.40 4.90 -9 0 0 6.50 2.40 9 0 0 7.60 1.00 9 0 0 5.90 3.00 -10 0 0 210.28 6.90 10 0 0 197.38 7.50 10 0 0 211.18 4.60 -11 0 0 14.30 3.50 -11 0 0 3.70 7.40 11 0 0 4.50 3.80 12 0 0 100.99 6.70 -12 0 0 105.39 6.50 13 0 0 12.10 4.40 -14 0 0 1.90 3.70 -14 0 0 1.40 7.60 14 0 0 12.50 4.80 -15 0 0 -3.80 3.70 15 0 0 6.10 4.80 -15 0 0 3.70 9.10 -16 0 0 48.10 5.70 16 0 0 54.59 6.90 -17 0 0 -1.50 4.80 -17 0 0 -6.80 10.50 17 0 0 1.40 5.20 18 0 0 7.40 5.80 -18 0 0 0.30 10.60 -18 0 0 8.80 5.70 -19 0 0 10.20 6.00 -19 0 0 -5.20 11.00 19 0 0 -1.20 6.00 -20 0 0 12.10 6.40 20 0 0 4.10 7.20 -20 0 0 -4.50 11.70 -21 0 0 14.40 7.00 21 0 0 6.10 7.80 -21 0 0 -0.30 14.20 1 -1 0 976.60 19.70 -1 -1 0 974.30 20.00 1 1 0 986.60 20.20 1 1 0 973.00 20.20 -1 1 0 995.80 20.50 -2 -1 0 111.69 2.80 -2 1 0 106.79 2.40 2 1 0 115.29 2.90 2 1 0 114.49 2.70 -2 1 0 114.39 2.80 -3 -1 0 3.80 0.90 3 -1 0 4.80 1.00 3 1 0 4.30 1.00 -3 1 0 -0.60 2.10 -3 1 0 4.70 0.50 -3 1 0 2.90 0.80 3 1 0 4.10 0.80 -4 -1 0 9.70 1.70 4 -1 0 10.40 1.60 4 1 0 13.30 1.80 -4 1 0 8.60 0.80 4 1 0 8.90 1.10 -4 1 0 8.10 1.40 5 -1 0 10.50 1.80 5 -1 0 9.30 0.80 -5 -1 0 8.90 1.60 -5 1 0 -0.90 4.00 5 1 0 8.60 1.80 -5 1 0 9.80 1.70 6 -1 0 47.50 1.40 6 -1 0 49.70 3.10 -6 -1 0 49.90 2.70 6 1 0 44.10 3.10 -6 1 0 49.70 2.70 6 1 0 43.50 1.90 -7 -1 0 162.08 5.20 7 -1 0 170.28 5.50 -7 1 0 171.18 5.20 7 1 0 171.58 4.20 7 1 0 163.38 5.60 8 -1 0 146.59 5.40 -8 -1 0 146.49 5.30 -8 1 0 140.19 5.00 -8 1 0 132.39 3.10 8 1 0 152.68 5.90 8 1 0 140.89 3.70 -9 -1 0 26.60 3.10 9 -1 0 18.40 3.10 9 1 0 28.10 3.30 9 1 0 26.90 1.80 -9 1 0 25.70 2.90 10 -1 0 3.40 3.10 -10 -1 0 -2.60 5.40 -10 -1 0 4.70 2.90 -10 1 0 1.00 2.80 -10 1 0 -2.50 5.80 10 1 0 6.00 3.10 10 1 0 4.10 1.20 -11 -1 0 58.79 4.80 11 -1 0 58.99 5.50 11 1 0 62.49 5.50 -11 1 0 52.59 5.20 12 -1 0 10.60 4.10 -12 -1 0 -8.70 6.90 -12 -1 0 12.20 3.90 -12 1 0 9.00 3.70 -12 1 0 -2.50 6.60 12 1 0 17.90 4.20 13 -1 0 10.50 4.30 -13 -1 0 -3.70 7.00 -13 -1 0 9.40 3.70 13 1 0 18.00 4.60 -13 1 0 9.70 7.80 -13 1 0 13.40 4.10 -14 -1 0 -4.30 4.10 -14 -1 0 4.40 7.90 14 -1 0 -0.50 4.90 -14 1 0 -3.00 3.50 14 1 0 4.70 4.40 -14 1 0 16.40 8.60 -15 -1 0 10.20 4.40 -15 -1 0 -2.50 7.70 15 -1 0 8.40 4.90 -15 1 0 -5.30 8.90 15 1 0 0.90 4.70 -15 1 0 7.90 3.90 -16 -1 0 -0.90 4.00 -16 -1 0 0.00 8.80 16 -1 0 -6.10 4.60 -16 1 0 4.90 9.50 16 1 0 0.00 5.00 -16 1 0 -3.10 4.50 -17 -1 0 -5.50 9.20 -17 -1 0 28.80 5.80 17 -1 0 30.40 6.50 -17 1 0 16.60 4.80 -17 1 0 -9.20 9.70 17 1 0 14.60 5.80 -18 -1 0 4.40 10.40 18 -1 0 10.60 5.70 -18 -1 0 -7.20 5.10 18 1 0 0.50 5.70 -18 1 0 -12.10 11.20 -18 1 0 1.20 5.30 -19 -1 0 -1.70 4.90 -19 -1 0 0.00 10.90 19 -1 0 1.80 6.30 19 1 0 7.80 6.20 -19 1 0 5.90 12.70 -19 1 0 -6.10 5.70 20 -1 0 9.60 6.20 -20 -1 0 -10.30 11.10 -20 -1 0 -0.80 6.20 -20 1 0 -8.50 12.10 20 1 0 -7.10 6.20 -20 1 0 -1.50 6.20 21 -1 0 -1.00 6.70 -21 -1 0 -1.70 15.10 -21 -1 0 -6.40 6.60 -21 1 0 -16.80 13.80 21 1 0 1.70 6.90 -21 1 0 4.90 6.00 0 -2 0 874.21 18.00 0 -2 0 894.01 17.90 0 2 0 880.31 18.00 1 -2 0 76.79 2.10 -1 -2 0 76.19 1.90 1 -2 0 76.69 1.90 -1 -2 0 74.69 2.10 -1 -2 0 76.19 2.00 1 2 0 75.99 2.30 2 -2 0 1647.64 33.20 2 -2 0 1629.34 33.10 -2 -2 0 1638.94 32.90 -2 2 0 1617.64 33.60 2 2 0 1664.13 33.40 2 2 0 1622.24 33.00 -3 -2 0 191.88 4.90 3 -2 0 199.98 4.90 3 -2 0 201.38 5.00 3 2 0 196.88 5.00 -3 2 0 202.88 4.50 3 2 0 202.78 5.00 -4 -2 0 282.37 6.90 4 2 0 289.77 7.10 -4 2 0 283.27 6.20 4 2 0 294.57 6.90 -4 2 0 283.27 6.80 5 -2 0 224.18 6.10 -5 -2 0 224.68 6.00 5 2 0 229.68 6.10 5 2 0 227.68 5.60 -5 2 0 223.98 5.80 -5 2 0 215.88 4.90 -6 -2 0 51.79 3.10 6 -2 0 51.19 3.00 -6 2 0 54.29 3.10 -6 2 0 49.40 1.60 6 2 0 56.29 3.30 6 2 0 47.20 2.30 -7 -2 0 32.70 3.20 7 -2 0 32.30 3.00 -7 2 0 28.70 1.30 -7 2 0 32.10 3.00 7 2 0 31.60 2.10 7 2 0 33.50 3.20 8 -2 0 15.80 2.70 -8 -2 0 4.20 4.60 -8 -2 0 23.30 2.80 8 2 0 24.30 3.00 -8 2 0 -0.20 5.00 8 2 0 18.20 2.10 -8 2 0 13.60 1.00 -8 2 0 19.40 2.60 9 -2 0 -0.40 2.50 -9 -2 0 -3.50 5.20 -9 -2 0 0.20 2.50 9 2 0 -0.20 2.60 9 2 0 1.60 1.40 -9 2 0 -1.40 2.30 -9 2 0 -3.30 6.00 10 -2 0 69.29 5.00 -10 -2 0 73.89 5.10 -10 2 0 79.29 4.90 10 2 0 76.19 5.30 10 2 0 73.29 3.00 -11 -2 0 1.50 2.90 11 -2 0 1.10 3.40 -11 -2 0 -1.50 7.20 -11 2 0 -3.90 6.80 -11 2 0 0.50 3.10 11 2 0 7.00 4.00 -12 -2 0 18.90 3.80 -12 -2 0 24.70 7.80 12 -2 0 7.70 4.40 -12 2 0 19.20 3.90 -12 2 0 1.20 8.00 12 2 0 19.30 4.30 13 -2 0 -3.20 4.00 -13 -2 0 -2.50 3.90 -13 2 0 -4.40 7.50 -13 2 0 3.00 3.40 14 -2 0 31.80 5.40 -14 -2 0 39.10 4.90 -14 2 0 41.80 4.70 14 2 0 30.30 5.80 15 -2 0 1.50 4.60 -15 -2 0 15.00 9.20 -15 -2 0 -2.30 3.80 15 2 0 -2.30 4.60 -15 2 0 -4.30 9.50 -15 2 0 -1.50 4.30 -16 -2 0 3.10 4.80 16 -2 0 4.90 5.10 -16 -2 0 -9.80 9.00 16 2 0 4.30 5.00 -16 2 0 3.50 9.30 -16 2 0 3.00 4.70 -17 -2 0 -17.30 8.30 17 -2 0 2.90 5.20 -17 -2 0 -6.80 5.10 17 2 0 0.50 5.40 -17 2 0 1.60 4.90 -17 2 0 -0.70 11.30 -18 -2 0 2.60 4.90 -18 -2 0 -5.00 9.60 18 -2 0 7.50 6.40 -18 2 0 3.70 4.80 -18 2 0 5.00 10.60 18 2 0 -6.60 5.30 19 -2 0 -8.00 5.70 -19 -2 0 -7.30 5.60 -19 -2 0 -9.60 10.30 -19 2 0 0.40 5.80 19 2 0 -2.20 6.70 -19 2 0 -2.00 11.00 -20 -2 0 -2.70 12.90 20 -2 0 -6.60 5.80 -20 -2 0 7.40 5.60 -20 2 0 1.40 5.50 20 2 0 4.70 7.20 -20 2 0 5.40 14.50 -21 -2 0 12.20 6.90 21 -2 0 15.20 5.60 21 -2 0 2.50 6.80 -21 -2 0 -5.40 15.40 -21 2 0 -6.50 16.10 21 2 0 -10.40 7.30 -21 2 0 9.70 6.90 0 -3 0 -0.80 0.70 0 -3 0 0.10 0.50 0 3 0 -0.30 0.90 0 3 0 0.10 1.00 1 -3 0 74.39 2.50 1 -3 0 77.49 2.10 -1 -3 0 74.69 2.50 -1 -3 0 74.19 2.00 -1 -3 0 75.69 2.30 1 3 0 71.49 2.70 -1 3 0 73.09 2.50 -2 -3 0 37.50 1.90 2 -3 0 37.30 1.70 2 3 0 37.60 1.80 2 3 0 31.80 2.20 3 -3 0 10.90 1.60 -3 -3 0 4.60 1.80 -3 -3 0 8.80 1.70 3 -3 0 9.80 1.60 3 3 0 4.60 1.50 -3 3 0 -4.30 3.90 3 3 0 6.30 1.90 -3 3 0 11.20 1.50 -4 -3 0 785.72 16.70 4 -3 0 775.32 16.50 4 -3 0 779.12 16.50 4 3 0 781.22 16.70 4 3 0 784.92 16.70 -4 3 0 761.72 16.10 5 -3 0 838.72 18.40 5 -3 0 850.81 18.40 -5 -3 0 891.61 18.70 -5 3 0 877.21 17.80 5 3 0 856.71 18.70 5 3 0 879.51 18.40 6 -3 0 105.29 4.20 6 -3 0 97.39 3.80 -6 -3 0 104.59 3.90 6 3 0 95.69 3.60 -6 3 0 91.69 2.90 -6 3 0 101.39 3.80 6 3 0 98.79 4.10 7 -3 0 216.58 6.60 -7 -3 0 214.08 6.40 7 3 0 216.68 6.80 -7 3 0 203.18 4.90 -7 3 0 218.28 6.40 7 3 0 211.48 5.70 8 -3 0 5.70 2.30 -8 -3 0 -1.60 3.80 -8 -3 0 2.40 2.20 -8 3 0 -2.10 5.20 -8 3 0 2.80 1.10 8 3 0 6.40 2.60 -8 3 0 5.90 2.10 8 3 0 4.30 1.80 -9 -3 0 233.28 7.60 9 -3 0 239.48 7.50 9 3 0 225.48 7.70 -9 3 0 238.58 7.40 9 3 0 231.58 6.20 10 -3 0 17.90 3.40 -10 -3 0 21.80 3.20 -10 3 0 0.20 6.30 10 3 0 15.40 3.40 -10 3 0 24.50 3.40 10 3 0 17.60 2.10 11 -3 0 82.69 6.40 -11 -3 0 78.79 5.80 11 3 0 64.59 5.80 -11 3 0 72.29 5.60 12 -3 0 29.10 4.50 -12 -3 0 22.50 4.30 -12 -3 0 23.50 7.60 12 3 0 24.00 4.40 -12 3 0 22.80 3.70 -13 -3 0 45.50 9.70 -13 -3 0 26.30 4.30 13 -3 0 31.30 5.50 13 3 0 31.00 4.90 -13 3 0 26.30 4.40 14 -3 0 9.70 4.80 -14 -3 0 -4.00 7.10 -14 -3 0 4.90 4.00 14 3 0 -1.60 4.50 -14 3 0 8.00 9.60 -14 3 0 2.40 3.80 -15 -3 0 36.80 5.50 15 -3 0 30.80 6.00 -15 3 0 32.30 5.10 -15 3 0 1.10 9.80 15 3 0 22.90 5.30 -16 -3 0 13.60 5.40 -16 -3 0 2.40 9.40 16 -3 0 13.50 5.20 16 3 0 13.40 5.40 -16 3 0 6.00 9.60 -16 3 0 10.10 4.80 17 -3 0 25.50 6.00 -17 -3 0 32.40 6.20 -17 3 0 22.80 5.60 -17 3 0 -4.00 10.00 17 3 0 18.60 6.70 18 -3 0 14.70 5.90 -18 -3 0 -10.70 10.10 -18 -3 0 8.00 5.80 18 -3 0 -2.00 3.70 -18 3 0 -0.30 5.60 -18 3 0 -13.60 10.10 18 3 0 13.80 6.30 -19 -3 0 -12.20 11.30 -19 -3 0 5.50 5.40 19 -3 0 17.40 4.90 19 -3 0 7.10 5.80 19 3 0 1.90 6.20 -19 3 0 5.50 6.00 -19 3 0 -2.10 12.40 -20 -3 0 -25.00 11.90 20 -3 0 7.70 5.20 -20 -3 0 0.90 5.70 20 -3 0 4.40 7.10 20 3 0 0.50 7.30 -20 3 0 -7.90 12.00 -21 -3 0 11.80 6.90 21 -3 0 6.50 7.10 21 -3 0 7.00 5.70 -21 3 0 -1.40 17.30 21 3 0 16.70 8.20 0 -4 0 87.69 3.20 0 -4 0 88.69 2.60 0 4 0 89.09 3.40 -1 -4 0 32.20 2.50 -1 -4 0 30.40 1.90 1 -4 0 29.40 2.60 1 -4 0 26.50 1.60 -1 4 0 29.70 2.50 1 4 0 34.30 2.80 2 -4 0 1101.69 22.80 -2 -4 0 1109.59 22.70 2 -4 0 1084.69 22.40 -2 -4 0 1090.29 22.90 -2 -4 0 1100.79 22.50 2 4 0 1117.99 23.20 -3 -4 0 144.09 4.50 3 -4 0 152.38 4.30 3 -4 0 146.79 4.40 3 4 0 154.18 4.70 -3 4 0 153.48 4.50 3 4 0 151.88 5.10 4 -4 0 163.88 4.70 4 -4 0 159.18 4.70 -4 -4 0 155.98 4.80 -4 4 0 162.38 4.60 4 4 0 164.48 5.10 4 4 0 169.18 5.10 -5 -4 0 2.10 1.60 5 -4 0 2.70 1.70 -5 -4 0 2.20 2.30 5 -4 0 -0.50 1.70 5 4 0 1.80 1.70 -5 4 0 0.50 4.20 5 4 0 3.30 1.70 -5 4 0 4.00 1.50 6 -4 0 84.89 3.60 -6 -4 0 85.59 3.80 6 -4 0 96.49 4.00 6 4 0 84.89 3.90 -6 4 0 83.99 3.10 6 4 0 89.89 4.40 -7 -4 0 0.80 3.40 7 -4 0 0.10 2.00 7 -4 0 2.40 2.00 -7 -4 0 3.00 2.00 7 4 0 5.00 2.00 -7 4 0 4.20 5.20 7 4 0 2.80 2.40 -7 4 0 -0.90 1.40 -8 -4 0 2.70 2.20 8 -4 0 4.80 2.40 8 -4 0 3.80 2.60 8 4 0 2.00 2.00 8 4 0 3.00 2.70 -8 4 0 -0.30 1.40 -8 4 0 0.10 6.30 -9 -4 0 13.60 3.10 9 -4 0 8.80 2.50 9 -4 0 18.90 3.00 9 4 0 19.40 2.50 9 4 0 14.20 3.20 -9 4 0 12.20 1.60 -10 -4 0 -2.30 5.40 -10 -4 0 -0.90 2.70 10 -4 0 -1.10 2.40 10 -4 0 -3.30 2.80 10 4 0 -2.30 2.10 -10 4 0 6.10 3.00 10 4 0 1.20 3.10 -10 4 0 -1.40 6.50 -11 -4 0 4.20 6.90 11 -4 0 5.70 3.20 -11 -4 0 4.30 3.60 11 -4 0 6.30 3.60 -11 4 0 7.20 3.50 -11 4 0 -3.80 6.50 11 4 0 2.30 3.30 11 4 0 5.30 2.30 12 -4 0 3.90 3.00 -12 -4 0 -0.30 3.30 12 -4 0 2.30 3.70 -12 -4 0 14.10 7.90 -12 4 0 -4.10 3.50 12 4 0 4.90 4.20 -12 4 0 2.60 7.60 13 -4 0 1.80 4.20 -13 -4 0 -3.20 3.70 13 -4 0 -1.90 2.90 -13 4 0 5.50 8.40 13 4 0 1.50 4.60 -13 4 0 1.20 4.00 14 -4 0 -1.70 3.60 14 -4 0 -0.80 4.40 -14 -4 0 -3.80 7.70 -14 -4 0 2.40 4.40 -14 4 0 0.10 8.50 -14 4 0 -2.10 3.60 14 4 0 1.80 4.60 -15 -4 0 -0.10 4.00 15 -4 0 4.60 3.80 -15 -4 0 -0.20 7.80 15 -4 0 -6.60 4.40 15 4 0 -6.40 4.50 -15 4 0 1.40 3.90 -15 4 0 5.20 8.80 -16 -4 0 15.80 5.40 16 -4 0 7.20 4.20 16 -4 0 17.50 5.90 -16 -4 0 -13.40 8.20 -16 4 0 -6.40 9.20 16 4 0 14.80 6.30 -17 -4 0 -2.30 4.80 17 -4 0 3.10 5.10 17 -4 0 -0.30 3.70 -17 -4 0 -3.70 9.10 -17 4 0 8.50 10.70 17 4 0 -5.80 5.30 18 -4 0 2.30 5.60 -18 -4 0 1.40 5.10 18 -4 0 4.20 4.60 -18 -4 0 1.90 10.80 -18 4 0 -4.10 11.80 18 4 0 6.10 6.60 19 -4 0 -5.70 5.60 19 -4 0 7.10 4.80 -19 -4 0 -7.90 10.10 -19 -4 0 -6.60 5.20 19 4 0 -0.60 6.20 -19 4 0 4.60 11.60 -20 -4 0 -2.80 5.60 20 -4 0 12.60 5.20 20 -4 0 -3.00 6.10 20 4 0 4.20 7.70 -20 4 0 -17.70 13.80 21 -4 0 3.90 6.60 -21 -4 0 -11.40 5.70 21 -4 0 4.80 6.40 -21 4 0 -3.60 15.50 0 -5 0 0.20 1.90 0 -5 0 0.10 1.20 0 5 0 -0.70 2.40 0 5 0 -2.60 2.80 1 -5 0 46.00 2.40 -1 -5 0 49.00 3.20 1 -5 0 47.90 3.30 -1 -5 0 50.59 2.40 -1 5 0 49.99 3.90 1 5 0 55.79 3.90 2 -5 0 33.70 2.80 -2 -5 0 33.70 2.00 -2 -5 0 36.70 2.60 -2 -5 0 29.80 2.70 2 -5 0 31.20 2.10 -2 5 0 29.60 2.90 2 5 0 34.90 3.50 -3 -5 0 1741.23 35.70 3 -5 0 1719.73 35.60 3 -5 0 1719.43 35.10 3 5 0 1733.73 36.00 3 5 0 1750.62 35.50 4 -5 0 126.79 4.30 4 -5 0 132.99 4.20 -4 -5 0 132.49 4.70 4 5 0 125.99 4.40 4 5 0 127.39 4.90 -4 5 0 125.59 4.40 -5 -5 0 268.57 7.30 5 -5 0 273.57 7.20 5 -5 0 268.87 7.00 5 5 0 260.47 7.50 -5 5 0 266.87 6.90 5 5 0 263.57 7.30 6 -5 0 316.67 8.20 -6 -5 0 322.07 8.50 6 -5 0 318.77 8.50 6 5 0 330.57 8.70 6 5 0 328.27 8.70 -6 5 0 320.07 7.90 7 -5 0 333.07 8.80 7 -5 0 318.97 8.50 -7 -5 0 318.97 8.80 -7 5 0 311.97 7.90 7 5 0 325.67 9.20 7 5 0 320.87 8.70 8 -5 0 33.30 3.60 -8 -5 0 36.60 4.20 8 -5 0 36.90 3.90 8 5 0 41.50 4.00 8 5 0 37.70 3.70 -8 5 0 26.20 2.80 9 -5 0 64.19 4.20 9 -5 0 64.89 5.00 -9 -5 0 60.69 4.50 9 5 0 63.19 4.90 9 5 0 63.69 4.30 -9 5 0 49.00 3.10 -10 -5 0 -2.10 2.80 10 -5 0 -1.30 2.90 10 -5 0 -2.70 3.30 10 5 0 -3.90 3.10 10 5 0 2.90 2.60 -10 5 0 2.10 7.00 -11 -5 0 25.40 4.00 11 -5 0 22.30 4.00 11 -5 0 23.50 3.60 11 5 0 31.30 4.20 11 5 0 25.60 3.20 -12 -5 0 9.30 3.80 -12 -5 0 0.70 8.10 12 -5 0 1.50 3.00 12 -5 0 -2.00 4.10 12 5 0 -1.70 3.70 -12 5 0 -5.10 7.60 -13 -5 0 18.00 4.70 13 -5 0 19.90 4.20 13 -5 0 15.30 5.00 -13 -5 0 1.10 7.60 -13 5 0 0.80 8.30 13 5 0 17.90 4.90 14 -5 0 4.20 4.40 -14 -5 0 0.50 7.50 -14 -5 0 1.80 4.60 14 -5 0 6.90 4.00 -14 5 0 0.40 9.50 14 5 0 2.70 4.70 15 -5 0 19.70 4.00 15 -5 0 24.00 5.20 -15 -5 0 -5.40 7.90 -15 -5 0 32.20 5.70 -15 5 0 1.60 8.90 15 5 0 14.50 5.50 16 -5 0 14.80 5.20 -16 -5 0 21.80 5.20 16 -5 0 18.60 4.70 -16 -5 0 -5.20 7.70 -16 5 0 -2.80 9.50 16 5 0 18.80 5.70 -17 -5 0 -10.60 8.90 -17 -5 0 27.40 6.30 17 -5 0 12.50 6.10 17 -5 0 24.90 5.00 -17 5 0 -8.40 10.90 17 5 0 15.70 6.30 18 -5 0 -1.30 5.40 -18 -5 0 3.10 5.30 18 -5 0 0.80 4.10 18 5 0 5.50 5.90 -18 5 0 -12.50 11.50 -19 -5 0 22.80 5.90 19 -5 0 20.50 6.90 19 -5 0 10.50 5.10 19 5 0 16.80 6.90 -19 5 0 -5.30 11.30 20 -5 0 0.50 6.90 -20 -5 0 -4.70 6.80 20 -5 0 0.20 4.80 20 5 0 11.50 7.80 -20 5 0 -9.00 13.00 -21 -5 0 5.10 7.20 21 -5 0 2.50 7.50 -21 5 0 -5.70 26.10 0 -6 0 45.10 2.40 0 -6 0 45.40 3.40 0 6 0 51.59 3.80 1 -6 0 7.20 2.10 -1 -6 0 2.60 1.90 -1 -6 0 3.20 1.40 1 -6 0 5.10 1.30 1 6 0 -0.40 2.60 -1 6 0 -2.60 3.40 -1 6 0 8.60 2.60 1 6 0 5.70 2.50 2 -6 0 268.87 7.30 -2 -6 0 261.57 6.70 2 -6 0 264.37 6.30 -2 -6 0 258.07 7.10 -2 -6 0 255.77 6.30 2 6 0 261.57 7.60 -2 6 0 263.17 7.50 3 -6 0 66.49 3.70 3 -6 0 65.69 2.80 -3 -6 0 67.39 2.90 -3 -6 0 64.99 3.40 -3 -6 0 67.69 3.40 -3 6 0 60.49 3.70 3 6 0 65.69 4.10 3 6 0 67.99 3.20 4 -6 0 79.39 3.60 -4 -6 0 75.09 3.70 4 -6 0 79.29 3.30 4 6 0 79.89 3.60 4 6 0 83.49 4.40 -4 6 0 79.29 3.90 -5 -6 0 -2.70 1.80 5 -6 0 -0.30 1.60 -5 -6 0 -0.30 1.80 5 -6 0 2.30 1.80 5 6 0 0.40 2.40 5 6 0 -1.60 1.80 -5 6 0 -0.60 5.30 -5 6 0 -1.60 1.90 6 -6 0 270.27 7.50 -6 -6 0 255.77 7.40 6 -6 0 247.38 7.10 6 6 0 246.48 7.40 -6 6 0 245.98 7.00 6 6 0 248.38 7.90 -7 -6 0 -2.40 3.00 7 -6 0 -0.50 2.20 -7 -6 0 -0.70 2.30 7 -6 0 -2.30 2.30 -7 6 0 1.80 2.10 -7 6 0 -0.80 5.90 7 6 0 1.30 2.40 7 6 0 3.50 2.50 8 -6 0 42.20 4.30 8 -6 0 41.50 4.30 -8 -6 0 39.50 4.00 8 6 0 44.40 4.30 8 6 0 43.80 4.30 -8 6 0 32.60 3.30 9 -6 0 4.10 2.70 -9 -6 0 -1.20 2.70 -9 -6 0 -0.60 4.50 9 -6 0 1.20 2.70 -9 6 0 -1.70 2.00 9 6 0 -5.80 2.60 -9 6 0 -1.30 6.60 9 6 0 8.00 3.20 10 -6 0 98.49 6.00 -10 -6 0 104.79 5.90 10 -6 0 101.49 6.40 10 6 0 94.69 6.00 10 6 0 97.99 5.50 11 -6 0 23.70 4.10 -11 -6 0 11.40 4.10 -11 -6 0 2.10 6.40 11 -6 0 11.80 3.80 -11 6 0 -3.80 8.50 11 6 0 17.10 3.50 11 6 0 11.50 3.80 12 -6 0 14.60 3.50 -12 -6 0 2.50 4.20 -12 -6 0 14.70 12.60 12 -6 0 9.30 4.10 -12 6 0 -6.50 8.50 12 6 0 10.60 4.60 13 -6 0 4.40 4.80 13 -6 0 1.60 3.50 -13 -6 0 10.70 4.70 13 6 0 2.60 4.30 -13 6 0 3.80 8.50 14 -6 0 83.29 8.10 -14 -6 0 73.59 6.80 14 -6 0 72.69 6.50 14 6 0 53.69 5.90 15 -6 0 -3.00 3.90 15 -6 0 -3.20 4.40 -15 -6 0 7.30 4.50 -15 6 0 10.90 9.30 15 6 0 5.80 4.70 16 -6 0 5.60 3.90 16 -6 0 8.40 5.20 -16 -6 0 -13.70 8.90 -16 -6 0 7.10 5.00 16 6 0 6.20 5.10 -16 6 0 -4.40 9.50 17 -6 0 18.60 5.00 -17 -6 0 9.80 5.90 17 -6 0 -1.80 5.10 17 6 0 -4.80 5.20 -17 6 0 -1.00 11.60 18 -6 0 8.00 5.70 18 -6 0 2.20 4.80 -18 -6 0 12.60 5.70 -18 6 0 -1.30 12.10 18 6 0 11.00 6.70 -19 -6 0 11.10 6.50 19 -6 0 4.80 6.50 19 -6 0 -8.90 4.70 19 6 0 -8.10 7.10 -19 6 0 -5.90 11.20 -20 -6 0 -0.50 5.90 20 -6 0 16.30 6.50 20 -6 0 9.50 5.00 20 6 0 -7.20 6.90 -20 6 0 -2.80 13.70 -21 -6 0 5.00 7.40 0 -7 0 -0.40 1.20 0 -7 0 2.00 2.20 0 7 0 -2.30 2.30 0 7 0 -1.60 3.00 -1 -7 0 3.30 2.20 -1 -7 0 1.60 1.40 1 -7 0 -0.60 2.00 1 -7 0 1.50 1.30 1 7 0 0.80 2.60 -1 7 0 -2.00 3.40 1 7 0 -3.20 2.60 -1 7 0 2.90 2.40 2 -7 0 2.50 1.40 2 -7 0 3.90 2.00 -2 -7 0 1.60 1.20 -2 -7 0 0.80 1.90 -2 -7 0 -0.60 1.60 -2 7 0 -2.10 2.10 -2 7 0 -1.60 3.80 2 7 0 1.90 2.50 3 -7 0 20.00 2.20 -3 -7 0 24.90 2.90 3 -7 0 24.90 2.70 -3 -7 0 23.50 2.60 -3 -7 0 23.50 2.30 -3 7 0 24.60 2.80 3 7 0 17.40 3.10 -4 -7 0 59.09 3.70 4 -7 0 64.39 4.00 4 -7 0 60.99 3.00 4 7 0 67.89 4.40 4 7 0 61.59 3.40 -5 -7 0 6.10 2.50 5 -7 0 4.30 1.90 -5 -7 0 1.00 2.00 5 -7 0 3.80 2.10 -5 7 0 1.90 2.30 -5 7 0 -1.30 5.80 5 7 0 2.20 2.10 5 7 0 5.90 2.80 -6 -7 0 140.49 5.80 6 -7 0 142.59 5.10 6 -7 0 135.39 5.60 6 7 0 139.19 6.30 -6 7 0 137.29 5.50 6 7 0 132.69 5.80 7 -7 0 9.40 2.50 -7 -7 0 2.20 2.80 -7 -7 0 -0.40 3.00 7 -7 0 7.00 2.20 -7 7 0 -3.00 6.40 7 7 0 4.60 2.90 7 7 0 5.50 2.60 -7 7 0 2.60 2.50 8 -7 0 98.59 5.00 -8 -7 0 89.49 5.20 8 -7 0 84.89 4.70 -8 7 0 88.79 4.50 8 7 0 91.69 5.70 8 7 0 95.49 5.30 9 -7 0 41.80 4.90 9 -7 0 36.20 3.80 -9 -7 0 41.80 4.50 9 7 0 41.10 4.30 9 7 0 49.80 5.00 -9 7 0 34.60 3.30 -10 -7 0 12.40 3.70 10 -7 0 2.10 3.60 10 -7 0 9.10 3.70 -10 -7 0 3.20 5.50 -10 7 0 -5.20 8.40 10 7 0 5.10 3.50 10 7 0 7.10 3.40 11 -7 0 8.30 4.00 -11 -7 0 2.20 6.10 -11 -7 0 13.30 4.30 11 -7 0 12.40 3.80 11 7 0 11.10 3.70 11 7 0 12.10 3.90 -11 7 0 -5.60 8.00 12 -7 0 -1.40 4.40 -12 -7 0 8.70 4.20 -12 -7 0 -6.20 6.60 12 -7 0 5.60 4.00 12 7 0 8.00 4.00 -12 7 0 -15.50 8.00 13 -7 0 9.80 4.20 13 -7 0 13.50 4.90 -13 -7 0 15.20 4.50 -13 -7 0 6.90 7.50 13 7 0 14.90 4.60 -13 7 0 8.80 9.30 14 -7 0 19.00 4.60 14 -7 0 28.30 5.60 -14 -7 0 40.40 5.90 -14 -7 0 0.40 7.00 -14 7 0 -2.10 8.50 14 7 0 16.70 5.20 -15 -7 0 -2.10 4.60 15 -7 0 10.70 4.10 15 -7 0 9.50 5.40 15 7 0 -1.30 4.70 -15 7 0 1.80 10.10 16 -7 0 7.50 5.10 -16 -7 0 0.10 4.90 16 -7 0 3.60 4.00 -16 7 0 -4.40 9.70 16 7 0 -0.20 5.00 -17 -7 0 9.20 5.40 17 -7 0 5.80 6.00 17 -7 0 4.80 4.90 -17 7 0 -17.20 9.50 17 7 0 7.90 5.50 18 -7 0 6.20 6.30 -18 -7 0 -5.10 5.90 18 -7 0 -7.00 4.20 18 7 0 0.20 5.90 -18 7 0 -0.20 10.70 19 -7 0 6.90 6.60 19 -7 0 -7.10 5.00 -19 -7 0 -4.90 6.50 -19 7 0 8.00 12.40 19 7 0 11.00 7.40 20 -7 0 -9.70 6.00 -20 -7 0 -5.40 6.60 20 -7 0 10.10 6.30 -20 7 0 7.90 14.50 20 7 0 -4.70 8.00 -21 -7 0 4.30 7.40 0 -8 0 853.31 19.40 0 -8 0 851.71 18.30 0 8 0 860.21 19.70 -1 -8 0 6.80 2.50 -1 -8 0 8.90 1.80 1 -8 0 8.60 1.70 1 -8 0 8.60 2.40 -1 8 0 -0.80 3.70 1 8 0 10.30 2.90 1 8 0 1.00 3.00 -1 8 0 8.50 2.80 2 -8 0 370.76 9.90 -2 -8 0 345.07 8.90 -2 -8 0 356.46 9.60 -2 -8 0 359.16 8.60 2 -8 0 377.06 8.70 2 8 0 363.76 10.20 -2 8 0 364.56 9.90 3 -8 0 167.38 5.00 -3 -8 0 173.98 6.00 3 -8 0 167.18 6.00 -3 -8 0 174.28 5.00 -3 -8 0 174.98 5.60 -3 8 0 175.88 6.50 3 8 0 182.58 7.10 4 -8 0 59.19 3.30 -4 -8 0 62.49 4.00 4 -8 0 61.69 4.40 -4 8 0 62.09 4.10 4 8 0 65.09 4.90 4 8 0 56.79 3.90 5 -8 0 1.30 1.80 -5 -8 0 -0.70 2.00 5 -8 0 0.20 2.30 -5 -8 0 1.60 2.50 5 8 0 -0.70 2.40 -5 8 0 -1.70 5.80 5 8 0 -0.60 3.30 -5 8 0 -0.50 2.60 6 -8 0 326.67 9.30 6 -8 0 319.27 8.50 -6 -8 0 325.07 9.30 6 8 0 331.37 9.20 -6 8 0 325.67 9.10 6 8 0 301.87 9.60 7 -8 0 17.40 3.00 -7 -8 0 13.30 3.10 7 -8 0 17.80 2.80 7 8 0 16.90 3.10 7 8 0 13.60 3.50 -7 8 0 21.10 3.20 -7 8 0 -0.40 6.90 8 -8 0 46.90 5.00 -8 -8 0 37.30 4.00 8 -8 0 39.60 3.80 8 8 0 42.50 4.70 -8 8 0 37.30 3.80 8 8 0 40.20 4.20 -9 -8 0 80.09 5.60 9 -8 0 71.49 5.00 9 -8 0 91.79 6.10 9 8 0 73.89 6.30 9 8 0 75.09 6.10 -9 8 0 64.49 4.80 10 -8 0 69.89 6.20 -10 -8 0 67.09 6.60 10 -8 0 66.19 5.40 10 8 0 66.39 6.10 10 8 0 69.69 6.50 -11 -8 0 3.60 6.10 11 -8 0 5.00 3.80 11 -8 0 2.00 4.10 -11 -8 0 -3.40 3.50 11 8 0 -0.50 3.70 11 8 0 3.30 3.90 -11 8 0 2.00 8.60 12 -8 0 47.70 5.50 12 -8 0 26.10 4.30 -12 -8 0 36.80 5.10 12 8 0 27.90 4.90 -13 -8 0 31.90 5.10 13 -8 0 21.80 4.70 13 -8 0 17.20 4.50 -13 8 0 -6.90 8.90 13 8 0 23.70 4.90 14 -8 0 67.09 7.00 -14 -8 0 86.29 8.40 14 -8 0 66.09 6.20 14 8 0 64.89 7.50 -15 -8 0 1.10 4.60 15 -8 0 -0.10 4.40 15 -8 0 1.90 4.60 15 8 0 6.20 5.60 -15 8 0 -0.60 10.00 -16 -8 0 20.20 6.20 16 -8 0 18.10 5.40 16 -8 0 14.60 4.40 16 8 0 4.70 5.40 -16 8 0 -2.90 9.60 -17 -8 0 1.50 6.00 17 -8 0 2.60 4.30 17 -8 0 -1.50 5.80 -17 8 0 -4.80 11.30 17 8 0 -5.60 5.30 -18 -8 0 17.30 6.80 18 -8 0 10.60 5.30 18 -8 0 19.80 6.10 -18 8 0 -0.40 11.00 18 8 0 10.40 6.90 19 -8 0 4.30 4.80 19 -8 0 4.60 5.70 -19 -8 0 5.90 7.10 -19 8 0 -0.20 12.50 19 8 0 -0.80 7.50 -20 -8 0 5.20 6.50 20 -8 0 -3.70 6.00 -20 8 0 1.00 15.40 20 8 0 6.70 8.00 0 -9 0 2.60 2.40 0 -9 0 0.10 1.60 0 9 0 4.20 2.90 0 9 0 1.10 3.40 -1 -9 0 414.96 11.10 1 -9 0 417.46 11.10 1 -9 0 423.46 9.90 -1 -9 0 405.16 10.00 1 9 0 409.36 11.40 -1 9 0 410.96 11.40 2 -9 0 16.30 2.10 2 -9 0 21.90 3.20 -2 -9 0 14.20 2.30 -2 -9 0 18.30 2.90 -2 -9 0 20.80 2.50 -2 9 0 24.80 3.80 2 9 0 17.50 3.60 3 -9 0 34.50 3.50 -3 -9 0 39.50 3.90 -3 -9 0 40.60 3.60 -3 -9 0 40.70 2.80 3 -9 0 37.80 2.90 3 9 0 39.60 4.30 -3 9 0 36.30 4.10 4 -9 0 125.59 6.00 4 -9 0 119.09 4.50 -4 -9 0 114.49 5.40 -4 -9 0 117.49 4.60 -4 9 0 131.29 5.80 4 9 0 131.89 6.50 4 9 0 124.79 5.10 -5 -9 0 45.30 4.20 5 -9 0 46.30 3.70 5 -9 0 40.80 4.60 5 9 0 41.20 4.30 5 9 0 45.80 4.60 6 -9 0 21.80 3.60 6 -9 0 26.90 2.90 -6 -9 0 22.50 3.40 6 9 0 33.60 4.20 6 9 0 23.50 3.50 -6 9 0 25.60 3.80 -7 -9 0 50.59 4.70 7 -9 0 42.00 4.20 7 -9 0 48.60 4.60 7 9 0 47.70 5.10 -7 9 0 40.80 4.20 7 9 0 48.90 4.60 8 -9 0 37.40 3.90 8 -9 0 35.60 4.30 -8 -9 0 33.10 4.10 8 9 0 41.10 5.20 8 9 0 32.00 4.10 -8 9 0 35.00 4.20 9 -9 0 61.49 6.20 -9 -9 0 57.59 5.70 9 -9 0 57.49 5.50 9 9 0 78.89 6.90 -9 9 0 54.09 5.00 9 9 0 53.09 6.00 10 -9 0 11.60 3.70 10 -9 0 14.60 3.70 -10 -9 0 1.40 4.90 -10 -9 0 7.90 4.20 10 9 0 11.90 4.10 10 9 0 11.80 4.30 -10 9 0 -7.20 9.50 -11 -9 0 109.99 8.00 11 -9 0 102.09 7.10 11 -9 0 89.49 7.00 11 9 0 96.19 7.00 11 9 0 104.49 7.20 12 -9 0 -0.70 3.60 -12 -9 0 0.50 4.20 12 -9 0 -4.30 3.70 12 9 0 0.60 4.80 12 9 0 -2.00 4.00 -12 9 0 -10.40 8.60 -13 -9 0 19.20 5.50 13 -9 0 12.00 4.80 13 -9 0 21.30 4.30 -13 9 0 -4.80 9.30 13 9 0 15.00 4.70 14 -9 0 -0.40 4.30 14 -9 0 3.70 4.40 -14 -9 0 5.00 4.70 14 9 0 8.60 4.90 -14 9 0 -14.10 9.70 15 -9 0 2.90 5.30 -15 -9 0 6.60 5.20 15 -9 0 5.90 4.80 -15 9 0 6.40 10.70 15 9 0 5.90 5.20 16 -9 0 0.70 4.60 -16 -9 0 -4.50 5.70 16 -9 0 3.20 5.10 16 9 0 4.20 6.20 -16 9 0 -20.40 11.80 -17 -9 0 10.50 6.40 17 -9 0 2.20 6.00 17 -9 0 -0.60 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4.70 -13 10 0 -14.20 10.60 14 -10 0 13.60 4.90 14 -10 0 16.10 5.20 -14 -10 0 12.10 5.10 14 10 0 13.90 5.80 -14 10 0 12.00 10.80 15 -10 0 0.70 4.70 -15 -10 0 8.10 5.40 15 -10 0 2.00 4.60 15 10 0 -0.50 5.20 -15 10 0 0.00 10.50 16 -10 0 -0.30 5.40 16 -10 0 12.70 5.40 -16 -10 0 13.80 6.50 -16 10 0 7.80 12.60 16 10 0 0.90 6.40 17 -10 0 -1.20 4.50 -17 -10 0 7.60 6.40 17 -10 0 0.50 5.70 -17 10 0 -5.20 13.10 17 10 0 -9.70 6.50 -18 -10 0 -4.80 5.90 18 -10 0 -5.10 4.90 18 -10 0 -9.20 5.80 -18 10 0 17.20 13.30 18 10 0 -6.60 7.00 -19 -10 0 -3.40 6.20 19 10 0 -7.40 8.10 -19 10 0 10.20 13.60 -20 -10 0 18.50 7.70 0 -11 0 -2.30 2.90 0 -11 0 -0.60 2.00 0 11 0 2.20 4.10 0 11 0 8.40 3.70 1 -11 0 116.49 6.30 -1 -11 0 131.89 5.10 -1 -11 0 129.99 6.40 1 -11 0 142.19 5.20 1 11 0 122.59 6.90 -1 11 0 128.89 6.80 2 -11 0 33.90 3.30 -2 -11 0 36.60 3.70 2 -11 0 38.00 4.20 -2 -11 0 39.20 3.40 -2 -11 0 45.40 4.80 2 11 0 38.90 4.80 -2 11 0 44.90 5.20 -3 -11 0 403.76 11.60 -3 -11 0 390.76 9.70 3 -11 0 403.36 10.00 -3 -11 0 385.06 10.30 3 -11 0 374.56 11.30 -3 11 0 388.86 11.60 3 11 0 378.26 12.00 -4 -11 0 3.20 3.00 4 -11 0 4.90 3.70 4 -11 0 2.60 2.30 -4 -11 0 3.60 2.70 -4 -11 0 3.00 2.10 4 11 0 -0.10 4.00 -4 11 0 -11.20 6.90 -4 11 0 1.80 3.80 5 -11 0 139.79 5.40 5 -11 0 136.39 7.30 -5 -11 0 139.99 7.20 -5 11 0 137.79 6.90 5 11 0 141.69 7.60 5 11 0 130.79 6.30 6 -11 0 3.00 3.40 6 -11 0 -0.80 2.60 -6 -11 0 -2.70 3.10 6 11 0 6.60 3.50 -6 11 0 -7.50 8.60 6 11 0 -2.70 4.00 7 -11 0 159.28 6.60 -7 -11 0 172.78 8.30 7 -11 0 168.18 8.10 -7 11 0 156.78 7.90 7 11 0 167.88 8.70 7 11 0 168.28 7.80 8 -11 0 20.10 3.70 8 -11 0 13.90 4.50 -8 -11 0 13.10 4.10 -8 11 0 -3.10 9.80 -8 11 0 8.10 4.20 8 11 0 15.30 4.90 8 11 0 11.40 4.10 -9 -11 0 73.19 7.60 9 -11 0 93.89 6.10 9 -11 0 77.69 7.20 -9 11 0 75.49 6.30 9 11 0 79.69 7.40 9 11 0 68.49 6.20 10 -11 0 6.30 4.10 10 -11 0 1.60 3.90 -10 -11 0 3.30 4.30 10 11 0 10.60 4.30 -10 11 0 -18.40 10.10 10 11 0 17.10 5.50 -11 -11 0 59.19 6.90 11 -11 0 61.69 6.70 11 -11 0 57.99 6.50 11 11 0 68.19 7.80 11 11 0 56.39 6.60 12 -11 0 2.40 4.00 -12 -11 0 9.60 5.30 12 -11 0 0.10 4.20 -12 11 0 -1.20 9.50 12 11 0 4.90 4.80 12 11 0 4.40 4.50 13 -11 0 72.99 7.80 13 -11 0 61.99 6.30 -13 -11 0 51.19 6.70 13 11 0 44.70 6.10 14 -11 0 -3.50 4.80 -14 -11 0 3.70 5.70 14 -11 0 5.70 5.10 14 11 0 -2.60 4.90 -14 11 0 -7.60 11.50 15 -11 0 16.40 5.00 15 -11 0 28.40 5.60 -15 -11 0 29.00 7.00 15 11 0 30.50 6.40 -15 11 0 1.40 11.30 -16 -11 0 -5.20 5.50 16 -11 0 1.30 4.80 16 -11 0 1.40 4.60 -16 11 0 -5.30 11.20 16 11 0 -3.90 6.40 17 -11 0 -0.20 5.40 17 -11 0 18.30 10.00 -17 -11 0 16.10 7.00 -17 11 0 -1.30 13.70 17 11 0 10.10 6.60 -18 -11 0 5.50 6.90 18 -11 0 3.30 5.00 18 11 0 -13.10 6.50 -18 11 0 -5.40 12.70 -19 -11 0 4.30 7.50 19 11 0 -10.20 7.60 -19 11 0 1.00 17.20 0 -12 0 6.30 2.50 0 -12 0 1.90 3.30 0 12 0 5.90 4.20 0 12 0 -4.80 4.70 1 -12 0 4.00 2.30 1 -12 0 7.20 3.60 -1 -12 0 7.10 2.50 -1 -12 0 6.20 3.60 -1 12 0 8.10 4.10 -1 12 0 -3.70 5.40 1 12 0 1.30 4.80 1 12 0 3.80 4.10 2 -12 0 15.30 2.70 -2 -12 0 17.10 3.80 -2 -12 0 22.50 3.30 -2 -12 0 19.70 3.10 2 -12 0 17.80 3.90 -2 12 0 17.50 4.40 2 12 0 21.60 4.60 -3 -12 0 -0.10 2.10 -3 -12 0 6.20 2.90 3 -12 0 2.50 2.40 -3 -12 0 5.10 3.50 3 -12 0 2.00 3.60 -3 12 0 -11.10 6.80 -3 12 0 -1.20 4.30 3 12 0 4.20 4.40 4 -12 0 21.00 3.00 4 -12 0 8.90 3.90 -4 -12 0 20.40 4.00 -4 -12 0 17.10 3.10 -4 12 0 26.90 5.00 4 12 0 20.00 4.90 5 -12 0 8.40 2.80 -5 -12 0 3.80 3.30 5 -12 0 8.90 3.90 -5 12 0 2.70 4.10 5 12 0 5.30 3.40 -5 12 0 6.00 8.90 5 12 0 11.90 4.80 6 -12 0 19.40 4.70 -6 -12 0 18.40 4.50 6 -12 0 10.70 3.20 -6 12 0 -7.20 9.30 6 12 0 11.80 5.00 6 12 0 15.20 3.60 -6 12 0 14.10 4.70 7 -12 0 10.20 4.40 -7 -12 0 11.70 4.20 7 -12 0 12.50 3.30 -7 12 0 0.90 8.40 7 12 0 5.80 4.00 7 12 0 4.20 5.10 8 -12 0 17.20 4.90 -8 -12 0 19.90 4.50 8 -12 0 21.90 3.80 -8 12 0 20.60 4.90 8 12 0 12.20 3.90 8 12 0 21.10 6.00 9 -12 0 28.40 5.20 -9 -12 0 22.90 5.30 9 -12 0 27.70 4.20 9 12 0 31.60 5.20 -9 12 0 -2.10 9.50 -9 12 0 14.60 4.70 9 12 0 22.60 6.20 10 -12 0 0.40 4.10 -10 -12 0 -0.50 4.40 10 -12 0 -4.10 3.70 -10 12 0 -15.90 8.90 10 12 0 -0.80 4.40 10 12 0 4.20 5.50 -11 -12 0 5.70 4.80 11 -12 0 5.40 4.20 11 -12 0 5.30 4.20 -11 12 0 3.60 9.70 11 12 0 13.10 5.50 11 12 0 11.60 4.60 12 -12 0 4.20 4.40 -12 -12 0 7.60 5.00 12 -12 0 -2.40 4.20 -12 12 0 5.70 11.40 12 12 0 3.10 4.60 12 12 0 4.90 4.60 13 -12 0 -0.80 4.50 -13 -12 0 4.60 5.80 13 -12 0 5.30 5.30 -13 12 0 -0.60 11.40 13 12 0 4.80 5.00 14 -12 0 3.20 5.00 14 -12 0 -2.00 5.30 -14 -12 0 -0.60 6.10 14 12 0 -3.40 5.30 -14 12 0 4.40 11.10 -15 -12 0 0.50 5.70 15 -12 0 -6.50 5.40 -15 12 0 1.30 12.90 15 12 0 -5.40 6.10 16 -12 0 5.10 6.20 -16 -12 0 6.30 6.10 -16 12 0 4.10 12.20 16 12 0 18.50 6.50 17 -12 0 -7.50 5.30 -17 -12 0 3.40 6.00 17 12 0 -14.00 5.80 -17 12 0 4.40 13.80 -18 -12 0 8.80 7.40 18 12 0 -9.30 8.00 -18 12 0 -10.70 14.60 -19 -12 0 0.30 7.60 0 -13 0 3.40 2.60 0 -13 0 -3.20 3.60 0 13 0 -0.70 4.50 0 13 0 0.30 5.80 -1 -13 0 86.69 7.20 -1 -13 0 84.29 4.90 1 -13 0 82.39 5.00 1 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13 -13 -2 -0.20 5.10 13 -13 -2 3.10 4.90 -13 -13 2 9.40 6.10 13 13 -2 1.20 5.70 -13 13 2 -14.80 11.40 13 13 -2 14.70 6.80 12 -13 -2 2.50 4.80 -12 -13 2 2.20 5.10 12 -13 -2 7.40 4.40 12 13 -2 10.90 6.00 12 13 -2 0.50 4.60 -12 13 2 -2.10 11.00 11 -13 -2 -2.80 4.50 11 -13 -2 7.40 4.10 -11 -13 2 5.70 4.80 -11 13 2 -1.20 10.70 11 13 -2 8.10 4.90 11 13 -2 8.60 5.80 -10 -13 2 -3.70 4.50 10 -13 -2 -4.80 4.10 10 -13 -2 -2.30 4.40 -10 13 2 14.90 11.10 10 13 -2 6.50 5.10 10 13 -2 -4.10 4.30 -9 -13 2 4.80 4.60 9 -13 -2 5.10 4.30 9 -13 -2 12.80 4.90 9 13 -2 2.90 6.00 9 13 -2 12.10 4.70 -9 13 2 5.70 4.70 -9 13 2 1.00 10.60 -8 -13 2 19.00 5.60 8 -13 -2 16.50 5.00 8 -13 -2 15.80 4.10 -8 13 2 0.30 9.20 8 13 -2 22.00 5.80 8 13 -2 13.40 4.30 -7 -13 2 108.99 7.50 7 -13 -2 109.29 7.90 7 -13 -2 105.39 6.60 -7 13 2 110.49 7.50 7 13 -2 104.89 7.10 7 13 -2 116.79 9.50 6 -13 -2 6.10 3.10 -6 -13 2 -6.50 3.90 6 -13 -2 13.80 4.90 6 13 -2 8.50 5.40 6 13 -2 6.00 3.70 -6 13 2 2.90 9.40 -6 13 2 6.20 4.60 5 -13 -2 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2 -1.40 5.50 13 -14 -2 -5.00 4.80 13 14 -2 6.40 6.20 -13 14 2 -25.40 11.30 13 14 -2 0.60 5.90 12 -14 -2 4.50 4.60 12 -14 -2 1.10 4.80 -12 -14 2 3.60 6.00 12 14 -2 -0.70 5.90 12 14 -2 0.20 4.80 -12 14 2 -3.80 11.90 11 -14 -2 -1.80 4.80 -11 -14 2 -2.10 5.10 11 -14 -2 -1.40 4.40 -11 14 2 3.40 9.80 11 14 -2 -2.80 5.80 11 14 -2 -4.00 4.10 10 -14 -2 53.89 6.00 -10 -14 2 50.29 6.40 10 -14 -2 63.89 6.90 10 14 -2 42.40 5.70 10 14 -2 52.29 6.80 9 -14 -2 17.00 4.40 -9 -14 2 10.90 5.60 9 -14 -2 2.20 4.70 -9 14 2 4.70 4.90 9 14 -2 3.20 5.30 9 14 -2 2.00 3.90 -9 14 2 5.60 10.70 8 -14 -2 124.39 7.40 -8 -14 2 108.89 8.30 8 -14 -2 109.09 8.30 8 14 -2 110.69 9.00 8 14 -2 104.49 7.50 7 -14 -2 12.20 4.00 7 -14 -2 10.40 5.00 -7 -14 2 2.90 4.70 7 14 -2 2.70 3.90 -7 14 2 -9.50 8.50 7 14 -2 -3.10 5.40 -7 14 2 3.90 4.50 6 -14 -2 94.89 6.50 -6 -14 2 96.09 7.60 6 -14 -2 76.89 7.90 6 14 -2 96.19 8.90 -6 14 2 90.99 7.50 -5 -14 2 17.70 4.80 5 -14 -2 26.80 4.20 5 -14 -2 18.10 4.70 5 14 -2 25.50 6.10 -5 14 2 26.10 5.80 -5 14 2 6.60 8.80 4 -14 -2 139.29 8.70 -4 -14 2 139.89 8.10 4 -14 -2 140.49 7.00 4 14 -2 165.48 6.90 -4 14 2 131.59 9.10 4 14 -2 164.38 9.60 3 -14 -2 -1.90 4.40 3 -14 -2 0.40 3.10 -3 -14 2 1.50 4.60 -3 14 2 0.40 4.50 -3 14 2 -6.40 7.80 3 14 -2 8.20 3.20 3 14 -2 -3.90 5.10 -2 -14 2 130.69 6.00 2 -14 -2 126.49 7.70 -2 -14 2 121.69 7.60 2 -14 -2 128.09 6.40 2 14 -2 112.69 8.30 -2 14 2 135.49 9.00 -1 -14 2 31.30 4.80 1 -14 -2 36.30 5.00 -1 -14 2 31.30 3.40 1 -14 -2 43.00 4.30 -1 14 2 26.20 5.40 1 14 -2 36.20 6.00 0 -14 2 59.19 4.40 0 -14 -2 49.50 5.30 0 -14 -2 55.69 5.40 0 -14 2 59.09 6.00 0 14 2 43.60 5.80 0 14 -2 48.30 6.30 0 14 -2 39.40 9.10 -1 -14 -2 7.90 4.40 -1 -14 -2 4.60 3.40 1 -14 2 0.10 4.10 1 -14 2 4.70 2.60 -1 14 -2 -0.70 4.70 1 14 2 6.60 4.80 2 -14 2 76.59 4.60 2 -14 2 61.59 6.60 -2 -14 -2 79.59 6.10 -2 -14 -2 59.99 6.20 2 14 2 77.39 7.50 -2 14 -2 70.59 8.20 3 -14 2 12.60 4.50 3 -14 2 14.70 3.90 -3 -14 -2 17.90 4.00 -3 -14 -2 9.50 4.10 -3 14 -2 5.90 5.40 3 14 2 17.70 5.30 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4.20 14 -4 -3 43.30 6.20 -14 -4 3 44.70 5.20 14 4 -3 36.00 5.60 13 -4 -3 13.10 5.10 13 -4 -3 13.70 3.80 -13 -4 3 7.90 3.50 -13 -4 3 25.10 8.10 13 4 -3 9.50 4.40 -13 4 3 1.00 8.30 12 4 -3 58.49 5.80 11 -4 -3 25.30 4.20 -11 -4 3 24.30 3.80 11 4 -3 22.20 4.10 11 4 -3 27.30 3.20 -10 -4 3 17.60 3.20 10 -4 -3 20.50 3.80 10 4 -3 18.10 2.70 10 4 -3 17.20 3.80 -10 4 3 21.40 2.30 9 -4 -3 -0.30 2.00 9 -4 -3 4.10 2.80 -9 -4 3 -0.50 4.20 -9 -4 3 -0.30 2.30 9 4 -3 3.20 2.30 -9 4 3 0.10 1.80 9 4 -3 3.90 2.90 -9 4 3 -2.60 5.80 8 -4 -3 88.29 4.00 -8 -4 3 86.59 4.20 8 -4 -3 88.89 4.90 8 4 -3 93.39 4.30 8 4 -3 94.49 5.00 -8 4 3 87.39 3.60 -7 -4 3 175.98 5.80 7 -4 -3 184.38 5.50 7 -4 -3 181.38 6.20 7 4 -3 183.28 6.20 -7 4 3 181.58 5.30 7 4 -3 184.98 5.80 6 -4 -3 44.70 3.30 6 -4 -3 41.80 2.70 -6 -4 3 38.80 2.80 6 4 -3 43.70 3.30 -6 4 3 40.00 2.60 6 4 -3 46.20 3.60 -5 -4 3 587.44 15.90 5 -4 -3 682.03 15.00 5 -4 -3 672.33 14.20 -5 -4 3 685.53 14.70 -5 4 3 669.83 14.40 5 4 -3 670.83 14.80 5 4 -3 658.83 14.70 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-1.60 9.40 -14 -6 3 -4.00 6.40 14 -6 -3 14.70 4.90 -14 -6 3 5.00 4.40 14 -6 -3 9.30 3.90 14 6 -3 2.10 5.30 -14 6 3 4.40 9.10 13 -6 -3 3.80 4.40 -13 -6 3 3.40 4.20 13 -6 -3 2.50 5.20 -13 -6 3 -8.50 6.70 13 6 -3 3.80 4.40 -13 6 3 1.80 9.30 12 -6 -3 72.29 6.50 -12 -6 3 68.99 6.40 12 6 -3 52.99 5.60 12 6 -3 56.89 5.60 -11 -6 3 25.50 4.20 11 -6 -3 28.00 4.30 11 6 -3 23.20 4.30 11 6 -3 27.30 3.80 -10 -6 3 8.50 3.50 -10 -6 3 -0.70 5.20 10 -6 -3 12.50 3.70 10 6 -3 9.90 3.70 -10 6 3 14.60 2.70 10 6 -3 11.90 3.20 -10 6 3 7.10 7.70 9 -6 -3 127.19 6.50 -9 -6 3 128.99 5.70 9 6 -3 132.49 6.30 -9 6 3 129.09 5.00 9 6 -3 136.99 6.00 8 -6 -3 76.79 4.50 -8 -6 3 89.09 5.00 8 -6 -3 88.19 5.00 8 6 -3 95.29 4.80 -8 6 3 101.19 4.40 8 6 -3 90.79 5.10 7 -6 -3 29.40 3.20 -7 -6 3 35.40 3.90 7 -6 -3 30.50 3.50 7 6 -3 33.20 3.50 7 6 -3 31.30 3.30 -7 6 3 29.20 3.10 6 -6 -3 115.79 4.80 6 -6 -3 106.39 4.30 -6 -6 3 108.99 4.70 6 6 -3 114.59 5.00 6 6 -3 106.69 5.00 -6 6 3 118.49 4.50 5 -6 -3 14.10 2.10 -5 -6 3 17.60 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383.16 11.40 -4 -10 -3 31.90 3.90 -4 -10 -3 32.50 3.60 4 -10 3 33.10 2.70 4 -10 3 30.60 3.90 -4 10 -3 33.70 4.20 -4 10 -3 10.80 6.80 4 10 3 22.70 4.20 5 -10 3 40.40 4.30 -5 -10 -3 50.99 4.80 -5 -10 -3 49.50 4.70 5 -10 3 51.79 3.20 5 10 3 44.00 4.80 6 -10 3 15.10 2.40 -6 -10 -3 15.90 3.60 6 -10 3 16.30 3.80 -6 -10 -3 19.30 3.60 -6 10 -3 18.10 3.90 -6 10 -3 -4.80 7.40 6 10 3 18.60 4.30 6 10 3 15.30 3.70 7 -10 3 55.69 5.60 7 -10 3 48.20 4.20 -7 -10 -3 52.69 5.70 7 10 3 54.59 5.70 -7 10 -3 52.09 5.20 7 10 3 53.89 6.30 8 -10 3 19.60 4.50 -8 -10 -3 10.50 3.60 8 -10 3 11.60 3.00 8 10 3 21.00 5.10 -8 10 -3 15.00 3.70 -8 10 -3 -5.10 8.00 8 10 3 15.10 3.90 -9 -10 -3 53.19 5.50 9 -10 3 66.79 6.10 9 -10 3 68.09 5.50 9 10 3 55.89 6.10 9 10 3 55.79 5.80 -10 -10 -3 13.70 4.50 10 -10 3 17.90 3.80 10 -10 3 10.30 4.60 10 10 3 16.60 4.50 10 10 3 19.20 5.10 -10 10 -3 -3.30 9.00 11 -10 3 72.89 6.30 11 -10 3 67.19 7.40 -11 -10 -3 65.79 6.90 11 10 3 59.49 6.20 11 10 3 57.29 5.90 -12 -10 -3 53.19 6.10 12 -10 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5.60 6.00 -8 13 3 4.20 9.40 -7 -13 3 33.60 5.70 7 -13 -3 33.40 5.30 7 -13 -3 22.90 4.10 7 13 -3 40.30 4.80 -7 13 3 35.40 5.30 7 13 -3 37.40 6.20 -6 -13 3 22.20 4.80 6 -13 -3 32.30 5.30 6 -13 -3 25.60 3.90 -6 13 3 31.50 5.30 6 13 -3 27.20 5.90 -5 -13 3 61.29 6.30 5 -13 -3 52.49 5.00 5 -13 -3 63.39 6.30 -5 13 3 47.10 5.70 5 13 -3 53.79 5.20 5 13 -3 67.39 7.60 4 -13 -3 3.20 4.30 4 -13 -3 -1.50 3.00 -4 -13 3 -0.70 3.40 -4 -13 3 -0.80 4.10 -4 13 3 -7.10 8.40 -4 13 3 4.80 4.60 4 13 -3 4.40 5.10 4 13 -3 4.00 2.90 3 -13 -3 205.88 9.20 -3 -13 3 197.18 8.20 -3 -13 3 189.98 9.40 3 -13 -3 193.18 7.70 3 13 -3 201.98 7.10 -3 13 3 213.28 9.10 3 13 -3 193.18 9.70 2 -13 -3 68.99 5.60 -2 -13 3 69.09 6.40 2 -13 -3 60.79 6.90 -2 -13 3 82.79 6.20 2 13 -3 62.19 7.00 2 13 -3 65.59 4.50 -2 13 3 68.29 6.80 1 -13 -3 220.38 9.50 -1 -13 3 224.18 9.20 -1 -13 3 223.18 6.80 1 -13 -3 223.48 7.70 1 13 -3 217.88 9.80 -1 13 3 215.18 9.30 0 -13 -3 7.70 4.10 0 -13 -3 5.60 3.40 0 -13 3 17.50 4.20 0 -13 3 13.20 2.50 0 13 3 14.10 4.70 0 13 -3 15.90 5.30 1 -13 3 22.40 2.60 -1 -13 -3 23.40 4.00 -1 -13 -3 12.30 4.10 1 -13 3 22.80 4.40 -1 13 -3 4.40 9.10 1 13 3 21.50 4.80 -1 13 -3 17.30 5.20 2 -13 3 26.80 4.60 -2 -13 -3 32.20 4.20 -2 -13 -3 24.90 4.30 2 -13 3 29.40 2.70 2 13 3 24.40 5.20 -2 13 -3 18.80 5.40 -2 13 -3 8.90 8.80 -3 -13 -3 9.30 4.10 -3 -13 -3 15.70 4.10 3 -13 3 31.10 4.80 -3 13 -3 10.30 5.00 3 13 3 18.60 5.20 -3 13 -3 3.20 8.90 4 -13 3 19.90 4.60 -4 -13 -3 17.50 4.40 -4 -13 -3 19.20 4.60 -4 13 -3 12.60 8.30 -4 13 -3 23.30 5.20 4 13 3 27.10 6.00 -5 -13 -3 64.39 6.90 5 -13 3 64.79 6.60 -5 -13 -3 61.59 6.60 5 13 3 67.59 7.50 -5 13 -3 58.19 6.20 6 -13 3 43.30 5.90 -6 -13 -3 44.60 5.20 -6 -13 -3 51.39 5.20 6 13 3 39.00 6.00 6 13 3 38.70 4.70 -7 -13 -3 63.49 5.80 7 -13 3 44.50 5.70 7 13 3 60.29 6.30 -7 13 -3 46.70 6.10 7 13 3 60.79 6.80 8 -13 3 0.50 4.50 -8 -13 -3 1.00 4.10 8 13 3 3.60 4.60 8 13 3 1.70 6.10 -8 13 -3 2.30 10.80 9 -13 3 16.20 5.40 -9 -13 -3 19.30 4.80 9 13 3 21.20 6.40 9 13 3 16.70 5.30 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62.49 5.60 3 -15 -3 70.89 8.00 -3 -15 3 74.69 7.70 3 15 -3 81.19 5.60 3 15 -3 58.89 7.40 -3 15 3 63.29 6.80 2 -15 -3 1.30 3.50 -2 -15 3 4.30 4.70 2 -15 -3 0.30 4.10 -2 15 3 -1.70 5.00 2 15 -3 0.90 5.20 1 -15 -3 23.40 4.80 1 -15 -3 29.10 4.40 -1 -15 3 30.30 5.50 -1 15 3 33.80 5.90 1 15 -3 37.00 6.50 1 15 -3 5.40 8.80 0 -15 -3 40.00 5.40 0 -15 3 41.30 5.50 0 -15 -3 63.79 6.30 0 15 -3 33.00 6.40 0 15 -3 36.70 10.30 0 15 3 44.10 6.10 -1 -15 -3 45.60 5.50 1 -15 3 39.30 5.60 -1 -15 -3 56.59 6.20 -1 15 -3 50.09 6.70 1 15 3 53.19 6.80 2 -15 3 29.00 5.80 -2 -15 -3 23.20 5.20 -2 -15 -3 26.30 4.60 -2 15 -3 62.89 11.90 -2 15 -3 21.10 5.90 2 15 3 31.50 6.30 3 -15 3 34.10 5.70 -3 -15 -3 43.80 5.20 -3 -15 -3 33.80 5.20 3 15 3 34.10 6.30 -3 15 -3 31.00 6.10 -4 -15 -3 9.30 4.60 -4 -15 -3 10.90 5.00 4 -15 3 5.40 4.90 4 15 3 26.30 6.00 -4 15 -3 -1.70 9.90 -4 15 -3 9.30 5.30 -5 -15 -3 34.90 5.30 -5 -15 -3 27.40 5.20 5 -15 3 37.60 6.40 5 15 3 39.80 7.20 -5 15 -3 3.10 10.30 -5 15 -3 32.10 6.00 -6 -15 -3 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8.60 2.80 7 5 4 11.60 2.70 -7 5 -4 2.80 5.70 -7 5 -4 14.30 1.70 7 5 4 16.50 3.40 8 -5 4 197.98 7.10 -8 -5 -4 190.38 7.10 8 -5 4 205.48 6.50 8 5 4 194.48 7.30 -8 5 -4 191.48 4.90 8 5 4 192.58 6.50 9 -5 4 11.00 3.70 -9 -5 -4 7.20 3.30 9 -5 4 9.40 3.00 -9 -5 -4 10.80 5.60 9 5 4 11.20 3.60 -9 5 -4 1.40 6.90 9 5 4 6.20 3.00 -10 -5 -4 80.69 5.90 10 -5 4 85.99 5.80 10 -5 4 68.19 5.40 10 5 4 79.99 6.10 10 5 4 77.29 5.50 11 -5 4 45.30 4.70 11 -5 4 54.59 6.10 -11 -5 -4 49.99 5.30 11 5 4 54.19 6.00 -12 -5 -4 10.90 4.30 12 -5 4 12.10 3.90 -12 -5 -4 10.10 8.40 12 -5 4 14.00 4.40 12 5 4 3.30 4.20 -12 5 -4 -3.30 8.40 -13 -5 -4 2.80 4.30 13 -5 4 13.10 4.50 13 -5 4 10.90 4.70 -13 -5 -4 20.20 9.60 -13 5 -4 5.80 9.10 13 5 4 8.40 4.60 -14 -5 -4 3.50 4.40 14 -5 4 2.10 3.80 14 -5 4 14.30 4.90 14 5 4 -1.70 5.20 -14 5 -4 5.70 9.50 15 -5 4 5.90 5.10 15 -5 4 3.60 4.00 -15 -5 -4 0.20 4.70 15 5 4 9.00 5.80 -15 5 -4 -8.70 10.90 16 -5 4 10.70 5.60 16 -5 4 2.70 4.30 -16 -5 -4 11.80 5.50 16 5 4 13.70 5.70 -16 5 -4 8.70 11.00 17 -5 4 8.30 5.80 -17 -5 -4 1.60 6.00 17 -5 4 5.20 4.50 17 5 4 -0.40 5.80 -17 5 -4 7.20 11.40 -18 -5 -4 15.30 6.80 18 -5 4 9.00 4.80 18 -5 4 19.20 5.80 -18 5 -4 -12.60 12.70 18 5 4 7.30 6.10 -19 -5 -4 4.30 6.00 19 -5 4 0.10 6.40 19 -5 4 1.70 5.50 -19 5 -4 16.40 13.70 19 5 4 2.90 7.40 20 -5 4 3.40 5.50 20 -5 4 1.50 5.90 -20 -5 -4 13.40 7.20 -20 5 -4 -3.40 17.50 20 5 4 0.20 7.90 20 -6 -4 15.40 6.90 20 6 -4 16.90 8.60 -20 6 4 0.80 13.10 -19 -6 4 6.60 5.80 19 -6 -4 11.00 6.30 -19 6 4 16.00 11.90 19 6 -4 -12.00 6.90 -18 -6 4 19.70 5.90 18 -6 -4 26.70 6.30 -18 -6 4 7.40 11.40 -18 6 4 8.40 10.60 18 6 -4 9.70 6.40 17 -6 -4 1.00 5.40 -17 -6 4 -15.50 9.40 -17 -6 4 -2.70 5.00 -17 6 4 -14.90 9.10 17 6 -4 2.50 5.60 -16 -6 4 25.50 5.10 16 -6 -4 23.90 5.80 -16 -6 4 -5.90 7.80 16 6 -4 24.90 6.60 -16 6 4 -8.80 8.90 -15 -6 4 4.20 3.90 -15 -6 4 -4.00 8.10 15 -6 -4 1.80 4.80 15 6 -4 5.60 5.00 -15 6 4 14.70 10.00 14 -6 -4 49.20 6.30 -14 -6 4 37.70 4.70 14 6 -4 38.70 5.80 13 -6 -4 20.10 5.50 13 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12.30 2.90 4 10 -4 4.00 3.70 -4 10 4 14.90 3.50 -4 10 4 1.40 6.70 4 10 -4 8.20 2.40 3 -10 -4 60.29 5.00 -3 -10 4 73.99 5.50 3 -10 -4 65.89 4.90 -3 -10 4 72.99 5.20 3 10 -4 64.99 3.70 3 10 -4 78.49 6.00 -3 10 4 70.99 5.20 -2 -10 4 67.09 5.20 -2 -10 4 71.99 5.20 2 -10 -4 65.69 4.30 2 -10 -4 73.79 5.20 -2 10 4 59.09 5.10 2 10 -4 64.39 5.70 2 10 -4 63.89 3.50 1 -10 -4 9.20 2.70 -1 -10 4 12.80 3.30 1 -10 -4 7.50 2.60 1 10 -4 7.20 3.60 -1 10 4 9.30 3.50 1 10 -4 10.40 1.70 0 -10 4 27.10 2.30 0 -10 -4 26.40 3.30 0 -10 4 34.30 4.20 0 -10 -4 24.90 3.00 0 10 -4 7.20 7.10 0 10 -4 36.20 4.80 0 10 4 34.50 4.10 1 -10 4 54.69 2.60 -1 -10 -4 54.19 4.70 -1 -10 -4 56.59 4.30 1 -10 4 51.79 5.50 1 10 4 57.29 5.20 -1 10 -4 49.10 5.40 -2 -10 -4 48.10 4.30 -2 -10 -4 42.80 4.30 2 -10 4 45.40 5.00 2 -10 4 48.30 2.40 -2 10 -4 42.70 5.10 2 10 4 50.19 5.20 -3 -10 -4 26.80 3.40 3 -10 4 23.40 2.20 3 -10 4 22.70 4.00 -3 -10 -4 23.20 3.40 3 10 4 18.70 4.30 -3 10 -4 30.40 4.50 -4 -10 -4 107.19 5.80 4 -10 4 116.29 6.20 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5.40 4 11 -4 39.60 5.10 -3 -11 4 127.99 6.80 3 -11 -4 129.59 6.70 -3 -11 4 127.69 7.20 3 -11 -4 115.79 6.00 3 11 -4 123.69 7.30 3 11 -4 118.39 4.90 -3 11 4 120.79 6.70 -2 -11 4 23.40 3.90 2 -11 -4 15.80 3.10 -2 -11 4 21.90 3.90 2 -11 -4 24.90 4.00 2 11 -4 24.90 2.50 2 11 -4 25.50 4.50 -2 11 4 28.90 4.30 1 -11 -4 88.79 5.00 1 -11 -4 84.19 5.80 -1 -11 4 75.09 5.80 1 11 -4 86.59 3.70 -1 11 4 89.59 5.90 1 11 -4 76.29 6.40 0 -11 -4 59.09 4.90 0 -11 -4 57.49 5.30 0 -11 4 53.39 5.40 0 -11 4 56.89 3.00 0 11 4 51.79 5.60 0 11 -4 53.99 6.00 -1 -11 -4 113.09 5.70 1 -11 4 113.79 3.80 1 -11 4 112.79 6.50 -1 -11 -4 115.69 6.10 1 11 4 118.59 6.60 -1 11 -4 105.39 6.80 -2 -11 -4 92.89 5.90 -2 -11 -4 91.09 5.90 2 -11 4 85.19 3.30 2 -11 4 88.99 6.70 2 11 4 81.59 6.20 -2 11 -4 88.09 6.40 3 -11 4 147.49 7.70 -3 -11 -4 121.99 6.30 3 -11 4 137.79 4.20 -3 -11 -4 142.69 6.90 -3 11 -4 134.39 7.20 3 11 4 131.19 7.20 4 -11 4 76.09 6.70 4 -11 4 71.89 3.40 -4 -11 -4 75.79 5.60 -4 -11 -4 84.49 5.60 4 11 4 89.49 6.60 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5.60 6.30 16 -11 4 7.70 5.70 -16 -11 -4 4.10 6.70 16 11 4 9.70 7.00 -16 11 -4 5.90 13.90 -17 -11 -4 -0.10 5.80 17 -11 4 -2.90 5.80 -17 11 -4 -8.90 12.80 17 11 4 -1.80 7.30 -18 -11 -4 15.20 7.10 18 -11 4 -3.90 6.30 18 11 4 6.20 7.50 -18 11 -4 2.10 15.70 19 -11 4 -6.10 7.40 19 -12 -4 0.40 6.90 -19 -12 4 5.30 6.70 18 -12 -4 7.00 6.40 -18 -12 4 12.60 7.20 18 12 -4 -9.60 7.70 -18 12 4 16.50 14.80 -17 -12 4 -3.10 6.60 17 -12 -4 -1.90 6.20 17 12 -4 4.50 6.60 -17 12 4 19.70 14.20 16 -12 -4 7.70 6.00 -16 -12 4 10.60 6.80 -16 12 4 15.40 13.30 16 12 -4 6.10 6.90 15 -12 -4 3.20 5.10 -15 -12 4 -2.00 5.30 -15 12 4 -0.90 10.80 15 12 -4 -6.80 6.20 -14 -12 4 5.90 5.90 14 -12 -4 5.10 4.90 -14 12 4 6.30 12.00 14 12 -4 6.10 5.50 -13 -12 4 5.20 5.60 13 -12 -4 -0.30 5.20 13 12 -4 5.60 5.80 13 12 -4 -2.00 5.40 -13 12 4 1.30 9.90 12 -12 -4 25.50 5.50 -12 -12 4 22.10 5.90 12 12 -4 25.50 6.00 12 12 -4 21.70 5.50 -11 -12 4 8.60 4.70 11 -12 -4 11.60 4.90 11 12 -4 13.50 4.40 -11 12 4 0.80 9.30 11 12 -4 6.60 5.60 10 -12 -4 11.80 4.80 -10 -12 4 5.70 4.50 10 12 -4 10.90 4.10 10 12 -4 6.10 5.00 -10 12 4 18.70 4.80 -10 12 4 -3.50 10.20 -9 -12 4 0.30 4.30 9 -12 -4 1.70 3.90 -9 12 4 -1.80 4.50 -9 12 4 2.70 9.40 9 12 -4 -2.70 3.90 9 12 -4 0.90 5.00 -8 -12 4 2.50 4.70 8 -12 -4 5.70 3.80 8 12 -4 5.00 4.10 8 12 -4 11.30 5.10 -8 12 4 -0.90 9.70 7 -12 -4 3.20 3.50 -7 -12 4 8.80 4.50 -7 -12 4 13.40 4.80 -7 12 4 -0.30 9.80 7 12 -4 12.60 5.00 -7 12 4 7.70 4.60 6 -12 -4 26.20 3.90 6 -12 -4 34.20 5.60 -6 -12 4 30.30 5.00 -6 -12 4 30.20 4.70 6 12 -4 25.40 3.80 -6 12 4 33.20 5.30 6 12 -4 33.70 6.10 5 -12 -4 1.40 3.40 -5 -12 4 -1.20 4.00 -5 -12 4 5.20 3.90 5 -12 -4 6.00 4.10 -5 12 4 1.10 4.40 -5 12 4 -7.00 8.30 5 12 -4 0.10 4.50 5 12 -4 2.40 2.90 -4 -12 4 18.20 4.10 4 -12 -4 18.20 3.80 4 -12 -4 18.90 4.50 -4 -12 4 16.10 4.20 4 12 -4 25.10 3.20 4 12 -4 20.20 5.20 -4 12 4 22.50 4.60 3 -12 -4 153.88 6.90 -3 -12 4 139.69 7.50 -3 -12 4 150.38 8.10 3 -12 -4 144.39 7.60 3 12 -4 140.59 5.60 -3 12 4 140.39 7.60 3 12 -4 139.89 8.10 2 -12 -4 25.20 4.40 2 -12 -4 18.30 3.50 -2 -12 4 23.10 4.20 -2 -12 4 22.80 4.60 2 12 -4 27.30 2.70 2 12 -4 18.00 4.90 -2 12 4 19.10 4.50 1 -12 -4 6.20 3.00 1 -12 -4 10.70 3.90 -1 -12 4 10.80 4.30 -1 12 4 4.10 4.20 -1 12 4 2.50 4.10 1 12 -4 7.10 2.00 1 12 -4 1.60 4.40 1 12 -4 15.90 8.00 0 -12 4 1.10 1.80 0 -12 -4 -1.20 3.00 0 -12 4 2.50 3.70 0 -12 -4 -0.80 3.10 0 12 -4 -2.80 4.20 0 12 4 -0.90 5.20 0 12 -4 3.20 8.20 0 12 4 2.20 4.00 1 -12 4 66.59 6.90 -1 -12 -4 64.39 5.10 -1 -12 -4 69.79 5.50 1 -12 4 70.69 3.30 -1 12 -4 71.19 6.80 1 12 4 69.59 6.40 -2 -12 -4 7.50 3.40 -2 -12 -4 8.00 3.30 2 -12 4 10.90 2.20 2 -12 4 10.30 4.40 2 12 4 14.20 4.50 -2 12 -4 7.20 4.50 -3 -12 -4 59.09 6.00 3 -12 4 53.79 6.00 -3 -12 -4 59.69 5.60 -3 12 -4 66.39 7.30 3 12 4 66.09 6.60 -4 -12 -4 17.30 3.90 4 -12 4 13.50 4.40 -4 -12 -4 15.20 3.70 4 12 4 21.10 5.10 -4 12 -4 14.50 5.10 -4 12 -4 9.30 8.20 5 -12 4 30.70 5.10 -5 -12 -4 24.30 4.10 -5 -12 -4 31.70 4.50 5 12 4 24.50 5.30 -5 12 -4 27.20 5.30 -5 12 -4 1.40 8.30 6 -12 4 36.40 4.90 -6 -12 -4 41.40 4.80 -6 -12 -4 41.70 5.00 6 12 4 47.50 6.40 7 -12 4 16.90 5.00 -7 -12 -4 14.80 4.20 7 12 4 29.90 6.20 7 12 4 21.30 5.00 -7 12 -4 10.90 10.40 -7 12 -4 17.70 4.60 -8 -12 -4 3.10 4.40 8 -12 4 -0.30 4.20 8 12 4 -4.00 4.00 -8 12 -4 2.40 10.60 -8 12 -4 7.20 4.00 8 12 4 8.80 5.70 -9 -12 -4 12.80 4.40 9 -12 4 17.10 5.40 9 12 4 16.80 5.40 -9 12 -4 4.20 10.80 9 12 4 15.60 4.70 -10 -12 -4 1.90 4.40 10 -12 4 -3.50 4.30 10 12 4 2.60 4.90 -10 12 -4 -8.80 9.50 10 12 4 0.10 4.30 -11 -12 -4 18.50 5.00 11 -12 4 4.90 4.80 11 12 4 7.40 5.40 -11 12 -4 8.80 10.30 11 12 4 20.00 5.90 12 -12 4 -1.80 4.50 -12 -12 -4 -4.40 4.50 12 12 4 1.90 5.40 -12 12 -4 0.90 10.20 13 -12 4 13.70 5.10 -13 -12 -4 26.00 6.60 13 12 4 14.30 5.60 -13 12 -4 17.30 11.30 14 -12 4 -4.50 5.20 -14 -12 -4 6.80 6.00 14 12 4 -0.20 5.50 -14 12 -4 6.40 11.90 -15 -12 -4 10.70 6.50 15 -12 4 -3.80 5.60 15 12 4 4.80 5.80 -15 12 -4 -2.10 11.80 16 -12 4 -0.30 6.00 -16 -12 -4 -0.50 6.80 -16 12 -4 5.20 12.60 16 12 4 0.80 6.00 17 -12 4 -2.40 5.50 -17 -12 -4 8.80 6.50 17 12 4 -8.00 6.70 -17 12 -4 0.20 14.60 -18 -12 -4 -9.40 6.40 18 -12 4 -12.10 6.80 18 12 4 -4.80 7.90 -18 12 -4 -7.30 23.10 -18 -13 4 3.90 7.30 18 -13 -4 0.40 5.90 18 13 -4 2.70 7.60 -18 13 4 -7.70 14.50 17 -13 -4 7.70 5.80 -17 -13 4 5.70 7.30 17 13 -4 -0.80 7.40 -17 13 4 -3.60 12.00 -16 -13 4 19.40 7.20 16 -13 -4 12.50 6.40 16 13 -4 1.00 6.10 -16 13 4 6.40 12.30 15 -13 -4 10.20 5.30 -15 -13 4 4.70 5.70 15 13 -4 6.10 5.80 -15 13 4 -1.60 10.80 14 -13 -4 7.00 5.00 -14 -13 4 19.50 6.60 14 13 -4 4.00 6.10 -14 13 4 4.30 12.20 13 -13 -4 31.80 5.90 -13 -13 4 47.20 6.60 13 13 -4 25.20 6.50 13 13 -4 22.30 6.30 -13 13 4 6.70 11.60 -12 -13 4 -1.10 4.90 12 -13 -4 -0.50 4.40 12 13 -4 6.10 4.80 -12 13 4 -7.70 11.00 12 13 -4 11.40 5.30 11 -13 -4 2.60 4.30 -11 -13 4 10.90 5.60 -11 13 4 -2.70 9.20 11 13 -4 1.90 5.80 11 13 -4 1.00 4.10 10 -13 -4 44.20 5.80 -10 -13 4 42.40 5.70 10 13 -4 34.50 6.20 10 13 -4 38.90 4.90 9 -13 -4 24.60 4.90 -9 -13 4 25.80 5.30 9 13 -4 22.00 4.50 9 13 -4 25.30 5.90 -9 13 4 -2.80 10.50 8 -13 -4 16.20 5.80 -8 -13 4 12.30 4.70 8 -13 -4 14.90 4.70 8 13 -4 18.30 4.50 -8 13 4 16.10 5.00 8 13 -4 20.10 6.40 -8 13 4 3.60 10.00 7 -13 -4 58.89 6.10 7 -13 -4 55.89 6.50 -7 -13 4 60.99 6.90 -7 13 4 54.99 6.00 7 13 -4 56.49 6.70 6 -13 -4 42.10 5.60 6 -13 -4 31.80 4.70 -6 -13 4 40.50 5.80 -6 13 4 39.30 5.30 6 13 -4 30.00 6.00 6 13 -4 39.60 4.40 -5 -13 4 3.70 4.60 5 -13 -4 2.90 3.30 5 -13 -4 -2.20 4.40 -5 -13 4 2.20 4.10 -5 13 4 3.90 4.30 -5 13 4 2.30 8.70 5 13 -4 -2.70 5.50 5 13 -4 -2.00 3.20 -4 -13 4 18.70 4.40 4 -13 -4 4.30 3.30 4 -13 -4 10.80 4.40 -4 -13 4 15.80 4.60 4 13 -4 12.30 3.20 -4 13 4 10.70 4.50 4 13 -4 7.20 5.10 -3 -13 4 61.69 6.40 -3 -13 4 60.49 6.60 3 -13 -4 55.49 6.10 3 -13 -4 59.09 5.20 3 13 -4 52.59 6.30 3 13 -4 61.59 4.60 -3 13 4 54.99 6.60 -2 -13 4 1.00 3.90 2 -13 -4 -0.50 3.50 -2 -13 4 7.80 4.50 2 -13 -4 -1.40 3.60 -2 13 4 -1.40 4.20 2 13 -4 4.20 4.50 -2 13 4 1.00 6.30 2 13 -4 3.40 2.40 1 -13 -4 78.09 5.30 -1 -13 4 65.19 6.60 1 -13 -4 61.19 6.70 -1 13 4 69.89 6.60 1 13 -4 73.29 7.20 1 13 -4 75.69 4.10 0 -13 -4 30.20 4.00 0 -13 -4 36.70 5.10 0 -13 4 24.50 4.80 0 13 -4 36.30 5.60 0 13 4 36.70 5.20 -1 -13 -4 54.29 5.40 -1 -13 -4 54.99 5.00 1 -13 4 44.10 5.50 -1 13 -4 42.20 10.50 -1 13 -4 46.20 6.60 1 13 4 52.69 6.00 -2 -13 -4 9.00 3.60 -2 -13 -4 10.60 3.90 2 -13 4 8.70 4.20 -2 13 -4 8.60 5.50 2 13 4 16.20 5.10 3 -13 4 49.99 5.60 -3 -13 -4 71.59 6.70 -3 -13 -4 71.29 5.80 3 13 4 85.19 7.60 -3 13 -4 70.59 7.20 4 -13 4 14.50 4.50 -4 -13 -4 16.70 4.50 -4 -13 -4 14.30 3.90 -4 13 -4 -3.70 9.40 -4 13 -4 16.40 5.10 4 13 4 19.60 5.30 -5 -13 -4 4.00 3.80 5 -13 4 3.80 4.20 -5 -13 -4 2.10 4.30 5 13 4 -0.10 4.90 -5 13 -4 -20.00 9.20 -5 13 -4 1.80 4.90 -6 -13 -4 16.90 4.50 -6 -13 -4 14.20 4.20 6 -13 4 17.20 4.80 -6 13 -4 -10.60 9.90 6 13 4 24.60 6.40 7 -13 4 0.20 4.40 -7 -13 -4 6.20 4.10 -7 13 -4 -9.00 4.20 -7 13 -4 7.30 9.30 7 13 4 4.40 5.30 7 13 4 -2.60 4.10 8 -13 4 15.80 4.90 -8 -13 -4 21.30 4.80 8 13 4 22.80 5.80 -8 13 -4 -8.70 9.10 8 13 4 23.30 5.40 -8 13 -4 17.10 5.20 -9 -13 -4 40.10 5.50 9 -13 4 32.30 5.50 9 13 4 25.80 6.00 9 13 4 31.00 5.80 10 -13 4 24.30 5.40 -10 -13 -4 24.70 5.20 10 13 4 24.20 6.50 -10 13 -4 -6.00 9.70 10 13 4 20.70 5.20 -11 -13 -4 1.50 4.50 11 -13 4 9.60 5.10 -11 13 -4 -3.80 10.20 11 13 4 8.50 5.60 11 13 4 7.20 5.90 12 -13 4 11.50 6.10 -12 -13 -4 10.30 5.00 -12 13 -4 9.90 12.40 12 13 4 5.80 5.90 -13 -13 -4 0.60 6.20 13 -13 4 6.70 6.20 -13 13 -4 3.10 13.00 13 13 4 -5.60 5.20 14 -13 4 6.40 6.20 -14 -13 -4 4.90 6.10 -14 13 -4 8.40 12.20 14 13 4 -0.20 5.70 -15 -13 -4 3.10 6.10 15 -13 4 -3.70 5.40 -15 13 -4 -4.40 14.00 15 13 4 -0.40 6.00 -16 -13 -4 3.90 6.60 16 -13 4 2.00 5.80 16 13 4 -0.40 6.50 -16 13 -4 13.70 15.50 -17 -13 -4 -6.60 7.50 17 -13 4 -11.90 7.10 -17 13 -4 -8.40 13.00 17 13 4 5.80 7.60 18 -13 4 -1.40 7.20 -18 -14 4 9.80 7.90 18 14 -4 -2.40 7.90 -17 -14 4 6.50 6.80 17 -14 -4 3.40 6.60 -17 14 4 7.40 14.50 17 14 -4 -9.80 7.80 -16 -14 4 -0.30 6.10 16 -14 -4 6.70 5.70 -16 14 4 22.10 13.00 16 14 -4 -5.30 6.20 -15 -14 4 1.60 6.60 15 -14 -4 3.40 5.70 15 14 -4 2.80 6.70 -15 14 4 17.60 13.60 -14 -14 4 25.60 6.40 14 -14 -4 12.70 5.90 -14 14 4 8.30 12.70 14 14 -4 12.50 6.00 13 -14 -4 -1.80 4.80 -13 -14 4 -2.40 6.20 -13 14 4 3.00 12.10 13 14 -4 -4.90 6.20 13 14 -4 -1.00 5.80 12 -14 -4 13.10 5.50 -12 -14 4 4.00 6.00 12 14 -4 15.70 5.80 12 14 -4 15.10 6.00 -12 14 4 5.10 10.20 -11 -14 4 15.80 6.10 11 -14 -4 6.80 5.10 11 14 -4 13.90 6.30 11 14 -4 2.50 5.00 -11 14 4 -9.10 10.90 10 -14 -4 6.50 7.20 10 -14 -4 15.70 4.50 -10 -14 4 8.10 5.00 10 14 -4 8.80 4.70 -10 14 4 -2.20 10.80 10 14 -4 12.30 6.30 9 -14 -4 4.30 4.60 -9 -14 4 2.10 5.50 9 -14 -4 2.00 4.50 9 14 -4 4.50 4.20 9 14 -4 8.20 5.70 -9 14 4 2.00 10.10 8 -14 -4 106.79 8.10 -8 -14 4 118.99 9.30 8 -14 -4 126.89 7.90 -8 14 4 101.09 7.50 8 14 -4 95.79 9.90 -7 -14 4 43.60 6.30 7 -14 -4 36.30 5.40 7 -14 -4 30.80 4.60 7 14 -4 34.80 6.50 7 14 -4 34.00 5.10 -7 14 4 3.10 10.30 -7 14 4 34.80 5.80 6 -14 -4 29.60 5.10 -6 -14 4 22.70 5.20 6 -14 -4 30.30 4.90 -6 14 4 12.70 9.90 6 14 -4 30.90 6.30 -6 14 4 29.70 5.40 6 14 -4 29.10 4.40 5 -14 -4 44.30 5.00 5 -14 -4 59.79 6.30 -5 -14 4 52.29 6.20 5 14 -4 53.79 5.70 -5 14 4 39.60 5.70 5 14 -4 39.00 6.50 4 -14 -4 90.39 6.80 -4 -14 4 99.49 7.70 4 -14 -4 98.99 8.10 4 14 -4 88.09 5.40 -4 14 4 93.99 7.50 4 14 -4 79.89 9.30 3 -14 -4 18.60 3.80 -3 -14 4 16.50 4.90 -3 -14 4 24.70 4.80 3 -14 -4 33.10 5.60 3 14 -4 30.80 6.50 3 14 -4 22.70 3.40 -3 14 4 23.40 5.20 -3 14 4 -8.80 10.20 2 -14 -4 79.29 5.80 2 -14 -4 68.69 6.60 -2 -14 4 81.79 7.20 -2 -14 4 78.19 6.60 -2 14 4 72.59 7.20 2 14 -4 62.09 6.90 1 -14 -4 100.69 7.90 -1 -14 4 108.69 7.70 1 -14 -4 104.39 6.20 1 14 -4 108.69 8.30 -1 14 4 117.89 8.00 0 -14 4 63.69 7.10 0 -14 -4 61.69 6.30 0 -14 -4 77.19 5.80 0 14 -4 53.89 6.60 0 14 4 72.79 7.20 -1 -14 -4 98.09 7.30 1 -14 4 98.59 7.40 -1 -14 -4 103.89 6.30 1 14 4 91.89 8.00 -1 14 -4 99.69 8.00 -1 14 -4 81.69 12.60 -2 -14 -4 5.20 3.60 -2 -14 -4 2.50 4.30 2 -14 4 8.40 4.90 -2 14 -4 17.90 5.20 2 14 4 13.50 5.50 3 -14 4 44.30 5.70 -3 -14 -4 54.89 5.50 -3 -14 -4 55.59 5.60 3 14 4 53.69 6.60 -3 14 -4 57.99 6.90 -4 -14 -4 22.40 4.60 -4 -14 -4 29.00 5.00 4 -14 4 19.30 5.00 -4 14 -4 2.40 10.00 4 14 4 25.30 6.00 -4 14 -4 27.40 6.00 -5 -14 -4 141.89 8.30 5 -14 4 154.58 8.80 -5 -14 -4 176.78 8.30 5 14 4 155.88 9.60 -5 14 -4 155.58 8.80 -6 -14 -4 17.10 4.60 -6 -14 -4 7.70 4.40 6 -14 4 19.30 5.20 -6 14 -4 16.80 5.60 6 14 4 25.30 6.00 7 -14 4 58.79 6.80 -7 -14 -4 61.09 7.00 7 14 4 77.39 7.90 7 14 4 76.29 7.10 -8 -14 -4 39.60 5.40 8 -14 4 25.50 5.60 8 14 4 41.40 6.50 8 14 4 43.00 5.60 -9 -14 -4 55.09 6.60 9 -14 4 55.59 6.30 9 14 4 51.29 6.10 9 14 4 62.89 7.20 10 -14 4 23.10 5.50 -10 -14 -4 11.80 5.40 10 14 4 30.20 6.30 10 14 4 25.60 6.10 -10 14 -4 -9.90 10.90 -11 -14 -4 32.40 5.90 11 -14 4 38.00 6.30 -11 14 -4 1.40 10.60 11 14 4 39.80 7.20 11 14 4 32.90 6.00 -12 -14 -4 7.10 5.30 12 -14 4 0.50 6.10 12 14 4 -3.60 5.10 -12 14 -4 -2.50 12.40 13 -14 4 11.80 5.70 -13 -14 -4 9.60 6.10 13 14 4 3.50 6.60 -13 14 -4 0.40 13.00 14 -14 4 -10.70 6.20 -14 -14 -4 7.70 6.10 14 14 4 4.10 6.00 -14 14 -4 -7.70 11.30 15 -14 4 -0.50 5.80 -15 -14 -4 10.70 7.60 15 14 4 1.10 6.20 -15 14 -4 0.00 14.10 16 -14 4 -1.00 6.80 -16 -14 -4 -0.50 6.20 16 14 4 -2.40 6.80 -16 14 -4 -1.40 13.40 -17 -14 -4 9.60 7.40 17 -14 4 2.20 7.20 -17 14 -4 7.70 22.10 17 14 4 7.40 8.40 -17 -15 4 -3.80 7.60 17 15 -4 -11.90 8.00 -17 15 4 -18.50 12.80 -16 -15 4 5.90 7.40 16 15 -4 -7.60 6.20 -16 15 4 -3.20 14.20 -15 -15 4 0.30 7.10 15 -15 -4 -5.60 5.80 15 15 -4 0.60 6.90 -15 15 4 1.90 13.50 -14 -15 4 0.10 5.80 14 -15 -4 8.60 6.10 14 15 -4 -4.40 5.40 -14 15 4 -10.20 10.80 -13 -15 4 5.30 6.70 13 -15 -4 -0.80 5.50 13 15 -4 6.70 6.10 -13 15 4 -4.70 10.80 13 15 -4 1.90 6.00 12 -15 -4 12.40 5.50 -12 -15 4 10.90 6.00 -12 15 4 -8.90 11.60 12 15 -4 16.00 7.00 12 15 -4 9.70 5.80 -11 -15 4 4.70 5.60 11 -15 -4 9.70 5.20 11 15 -4 -5.80 4.90 -11 15 4 8.30 12.00 11 15 -4 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15 4 4.60 5.20 2 15 -4 -1.90 5.40 1 -15 -4 -2.20 3.80 -1 -15 4 -0.80 4.60 1 -15 -4 -5.10 3.80 1 15 -4 7.10 5.40 -1 15 4 -8.40 4.70 1 15 -4 -3.30 8.80 0 -15 4 24.70 5.70 0 -15 -4 21.50 5.20 0 -15 -4 22.40 4.70 0 15 4 18.30 5.60 0 15 -4 24.40 6.10 0 15 -4 0.60 9.90 -1 -15 -4 3.10 3.80 1 -15 4 8.30 4.60 -1 -15 -4 1.40 4.60 1 15 4 8.60 5.20 -1 15 -4 29.30 11.10 -1 15 -4 3.10 5.00 2 -15 4 7.00 5.10 -2 -15 -4 2.20 3.80 -2 -15 -4 -6.40 3.80 2 15 4 1.60 5.30 -2 15 -4 -4.40 4.80 -2 15 -4 16.20 11.30 -3 -15 -4 6.50 4.10 -3 -15 -4 6.00 4.80 3 -15 4 -0.30 5.10 3 15 4 13.90 5.90 -3 15 -4 -4.80 5.60 -3 15 -4 -3.30 9.80 -4 -15 -4 2.10 4.60 4 -15 4 -0.80 4.70 -4 -15 -4 6.30 4.40 -4 15 -4 -5.10 5.40 4 15 4 0.00 5.60 -4 15 -4 -5.30 9.80 -5 -15 -4 25.80 5.20 5 -15 4 30.60 5.70 -5 -15 -4 29.40 5.00 5 15 4 30.50 6.40 -5 15 -4 19.30 5.90 6 -15 4 -0.50 4.60 -6 -15 -4 5.60 4.40 -6 -15 -4 1.10 4.80 6 15 4 0.00 5.50 -6 15 -4 3.10 10.40 -6 15 -4 -7.70 5.00 -7 -15 -4 15.30 4.80 7 -15 4 10.30 5.00 7 15 4 22.40 5.00 -7 15 -4 -5.60 10.50 7 15 4 16.40 6.00 -8 -15 -4 7.80 5.20 8 -15 4 5.60 5.50 8 15 4 19.10 5.10 8 15 4 -3.10 5.60 -8 15 -4 -12.40 10.80 9 -15 4 6.20 5.90 -9 -15 -4 2.40 5.20 9 15 4 8.40 5.90 9 15 4 4.30 4.90 -9 15 -4 -2.30 11.10 10 -15 4 10.80 5.60 -10 -15 -4 5.40 5.70 -10 15 -4 2.90 11.90 10 15 4 7.50 5.20 10 15 4 12.30 6.70 11 -15 4 5.50 5.60 -11 -15 -4 4.10 5.40 -11 15 -4 -2.60 12.20 11 15 4 -0.20 6.00 11 15 4 5.00 6.50 -12 -15 -4 -1.10 5.90 12 -15 4 -0.20 5.40 -12 15 -4 -2.40 11.00 12 15 4 2.60 5.60 -13 -15 -4 10.90 5.90 13 -15 4 -7.20 5.50 13 15 4 1.70 6.00 -13 15 -4 18.50 14.00 -14 -15 -4 8.00 6.60 14 -15 4 1.30 6.10 -14 15 -4 -11.00 13.70 14 15 4 8.40 6.40 15 -15 4 -8.00 7.00 -15 -15 -4 0.00 6.70 -15 15 -4 7.20 13.60 15 15 4 -1.50 7.50 -16 -15 -4 12.50 7.20 16 -15 4 0.50 8.10 -16 15 -4 -2.60 13.60 16 15 4 2.70 8.60 17 -15 4 -3.90 9.00 -17 -16 4 3.50 8.10 -16 -16 4 -4.20 7.50 -16 16 4 4.10 15.00 16 16 -4 0.80 7.70 -15 -16 4 -3.50 7.40 15 16 -4 -3.70 6.70 -15 16 4 3.30 14.10 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7.70 11 -10 -5 7.80 4.80 -11 -10 5 -2.50 6.20 11 -10 -5 8.50 4.20 -11 -10 5 1.60 4.00 11 10 -5 14.00 5.00 11 10 -5 9.30 5.00 -11 10 5 -8.10 10.20 -10 -10 5 143.59 8.40 10 -10 -5 130.19 7.50 10 -10 -5 127.99 7.70 10 10 -5 121.29 8.00 10 10 -5 131.79 8.00 -10 10 5 138.99 7.30 -9 -10 5 -6.90 4.00 9 -10 -5 4.40 3.70 9 -10 -5 5.50 3.80 -9 -10 5 -5.20 5.50 -9 10 5 -0.60 8.90 9 10 -5 8.60 4.40 -9 10 5 -0.70 3.90 9 10 -5 1.40 4.30 -8 -10 5 -3.00 5.20 8 -10 -5 10.20 3.60 8 -10 -5 3.60 4.10 -8 -10 5 8.10 3.60 8 10 -5 2.20 3.70 8 10 -5 11.60 4.40 -8 10 5 1.40 10.00 -7 -10 5 3.60 3.80 7 -10 -5 5.80 3.30 7 -10 -5 3.60 3.40 -7 -10 5 9.90 4.60 7 10 -5 -0.60 4.50 -7 10 5 5.00 3.80 -7 10 5 -11.60 9.10 -6 -10 5 8.00 3.30 6 -10 -5 6.90 3.50 6 -10 -5 10.30 3.30 -6 -10 5 9.10 4.20 -6 10 5 5.00 3.90 6 10 -5 9.50 3.10 6 10 -5 2.90 4.00 -6 10 5 -1.60 8.70 5 -10 -5 79.09 5.80 5 -10 -5 55.79 4.70 -5 -10 5 66.99 5.30 -5 -10 5 72.99 6.10 5 10 -5 61.39 4.30 -5 10 5 75.99 6.00 5 10 -5 68.99 6.20 4 -10 -5 52.59 5.20 4 -10 -5 48.00 4.50 -4 -10 5 57.49 5.70 -4 -10 5 53.99 5.60 4 10 -5 51.89 3.90 -4 10 5 63.09 5.20 4 10 -5 59.89 5.90 3 -10 -5 241.18 8.10 -3 -10 5 224.58 9.20 -3 -10 5 244.48 8.70 3 -10 -5 225.78 9.60 -3 10 5 234.08 8.30 3 10 -5 240.28 9.00 3 10 -5 233.48 6.60 -2 -10 5 25.50 3.80 2 -10 -5 24.30 3.40 -2 10 5 26.80 4.00 2 10 -5 26.20 2.80 -2 10 5 11.70 5.40 2 10 -5 24.40 4.20 1 -10 -5 57.29 4.90 1 -10 -5 50.39 4.60 -1 -10 5 57.69 5.10 1 10 -5 51.99 2.80 1 10 -5 50.99 5.50 -1 10 5 66.09 5.20 0 -10 5 12.90 3.50 0 -10 -5 15.80 3.00 0 -10 -5 7.80 2.80 0 10 -5 14.20 1.40 0 10 -5 -4.50 7.60 0 10 5 24.30 3.90 0 10 -5 12.90 3.80 -1 -10 -5 351.66 9.90 -1 -10 -5 339.77 9.70 1 -10 5 342.47 10.50 -1 10 -5 335.27 10.70 -1 10 -5 319.77 7.30 1 10 5 353.06 10.50 2 -10 5 232.68 8.70 -2 -10 -5 264.97 8.20 2 -10 5 250.87 5.60 -2 -10 -5 248.48 8.30 -2 10 -5 265.47 9.50 2 10 5 252.07 8.90 3 -10 5 278.07 9.40 -3 -10 -5 296.17 9.50 3 -10 5 271.67 6.40 -3 -10 -5 292.37 9.20 3 10 5 272.17 9.40 -3 10 -5 296.47 10.00 4 -10 5 32.40 2.20 -4 -10 -5 22.70 4.20 -4 -10 -5 25.40 3.50 4 -10 5 33.30 4.50 4 10 5 31.90 4.50 -4 10 -5 40.50 4.70 -4 10 -5 6.10 8.10 -5 -10 -5 118.19 6.30 -5 -10 -5 131.59 6.70 5 -10 5 125.69 6.80 5 -10 5 127.49 4.20 5 10 5 123.79 7.00 -6 -10 -5 28.10 4.30 -6 -10 -5 21.30 3.90 6 -10 5 21.90 4.10 6 10 5 26.00 4.60 -6 10 -5 28.10 4.30 -7 -10 -5 74.79 6.40 -7 -10 -5 77.59 5.80 7 -10 5 69.19 6.90 7 10 5 75.89 6.20 7 10 5 89.09 6.70 -7 10 -5 99.69 6.30 -8 -10 -5 14.20 4.40 8 -10 5 10.60 4.00 8 10 5 11.20 4.20 -8 10 -5 -4.80 8.50 8 10 5 21.60 5.30 -8 10 -5 19.80 3.80 -9 -10 -5 20.50 4.80 9 -10 5 15.50 4.40 9 10 5 29.40 4.90 -9 10 -5 -2.00 9.10 9 10 5 30.70 5.10 10 -10 5 -0.10 4.50 -10 -10 -5 0.70 3.90 -10 10 -5 -5.60 10.40 10 10 5 -6.40 4.10 10 10 5 4.80 4.30 -11 -10 -5 21.20 5.10 11 -10 5 27.00 4.80 -11 10 -5 4.80 10.80 11 10 5 15.70 4.70 -12 -10 -5 1.20 4.40 12 -10 5 -0.90 4.30 12 10 5 1.80 4.60 -12 10 -5 -11.20 9.60 -13 -10 -5 26.40 5.80 13 -10 5 21.30 5.10 -13 10 -5 17.90 11.10 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5.90 -12 -12 5 28.50 5.90 12 12 -5 37.40 6.40 12 12 -5 23.00 5.20 -12 12 5 5.30 11.00 -11 -12 5 25.70 5.70 11 -12 -5 29.80 5.10 -11 12 5 16.00 10.80 11 12 -5 21.00 5.10 11 12 -5 21.70 5.60 -10 -12 5 27.20 5.50 10 -12 -5 14.70 5.00 10 -12 -5 15.00 4.70 -10 12 5 -7.00 9.90 10 12 -5 18.30 5.40 -10 12 5 20.40 5.00 10 12 -5 15.90 4.90 9 -12 -5 8.30 4.50 -9 -12 5 2.40 4.40 9 -12 -5 9.40 4.70 9 12 -5 3.90 3.90 -9 12 5 4.00 10.50 9 12 -5 13.30 5.40 -8 -12 5 68.99 7.60 8 -12 -5 75.89 7.20 -8 -12 5 68.29 9.30 8 -12 -5 68.29 6.90 -8 12 5 63.59 6.20 8 12 -5 65.69 7.20 7 -12 -5 65.99 6.00 7 -12 -5 61.29 6.80 -7 -12 5 77.39 6.70 -7 -12 5 74.49 7.30 7 12 -5 70.19 5.80 -7 12 5 71.39 7.40 7 12 -5 66.59 7.50 -6 -12 5 109.79 8.20 6 -12 -5 98.29 6.30 -6 -12 5 90.79 6.90 6 -12 -5 109.39 8.70 6 12 -5 100.39 7.90 -6 12 5 111.89 7.20 6 12 -5 108.89 6.40 -5 -12 5 41.50 5.00 5 -12 -5 51.49 5.30 -5 -12 5 36.70 5.40 5 12 -5 53.09 6.10 -5 12 5 45.50 5.30 5 12 -5 45.60 4.50 4 -12 -5 27.20 3.90 -4 -12 5 21.50 4.50 -4 -12 5 32.00 5.00 -4 12 5 11.00 8.00 4 12 -5 32.40 3.30 4 12 -5 28.60 5.40 -4 12 5 28.30 4.80 3 -12 -5 8.80 3.40 -3 -12 5 7.90 3.90 -3 -12 5 10.60 4.00 3 -12 -5 10.50 4.10 3 12 -5 6.90 4.60 -3 12 5 -0.40 6.70 3 12 -5 16.50 2.80 -3 12 5 10.30 4.40 -2 -12 5 119.99 7.10 2 -12 -5 123.59 7.00 -2 -12 5 117.99 7.40 2 -12 -5 118.09 6.50 -2 12 5 105.89 7.10 2 12 -5 110.19 4.60 2 12 -5 116.19 7.80 1 -12 -5 32.90 4.00 1 -12 -5 32.20 4.40 -1 -12 5 32.00 4.70 1 12 -5 40.40 5.60 1 12 -5 33.10 2.80 -1 12 5 35.80 5.50 0 -12 -5 84.89 5.50 0 -12 -5 71.09 5.50 0 -12 5 84.19 7.30 0 12 5 81.29 6.70 0 12 -5 77.69 7.10 0 12 -5 59.19 10.30 1 -12 5 122.99 7.40 -1 -12 -5 129.29 6.50 -1 -12 -5 122.69 7.00 -1 12 -5 111.89 12.60 1 12 5 143.19 7.80 -1 12 -5 117.39 7.90 -2 -12 -5 47.40 5.20 -2 -12 -5 45.40 5.20 2 -12 5 46.40 5.70 2 12 5 51.39 6.00 -2 12 -5 44.20 5.60 -3 -12 -5 98.69 7.00 3 -12 5 90.89 7.50 -3 -12 -5 101.29 6.80 -3 12 -5 106.29 7.50 3 12 5 90.99 7.20 -4 -12 -5 61.19 6.70 -4 -12 -5 63.69 6.40 4 -12 5 62.99 6.20 -4 12 -5 74.19 6.70 4 12 5 66.39 6.90 -5 -12 -5 38.80 4.90 5 -12 5 48.30 5.30 -5 -12 -5 59.99 5.70 -5 12 -5 60.69 6.30 5 12 5 57.29 6.10 6 -12 5 -3.60 3.80 -6 -12 -5 5.80 4.60 -6 -12 -5 -2.20 3.60 -6 12 -5 4.00 8.80 6 12 5 10.20 5.50 -7 -12 -5 6.50 4.30 -7 -12 -5 2.10 3.90 7 -12 5 11.90 4.50 -7 12 -5 11.30 4.70 -7 12 -5 -1.80 8.90 7 12 5 12.70 5.80 7 12 5 8.90 4.30 8 -12 5 16.50 4.90 -8 -12 -5 17.90 4.50 -8 12 -5 1.40 9.30 8 12 5 20.90 5.60 8 12 5 23.50 5.30 -9 -12 -5 41.40 5.40 9 -12 5 38.30 5.50 9 12 5 50.29 6.70 9 12 5 39.60 5.50 10 -12 5 4.80 4.60 -10 -12 -5 8.50 4.40 -10 12 -5 -9.30 9.40 10 12 5 5.90 5.70 10 12 5 9.00 5.20 11 -12 5 58.79 6.50 -11 -12 -5 51.29 6.40 11 12 5 60.89 6.60 11 12 5 62.39 7.00 -12 -12 -5 8.60 5.00 12 -12 5 11.70 5.90 -12 12 -5 14.30 12.10 12 12 5 17.60 5.50 13 -12 5 6.90 5.60 -13 -12 -5 25.80 5.70 -13 12 -5 -7.60 11.10 13 12 5 16.40 5.90 -14 -12 -5 5.80 5.90 14 -12 5 -2.00 4.70 14 12 5 1.80 5.60 -14 12 -5 -14.80 12.80 -15 -12 -5 0.70 6.60 15 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5 -11.60 10.20 10 13 -5 18.00 6.20 10 13 -5 6.30 4.60 -10 13 5 4.50 4.90 9 -13 -5 37.60 5.40 -9 -13 5 37.20 6.10 9 -13 -5 36.00 5.00 9 13 -5 29.10 6.10 -9 13 5 10.00 10.60 9 13 -5 30.40 4.80 -8 -13 5 64.29 7.20 8 -13 -5 65.79 7.40 8 -13 -5 60.09 6.40 -8 13 5 56.79 6.50 8 13 -5 60.39 7.50 7 -13 -5 55.79 5.70 -7 -13 5 42.50 5.50 -7 13 5 36.60 5.30 7 13 -5 43.20 4.60 7 13 -5 47.20 7.10 -6 -13 5 86.39 8.00 6 -13 -5 74.49 6.20 -6 -13 5 70.49 7.00 6 13 -5 77.09 8.10 6 13 -5 79.99 5.80 -6 13 5 87.39 7.90 -5 -13 5 65.69 7.50 5 -13 -5 57.09 5.70 -5 -13 5 51.19 5.70 5 13 -5 65.29 5.40 5 13 -5 59.59 6.70 -5 13 5 60.69 6.30 4 -13 -5 64.69 6.50 -4 -13 5 70.79 6.90 4 -13 -5 62.89 6.80 -4 -13 5 69.19 6.80 4 13 -5 81.89 7.80 4 13 -5 66.19 5.00 -4 13 5 62.19 6.70 3 -13 -5 22.70 4.80 -3 -13 5 27.50 4.80 -3 -13 5 24.10 5.00 3 -13 -5 26.70 4.00 -3 13 5 27.70 5.00 3 13 -5 26.00 5.40 3 13 -5 25.80 3.60 2 -13 -5 32.20 4.90 2 -13 -5 37.30 4.30 -2 -13 5 35.50 5.00 -2 -13 5 42.00 5.60 -2 13 5 46.10 5.50 2 13 -5 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5.80 9.80 9 15 -5 1.00 5.80 -8 -15 5 29.80 5.70 8 -15 -5 36.90 5.00 -8 15 5 39.80 6.30 8 15 -5 32.00 6.60 7 -15 -5 39.90 5.50 -7 -15 5 32.80 5.70 -7 15 5 11.90 10.20 -7 15 5 30.60 6.10 7 15 -5 27.60 6.50 6 -15 -5 27.70 5.20 -6 -15 5 22.50 5.40 6 -15 -5 30.30 5.50 -6 15 5 31.60 5.80 6 15 -5 20.10 6.10 -5 -15 5 16.50 5.30 5 -15 -5 14.70 5.00 5 -15 -5 19.80 4.40 5 15 -5 13.20 5.90 -5 15 5 11.90 5.40 -4 -15 5 21.90 5.50 4 -15 -5 21.20 4.40 4 -15 -5 15.40 5.10 -4 15 5 25.80 5.70 4 15 -5 26.70 6.30 3 -15 -5 -0.80 4.50 -3 -15 5 1.70 5.40 3 -15 -5 4.20 4.40 3 15 -5 2.40 5.20 -3 15 5 3.00 5.10 2 -15 -5 47.90 5.40 -2 -15 5 61.59 6.40 -2 -15 5 58.09 7.10 2 -15 -5 63.39 6.30 -2 15 5 48.30 6.30 2 15 -5 47.00 6.60 1 -15 -5 9.30 4.80 -1 -15 5 8.70 5.10 1 -15 -5 6.30 4.30 1 15 -5 17.20 10.10 -1 15 5 3.10 5.10 1 15 -5 12.60 5.40 0 -15 -5 29.70 5.10 0 -15 5 26.20 6.10 0 -15 -5 25.80 4.70 0 15 5 20.80 5.80 0 15 -5 1.70 10.20 0 15 -5 24.30 5.90 -1 -15 -5 8.00 4.50 -1 -15 -5 7.40 4.60 1 -15 5 8.40 5.00 -1 15 -5 7.40 6.10 1 15 5 23.00 6.00 -1 15 -5 16.50 10.90 2 -15 5 11.60 4.90 -2 -15 -5 -1.50 4.50 -2 -15 -5 -2.50 3.90 -2 15 -5 3.80 6.00 -2 15 -5 -1.70 10.80 2 15 5 3.80 5.50 -3 -15 -5 7.00 4.30 -3 -15 -5 0.00 4.10 3 -15 5 -2.00 4.70 3 15 5 0.10 5.50 -3 15 -5 -0.90 5.20 -3 15 -5 1.80 10.90 -4 -15 -5 88.99 7.40 -4 -15 -5 83.99 8.00 4 -15 5 88.79 8.00 -4 15 -5 76.89 8.10 4 15 5 86.19 8.90 5 -15 5 1.80 4.70 -5 -15 -5 -2.80 4.10 -5 -15 -5 3.20 4.30 -5 15 -5 -4.10 5.10 5 15 5 0.60 6.20 -5 15 -5 18.20 9.50 -6 -15 -5 75.59 8.20 -6 -15 -5 77.19 8.10 6 -15 5 69.79 7.30 6 15 5 85.59 8.80 -6 15 -5 58.89 6.90 -7 -15 -5 4.00 4.60 7 -15 5 11.70 5.60 -7 -15 -5 3.80 4.60 7 15 5 6.30 5.70 7 15 5 -0.80 4.40 -7 15 -5 -3.90 10.30 8 -15 5 77.49 8.20 -8 -15 -5 91.19 7.90 8 15 5 87.79 10.10 8 15 5 89.89 8.00 -9 -15 -5 7.70 5.50 9 -15 5 11.50 5.70 -9 15 -5 -12.90 9.40 9 15 5 15.90 6.10 9 15 5 13.30 5.90 10 -15 5 19.00 6.40 -10 -15 -5 28.00 5.80 10 15 5 27.40 6.60 -10 15 -5 8.00 10.80 10 15 5 28.60 6.10 11 -15 5 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4.90 12 -10 6 -3.90 4.80 12 10 6 9.30 4.80 -12 10 -6 4.00 10.20 13 -10 6 13.90 4.90 -13 -10 -6 16.70 5.30 -13 10 -6 -5.10 10.40 13 10 6 18.40 5.80 -14 -10 -6 -9.00 5.00 14 -10 6 -3.20 4.70 14 10 6 -0.90 5.60 -14 10 -6 8.00 11.50 15 -10 6 3.00 4.80 -15 -10 -6 2.60 5.80 -15 10 -6 -9.10 10.70 15 10 6 -6.40 5.90 16 -10 6 -11.90 5.30 -16 -10 -6 0.70 6.80 -16 10 -6 1.30 11.40 16 10 6 4.30 7.20 17 -10 6 3.70 6.10 -17 -10 -6 5.70 7.10 -17 10 -6 5.80 12.80 17 10 6 -6.70 6.80 18 -10 6 -0.70 6.80 -18 -10 -6 -3.90 6.70 18 10 6 -9.60 7.80 -18 10 -6 -4.30 17.00 19 -11 -6 10.30 7.40 19 11 -6 1.80 8.30 18 -11 -6 5.00 6.10 -18 11 6 -0.20 12.50 18 11 -6 8.00 8.00 -17 -11 6 6.70 6.20 17 -11 -6 2.00 6.30 -17 11 6 5.20 13.80 17 11 -6 1.40 7.10 -16 -11 6 -2.70 5.80 16 -11 -6 4.20 5.60 -16 11 6 4.10 11.50 16 11 -6 -2.60 5.80 15 -11 -6 7.10 6.10 -15 -11 6 4.30 5.00 -15 11 6 14.40 11.00 15 11 -6 -11.60 5.30 14 -11 -6 29.40 5.60 -14 -11 6 21.20 5.30 14 11 -6 15.90 6.50 -14 11 6 -5.10 9.60 -13 -11 6 17.90 5.30 13 -11 -6 18.10 5.70 13 11 -6 11.70 5.70 -13 11 6 6.80 11.10 13 11 -6 19.60 6.00 -12 -11 6 24.60 4.90 12 -11 -6 27.00 5.70 12 11 -6 24.10 5.20 12 11 -6 27.80 6.00 -12 11 6 -3.70 10.60 -11 -11 6 18.60 4.60 -11 -11 6 -0.60 5.80 11 -11 -6 19.10 4.70 -11 11 6 -4.20 10.50 11 11 -6 10.50 5.50 11 11 -6 18.00 5.10 -10 -11 6 25.70 5.20 10 -11 -6 24.20 5.50 -10 11 6 19.30 5.10 10 11 -6 20.80 5.80 10 11 -6 25.30 4.90 -10 11 6 1.60 9.20 9 -11 -6 28.80 4.90 9 -11 -6 28.50 5.40 -9 -11 6 27.80 5.20 9 11 -6 27.60 5.10 9 11 -6 26.00 5.50 -9 11 6 1.60 9.50 8 -11 -6 20.90 4.50 -8 -11 6 13.80 5.70 -8 -11 6 23.60 5.00 8 -11 -6 13.60 4.20 -8 11 6 -6.90 10.30 -8 11 6 18.90 4.40 8 11 -6 21.60 5.20 7 -11 -6 12.50 4.30 7 -11 -6 6.70 4.00 -7 -11 6 21.50 4.70 -7 -11 6 12.90 5.10 7 11 -6 12.20 3.70 -7 11 6 4.30 10.00 -7 11 6 5.50 4.60 7 11 -6 7.40 4.80 -6 -11 6 91.29 7.80 6 -11 -6 98.59 6.50 6 -11 -6 101.19 6.20 -6 -11 6 112.89 7.20 6 11 -6 94.99 7.40 -6 11 6 96.39 6.60 6 11 -6 93.69 5.70 -5 -11 6 9.50 4.70 5 -11 -6 6.70 3.70 5 -11 -6 13.60 3.60 -5 -11 6 13.90 3.90 5 11 -6 9.70 4.70 -5 11 6 16.10 4.20 -5 11 6 -4.30 8.30 5 11 -6 12.60 3.10 4 -11 -6 110.59 6.10 -4 -11 6 114.19 6.70 4 -11 -6 110.99 6.70 -4 11 6 97.09 6.70 4 11 -6 110.69 5.20 4 11 -6 121.29 7.70 -3 -11 6 -3.00 3.30 3 -11 -6 5.70 3.30 3 -11 -6 4.20 3.30 3 11 -6 4.80 4.30 -3 11 6 2.70 7.20 3 11 -6 2.90 2.10 -3 11 6 8.70 4.00 -2 -11 6 78.99 8.20 -2 -11 6 84.09 6.80 2 -11 -6 99.19 5.60 -2 11 6 83.39 6.30 2 11 -6 87.49 3.80 2 11 -6 89.99 6.90 1 -11 -6 4.10 3.10 -1 11 6 1.20 4.60 1 11 -6 1.30 4.00 0 -11 6 193.18 8.20 0 -11 -6 186.18 7.30 0 -11 -6 197.48 7.40 0 11 -6 187.48 8.50 0 11 6 179.48 8.00 2 -11 6 334.17 11.00 -2 -11 -6 357.16 11.00 -2 -11 -6 338.27 10.20 -2 11 -6 337.37 11.30 2 11 6 330.67 11.10 3 -11 6 49.30 5.10 -3 -11 -6 51.29 5.70 -3 -11 -6 49.80 4.80 -3 11 -6 54.19 5.80 3 11 6 49.50 5.30 -4 -11 -6 128.99 6.70 -4 -11 -6 135.09 7.20 4 -11 6 133.19 7.50 4 11 6 127.59 8.30 -4 11 -6 129.59 7.30 -5 -11 -6 13.80 4.70 -5 -11 -6 15.60 4.10 5 -11 6 13.40 4.60 -5 11 -6 4.80 9.40 5 11 6 19.30 4.80 -6 -11 -6 32.40 4.30 6 -11 6 20.30 4.90 -6 -11 -6 33.30 5.30 -6 11 -6 32.30 4.70 6 11 6 20.40 4.90 -6 11 -6 -1.00 9.50 -7 -11 -6 -1.60 4.20 7 -11 6 0.10 4.00 -7 -11 -6 -1.60 3.90 -7 11 -6 -7.10 9.70 -7 11 -6 3.80 3.90 7 11 6 -1.80 5.10 8 -11 6 11.00 4.40 -8 -11 -6 17.50 4.80 8 11 6 18.80 4.70 -8 11 -6 -6.70 10.00 8 11 6 20.40 5.10 -9 -11 -6 8.40 4.10 9 -11 6 7.50 4.50 9 11 6 11.40 5.50 9 11 6 -1.70 4.10 -9 11 -6 -3.90 9.30 -10 -11 -6 19.70 5.10 10 -11 6 22.20 5.30 -10 11 -6 43.30 11.10 10 11 6 24.30 5.60 10 11 6 23.60 5.50 11 -11 6 -1.80 4.30 -11 -11 -6 7.10 4.60 11 11 6 4.00 4.70 -11 11 -6 -1.60 9.80 -12 -11 -6 25.80 5.50 12 -11 6 23.60 5.30 -12 11 -6 -6.60 11.60 12 11 6 37.50 6.40 13 -11 6 6.20 4.90 -13 -11 -6 -4.20 5.20 13 11 6 -2.30 5.60 -13 11 -6 -1.00 11.10 -14 -11 -6 20.30 5.50 14 -11 6 13.80 5.90 -14 11 -6 -6.80 12.90 14 11 6 15.80 6.00 15 -11 6 -6.80 4.70 -15 -11 -6 -2.50 6.10 15 11 6 -5.30 5.50 -15 11 -6 8.30 12.40 16 -11 6 3.70 5.30 -16 -11 -6 19.70 6.80 16 11 6 9.30 6.60 -16 11 -6 8.40 12.90 -17 -11 -6 -6.00 7.00 17 -11 6 -3.50 5.60 17 11 6 14.30 7.40 -17 11 -6 -2.00 13.40 -18 -11 -6 10.80 11.70 18 -11 6 -1.20 6.50 18 -12 -6 -2.90 6.00 -18 -12 6 3.80 6.20 18 12 -6 -0.60 8.00 -18 12 6 -7.70 14.00 -17 -12 6 -0.40 6.20 17 -12 -6 17.80 6.60 17 12 -6 2.80 6.60 -17 12 6 13.00 12.40 -16 -12 6 8.90 6.40 16 -12 -6 0.30 5.40 16 12 -6 -2.30 6.10 -16 12 6 5.10 11.40 15 -12 -6 7.10 5.90 -15 -12 6 3.30 5.80 -15 12 6 -6.40 10.50 15 12 -6 0.30 6.50 -14 -12 6 0.30 5.10 14 -12 -6 1.50 5.00 14 12 -6 4.10 6.20 -14 12 6 -1.00 10.30 13 -12 -6 5.20 5.60 -13 -12 6 8.20 5.70 -13 12 6 8.90 10.30 13 12 -6 15.60 6.00 13 12 -6 4.20 5.10 12 -12 -6 3.70 5.20 -12 -12 6 2.20 4.50 -12 12 6 1.90 10.40 12 12 -6 3.00 4.50 12 12 -6 12.30 6.00 11 -12 -6 -0.30 4.40 -11 -12 6 2.70 5.00 11 12 -6 4.10 4.60 -11 12 6 -0.60 8.80 11 12 -6 -0.50 5.40 -10 -12 6 1.00 4.30 10 -12 -6 0.40 4.80 10 12 -6 3.00 5.70 10 12 -6 1.10 4.40 -10 12 6 6.10 10.40 9 -12 -6 45.40 5.80 -9 -12 6 51.49 6.10 9 -12 -6 41.10 6.40 -9 12 6 43.00 5.70 9 12 -6 44.40 6.40 -8 -12 6 31.40 5.60 8 -12 -6 26.00 5.10 -8 -12 6 18.40 6.10 8 -12 -6 24.60 4.70 8 12 -6 26.90 5.40 -8 12 6 2.30 10.00 -8 12 6 20.10 4.60 8 12 -6 24.00 6.30 7 -12 -6 -2.10 4.20 -7 -12 6 -6.60 4.60 -7 -12 6 -6.90 3.90 7 -12 -6 -0.30 4.20 -7 12 6 4.00 10.10 7 12 -6 0.90 5.40 7 12 -6 -0.60 3.80 -7 12 6 -1.90 4.00 -6 -12 6 9.80 4.60 -6 -12 6 2.70 4.70 6 -12 -6 4.90 4.20 6 -12 -6 1.10 3.70 6 12 -6 -0.60 3.30 -6 12 6 -3.50 9.40 -6 12 6 -1.80 4.00 6 12 -6 -1.00 4.90 -5 -12 6 18.50 4.80 -5 -12 6 10.40 4.10 5 -12 -6 10.60 3.80 5 -12 -6 14.60 4.20 5 12 -6 15.30 3.40 5 12 -6 15.50 5.20 -5 12 6 -12.50 9.10 -5 12 6 6.60 4.30 -4 -12 6 25.20 5.20 -4 -12 6 29.70 4.70 4 -12 -6 29.10 4.60 4 -12 -6 22.90 4.40 4 12 -6 38.20 5.80 4 12 -6 27.50 3.20 -4 12 6 34.70 5.40 3 -12 -6 36.30 4.30 -3 -12 6 40.60 5.20 3 12 -6 30.70 5.30 -3 12 6 37.50 5.40 -2 -12 6 25.20 4.60 2 -12 -6 28.10 4.30 -2 12 6 19.00 4.50 2 12 -6 10.10 4.60 -1 -12 6 2.80 4.00 1 -12 -6 0.00 3.70 1 -12 -6 -0.40 3.30 1 12 -6 28.20 9.70 -1 12 6 -0.30 3.90 1 12 -6 -5.00 4.10 0 -12 6 3.60 4.40 0 -12 -6 6.10 3.50 0 -12 -6 2.90 3.30 0 12 -6 0.90 9.60 0 12 6 5.80 4.20 0 12 -6 0.40 4.40 -1 -12 -6 18.10 3.70 -1 -12 -6 22.70 4.10 1 -12 6 20.10 5.10 -1 12 -6 16.90 4.90 -1 12 -6 10.80 9.30 1 12 6 22.80 5.00 -2 -12 -6 47.70 4.90 -2 -12 -6 40.40 4.80 2 -12 6 34.90 5.20 -2 12 -6 50.89 5.80 2 12 6 44.90 5.60 -3 -12 -6 14.80 4.30 3 -12 6 20.10 4.70 -3 -12 -6 12.70 4.10 -3 12 -6 21.40 4.90 -3 12 -6 18.10 10.60 3 12 6 14.60 4.80 -4 -12 -6 2.90 3.40 4 -12 6 8.50 4.40 -4 -12 -6 7.30 4.40 -4 12 -6 -7.40 9.50 4 12 6 0.00 4.50 -4 12 -6 11.90 5.10 -5 -12 -6 1.90 4.00 -5 -12 -6 1.60 3.50 5 -12 6 -2.10 4.40 -5 12 -6 1.80 4.60 -5 12 -6 -0.10 8.50 5 12 6 1.50 5.30 6 -12 6 -4.90 3.90 -6 -12 -6 -3.90 4.00 -6 -12 -6 1.10 3.90 -6 12 -6 7.00 9.10 6 12 6 4.60 4.90 -7 -12 -6 8.70 5.00 -7 -12 -6 14.70 4.30 7 -12 6 6.30 4.50 -7 12 -6 19.50 4.90 -7 12 -6 -6.60 8.90 7 12 6 8.70 5.20 8 -12 6 8.20 4.70 -8 -12 -6 1.30 4.00 8 12 6 14.40 5.90 8 12 6 2.70 4.40 -8 12 -6 -20.20 8.70 -9 -12 -6 7.30 4.30 9 -12 6 4.20 4.50 -9 12 -6 -0.80 10.80 9 12 6 -1.10 5.00 9 12 6 0.50 4.80 10 -12 6 -0.90 4.60 -10 -12 -6 -3.20 4.00 -10 12 -6 -4.10 9.50 10 12 6 1.70 5.20 10 12 6 4.10 5.40 -11 -12 -6 3.90 5.10 11 -12 6 -0.30 4.80 11 12 6 6.10 4.90 -11 12 -6 -8.80 11.30 -12 -12 -6 1.90 5.30 12 -12 6 -3.30 4.60 12 12 6 0.40 5.10 -12 12 -6 -9.80 10.40 13 -12 6 1.70 4.90 -13 -12 -6 6.90 5.00 13 12 6 3.30 5.50 -13 12 -6 15.90 13.40 14 -12 6 -7.30 5.40 -14 -12 -6 13.90 5.40 14 12 6 1.00 5.80 -14 12 -6 0.60 11.80 -15 -12 -6 9.20 6.20 15 -12 6 -1.30 6.00 15 12 6 -3.70 6.60 -15 12 -6 -0.20 12.60 16 -12 6 -7.30 6.10 -16 -12 -6 -1.10 6.00 -16 12 -6 15.50 13.60 16 12 6 5.30 6.50 17 -12 6 -9.20 6.00 -17 -12 -6 -6.70 7.20 -17 12 -6 -13.90 13.40 17 12 6 -10.60 7.30 18 -12 6 0.90 8.70 18 -13 -6 8.80 6.30 -18 -13 6 12.70 6.70 18 13 -6 10.00 8.90 -18 13 6 -1.00 13.10 17 -13 -6 -3.60 5.80 -17 -13 6 5.40 6.90 -17 13 6 -5.90 12.00 17 13 -6 -3.20 7.60 -16 -13 6 19.80 7.00 16 -13 -6 0.50 6.30 16 13 -6 5.90 7.00 -16 13 6 -4.00 11.20 15 -13 -6 3.10 5.40 -15 -13 6 -1.70 5.50 15 13 -6 -12.50 6.10 -15 13 6 -0.80 11.10 14 -13 -6 -3.90 5.70 -14 -13 6 8.50 5.40 -14 13 6 -0.40 10.90 14 13 -6 4.50 6.10 -13 -13 6 1.00 5.10 13 -13 -6 1.80 5.00 13 13 -6 5.10 5.60 13 13 -6 -3.60 4.90 -13 13 6 -8.70 11.30 -12 -13 6 8.90 5.70 12 -13 -6 4.90 5.00 -12 13 6 -3.80 9.70 12 13 -6 -1.80 5.80 12 13 -6 8.50 4.80 -11 -13 6 4.60 4.90 11 -13 -6 2.70 4.60 11 13 -6 -0.80 5.20 -11 13 6 -10.00 9.00 11 13 -6 -0.40 4.70 10 -13 -6 40.10 5.80 -10 -13 6 37.20 5.60 10 13 -6 31.30 6.20 10 13 -6 33.20 5.30 9 -13 -6 -0.30 4.70 -9 -13 6 9.00 5.10 -9 13 6 -4.80 9.50 9 13 -6 -0.30 5.80 -9 13 6 -2.70 4.80 -8 -13 6 58.79 6.10 8 -13 -6 56.89 6.50 8 -13 -6 64.09 6.10 8 13 -6 66.39 7.10 -8 13 6 54.79 6.60 8 13 -6 62.59 6.70 7 -13 -6 5.40 4.90 -7 -13 6 17.00 5.70 7 -13 -6 1.00 4.50 -7 -13 6 6.20 5.10 -7 13 6 19.90 10.40 7 13 -6 12.30 6.10 -7 13 6 20.50 4.90 7 13 -6 9.90 4.00 6 -13 -6 149.09 8.70 6 -13 -6 156.68 8.50 -6 -13 6 147.69 10.00 -6 -13 6 132.69 8.10 -6 13 6 138.09 8.20 6 13 -6 147.09 9.50 6 13 -6 148.39 7.30 -5 -13 6 35.80 5.20 -5 -13 6 34.30 5.70 5 -13 -6 30.30 5.00 5 -13 -6 33.80 4.70 5 13 -6 25.10 5.90 -5 13 6 23.50 5.20 4 -13 -6 29.90 4.80 -4 -13 6 37.40 5.70 -4 -13 6 34.00 5.80 4 13 -6 26.40 5.90 -4 13 6 35.50 5.30 3 -13 -6 -3.60 3.90 -3 -13 6 0.60 4.40 -3 -13 6 -5.60 4.00 -3 13 6 0.10 4.40 -3 13 6 -10.30 8.20 3 13 -6 -0.30 4.60 -2 -13 6 52.49 7.90 2 -13 -6 48.50 5.20 2 -13 -6 49.60 5.20 -2 -13 6 45.80 5.50 -2 13 6 44.50 5.60 2 13 -6 44.50 6.00 -1 -13 6 63.69 6.90 1 -13 -6 44.40 5.00 1 -13 -6 54.99 5.70 1 13 -6 44.10 10.70 -1 13 6 53.69 5.90 1 13 -6 46.10 6.10 0 -13 6 26.70 5.10 0 -13 -6 35.30 4.50 0 -13 -6 38.10 4.80 0 13 -6 71.39 11.40 0 13 6 34.20 5.30 0 13 -6 37.80 6.20 1 -13 6 2.30 4.60 -1 -13 -6 1.00 4.10 -1 -13 -6 0.00 3.90 1 13 6 12.10 5.10 -1 13 -6 7.60 5.40 -1 13 -6 37.70 11.50 -2 -13 -6 59.29 6.10 -2 -13 -6 55.19 5.50 2 -13 6 63.79 7.10 2 13 6 62.99 7.30 -2 13 -6 51.79 6.20 3 -13 6 6.80 5.10 -3 -13 -6 1.80 3.50 -3 -13 -6 -3.80 4.30 -3 13 -6 -3.40 4.40 3 13 6 -3.60 4.90 -3 13 -6 2.50 9.40 4 -13 6 13.00 5.40 -4 -13 -6 11.60 4.70 -4 -13 -6 4.80 4.10 -4 13 -6 11.90 4.90 -4 13 -6 -7.20 8.80 4 13 6 11.40 5.70 -5 -13 -6 7.70 4.40 -5 -13 -6 8.80 3.90 5 -13 6 8.90 4.60 -5 13 -6 1.30 10.20 -5 13 -6 9.70 5.50 5 13 6 18.50 6.20 6 -13 6 3.50 4.50 -6 -13 -6 1.70 5.00 -6 -13 -6 4.80 4.00 6 13 6 12.00 5.50 -6 13 -6 -8.00 8.70 7 -13 6 17.30 4.90 -7 -13 -6 15.60 5.40 -7 -13 -6 16.20 4.50 7 13 6 1.30 5.90 -7 13 -6 18.20 5.00 -7 13 -6 1.70 9.30 8 -13 6 2.00 4.60 -8 -13 -6 6.20 4.20 8 13 6 11.20 6.00 8 13 6 7.20 4.80 -8 13 -6 6.10 9.40 9 -13 6 -0.80 5.30 -9 -13 -6 3.50 4.40 9 13 6 2.50 4.70 9 13 6 4.50 5.80 -9 13 -6 4.60 10.90 10 -13 6 27.20 5.70 -10 -13 -6 30.30 5.40 -10 13 -6 -3.30 11.30 10 13 6 33.60 6.70 10 13 6 21.30 5.50 11 -13 6 9.60 5.30 -11 -13 -6 12.80 5.70 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14.60 5.30 12 14 -6 7.50 5.50 -12 14 6 -18.20 9.40 12 14 -6 9.40 6.60 -11 -14 6 1.00 5.10 11 -14 -6 16.80 5.10 11 14 -6 2.20 4.90 -11 14 6 -0.60 10.60 11 14 -6 3.60 6.50 10 -14 -6 7.10 4.60 -10 -14 6 5.50 5.60 -10 14 6 -4.50 10.60 10 14 -6 -4.70 5.50 9 -14 -6 16.80 4.60 -9 -14 6 22.20 5.80 -9 14 6 -4.50 9.80 9 14 -6 22.20 6.20 -9 14 6 21.10 5.00 8 -14 -6 0.50 4.10 8 -14 -6 7.20 4.90 -8 -14 6 2.50 4.70 -8 14 6 -5.70 9.80 8 14 -6 15.10 5.70 -8 14 6 -3.10 4.80 8 14 -6 -3.00 6.90 -7 -14 6 143.69 8.70 7 -14 -6 130.09 7.80 7 -14 -6 146.39 8.70 7 14 -6 133.19 9.60 -7 14 6 139.39 8.50 6 -14 -6 41.10 5.10 -6 -14 6 42.10 5.70 6 -14 -6 40.60 5.80 6 14 -6 40.40 6.60 -6 14 6 50.19 6.60 -5 -14 6 147.09 9.60 -5 -14 6 129.69 9.00 5 -14 -6 123.09 8.30 5 14 -6 125.19 9.40 -5 14 6 119.29 9.50 4 -14 -6 5.70 4.50 -4 -14 6 -3.20 4.50 -4 -14 6 2.40 5.10 4 14 -6 -3.00 5.00 -4 14 6 1.00 4.90 -3 -14 6 47.40 5.80 3 -14 -6 36.50 5.40 -3 -14 6 61.29 7.50 3 -14 -6 52.59 6.00 -3 14 6 49.60 6.20 3 14 -6 39.60 6.20 -2 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5 -16 -6 26.50 5.40 -5 16 6 10.50 5.60 5 16 -6 17.10 7.00 -4 -16 6 16.30 6.10 4 -16 -6 12.50 4.40 4 -16 -6 2.80 4.60 4 16 -6 6.90 6.10 -4 16 6 8.90 5.60 3 -16 -6 79.79 7.70 3 -16 -6 69.89 6.70 -3 -16 6 96.59 9.60 3 16 -6 72.19 7.60 -3 16 6 67.89 7.30 2 -16 -6 -2.10 4.40 2 -16 -6 -3.10 4.50 -2 -16 6 1.90 4.80 2 16 -6 6.60 5.60 -2 16 6 -3.80 5.90 -1 -16 6 126.69 10.00 1 -16 -6 114.99 8.40 1 -16 -6 138.19 7.80 1 16 -6 128.19 9.90 -1 16 6 124.79 9.20 0 -16 -6 13.70 4.70 0 -16 -6 13.40 4.80 0 -16 6 17.60 5.60 0 16 -6 -2.40 10.30 0 16 6 18.00 6.40 0 16 -6 15.20 6.30 -1 -16 -6 21.40 5.30 1 -16 6 24.70 5.80 -1 -16 -6 16.70 4.90 -1 16 -6 24.30 6.50 1 16 6 11.00 6.80 -1 16 -6 12.00 11.20 -2 -16 -6 2.20 4.70 2 -16 6 -3.10 5.60 -2 -16 -6 -6.80 4.50 2 16 6 -2.10 5.50 -2 16 -6 0.40 5.50 -2 16 -6 4.40 11.00 -3 -16 -6 16.10 4.80 3 -16 6 30.80 6.00 -3 -16 -6 21.00 5.40 3 16 6 26.90 6.50 -3 16 -6 26.60 6.30 -3 16 -6 -4.20 9.60 4 -16 6 7.50 5.00 -4 -16 -6 4.10 4.90 -4 -16 -6 7.20 5.10 4 16 6 2.40 5.60 -4 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17 6 32.20 7.20 4 17 -6 27.20 6.90 3 -17 -6 2.20 4.80 3 -17 -6 2.00 4.20 -3 -17 6 2.00 6.00 3 17 -6 0.40 5.70 -3 17 6 6.10 5.90 2 -17 -6 59.29 6.20 -2 -17 6 81.69 8.60 2 -17 -6 82.49 7.90 2 17 -6 67.19 7.90 -2 17 6 71.89 7.80 -1 -17 6 9.30 5.40 1 -17 -6 5.40 4.90 1 -17 -6 4.30 4.90 1 17 -6 8.70 6.10 -1 17 6 8.40 5.70 0 -17 -6 103.09 8.50 0 -17 6 112.49 8.90 0 -17 -6 89.79 8.30 0 17 -6 100.99 10.10 0 17 6 92.89 9.00 1 -17 6 60.09 7.00 -1 -17 -6 42.90 5.80 -1 -17 -6 55.09 5.90 1 17 6 57.09 7.60 -1 17 -6 50.39 7.60 -2 -17 -6 17.90 5.70 -2 -17 -6 28.20 5.10 2 -17 6 22.20 6.40 -2 17 -6 -2.00 10.40 -2 17 -6 24.10 6.70 2 17 6 22.50 6.70 3 -17 6 24.30 6.30 -3 -17 -6 21.50 5.60 -3 -17 -6 21.30 5.50 3 17 6 20.20 6.60 -3 17 -6 9.70 6.90 -3 17 -6 4.30 11.90 -4 -17 -6 26.30 5.30 -4 -17 -6 11.70 5.30 4 -17 6 21.90 5.60 -4 17 -6 15.00 12.20 4 17 6 14.50 6.50 -4 17 -6 16.50 6.80 -5 -17 -6 -4.00 5.30 5 -17 6 3.40 5.80 -5 -17 -6 4.70 4.80 -5 17 -6 1.60 11.20 5 17 6 3.20 6.40 -5 17 -6 -9.90 5.00 6 -17 6 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3.70 5 -10 -7 2.10 3.40 -5 -10 7 13.00 4.80 5 10 -7 7.10 4.20 5 10 -7 3.80 2.90 -5 10 7 7.70 4.20 -5 10 7 0.40 7.40 -4 -10 7 0.30 4.10 4 -10 -7 -4.70 2.70 -4 -10 7 3.60 3.40 4 -10 -7 10.20 3.40 4 10 -7 1.00 2.40 4 10 -7 2.40 3.90 -4 10 7 6.50 7.10 -4 10 7 2.00 3.50 3 -10 -7 83.29 5.20 -3 -10 7 89.89 6.60 -3 -10 7 83.79 7.20 3 -10 -7 78.19 6.00 -3 10 7 94.09 8.80 3 10 -7 83.69 4.00 3 10 -7 86.49 6.50 -3 10 7 84.49 6.00 -2 -10 7 9.10 3.60 2 -10 -7 12.10 2.70 -2 -10 7 14.30 4.40 2 -10 -7 8.60 3.30 -2 10 7 10.80 5.60 2 10 -7 12.80 1.90 2 10 -7 12.00 4.10 -2 10 7 18.40 4.40 1 -10 -7 176.08 6.50 -1 -10 7 169.98 8.00 1 -10 -7 181.98 7.60 1 10 -7 170.98 8.00 -1 10 7 180.58 7.60 0 -10 -7 34.20 4.40 0 -10 7 35.70 4.50 0 10 7 43.20 4.80 0 10 -7 45.70 5.00 -1 -10 -7 170.38 7.60 -1 -10 -7 190.08 7.00 1 -10 7 192.28 8.30 1 10 7 167.78 7.60 -1 10 -7 178.08 7.90 -2 -10 -7 27.70 4.00 2 -10 7 31.70 4.40 -2 -10 -7 30.20 3.40 -2 10 -7 39.70 4.70 2 10 7 42.80 4.80 -3 -10 -7 328.77 10.50 -3 -10 -7 325.27 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6.40 4.10 -8 12 7 -2.20 10.80 8 12 -7 -0.30 5.80 -7 -12 7 87.59 7.80 -7 -12 7 75.19 8.90 7 -12 -7 81.19 6.70 7 -12 -7 71.19 6.10 7 12 -7 70.99 7.10 -7 12 7 78.89 7.60 7 12 -7 71.19 6.60 6 -12 -7 4.10 3.80 -6 -12 7 0.80 4.40 6 -12 -7 0.90 3.80 -6 12 7 10.10 4.90 6 12 -7 8.30 5.20 -6 12 7 11.10 10.10 6 12 -7 0.10 3.40 -5 -12 7 209.38 9.10 5 -12 -7 206.78 9.00 5 -12 -7 230.48 9.40 -5 12 7 211.08 9.00 5 12 -7 215.58 10.10 4 -12 -7 2.30 3.60 -4 -12 7 4.00 4.10 4 -12 -7 5.20 3.70 4 12 -7 3.30 4.70 -4 12 7 3.10 8.10 -4 12 7 2.10 4.10 3 -12 -7 66.39 6.60 -3 -12 7 59.19 8.30 3 -12 -7 50.39 5.50 -3 -12 7 65.79 6.50 3 12 -7 58.49 6.80 -3 12 7 52.99 6.20 2 -12 -7 4.90 4.00 2 -12 -7 -1.00 3.40 -2 -12 7 10.30 4.80 -2 -12 7 12.80 4.40 -2 12 7 14.40 8.10 2 12 -7 4.60 4.40 -2 12 7 6.40 4.30 1 -12 -7 96.29 7.10 -1 -12 7 96.69 7.20 -1 12 7 99.19 7.00 1 12 -7 91.49 7.30 0 -12 7 1.20 4.30 0 -12 -7 4.00 3.50 -1 -12 -7 214.98 8.10 1 -12 7 222.28 9.50 -1 -12 -7 232.58 8.90 1 12 7 225.48 9.50 -1 12 -7 208.98 9.70 -2 -12 -7 7.60 3.90 2 -12 7 8.40 4.50 -2 -12 -7 9.00 3.50 2 12 7 13.40 5.00 -2 12 -7 10.20 4.70 -3 -12 -7 64.89 6.50 3 -12 7 56.29 6.30 -3 -12 -7 64.09 6.40 -3 12 -7 64.09 6.90 3 12 7 58.29 6.20 4 -12 7 -2.30 4.90 -4 -12 -7 2.40 4.10 -4 -12 -7 7.30 3.90 -4 12 -7 -0.40 9.80 -4 12 -7 2.60 4.40 4 12 7 4.90 4.80 -5 -12 -7 19.20 4.10 5 -12 7 28.30 5.20 -5 -12 -7 28.40 5.00 -5 12 -7 28.40 5.50 5 12 7 27.10 5.90 -6 -12 -7 9.30 4.60 -6 -12 -7 8.70 4.40 6 -12 7 0.20 5.10 -6 12 -7 -8.80 8.80 6 12 7 -0.20 4.90 -7 -12 -7 36.50 5.50 -7 -12 -7 38.80 5.50 7 -12 7 37.60 5.50 -7 12 -7 60.59 6.90 7 12 7 42.60 6.10 -8 -12 -7 14.40 4.40 8 -12 7 8.30 5.20 8 12 7 10.90 5.30 8 12 7 7.30 5.80 -8 12 -7 -6.50 9.10 9 -12 7 16.80 5.00 -9 -12 -7 34.70 5.20 9 12 7 29.60 5.50 9 12 7 26.60 5.20 -10 -12 -7 -0.30 4.70 10 -12 7 2.10 5.30 -10 12 -7 -4.90 11.10 10 12 7 -1.30 4.70 10 12 7 0.20 5.40 -11 -12 -7 30.60 6.20 11 -12 7 19.70 5.60 11 12 7 28.00 6.00 12 -12 7 -3.10 5.30 -12 -12 -7 -1.20 4.60 12 12 7 1.30 5.80 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7 -4.50 10.70 12 13 -7 10.00 6.60 11 -13 -7 0.30 5.20 -11 -13 7 0.00 4.60 11 13 -7 1.50 6.20 -11 13 7 7.50 11.00 11 13 -7 5.20 4.90 -10 -13 7 4.00 4.70 10 -13 -7 10.90 4.80 -10 13 7 17.00 10.90 10 13 -7 9.30 5.50 -10 13 7 2.80 5.30 -9 -13 7 15.60 5.40 9 -13 -7 8.90 4.60 9 13 -7 16.20 5.80 -9 13 7 5.00 10.00 -9 13 7 6.10 4.40 9 13 -7 7.20 4.30 -8 -13 7 28.10 6.40 8 -13 -7 27.90 5.40 -8 -13 7 22.60 5.50 -8 13 7 4.60 9.80 -8 13 7 33.80 5.80 8 13 -7 31.90 6.40 8 13 -7 34.70 5.70 -7 -13 7 2.50 5.60 -7 -13 7 17.30 4.90 7 -13 -7 11.70 5.00 -7 13 7 10.30 4.80 7 13 -7 9.90 5.60 -7 13 7 5.80 10.20 6 -13 -7 79.99 6.80 -6 -13 7 78.49 8.20 6 -13 -7 65.99 7.50 -6 -13 7 88.39 8.80 -6 13 7 77.29 7.40 6 13 -7 75.79 8.40 -5 -13 7 22.70 5.00 5 -13 -7 9.10 4.30 5 -13 -7 25.10 5.10 -5 -13 7 20.70 5.70 5 13 -7 14.60 5.60 -5 13 7 17.70 5.10 -5 13 7 5.10 8.90 4 -13 -7 115.09 7.90 4 -13 -7 87.29 6.90 -4 -13 7 114.09 7.80 4 13 -7 129.29 8.80 -4 13 7 123.69 8.80 3 -13 -7 -1.70 3.70 -3 -13 7 11.40 5.10 3 -13 -7 13.00 4.10 -3 13 7 8.80 5.10 3 13 -7 2.40 4.90 2 -13 -7 49.40 5.10 -2 -13 7 63.09 6.50 -2 -13 7 70.29 9.10 2 13 -7 47.80 6.20 -2 13 7 48.10 5.70 -1 -13 7 15.20 5.30 1 -13 -7 15.10 3.90 1 -13 -7 16.10 4.20 -1 13 7 10.40 5.20 1 13 -7 22.80 5.40 1 13 -7 42.10 11.60 0 -13 -7 61.79 6.10 0 -13 -7 62.79 6.40 0 -13 7 58.29 6.10 0 13 7 56.49 6.00 0 13 -7 58.49 6.50 -1 -13 -7 9.40 3.70 -1 -13 -7 14.70 4.20 1 -13 7 9.30 5.30 1 13 7 5.60 5.10 -1 13 -7 41.20 11.70 -1 13 -7 9.20 4.80 -2 -13 -7 65.89 6.80 -2 -13 -7 72.09 7.50 2 -13 7 63.79 7.50 -2 13 -7 76.59 7.60 2 13 7 72.19 7.70 -3 -13 -7 27.30 5.30 -3 -13 -7 23.10 4.20 3 -13 7 38.00 6.20 -3 13 -7 4.50 9.90 -3 13 -7 29.10 5.50 3 13 7 35.00 5.80 4 -13 7 74.19 7.60 -4 -13 -7 72.49 7.00 -4 -13 -7 71.89 7.00 4 13 7 80.69 7.90 -4 13 -7 84.79 8.50 -5 -13 -7 -1.80 3.60 5 -13 7 9.00 5.10 -5 -13 -7 -4.90 4.30 5 13 7 5.90 5.20 -5 13 -7 1.90 4.90 -5 13 -7 -12.70 8.90 -6 -13 -7 47.20 5.80 6 -13 7 41.60 6.40 -6 -13 -7 47.80 5.70 6 13 7 49.00 6.40 -7 -13 -7 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20.00 6.10 -6 14 7 1.10 9.90 -6 14 7 12.80 5.80 5 -14 -7 -7.00 4.40 -5 -14 7 4.20 4.90 -5 -14 7 5.90 5.40 5 -14 -7 -1.10 4.70 -5 14 7 8.20 5.10 5 14 -7 -3.50 5.20 -4 -14 7 4.10 4.80 -4 -14 7 4.40 5.30 4 -14 -7 -0.30 4.40 4 -14 -7 6.60 4.20 -4 14 7 4.40 5.10 4 14 -7 3.00 5.60 -3 -14 7 36.20 6.10 3 -14 -7 29.40 4.80 -3 -14 7 21.20 7.10 -3 14 7 22.60 5.60 3 14 -7 25.10 5.90 -2 -14 7 0.90 4.70 2 -14 -7 -2.40 4.40 -2 14 7 1.60 4.90 2 14 -7 -1.10 5.00 1 -14 -7 20.60 4.50 1 -14 -7 17.70 4.70 -1 -14 7 22.90 6.00 -1 14 7 23.00 5.60 1 14 -7 -4.20 11.00 1 14 -7 20.90 5.80 0 -14 -7 5.20 4.30 0 -14 -7 -2.70 3.90 0 -14 7 3.60 5.50 0 14 7 -1.20 4.80 0 14 -7 -4.40 10.70 0 14 -7 1.50 4.90 -1 -14 -7 75.09 7.00 -1 -14 -7 74.29 7.00 1 -14 7 83.99 9.20 1 14 7 78.19 8.20 -1 14 -7 79.09 9.20 -2 -14 -7 110.69 8.40 2 -14 7 99.09 8.40 -2 -14 -7 101.19 7.60 -2 14 -7 94.39 8.60 2 14 7 92.99 8.50 3 -14 7 17.30 6.10 -3 -14 -7 19.30 4.80 -3 -14 -7 16.40 4.90 -3 14 -7 -5.70 10.90 3 14 7 16.50 5.70 -3 14 -7 21.00 5.70 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5.60 14 -14 7 -2.10 6.80 -14 -14 -7 9.10 6.20 -14 14 -7 -15.60 13.80 14 14 7 -10.30 5.80 -15 -14 -7 -3.70 7.30 15 -14 7 -7.80 6.30 -15 14 -7 10.40 13.40 15 14 7 -4.40 6.80 16 -14 7 -6.50 7.20 -16 -14 -7 -1.20 8.00 -16 14 -7 10.30 16.80 16 14 7 -1.20 10.10 -17 -15 7 16.60 7.70 16 -15 -7 19.30 6.80 -16 -15 7 15.20 7.80 -16 15 7 5.50 12.50 -15 -15 7 3.50 6.10 15 -15 -7 15.60 6.30 -15 15 7 -0.10 12.90 -14 -15 7 8.90 7.10 14 -15 -7 24.30 6.80 -14 15 7 9.40 11.20 14 15 -7 8.80 6.70 -13 -15 7 -1.00 6.40 13 -15 -7 5.40 6.10 -13 15 7 11.30 12.80 13 15 -7 -8.70 6.00 -12 -15 7 7.80 5.90 12 -15 -7 18.50 5.70 12 15 -7 15.30 6.80 -12 15 7 10.40 12.10 11 -15 -7 8.60 5.70 -11 -15 7 13.40 6.50 -11 15 7 4.30 11.50 11 15 -7 6.10 7.10 10 -15 -7 17.90 5.20 -10 -15 7 6.40 5.40 -10 15 7 5.90 10.40 -10 15 7 1.70 4.90 10 15 -7 7.20 6.40 9 -15 -7 3.20 5.20 -9 -15 7 8.40 6.00 9 15 -7 4.80 6.10 -9 15 7 -3.30 5.60 -9 15 7 -4.60 10.40 8 -15 -7 55.99 6.00 -8 -15 7 47.40 7.00 8 15 -7 51.09 7.90 -8 15 7 48.80 6.30 -7 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6.50 -15 13 8 -2.40 12.60 15 13 -8 -9.30 6.20 14 -13 -8 15.10 6.00 -14 -13 8 7.70 6.20 -14 13 8 9.60 12.30 14 13 -8 1.10 6.10 14 13 -8 11.50 6.80 -13 -13 8 -8.80 5.10 13 -13 -8 12.00 6.20 -13 13 8 0.20 11.70 13 13 -8 -0.60 6.50 13 13 -8 5.90 5.80 -12 -13 8 7.20 5.70 12 -13 -8 3.20 5.80 -12 13 8 1.00 11.40 12 13 -8 5.00 5.40 12 13 -8 7.70 6.00 11 -13 -8 -1.50 5.40 -11 -13 8 -3.80 5.00 -11 13 8 9.30 11.60 11 13 -8 11.20 6.50 10 -13 -8 56.39 6.70 -10 -13 8 39.20 5.70 10 13 -8 48.50 7.00 -10 13 8 48.00 6.30 9 -13 -8 1.70 4.40 -9 -13 8 -2.30 5.00 9 13 -8 7.80 5.70 -9 13 8 6.60 4.70 -9 13 8 7.30 10.60 -8 -13 8 8.00 5.20 8 -13 -8 17.40 5.20 -8 13 8 9.30 4.80 -8 13 8 2.90 9.80 8 13 -8 20.80 5.70 7 -13 -8 -0.90 4.70 -7 -13 8 -0.20 5.00 -7 13 8 0.50 9.50 -7 13 8 2.70 5.20 7 13 -8 0.00 5.30 -6 -13 8 28.00 5.20 6 -13 -8 29.30 5.00 -6 13 8 24.40 5.40 6 13 -8 33.30 6.30 5 -13 -8 26.40 5.00 -5 -13 8 29.80 5.30 5 -13 -8 21.80 4.60 -5 13 8 36.50 6.20 5 13 -8 40.60 6.60 -5 13 8 0.20 9.10 4 -13 -8 40.70 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4.30 4.60 -2 -11 9 1.40 4.50 2 -11 -9 8.30 3.90 -2 -11 9 3.40 5.20 2 -11 -9 2.10 2.70 -2 11 9 -1.40 5.80 2 11 -9 6.00 4.40 -2 11 9 7.10 4.30 1 -11 -9 30.10 3.70 1 -11 -9 31.40 4.50 -1 -11 9 40.60 5.40 -1 -11 9 24.90 5.70 1 11 -9 3.20 10.20 1 11 -9 35.30 5.20 -1 11 9 22.10 4.70 0 -11 9 3.10 4.20 0 -11 -9 2.60 3.00 0 -11 -9 3.30 3.60 0 11 -9 4.60 4.30 0 11 9 -3.40 4.10 0 11 -9 12.40 10.30 1 -11 9 5.80 4.40 -1 -11 -9 -4.50 3.50 -1 11 -9 5.30 11.30 1 11 9 0.60 4.40 -1 11 -9 -4.50 4.00 -2 -11 -9 44.20 5.30 -2 -11 -9 50.49 5.40 2 -11 9 34.20 5.40 -2 11 -9 46.00 5.50 2 11 9 48.40 5.80 -3 -11 -9 28.00 4.30 -3 -11 -9 27.50 4.90 3 -11 9 28.20 5.50 -3 11 -9 2.10 11.10 -3 11 -9 20.30 5.10 3 11 9 16.80 5.00 -4 -11 -9 18.30 5.20 -4 -11 -9 29.10 4.00 4 -11 9 28.10 5.20 4 11 9 27.60 5.30 -4 11 -9 6.10 10.70 -4 11 -9 25.70 4.80 5 -11 9 5.00 4.70 -5 -11 -9 9.20 4.10 -5 -11 -9 7.50 4.70 -5 11 -9 -0.60 9.20 5 11 9 5.50 4.80 -5 11 -9 11.50 4.80 -6 -11 -9 24.50 4.40 -6 -11 -9 28.50 5.40 6 -11 9 23.50 5.90 6 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4.00 4.00 3 5 -10 2.60 3.00 3 5 -10 4.60 2.00 -3 5 10 0.20 3.60 2 -5 -10 46.10 2.40 -2 -5 10 39.60 5.90 2 -5 -10 48.40 4.50 -2 -5 10 44.70 4.40 2 -5 -10 45.30 4.50 -2 5 10 45.80 5.40 2 5 -10 46.20 5.00 2 5 -10 47.00 3.00 -1 -5 10 55.89 6.20 -1 -5 10 53.19 4.20 1 -5 -10 57.39 2.90 1 -5 -10 53.19 5.10 1 -5 -10 60.69 4.70 1 5 -10 61.49 2.90 -1 5 10 59.09 5.10 1 5 -10 55.39 4.60 -1 5 10 59.69 4.90 0 -5 -10 249.48 6.60 0 -5 10 236.98 7.60 0 -5 -10 241.18 8.10 0 5 -10 253.67 8.10 0 5 -10 246.18 6.20 0 5 10 243.48 8.50 0 5 10 255.67 8.30 1 -5 10 2.00 2.40 -1 -5 -10 2.00 1.90 -1 -5 -10 4.40 3.10 -1 5 -10 4.00 7.80 -1 5 -10 -0.50 1.30 1 5 10 0.70 2.70 1 5 10 1.70 3.00 -1 5 -10 -1.00 2.60 -2 -5 -10 85.79 4.40 2 -5 10 79.29 5.10 -2 -5 -10 86.49 5.40 -2 5 -10 89.29 4.90 2 5 10 89.19 5.40 -2 5 -10 81.99 3.10 2 5 10 90.69 5.30 -3 -5 -10 74.39 5.90 3 -5 10 78.69 3.00 3 -5 10 89.69 5.40 3 5 10 75.99 5.50 -3 5 -10 73.99 4.60 3 5 10 76.39 5.20 4 -5 10 35.90 2.70 4 -5 10 38.20 3.90 -4 -5 -10 35.70 4.10 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12 8 -10 15.90 4.80 -12 8 10 -8.20 8.20 12 8 -10 15.50 5.40 11 -8 -10 70.39 7.30 -11 -8 10 72.49 6.60 11 8 -10 55.39 6.60 -11 8 10 65.89 6.60 11 8 -10 67.79 6.90 10 -8 -10 -3.60 4.30 -10 -8 10 2.50 6.70 -10 -8 10 -1.60 3.50 -10 8 10 7.10 4.60 10 8 -10 -4.40 3.60 -10 8 10 3.80 7.60 10 8 -10 4.80 4.40 -9 -8 10 24.70 7.00 -9 -8 10 17.60 4.10 9 -8 -10 16.20 5.30 -9 8 10 1.80 7.90 9 8 -10 23.50 5.00 -9 8 10 18.80 4.70 8 -8 -10 2.30 4.20 -8 -8 10 1.10 5.20 -8 -8 10 3.00 3.60 8 8 -10 2.10 4.30 -8 8 10 -5.40 7.50 8 8 -10 -1.30 3.70 -8 8 10 -1.30 4.10 7 -8 -10 165.78 8.00 -7 -8 10 167.48 7.50 -7 -8 10 143.29 9.60 -7 8 10 156.28 7.50 7 8 -10 169.18 8.20 7 8 -10 157.58 7.60 -6 -8 10 9.10 3.50 -6 -8 10 6.60 5.10 6 -8 -10 3.60 3.70 -6 8 10 7.10 3.90 6 8 -10 8.60 4.20 6 8 -10 4.30 3.10 -6 8 10 2.80 6.50 -5 -8 10 98.19 8.30 5 -8 -10 85.09 6.20 -5 -8 10 94.79 6.40 -5 8 10 87.09 6.80 5 8 -10 81.79 5.00 5 8 -10 90.19 6.70 -4 -8 10 1.20 5.20 4 -8 -10 -4.30 3.00 -4 -8 10 -2.30 3.30 -4 8 10 7.10 5.50 4 8 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25.10 5.80 9 -14 -10 19.20 5.60 -9 14 10 14.70 11.30 9 14 -10 22.50 6.90 -9 14 10 24.40 6.10 -8 -14 10 -1.30 6.10 -8 -14 10 0.00 5.30 8 -14 -10 -8.90 4.70 8 14 -10 5.20 6.20 -8 14 10 4.80 5.50 7 -14 -10 8.00 5.40 -7 -14 10 1.70 5.30 -7 -14 10 -1.60 6.00 -7 14 10 -9.20 5.80 7 14 -10 3.70 6.00 -6 -14 10 4.20 5.20 -6 -14 10 10.70 5.70 6 -14 -10 9.80 5.40 6 14 -10 0.60 6.30 -6 14 10 -4.80 5.90 5 -14 -10 67.59 7.40 -5 -14 10 54.69 7.80 -5 -14 10 70.99 7.70 5 14 -10 55.39 7.40 -5 14 10 61.89 7.00 -4 -14 10 33.60 6.60 -4 -14 10 39.90 5.90 4 -14 -10 37.90 6.10 -4 14 10 42.40 6.30 4 14 -10 29.40 6.30 3 -14 -10 114.99 9.00 -3 -14 10 105.29 9.20 -3 -14 10 113.99 9.50 3 14 -10 106.99 9.20 -3 14 10 108.29 8.70 -2 -14 10 11.30 6.30 2 -14 -10 3.40 4.70 -2 -14 10 8.10 5.80 -2 14 10 8.70 5.30 2 14 -10 7.10 5.50 1 -14 -10 78.79 6.50 1 -14 -10 61.39 6.50 -1 -14 10 55.79 6.70 -1 -14 10 53.19 7.80 -1 14 10 55.59 6.70 1 14 -10 58.29 7.50 0 -14 -10 10.40 6.50 0 -14 10 15.30 6.00 0 -14 -10 -2.60 4.30 0 14 10 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6 -16 -10 6.90 5.30 -6 -16 10 8.30 6.50 6 16 -10 12.80 6.90 -6 16 10 8.10 6.20 5 -16 -10 15.90 5.50 -5 -16 10 29.30 6.90 -5 16 10 7.10 6.20 5 16 -10 13.40 7.40 -4 -16 10 5.10 6.10 4 -16 -10 0.60 4.90 -4 -16 10 -0.90 6.30 -4 16 10 0.70 5.70 4 16 -10 7.00 6.50 -3 -16 10 57.19 8.30 -3 -16 10 81.79 8.80 3 -16 -10 53.79 6.60 -3 16 10 47.30 7.20 3 16 -10 56.39 7.70 -2 -16 10 -5.50 6.10 -2 -16 10 8.10 6.30 2 -16 -10 2.40 5.40 2 16 -10 3.60 6.00 -2 16 10 4.10 5.70 -1 -16 10 88.89 8.60 1 -16 -10 63.69 7.20 -1 -16 10 70.29 10.00 1 16 -10 69.59 8.30 -1 16 10 72.39 7.80 0 -16 10 1.30 6.60 0 -16 -10 11.50 5.80 0 16 10 1.90 6.70 0 16 -10 2.40 11.90 0 16 -10 12.50 6.40 -1 -16 -10 9.20 4.40 1 -16 10 10.30 6.10 -1 -16 -10 5.40 5.20 -1 16 -10 -1.60 5.90 -1 16 -10 7.80 10.70 1 16 10 19.00 6.40 -2 -16 -10 1.80 4.30 2 -16 10 0.40 6.70 -2 -16 -10 5.50 5.20 -2 16 -10 -0.10 6.60 -2 16 -10 -11.10 11.60 2 16 10 -0.20 6.20 3 -16 10 9.30 6.30 -3 -16 -10 16.30 5.60 -3 -16 -10 12.70 4.90 -3 16 -10 19.50 6.40 3 16 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1.30 12.90 18 8 -12 -3.40 8.50 17 -8 -12 22.40 6.80 -17 -8 12 -3.30 10.70 17 8 -12 17.40 8.00 -17 8 12 8.10 13.50 -16 -8 12 6.40 10.10 16 -8 -12 15.60 7.00 -16 8 12 -3.80 12.10 16 8 -12 7.70 7.30 -15 -8 12 0.40 8.10 15 -8 -12 4.00 5.80 15 8 -12 1.10 5.80 -15 8 12 26.00 12.20 14 -8 -12 -2.10 5.30 -14 -8 12 1.60 7.60 -14 8 12 5.20 10.60 14 8 -12 7.30 5.00 14 8 -12 -4.50 5.90 13 -8 -12 26.60 6.10 -13 8 12 7.30 10.40 13 8 -12 21.70 6.30 13 8 -12 28.60 6.20 12 -8 -12 26.30 6.20 -12 -8 12 -9.60 8.30 -12 8 12 13.70 5.30 -12 8 12 -7.30 9.00 12 8 -12 15.80 5.50 12 8 -12 14.00 5.80 11 -8 -12 33.40 5.90 -11 8 12 37.10 5.70 11 8 -12 30.50 5.70 11 8 -12 44.40 6.40 10 -8 -12 67.29 7.10 -10 -8 12 64.19 8.80 10 8 -12 70.89 7.40 -10 8 12 61.79 6.90 9 -8 -12 59.39 6.70 -9 -8 12 74.79 10.60 9 8 -12 53.19 6.10 -9 8 12 66.29 6.20 8 -8 -12 4.70 4.40 -8 -8 12 6.30 6.10 8 8 -12 4.90 4.30 -8 8 12 16.50 4.80 8 8 -12 13.80 5.00 -8 8 12 7.50 8.10 7 -8 -12 65.49 6.60 -7 -8 12 60.29 8.90 -7 -8 12 68.79 6.10 -7 8 12 68.59 6.90 7 8 -12 63.39 6.40 -6 -8 12 5.40 3.60 -6 -8 12 7.10 5.80 6 -8 -12 4.20 4.00 -6 8 12 0.50 7.00 -6 8 12 5.00 4.30 6 8 -12 0.40 4.50 -5 -8 12 -0.70 3.70 5 -8 -12 2.90 3.90 -5 -8 12 6.90 6.10 5 8 -12 6.70 4.50 -5 8 12 1.10 4.10 -5 8 12 10.80 6.60 4 -8 -12 57.79 6.10 -4 -8 12 63.79 8.30 -4 -8 12 68.69 6.20 -4 8 12 59.19 6.20 4 8 -12 69.79 7.30 -4 8 12 71.89 9.10 -3 -8 12 17.80 6.40 3 -8 -12 14.90 4.20 -3 -8 12 23.20 4.30 -3 8 12 19.50 4.50 3 8 -12 14.30 4.10 -3 8 12 0.40 5.80 2 -8 -12 59.09 6.00 -2 -8 12 76.79 6.40 -2 -8 12 62.59 7.90 2 8 -12 56.79 6.00 -2 8 12 61.19 6.10 -1 -8 12 71.39 6.70 -1 -8 12 54.49 7.70 1 -8 -12 65.49 6.20 -1 8 12 70.99 7.20 -1 8 12 65.69 6.40 1 8 -12 60.59 6.00 0 -8 12 168.78 8.40 0 -8 -12 141.19 8.30 0 -8 12 149.39 10.90 0 -8 -12 158.88 6.00 0 8 -12 146.39 8.20 0 8 12 165.98 8.20 0 8 12 163.28 8.10 1 -8 12 10.00 4.50 -1 -8 -12 12.30 3.10 -1 -8 -12 11.60 4.00 -1 8 -12 12.10 4.00 1 8 12 18.10 4.10 1 8 12 13.40 4.50 2 -8 12 111.49 7.80 -2 -8 -12 95.89 7.70 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9.10 8 12 -12 9.10 5.90 7 -12 -12 19.20 5.40 -7 -12 12 22.20 6.80 -7 -12 12 17.80 5.00 7 12 -12 20.30 6.10 -7 12 12 23.20 5.80 -7 12 12 7.70 8.40 6 -12 -12 1.50 4.70 -6 -12 12 6.60 6.10 -6 -12 12 5.00 4.70 -6 12 12 10.10 5.30 6 12 -12 4.90 5.40 -6 12 12 -8.90 11.90 5 -12 -12 6.50 5.00 -5 -12 12 11.60 4.90 -5 -12 12 7.80 6.30 -5 12 12 7.80 5.80 5 12 -12 18.50 5.90 -4 -12 12 8.30 6.00 4 -12 -12 11.00 4.80 -4 -12 12 9.70 5.10 -4 12 12 9.50 5.10 4 12 -12 11.60 5.40 3 -12 -12 24.30 5.30 -3 -12 12 28.10 5.70 -3 -12 12 22.80 6.60 -3 12 12 35.50 5.80 3 12 -12 24.60 6.20 -2 -12 12 -5.90 5.30 -2 -12 12 2.10 5.20 2 -12 -12 4.60 4.90 -2 12 12 5.10 4.90 2 12 -12 7.00 5.00 -1 -12 12 6.80 5.90 -1 -12 12 18.70 5.70 1 -12 -12 2.60 4.60 -1 12 12 1.00 5.00 1 12 -12 10.10 5.20 0 -12 12 10.40 6.10 0 -12 12 3.50 5.50 0 -12 -12 0.20 4.90 0 12 12 6.00 5.10 0 12 -12 15.80 12.70 0 12 -12 1.20 4.80 -1 -12 -12 4.00 5.40 -1 -12 -12 10.20 4.30 1 -12 12 4.10 5.80 -1 12 -12 -8.70 10.60 -1 12 -12 4.40 5.80 1 12 12 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12 8.40 6.70 -11 -12 -12 3.90 5.40 11 12 12 -9.40 6.40 -11 12 -12 -0.10 14.00 -12 -12 -12 5.50 5.10 12 -12 12 0.80 6.80 -12 12 -12 -9.00 13.60 12 12 12 5.80 8.20 -13 -12 -12 7.50 6.20 13 -12 12 -5.90 7.10 -13 12 -12 8.00 15.10 13 12 12 -1.00 8.30 -14 -12 -12 -3.40 6.10 14 -12 12 -8.30 8.50 14 12 12 0.50 8.80 -14 12 -12 2.20 14.90 -15 -12 -12 6.00 9.80 16 -13 -12 22.20 7.40 -16 13 12 -10.00 13.50 15 -13 -12 -15.00 5.90 -15 13 12 5.30 14.10 14 -13 -12 15.10 6.70 14 13 -12 11.70 7.80 -14 13 12 -3.30 13.60 13 -13 -12 5.90 6.20 13 13 -12 -0.90 6.40 -13 13 12 8.20 11.50 -12 -13 12 -13.70 8.80 12 -13 -12 14.70 6.20 12 13 -12 5.10 6.50 -12 13 12 0.10 11.40 11 -13 -12 0.10 6.30 -11 -13 12 -2.80 8.70 11 13 -12 -6.20 7.00 -11 13 12 1.60 6.00 -11 13 12 3.20 11.40 10 -13 -12 17.90 6.70 -10 -13 12 2.70 7.60 10 13 -12 7.10 6.50 -10 13 12 14.90 11.20 -10 13 12 5.40 6.30 -9 -13 12 5.40 5.30 9 -13 -12 8.60 5.70 -9 -13 12 13.60 6.80 -9 13 12 -4.70 9.30 9 13 -12 10.60 6.40 -9 13 12 -0.10 6.10 8 -13 -12 38.40 6.80 -8 -13 12 21.40 7.80 -8 -13 12 21.30 5.70 8 13 -12 28.90 7.00 -8 13 12 23.20 6.00 7 -13 -12 11.30 5.30 -7 -13 12 8.20 7.30 -7 -13 12 13.30 5.10 7 13 -12 16.90 6.30 -7 13 12 11.20 6.30 6 -13 -12 10.20 5.90 -6 -13 12 12.70 7.40 -6 -13 12 23.40 5.60 6 13 -12 12.20 6.00 -6 13 12 22.00 6.60 -5 -13 12 25.90 5.60 5 -13 -12 30.10 5.60 -5 -13 12 23.30 7.60 5 13 -12 23.40 6.40 -5 13 12 22.00 5.80 4 -13 -12 8.00 4.90 -4 -13 12 17.90 4.90 -4 -13 12 2.70 6.60 4 13 -12 7.00 5.50 -4 13 12 8.60 5.80 3 -13 -12 3.80 4.80 -3 -13 12 12.60 5.00 -3 -13 12 2.80 5.80 -3 13 12 13.40 5.80 3 13 -12 12.70 6.10 -2 -13 12 0.50 6.40 -2 -13 12 -4.60 5.30 2 -13 -12 -5.10 4.50 2 13 -12 6.10 5.30 -2 13 12 -5.80 4.70 -1 -13 12 12.50 6.20 -1 -13 12 27.60 5.70 1 -13 -12 16.10 5.00 -1 13 12 16.70 5.60 1 13 -12 32.50 6.80 0 -13 12 29.80 5.80 0 -13 -12 31.70 5.70 0 -13 12 25.70 6.80 0 13 -12 4.60 11.00 0 13 12 24.50 6.00 0 13 -12 31.80 6.20 1 -13 12 3.40 5.90 -1 -13 -12 9.30 5.50 -1 13 -12 5.60 5.30 -1 13 -12 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14 22.90 5.20 3 9 -14 32.70 5.50 -2 -9 14 3.80 4.50 -2 -9 14 -0.50 5.70 2 -9 -14 7.30 4.30 -2 9 14 3.00 5.80 2 9 -14 3.70 4.40 -2 9 14 1.70 4.80 -1 -9 14 58.99 8.60 1 -9 -14 46.30 5.70 -1 -9 14 65.29 7.40 1 9 -14 65.89 7.20 -1 9 14 65.09 7.40 0 -9 14 6.60 5.00 0 -9 14 5.60 6.00 0 -9 -14 -0.20 4.20 0 9 14 0.10 4.80 0 9 -14 6.90 5.20 -1 -9 -14 114.49 8.70 1 -9 14 111.49 8.60 1 9 14 115.49 8.20 -1 9 -14 106.79 8.00 2 -9 14 21.10 5.50 -2 -9 -14 11.90 4.70 -2 9 -14 7.80 12.70 -2 9 -14 13.90 4.50 2 9 14 0.30 4.90 -3 -9 -14 27.60 5.80 -3 -9 -14 40.50 5.40 3 -9 14 36.60 6.10 3 9 14 33.90 5.80 -3 9 -14 1.50 10.90 -3 9 -14 35.50 5.20 4 -9 14 -0.10 5.40 -4 -9 -14 2.40 4.40 -4 9 -14 7.60 4.10 4 9 14 2.30 4.80 -4 9 -14 0.40 10.70 5 -9 14 70.89 6.80 -5 -9 -14 64.09 7.40 -5 -9 -14 71.19 6.40 5 9 14 65.69 7.10 -5 9 -14 69.79 7.00 -6 -9 -14 15.50 5.20 6 -9 14 27.60 6.70 -6 -9 -14 21.20 4.70 -6 9 -14 4.70 11.80 6 9 14 27.40 5.60 -7 -9 -14 15.10 5.90 7 -9 14 22.00 6.80 -7 -9 -14 16.30 4.50 -7 9 -14 -3.50 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-3.10 6.70 1 -5 23 5.50 10.60 1 5 23 4.00 6.90 -1 5 -23 -6.10 7.00 2 -5 23 -0.60 12.00 2 5 23 -7.70 7.50 -2 5 -23 17.00 6.70 3 -5 23 -10.50 10.50 3 5 23 -1.10 7.70 -3 5 -23 -5.90 6.80 4 -5 23 -6.50 10.50 4 5 23 9.70 7.70 5 -5 23 -6.50 12.50 5 5 23 -1.40 7.70 6 -5 23 -6.40 11.10 8 -6 -23 0.30 9.10 8 -6 -23 23.90 9.30 -8 6 23 -4.40 12.70 -8 6 23 -11.90 11.00 7 -6 -23 -2.80 7.80 7 -6 -23 -10.40 7.90 -7 -6 23 -1.50 11.60 -7 6 23 -1.80 9.50 -7 6 23 -6.90 9.70 7 6 -23 -0.30 7.20 6 -6 -23 -15.90 6.50 -6 -6 23 -4.80 10.10 6 -6 -23 3.60 7.70 6 6 -23 6.30 7.60 -6 6 23 9.70 8.30 -6 6 23 0.70 9.60 5 -6 -23 6.50 7.60 5 -6 -23 0.00 6.80 -5 -6 23 0.40 11.40 -5 6 23 7.50 7.70 5 6 -23 4.20 7.30 4 -6 -23 13.40 7.30 -4 -6 23 -3.50 10.50 -4 6 23 -10.00 6.80 4 6 -23 -5.60 7.50 -3 -6 23 -0.60 10.20 3 -6 -23 16.90 7.20 3 6 -23 4.20 6.80 -3 6 23 -0.90 6.90 2 -6 -23 0.50 6.80 -2 -6 23 -2.30 11.60 2 6 -23 6.20 6.60 -2 6 23 -1.60 7.80 -1 -6 23 -2.80 11.70 1 -6 -23 11.20 7.00 1 6 -23 4.30 6.80 -1 6 23 5.90 7.20 0 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-7 -23 0.00 6.30 -1 7 -23 7.30 6.80 1 7 23 1.40 7.10 2 -7 23 12.60 11.30 -2 -7 -23 3.20 7.30 -2 7 -23 6.30 7.80 2 7 23 9.00 7.30 3 -7 23 -2.90 12.30 -3 -7 -23 5.00 7.50 -3 7 -23 8.00 6.90 3 7 23 6.10 8.30 4 -7 23 -2.60 14.10 4 7 23 4.80 8.20 5 7 23 -6.50 6.60 7 -8 -23 3.20 8.30 6 -8 -23 2.50 8.80 5 -8 -23 14.30 7.80 -5 -8 23 -7.30 10.90 -5 8 23 15.40 10.00 5 8 -23 4.10 9.20 -4 -8 23 -9.70 11.80 4 -8 -23 13.40 8.70 4 8 -23 0.20 8.00 -4 8 23 6.00 7.80 3 -8 -23 9.20 7.20 -3 -8 23 -3.10 11.50 3 8 -23 6.90 7.80 -3 8 23 12.70 7.60 2 -8 -23 1.20 6.80 -2 -8 23 -13.00 10.00 -2 8 23 -3.30 8.10 2 8 -23 6.50 8.30 1 -8 -23 -2.20 7.60 -1 -8 23 -3.10 10.60 1 8 -23 7.50 7.90 -1 8 23 -4.40 7.20 0 -8 -23 11.60 7.80 0 -8 23 12.10 12.30 0 8 23 -1.10 7.10 0 8 -23 10.10 8.60 1 -8 23 -1.70 12.40 -1 -8 -23 4.50 7.00 -1 8 -23 2.20 8.20 1 8 23 1.90 7.30 -2 -8 -23 1.00 7.70 2 -8 23 7.10 11.50 2 8 23 3.90 8.30 -2 8 -23 4.30 8.10 3 -8 23 -5.40 16.30 -3 -8 -23 7.30 7.20 3 8 23 16.40 8.60 -3 8 -23 4.00 7.00 4 8 23 0.40 8.30 5 -9 -23 2.10 9.40 4 -9 -23 14.60 8.10 -4 -9 23 -14.00 16.80 4 9 -23 12.70 10.80 -3 -9 23 -2.20 13.40 3 -9 -23 9.50 8.60 -3 9 23 -2.60 7.40 3 9 -23 7.10 8.50 2 -9 -23 3.10 7.40 -2 -9 23 -1.50 12.00 2 9 -23 10.80 8.50 -2 9 23 -1.60 7.40 1 -9 -23 0.90 7.40 -1 -9 23 -0.80 13.00 1 9 -23 -0.30 7.80 -1 9 23 3.40 7.50 0 -9 -23 6.60 7.50 0 -9 23 16.70 14.20 0 9 23 13.10 7.90 0 9 -23 16.00 8.40 -1 -9 -23 7.30 8.80 -1 9 -23 19.40 9.10 1 9 23 4.10 7.30 -2 -9 -23 13.00 8.80 -2 9 -23 6.50 7.90 2 9 23 5.90 8.50 3 9 23 -6.20 8.40 -3 9 -23 6.00 8.60 3 -10 -23 10.20 9.40 2 -10 -23 -1.40 8.90 2 10 -23 1.90 10.00 1 -10 -23 7.50 8.30 1 10 -23 4.10 8.80 0 -10 -23 5.20 8.10 0 10 -23 21.70 10.00 -1 10 -23 19.00 8.80 -8 0 24 -4.20 10.20 7 0 -24 0.70 9.10 -7 0 24 6.20 10.00 6 0 -24 7.00 7.90 -6 0 24 -6.60 9.20 -5 0 24 13.50 11.30 5 0 -24 14.20 7.80 4 0 -24 3.70 7.30 -4 0 24 -10.60 10.70 3 0 -24 -0.50 7.20 -3 0 24 -5.40 10.50 -2 0 24 -16.10 10.10 2 0 -24 0.00 7.30 1 0 -24 11.30 8.10 -1 0 24 -12.90 10.80 0 0 24 -3.50 11.10 0 0 -24 -13.40 6.30 1 0 24 -6.60 11.40 -1 0 -24 13.00 8.30 2 0 24 -9.60 10.10 -2 0 -24 13.00 7.50 -3 0 -24 13.90 7.90 3 0 24 7.00 12.10 4 0 24 -9.00 11.30 -4 0 -24 -11.80 6.60 -8 -1 24 22.40 16.90 -8 1 24 5.10 10.70 -7 -1 24 -8.00 10.80 7 -1 -24 1.50 8.40 7 1 -24 11.10 8.70 -7 1 24 -4.60 10.90 6 -1 -24 -1.40 7.10 -6 -1 24 2.60 9.90 6 1 -24 5.60 7.30 -6 1 24 -9.20 10.50 5 -1 -24 5.90 7.50 -5 -1 24 1.50 10.40 5 1 -24 -2.70 8.20 -5 1 24 -5.80 10.40 4 -1 -24 3.70 7.10 -4 -1 24 -16.10 9.50 4 1 -24 -2.80 7.10 -4 1 24 3.80 10.60 -3 -1 24 -12.20 10.70 3 -1 -24 -9.20 6.70 3 1 -24 8.90 7.50 -3 1 24 -10.80 10.40 -2 -1 24 -2.00 11.70 2 -1 -24 2.90 8.00 2 1 -24 -2.90 6.80 -2 1 24 6.30 10.50 1 -1 -24 -6.70 6.80 -1 -1 24 -0.70 11.60 1 1 -24 6.70 7.20 -1 1 24 -9.10 10.90 0 -1 24 0.40 11.50 0 -1 -24 7.60 7.30 0 1 24 -5.10 11.20 0 1 -24 -3.60 7.60 -1 -1 -24 -2.30 7.00 1 -1 24 13.70 10.90 1 1 24 -10.40 10.70 -1 1 -24 2.70 7.00 2 -1 24 -5.40 11.40 -2 -1 -24 3.60 7.80 2 1 24 -7.80 9.90 -2 1 -24 -1.30 6.80 -3 -1 -24 -2.40 7.80 3 -1 24 1.50 10.40 3 1 24 0.90 11.40 -3 1 -24 3.20 6.90 4 -1 24 21.20 12.90 -4 -1 -24 -9.00 7.50 -4 1 -24 2.10 8.10 -8 2 24 -0.40 12.70 -7 -2 24 -2.70 10.10 -7 2 24 -12.90 10.90 -6 -2 24 4.40 10.10 6 -2 -24 2.90 7.30 6 2 -24 13.60 8.00 -6 2 24 10.00 11.00 -5 -2 24 -1.50 11.60 5 -2 -24 2.60 7.30 5 2 -24 4.50 7.80 -5 2 24 -8.20 10.50 -4 -2 24 -0.80 11.30 4 -2 -24 4.60 7.40 -4 2 24 -7.60 10.10 4 2 -24 4.60 7.40 3 -2 -24 -2.70 7.40 -3 -2 24 7.30 11.20 3 2 -24 9.40 8.30 -3 2 24 5.00 10.70 -2 -2 24 2.60 10.60 2 -2 -24 5.60 8.40 2 2 -24 -0.80 7.10 -2 2 24 -3.80 10.40 1 -2 -24 -10.70 7.00 -1 -2 24 -1.70 10.10 -1 2 24 -0.10 10.30 1 2 -24 6.20 7.10 0 -2 -24 5.20 7.30 0 -2 24 -4.30 11.50 0 2 24 -2.30 10.70 0 2 -24 1.70 7.00 1 -2 24 -3.30 12.00 -1 -2 -24 -5.40 7.00 1 2 24 -11.40 10.90 -1 2 -24 7.20 7.10 2 -2 24 -3.90 10.50 -2 -2 -24 4.00 8.20 -2 2 -24 0.50 7.70 -3 -2 -24 -7.10 7.90 3 -2 24 3.10 12.50 -3 2 -24 -0.10 8.00 4 -2 24 -4.60 12.30 -4 -2 -24 -0.90 8.00 4 2 24 9.60 7.70 -7 -3 24 -0.20 11.40 -7 3 24 -5.20 10.40 -6 -3 24 2.30 11.50 6 -3 -24 8.20 8.50 -6 3 24 2.10 9.40 6 3 -24 12.50 8.00 5 -3 -24 -3.60 7.60 -5 -3 24 -8.10 11.30 -5 3 24 -1.70 8.80 5 3 -24 7.00 7.90 -4 -3 24 7.40 10.60 4 -3 -24 5.00 7.70 -4 3 24 3.30 9.10 4 3 -24 5.80 7.40 3 -3 -24 -12.30 7.30 -3 -3 24 -6.10 10.20 -3 3 24 4.20 9.00 3 3 -24 5.30 7.50 -2 -3 24 2.00 10.90 2 -3 -24 5.40 7.40 2 3 -24 8.80 7.20 -2 3 24 1.70 8.90 1 -3 -24 -4.80 7.10 -1 -3 24 0.50 10.50 1 3 -24 -1.20 7.30 -1 3 24 -7.40 8.60 0 -3 24 -3.00 10.70 0 -3 -24 10.30 8.40 0 3 -24 11.10 8.30 -1 -3 -24 -6.50 7.00 1 -3 24 -7.30 12.00 -1 3 -24 10.10 8.00 -2 -3 -24 8.60 8.30 2 -3 24 8.30 11.00 2 3 24 11.50 6.80 -2 3 -24 4.40 7.00 3 -3 24 -4.10 12.40 -3 3 -24 1.30 7.00 3 3 24 2.20 6.70 4 -3 24 -2.00 12.20 4 3 24 0.40 6.60 -7 4 24 -13.50 11.90 -6 -4 24 -10.30 13.30 -6 4 24 -9.50 10.80 5 -4 -24 1.70 7.90 -5 -4 24 -8.80 11.60 5 4 -24 2.00 9.00 -5 4 24 5.40 10.30 4 -4 -24 -0.50 7.50 -4 -4 24 -3.40 10.40 4 4 -24 4.50 7.70 -4 4 24 -3.10 9.80 -3 -4 24 7.10 11.00 3 -4 -24 5.50 7.60 3 4 -24 2.60 7.60 -3 4 24 2.50 10.10 -2 -4 24 -19.40 10.10 2 -4 -24 5.50 7.60 2 4 -24 1.80 7.30 -1 -4 24 -5.40 10.40 1 -4 -24 -5.70 8.10 1 4 -24 5.50 8.40 0 -4 -24 -10.90 7.90 0 -4 24 -3.90 12.30 0 4 24 -0.40 7.30 0 4 -24 4.20 7.30 1 -4 24 -4.20 12.20 -1 4 -24 1.90 7.00 1 4 24 9.80 8.10 2 -4 24 -7.50 10.70 -2 4 -24 2.50 7.90 2 4 24 -4.70 6.70 3 -4 24 -0.90 11.10 -3 4 -24 -4.30 8.10 3 4 24 3.70 6.90 4 4 24 5.10 6.90 6 -5 -24 22.30 10.20 -6 5 24 -6.20 11.50 -5 -5 24 2.20 11.60 5 5 -24 -17.20 15.10 -5 5 24 1.30 10.60 4 -5 -24 3.20 8.80 -4 -5 24 -1.30 12.00 4 5 -24 3.10 8.10 -3 -5 24 -15.10 11.80 3 -5 -24 -3.60 8.50 3 5 -24 2.20 8.00 -3 5 24 3.90 9.30 2 -5 -24 -9.50 7.40 -2 -5 24 9.60 12.80 2 5 -24 0.80 7.80 -2 5 24 0.80 7.10 -1 -5 24 -3.20 12.20 1 5 -24 8.40 7.50 -1 5 24 1.10 8.00 0 -5 24 -0.90 11.00 0 5 -24 8.90 7.60 0 5 24 -12.00 6.50 1 -5 24 -3.40 10.80 -1 5 -24 -1.30 7.30 1 5 24 -2.30 7.80 2 -5 24 -9.50 12.50 -2 5 -24 4.70 8.50 2 5 24 5.30 7.20 3 -5 24 -1.60 14.20 -3 5 -24 4.10 7.30 3 5 24 -3.30 7.00 5 -6 -24 -5.60 7.30 4 -6 -24 15.80 8.50 -4 -6 24 -6.30 16.80 4 6 -24 3.10 9.20 3 -6 -24 9.40 8.10 -3 -6 24 1.80 11.60 -3 6 24 7.80 9.50 3 6 -24 16.00 8.50 -2 -6 24 -19.80 10.10 2 6 -24 3.90 8.00 -2 6 24 5.20 7.40 -1 -6 24 -11.20 11.00 -1 6 24 -0.30 7.30 1 6 -24 5.20 7.70 0 -6 24 -1.30 12.50 0 6 -24 7.90 8.00 0 6 24 -0.80 7.20 1 -6 24 6.00 12.50 -1 6 -24 -1.20 7.80 1 6 24 7.50 8.40 -2 6 -24 5.40 8.60 2 6 24 2.70 7.30 4 -7 -24 13.20 8.90 3 -7 -24 0.10 8.50 2 -7 -24 0.10 8.30 2 7 -24 19.00 8.50 1 -7 -24 -1.60 8.20 -1 7 24 2.60 8.60 1 7 -24 3.10 9.20 0 -7 -24 2.40 7.20 0 7 24 14.30 8.70 0 7 -24 2.30 7.90 -1 7 -24 0.60 8.00 1 7 24 3.90 7.40 -4 0 25 8.90 10.40 -3 0 25 -13.20 10.80 -2 0 25 2.70 11.60 2 0 -25 -0.30 16.00 1 0 -25 4.00 8.40 -1 0 25 8.10 12.30 0 0 -25 -0.60 8.10 0 0 25 21.20 11.50 -1 0 -25 -5.80 8.00 -4 -1 25 -0.90 11.90 -4 1 25 -3.30 9.90 -3 -1 25 -16.10 11.30 -3 1 25 -6.30 10.00 -2 -1 25 3.80 10.40 -2 1 25 0.00 11.20 -1 -1 25 -7.30 10.70 1 -1 -25 10.00 11.00 1 1 -25 3.70 9.30 -1 1 25 3.40 11.40 0 -1 25 10.50 12.70 0 -1 -25 3.90 8.30 0 1 25 -10.00 9.90 0 1 -25 2.80 7.90 -1 -1 -25 0.00 9.30 -1 1 -25 3.80 9.40 -4 -2 25 -19.60 11.50 -4 2 25 -5.00 9.60 -3 -2 25 8.80 12.00 -3 2 25 6.90 10.60 -2 -2 25 -2.40 12.50 -2 2 25 0.80 11.10 1 -2 -25 13.40 10.00 -1 -2 25 -1.90 12.50 1 2 -25 2.90 9.30 -1 2 25 4.70 11.20 0 -2 -25 -0.60 9.50 0 -2 25 -3.10 10.80 0 2 25 -9.40 9.30 0 2 -25 -0.50 8.30 -2 -3 25 1.40 14.30 -2 3 25 -9.40 10.60 -1 -3 25 -14.80 13.50 1 3 -25 7.40 9.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 99021 _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_3e _database_code_depnum_ccdc_archive 'CCDC 2348814' loop_ _audit_author_name _audit_author_address 'Weikang Wu' ;Anhui Normal University China ; _audit_update_record ; 2024-05-29 deposited with the CCDC. 2024-11-12 downloaded from the CCDC. ; _audit_creation_date 2024-04-16 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C60 H87 Gd N6 O Si, 0.5(C6 H14)' _chemical_formula_sum 'C63 H94 Gd N6 O Si' _chemical_formula_weight 1136.78 _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 0.0033 0.0016 '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' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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 triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.6574(12) _cell_length_b 12.7730(14) _cell_length_c 23.381(3) _cell_angle_alpha 102.815(2) _cell_angle_beta 94.392(2) _cell_angle_gamma 94.981(2) _cell_volume 3076.7(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 7237 _cell_measurement_temperature 300 _cell_measurement_theta_max 22.45 _cell_measurement_theta_min 2.21 _shelx_estimated_absorpt_T_max 0.812 _shelx_estimated_absorpt_T_min 0.787 _exptl_absorpt_coefficient_mu 1.140 _exptl_absorpt_correction_T_max 0.812 _exptl_absorpt_correction_T_min 0.787 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.227 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1200 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0515 _diffrn_reflns_av_unetI/netI 0.0992 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.978 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 27147 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.978 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.611 _diffrn_reflns_theta_min 1.644 _diffrn_ambient_temperature 300 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.978 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 8586 _reflns_number_total 13985 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _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 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 1.854 _refine_diff_density_min -1.345 _refine_diff_density_rms 0.101 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1040 _refine_ls_number_reflns 13985 _refine_ls_number_restraints 1587 _refine_ls_R_factor_all 0.1202 _refine_ls_R_factor_gt 0.0691 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+3.0543P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1495 _refine_ls_wR_factor_ref 0.1752 _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 C1A-C1B = C1B-C1C = C1C-C1D = C1D-C1E = C1E-C1F 1.52 with sigma of 0.02 C1A-C1C = C1D-C1F 2.53 with sigma of 0.04 C1B-C1D = C1C-C1E 2.54 with sigma of 0.04 C36A-C35 \\sim C36-C35 with sigma of 0.02 C54-C53 \\sim C54A-C53A \\sim C55-C54 \\sim C55A-C54A \\sim C56A-C55A \\sim C56-C55 with sigma of 0.02 C1A-C1C \\sim C1C-C1E \\sim C1B-C1D \\sim C1D-C1F with sigma of 0.04 N5A-C36A \\sim N5-C36 \\sim N5-C37 \\sim N5A-C37A \\sim N5A-C41A \\sim N5-C41 with sigma of 0.02 N3-C17A \\sim N3-C17 with sigma of 0.02 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F with sigma of 0.02 C38A-C37A \\sim C38-C37 \\sim C39A-C38A \\sim C39-C38 \\sim C40A-C39A \\sim C40-C39 \\sim C41A-C40A ~ C41-C40 with sigma of 0.02 N2-C15A \\sim N2-C15 \\sim N2-C11A \\sim N2-C11 with sigma of 0.02 C15-C14 \\sim C15A-C14A \\sim C14A-C13 \\sim C14-C13 \\sim C13-C12 \\sim C13-C12A \\sim C12A-C11A ~ C12-C11 with sigma of 0.02 O1-C53 \\sim O1-C53A \\sim O1-C56 \\sim O1-C56A with sigma of 0.02 N6-C43 \\sim N6A-C43A with sigma of 0.02 N6-C42 \\sim N6A-C42 with sigma of 0.02 Gd1-N6 \\sim Gd1-N6A with sigma of 0.02 Si1-C60 \\sim Si1-C60A \\sim Si1-C59A \\sim Si1-C59 \\sim Si1-C58A \\sim Si1-C58 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints N6 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim N6A \\sim C42 \\sim Gd1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A N2 \\sim C13 \\sim C11 \\sim C12 \\sim C14 \\sim C15 \\sim C11A \\sim C12A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O1 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C53A \\sim C54A \\sim C55A \\sim C56A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C35 \\sim N5 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim N5A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N3 \\sim C17 \\sim C18 \\sim C19 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C20 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Si1 \\sim C58 \\sim C59 \\sim C60 \\sim C58A \\sim C59A \\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 4. Rigid body (RIGU) restrains C1A, C1B, C1C, C1D, C1E, C1F with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Same fragment restrains {Gd1, C42, N6A, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A} sigma for 1-2: 0.02, 1-3: 0.04 as in {Gd1, C42, N6, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52} {N3, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N3, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26} {C35, N5A, C36A, C37A, C38A, C39A, C40A, C41A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C35, N5, C36, C37, C38, C39, C40, C41} {Si1, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04 as in {Si1, C58, C59, C60} {O1, C53A, C54A, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04 as in {O1, C53, C54, C55, C56} {N2, C13, C11A, C12A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N2, C13, C11, C12, C14, C15} 6. Others Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)= Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=1-FVAR(1) Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)= Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(1) Sof(H35C)=Sof(H35D)=Sof(N5A)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)= Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)= Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(2) Sof(H35A)=Sof(H35B)=Sof(N5)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)= Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)= Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(2) Sof(H13C)=Sof(H13D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)= Sof(H12D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(3) Sof(H13A)=Sof(H13B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)= Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(3) Sof(H42A)=Sof(N6A)=Sof(C43A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)= Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47A)= Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50C)= Sof(H50D)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(4) Sof(H42)=Sof(N6)=Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)= Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)= Sof(H48B)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51)= Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(4) Sof(C17A)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)= Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22C)= Sof(H22D)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)= Sof(H25A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(5) Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)= Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)= Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)= Sof(H26B)=FVAR(5) Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)= Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(6) Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)= Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(6) Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5) C1F(0.5) H1FA(0.5) H1FB(0.5) H1FC(0.5) 7.a Riding coordinates: C1F(H1FA,H1FB,H1FC) 7.b Ternary CH refined with riding coordinates: C47(H47), C49(H49), C51(H51), C21(H21), C23(H23), C25(H25), C47A(H47A), C49A(H49A), C51A(H51A), C21A(H21A), C23A(H23A), C25A(H25A) 7.c Secondary CH2 refined with riding coordinates: C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B), C50(H50A, H50B), C52(H52A,H52B), C57(H57A,H57B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C13(H13A,H13B), C13(H13C,H13D), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C18(H18A,H18B), C19(H19A, H19B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C9(H9A, H9B), C10(H10A,H10B), C35(H35A,H35B), C35(H35C,H35D), C36(H36A,H36B), C37(H37A, H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C, H40D), C41A(H41C,H41D), C44A(H44C,H44D), C45A(H45C,H45D), C46A(H46C,H46D), C48A(H48C,H48D), C50A(H50C,H50D), C52A(H52C,H52D), C11A(H11C,H11D), C12A(H12C, H12D), C14A(H14C,H14D), C15A(H15C,H15D), C18A(H18C,H18D), C19A(H19C,H19D), C20A(H20C,H20D), C22A(H22C,H22D), C24A(H24C,H24D), C26A(H26C,H26D), C53A(H53C, H53D), C54A(H54C,H54D), C55A(H55C,H55D), C56A(H56C,H56D), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB) 7.d Aromatic/amide H refined with riding coordinates: C42(H42), C42(H42A), C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C30(H30), C31(H31), C32(H32), C33(H33) 7.e Idealised Me refined as rotating group: C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C1A(H1AA,H1AB, H1AC), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F) ; _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 Gd1 Gd 0.76944(3) 0.28402(3) 0.24953(2) 0.04807(12) Uani 1 1 d D . . . . C42 C 0.5109(6) 0.3786(5) 0.2224(3) 0.0507(14) Uani 1 1 d D U . . . H42 H 0.450038 0.424557 0.217346 0.061 Uiso 0.714(6) 1 calc R U P A 1 H42A H 0.453035 0.425286 0.214559 0.061 Uiso 0.286(6) 1 calc R U P A 2 N6 N 0.6160(9) 0.4207(7) 0.2519(7) 0.0497(19) Uani 0.714(6) 1 d D U P A 1 C43 C 0.6326(10) 0.5360(7) 0.2804(5) 0.0541(16) Uani 0.714(6) 1 d D U P A 1 C44 C 0.6447(12) 0.5483(8) 0.3466(5) 0.077(2) Uani 0.714(6) 1 d D U P A 1 H44A H 0.708125 0.504165 0.357346 0.092 Uiso 0.714(6) 1 calc R U P A 1 H44B H 0.564650 0.522836 0.358551 0.092 Uiso 0.714(6) 1 calc R U P A 1 C45 C 0.7549(10) 0.5816(8) 0.2612(5) 0.074(2) Uani 0.714(6) 1 d D U P A 1 H45A H 0.744398 0.576928 0.219139 0.089 Uiso 0.714(6) 1 calc R U P A 1 H45B H 0.822296 0.538742 0.269055 0.089 Uiso 0.714(6) 1 calc R U P A 1 C46 C 0.5279(10) 0.6032(7) 0.2650(5) 0.070(2) Uani 0.714(6) 1 d D U P A 1 H46A H 0.448278 0.576066 0.276705 0.084 Uiso 0.714(6) 1 calc R U P A 1 H46B H 0.517796 0.596795 0.222751 0.084 Uiso 0.714(6) 1 calc R U P A 1 C47 C 0.6834(13) 0.6700(9) 0.3802(6) 0.084(2) Uani 0.714(6) 1 d D U P A 1 H47 H 0.694819 0.678051 0.423055 0.101 Uiso 0.714(6) 1 calc R U P A 1 C48 C 0.8063(13) 0.7045(11) 0.3560(6) 0.089(3) Uani 0.714(6) 1 d D U P A 1 H48A H 0.838686 0.776581 0.378080 0.107 Uiso 0.714(6) 1 calc R U P A 1 H48B H 0.868561 0.656265 0.362564 0.107 Uiso 0.714(6) 1 calc R U P A 1 C49 C 0.7932(13) 0.7044(10) 0.2953(7) 0.086(2) Uani 0.714(6) 1 d D U P A 1 H49 H 0.872816 0.732837 0.283192 0.103 Uiso 0.714(6) 1 calc R U P A 1 C50 C 0.6854(13) 0.7639(10) 0.2781(6) 0.081(2) Uani 0.714(6) 1 d D U P A 1 H50A H 0.705862 0.840482 0.295156 0.097 Uiso 0.714(6) 1 calc R U P A 1 H50B H 0.675975 0.753753 0.235541 0.097 Uiso 0.714(6) 1 calc R U P A 1 C51 C 0.5625(12) 0.7265(9) 0.2978(6) 0.075(2) Uani 0.714(6) 1 d D U P A 1 H51 H 0.495894 0.769894 0.288349 0.089 Uiso 0.714(6) 1 calc R U P A 1 C52 C 0.5734(12) 0.7269(10) 0.3619(6) 0.082(2) Uani 0.714(6) 1 d D U P A 1 H52A H 0.495446 0.692048 0.371093 0.098 Uiso 0.714(6) 1 calc R U P A 1 H52B H 0.583663 0.801107 0.384548 0.098 Uiso 0.714(6) 1 calc R U P A 1 Si1 Si 0.7959(3) 0.3177(2) 0.08675(9) 0.0791(7) Uani 1 1 d D U . . . C58 C 0.904(3) 0.367(3) 0.0374(15) 0.093(7) Uani 0.39(4) 1 d D U P B 1 H58A H 0.856016 0.398336 0.010162 0.139 Uiso 0.39(4) 1 calc R U P B 1 H58B H 0.943067 0.307648 0.015941 0.139 Uiso 0.39(4) 1 calc R U P B 1 H58C H 0.967513 0.420470 0.060513 0.139 Uiso 0.39(4) 1 calc R U P B 1 C59 C 0.657(3) 0.400(3) 0.0892(16) 0.096(7) Uani 0.39(4) 1 d D U P B 1 H59A H 0.681782 0.470572 0.113722 0.144 Uiso 0.39(4) 1 calc R U P B 1 H59B H 0.588970 0.364910 0.105116 0.144 Uiso 0.39(4) 1 calc R U P B 1 H59C H 0.629688 0.405580 0.050069 0.144 Uiso 0.39(4) 1 calc R U P B 1 C60 C 0.731(4) 0.1777(15) 0.0478(15) 0.107(7) Uani 0.39(4) 1 d D U P B 1 H60A H 0.710741 0.175073 0.006760 0.160 Uiso 0.39(4) 1 calc R U P B 1 H60B H 0.656481 0.156752 0.064643 0.160 Uiso 0.39(4) 1 calc R U P B 1 H60C H 0.793573 0.129155 0.051874 0.160 Uiso 0.39(4) 1 calc R U P B 1 C57 C 0.8549(7) 0.3269(7) 0.1625(3) 0.072(2) Uani 1 1 d . . . . . H57A H 0.888360 0.402186 0.176156 0.086 Uiso 1 1 calc R U . . . H57B H 0.928774 0.287408 0.158687 0.086 Uiso 1 1 calc R U . . . O1 O 0.8812(5) 0.1231(5) 0.2402(3) 0.0923(17) Uani 1 1 d D U . . . C53 C 0.8876(19) 0.0509(16) 0.2785(9) 0.112(3) Uani 0.548(9) 1 d D U P C 1 H53A H 0.896158 0.091410 0.319201 0.134 Uiso 0.548(9) 1 calc R U P C 1 H53B H 0.810173 0.002151 0.271851 0.134 Uiso 0.548(9) 1 calc R U P C 1 C54 C 0.9903(18) -0.0081(18) 0.2683(10) 0.124(3) Uani 0.548(9) 1 d D U P C 1 H54A H 0.961813 -0.082693 0.249044 0.148 Uiso 0.548(9) 1 calc R U P C 1 H54B H 1.039768 -0.006490 0.305129 0.148 Uiso 0.548(9) 1 calc R U P C 1 C55 C 1.0656(18) 0.0426(17) 0.2304(11) 0.122(3) Uani 0.548(9) 1 d D U P C 1 H55A H 1.147062 0.073617 0.251416 0.146 Uiso 0.548(9) 1 calc R U P C 1 H55B H 1.080025 -0.011034 0.195769 0.146 Uiso 0.548(9) 1 calc R U P C 1 C56 C 1.0014(16) 0.1231(16) 0.2136(10) 0.114(3) Uani 0.548(9) 1 d D U P C 1 H56A H 0.985948 0.108485 0.171051 0.137 Uiso 0.548(9) 1 calc R U P C 1 H56B H 1.051005 0.192779 0.227476 0.137 Uiso 0.548(9) 1 calc R U P C 1 N1 N 1.0832(5) 0.4227(5) 0.3221(2) 0.0586(14) Uani 1 1 d . . . . . N2 N 1.1939(6) 0.6110(5) 0.2287(3) 0.0781(17) Uani 1 1 d D U . . . C13 C 1.2147(10) 0.7228(7) 0.1335(4) 0.106(2) Uani 1 1 d D U . . . H13A H 1.266454 0.733689 0.102534 0.128 Uiso 0.36(5) 1 calc R U P D 1 H13B H 1.144598 0.766200 0.132626 0.128 Uiso 0.36(5) 1 calc R U P D 1 H13C H 1.267671 0.749569 0.106806 0.128 Uiso 0.64(5) 1 calc R U P D 2 H13D H 1.129037 0.739178 0.125006 0.128 Uiso 0.64(5) 1 calc R U P D 2 C11 C 1.107(3) 0.577(3) 0.1743(10) 0.090(4) Uani 0.36(5) 1 d D U P D 1 H11A H 1.029988 0.611647 0.180231 0.108 Uiso 0.36(5) 1 calc R U P D 1 H11B H 1.084526 0.499654 0.166341 0.108 Uiso 0.36(5) 1 calc R U P D 1 C12 C 1.163(5) 0.6050(18) 0.1214(9) 0.097(4) Uani 0.36(5) 1 d D U P D 1 H12A H 1.231076 0.560537 0.110952 0.117 Uiso 0.36(5) 1 calc R U P D 1 H12B H 1.098873 0.589048 0.088191 0.117 Uiso 0.36(5) 1 calc R U P D 1 C14 C 1.293(4) 0.761(3) 0.1923(9) 0.097(4) Uani 0.36(5) 1 d D U P D 1 H14A H 1.311695 0.838583 0.200859 0.117 Uiso 0.36(5) 1 calc R U P D 1 H14B H 1.372506 0.729181 0.190366 0.117 Uiso 0.36(5) 1 calc R U P D 1 C15 C 1.224(4) 0.7293(13) 0.2415(9) 0.091(4) Uani 0.36(5) 1 d D U P D 1 H15A H 1.276935 0.753658 0.278626 0.109 Uiso 0.36(5) 1 calc R U P D 1 H15B H 1.146629 0.763882 0.245130 0.109 Uiso 0.36(5) 1 calc R U P D 1 N3 N 0.7417(5) 0.2658(4) 0.3583(2) 0.0555(13) Uani 1 1 d D U . . . C17 C 0.6270(16) 0.2125(17) 0.3776(10) 0.059(2) Uani 0.34(4) 1 d D U P E 1 C18 C 0.5114(19) 0.260(2) 0.3572(14) 0.063(3) Uani 0.34(4) 1 d D U P E 1 H18A H 0.511222 0.258344 0.315523 0.076 Uiso 0.34(4) 1 calc R U P E 1 H18B H 0.514605 0.335075 0.378309 0.076 Uiso 0.34(4) 1 calc R U P E 1 C19 C 0.618(2) 0.0899(17) 0.3496(13) 0.063(3) Uani 0.34(4) 1 d D U P E 1 H19A H 0.614274 0.078304 0.307020 0.076 Uiso 0.34(4) 1 calc R U P E 1 H19B H 0.692194 0.060362 0.363219 0.076 Uiso 0.34(4) 1 calc R U P E 1 C20 C 0.630(2) 0.225(2) 0.4446(9) 0.064(3) Uani 0.34(4) 1 d D U P E 1 H20A H 0.640061 0.301476 0.463908 0.076 Uiso 0.34(4) 1 calc R U P E 1 H20B H 0.701563 0.192826 0.458573 0.076 Uiso 0.34(4) 1 calc R U P E 1 C21 C 0.386(2) 0.196(2) 0.3683(16) 0.070(3) Uani 0.34(4) 1 d D U P E 1 H21 H 0.311758 0.224658 0.352953 0.084 Uiso 0.34(4) 1 calc R U P E 1 C22 C 0.385(3) 0.078(3) 0.3393(11) 0.072(3) Uani 0.34(4) 1 d D U P E 1 H22A H 0.390817 0.069604 0.297330 0.087 Uiso 0.34(4) 1 calc R U P E 1 H22B H 0.306424 0.038707 0.344571 0.087 Uiso 0.34(4) 1 calc R U P E 1 C23 C 0.498(2) 0.0314(17) 0.3665(13) 0.072(3) Uani 0.34(4) 1 d D U P E 1 H23 H 0.493325 -0.046201 0.349030 0.087 Uiso 0.34(4) 1 calc R U P E 1 C24 C 0.501(3) 0.049(2) 0.4326(13) 0.073(3) Uani 0.34(4) 1 d D U P E 1 H24A H 0.574834 0.020973 0.447786 0.087 Uiso 0.34(4) 1 calc R U P E 1 H24B H 0.426244 0.010889 0.442683 0.087 Uiso 0.34(4) 1 calc R U P E 1 C25 C 0.505(3) 0.171(2) 0.4610(9) 0.069(3) Uani 0.34(4) 1 d D U P E 1 H25 H 0.505925 0.182378 0.503907 0.083 Uiso 0.34(4) 1 calc R U P E 1 C26 C 0.391(3) 0.212(2) 0.4354(15) 0.072(3) Uani 0.34(4) 1 d D U P E 1 H26A H 0.391938 0.288699 0.452984 0.087 Uiso 0.34(4) 1 calc R U P E 1 H26B H 0.314839 0.175313 0.445212 0.087 Uiso 0.34(4) 1 calc R U P E 1 N4 N 0.4922(5) 0.0893(4) 0.1714(3) 0.0616(15) Uani 1 1 d . . . . . C1 C 0.9620(6) 0.3717(6) 0.3195(3) 0.0565(17) Uani 1 1 d . . . . . C2 C 0.9486(7) 0.3603(5) 0.3779(3) 0.0544(16) Uani 1 1 d . . . . . C3 C 1.0665(6) 0.4042(5) 0.4147(3) 0.0548(16) Uani 1 1 d . . . . . C4 C 1.1094(8) 0.4159(6) 0.4738(3) 0.071(2) Uani 1 1 d . . . . . H4 H 1.057371 0.391569 0.499347 0.085 Uiso 1 1 calc R U . . . C5 C 1.2288(9) 0.4637(7) 0.4934(4) 0.083(3) Uani 1 1 d . . . . . H5 H 1.258679 0.470627 0.532652 0.100 Uiso 1 1 calc R U . . . C6 C 1.3068(8) 0.5021(7) 0.4561(4) 0.079(2) Uani 1 1 d . . . . . H6 H 1.387390 0.535466 0.470949 0.094 Uiso 1 1 calc R U . . . C7 C 1.2675(7) 0.4918(6) 0.3979(4) 0.069(2) Uani 1 1 d . . . . . H7 H 1.320349 0.515563 0.372464 0.083 Uiso 1 1 calc R U . . . C8 C 1.1466(6) 0.4448(5) 0.3787(3) 0.0541(16) Uani 1 1 d . . . . . C9 C 1.1378(6) 0.4550(6) 0.2728(3) 0.0619(18) Uani 1 1 d . . . . . H9A H 1.093566 0.411860 0.236243 0.074 Uiso 1 1 calc R U . . . H9B H 1.225797 0.440845 0.273487 0.074 Uiso 1 1 calc R U . . . C10 C 1.1300(7) 0.5725(6) 0.2745(3) 0.070(2) Uani 1 1 d . . . . . H10A H 1.041546 0.584805 0.270407 0.084 Uiso 1 1 calc R U . . . H10B H 1.166899 0.614747 0.312752 0.084 Uiso 1 1 calc R U . . . C16 C 0.8385(7) 0.3083(5) 0.3942(3) 0.0553(16) Uani 1 1 d . . . . . H16 H 0.836505 0.305104 0.433494 0.066 Uiso 1 1 calc R U . . . C27 C 0.5577(7) 0.1846(5) 0.2025(3) 0.0585(17) Uani 1 1 d . . . . . C28 C 0.4797(6) 0.2651(5) 0.1962(3) 0.0533(16) Uani 1 1 d . . . . . C29 C 0.3651(6) 0.2173(6) 0.1589(3) 0.0614(18) Uani 1 1 d . . . . . C30 C 0.2587(7) 0.2553(7) 0.1369(3) 0.078(2) Uani 1 1 d . . . . . H30 H 0.248353 0.328530 0.146134 0.094 Uiso 1 1 calc R U . . . C31 C 0.1676(8) 0.1807(9) 0.1004(4) 0.100(3) Uani 1 1 d . . . . . H31 H 0.095397 0.205123 0.085187 0.120 Uiso 1 1 calc R U . . . C32 C 0.1806(8) 0.0712(8) 0.0859(4) 0.093(3) Uani 1 1 d . . . . . H32 H 0.118114 0.023760 0.060863 0.111 Uiso 1 1 calc R U . . . C33 C 0.2840(8) 0.0328(7) 0.1081(4) 0.085(3) Uani 1 1 d . . . . . H33 H 0.292568 -0.040755 0.099081 0.102 Uiso 1 1 calc R U . . . C34 C 0.3765(7) 0.1056(6) 0.1443(3) 0.0631(19) Uani 1 1 d . . . . . C35 C 0.5397(8) -0.0147(6) 0.1640(4) 0.076(2) Uani 1 1 d D U . . . H35A H 0.469395 -0.070161 0.160279 0.092 Uiso 0.766(9) 1 calc R U P F 1 H35B H 0.595251 -0.015847 0.198615 0.092 Uiso 0.766(9) 1 calc R U P F 1 H35C H 0.474584 -0.067263 0.170793 0.092 Uiso 0.234(9) 1 calc R U P F 2 H35D H 0.611887 -0.010291 0.192604 0.092 Uiso 0.234(9) 1 calc R U P F 2 N5 N 0.6627(12) -0.1435(9) 0.1037(5) 0.105(2) Uani 0.766(9) 1 d D U P F 1 C36 C 0.6111(15) -0.0393(10) 0.1102(5) 0.094(3) Uani 0.766(9) 1 d D U P F 1 H36A H 0.554719 -0.040404 0.075449 0.113 Uiso 0.766(9) 1 calc R U P F 1 H36B H 0.679693 0.017363 0.113344 0.113 Uiso 0.766(9) 1 calc R U P F 1 C37 C 0.7664(14) -0.1442(10) 0.0667(7) 0.129(3) Uani 0.766(9) 1 d D U P F 1 H37A H 0.832585 -0.087183 0.085297 0.154 Uiso 0.766(9) 1 calc R U P F 1 H37B H 0.736372 -0.131255 0.028904 0.154 Uiso 0.766(9) 1 calc R U P F 1 C38 C 0.8205(15) -0.2559(11) 0.0572(8) 0.142(3) Uani 0.766(9) 1 d D U P F 1 H38A H 0.886640 -0.258195 0.030844 0.170 Uiso 0.766(9) 1 calc R U P F 1 H38B H 0.856796 -0.266479 0.094620 0.170 Uiso 0.766(9) 1 calc R U P F 1 C39 C 0.7134(14) -0.3452(11) 0.0309(8) 0.139(3) Uani 0.766(9) 1 d D U P F 1 H39A H 0.679079 -0.335505 -0.007027 0.167 Uiso 0.766(9) 1 calc R U P F 1 H39B H 0.746235 -0.414896 0.024651 0.167 Uiso 0.766(9) 1 calc R U P F 1 C40 C 0.6099(15) -0.3424(10) 0.0716(7) 0.134(3) Uani 0.766(9) 1 d D U P F 1 H40A H 0.642243 -0.354166 0.109366 0.161 Uiso 0.766(9) 1 calc R U P F 1 H40B H 0.540826 -0.397761 0.054588 0.161 Uiso 0.766(9) 1 calc R U P F 1 C41 C 0.5649(14) -0.2296(10) 0.0792(7) 0.119(3) Uani 0.766(9) 1 d D U P F 1 H41A H 0.531007 -0.220766 0.041072 0.143 Uiso 0.766(9) 1 calc R U P F 1 H41B H 0.496859 -0.224451 0.104629 0.143 Uiso 0.766(9) 1 calc R U P F 1 N5A N 0.655(4) -0.138(2) 0.0929(14) 0.111(3) Uani 0.234(9) 1 d D U P F 2 C36A C 0.578(5) -0.051(3) 0.1027(13) 0.096(4) Uani 0.234(9) 1 d D U P F 2 H36C H 0.502253 -0.071203 0.075541 0.115 Uiso 0.234(9) 1 calc R U P F 2 H36D H 0.624019 0.010877 0.092646 0.115 Uiso 0.234(9) 1 calc R U P F 2 C37A C 0.670(4) -0.173(3) 0.0305(13) 0.120(4) Uani 0.234(9) 1 d D U P F 2 H37C H 0.672405 -0.112234 0.012109 0.144 Uiso 0.234(9) 1 calc R U P F 2 H37D H 0.599750 -0.225461 0.010966 0.144 Uiso 0.234(9) 1 calc R U P F 2 C38A C 0.795(4) -0.225(3) 0.025(2) 0.135(4) Uani 0.234(9) 1 d D U P F 2 H38C H 0.815685 -0.239861 -0.015708 0.162 Uiso 0.234(9) 1 calc R U P F 2 H38D H 0.864371 -0.177546 0.049322 0.162 Uiso 0.234(9) 1 calc R U P F 2 C39A C 0.774(5) -0.331(3) 0.0456(17) 0.135(4) Uani 0.234(9) 1 d D U P F 2 H39C H 0.705390 -0.377814 0.020840 0.163 Uiso 0.234(9) 1 calc R U P F 2 H39D H 0.850126 -0.367603 0.042811 0.163 Uiso 0.234(9) 1 calc R U P F 2 C40A C 0.742(5) -0.303(3) 0.1095(17) 0.134(4) Uani 0.234(9) 1 d D U P F 2 H40C H 0.816479 -0.266201 0.134961 0.160 Uiso 0.234(9) 1 calc R U P F 2 H40D H 0.718101 -0.369591 0.121667 0.160 Uiso 0.234(9) 1 calc R U P F 2 C41A C 0.633(4) -0.232(3) 0.1157(19) 0.122(4) Uani 0.234(9) 1 d D U P F 2 H41C H 0.556285 -0.273658 0.095365 0.147 Uiso 0.234(9) 1 calc R U P F 2 H41D H 0.620464 -0.209245 0.157132 0.147 Uiso 0.234(9) 1 calc R U P F 2 N6A N 0.613(2) 0.4203(14) 0.2558(19) 0.052(3) Uani 0.286(6) 1 d D U P A 2 C43A C 0.639(2) 0.5373(12) 0.2801(10) 0.062(2) Uani 0.286(6) 1 d D U P A 2 C44A C 0.526(2) 0.5863(16) 0.3054(12) 0.074(3) Uani 0.286(6) 1 d D U P A 2 H44C H 0.504614 0.556000 0.338445 0.089 Uiso 0.286(6) 1 calc R U P A 2 H44D H 0.453637 0.568155 0.275753 0.089 Uiso 0.286(6) 1 calc R U P A 2 C45A C 0.746(2) 0.5583(16) 0.3301(11) 0.076(3) Uani 0.286(6) 1 d D U P A 2 H45C H 0.824907 0.544222 0.313338 0.091 Uiso 0.286(6) 1 calc R U P A 2 H45D H 0.730132 0.508192 0.355112 0.091 Uiso 0.286(6) 1 calc R U P A 2 C46A C 0.684(3) 0.6004(17) 0.2350(9) 0.072(3) Uani 0.286(6) 1 d D U P A 2 H46C H 0.613384 0.602225 0.206443 0.087 Uiso 0.286(6) 1 calc R U P A 2 H46D H 0.748758 0.564287 0.214051 0.087 Uiso 0.286(6) 1 calc R U P A 2 C47A C 0.552(2) 0.7137(19) 0.3269(13) 0.080(3) Uani 0.286(6) 1 d D U P A 2 H47A H 0.474711 0.746420 0.337449 0.096 Uiso 0.286(6) 1 calc R U P A 2 C48A C 0.646(3) 0.722(2) 0.3817(11) 0.085(3) Uani 0.286(6) 1 d D U P A 2 H48C H 0.664343 0.797963 0.401634 0.102 Uiso 0.286(6) 1 calc R U P A 2 H48D H 0.605285 0.685407 0.408488 0.102 Uiso 0.286(6) 1 calc R U P A 2 C49A C 0.760(3) 0.6796(19) 0.3699(12) 0.082(3) Uani 0.286(6) 1 d D U P A 2 H49A H 0.817790 0.687935 0.405762 0.099 Uiso 0.286(6) 1 calc R U P A 2 C50A C 0.821(2) 0.732(2) 0.3242(13) 0.085(3) Uani 0.286(6) 1 d D U P A 2 H50C H 0.842607 0.808228 0.341382 0.103 Uiso 0.286(6) 1 calc R U P A 2 H50D H 0.898479 0.700380 0.315254 0.103 Uiso 0.286(6) 1 calc R U P A 2 C51A C 0.738(3) 0.7194(19) 0.2676(11) 0.081(3) Uani 0.286(6) 1 d D U P A 2 H51A H 0.779505 0.757056 0.240729 0.097 Uiso 0.286(6) 1 calc R U P A 2 C52A C 0.613(3) 0.761(2) 0.2816(13) 0.081(3) Uani 0.286(6) 1 d D U P A 2 H52C H 0.627110 0.839320 0.295790 0.098 Uiso 0.286(6) 1 calc R U P A 2 H52D H 0.556324 0.745753 0.245718 0.098 Uiso 0.286(6) 1 calc R U P A 2 C11A C 1.139(2) 0.5603(14) 0.1686(5) 0.090(3) Uani 0.64(5) 1 d D U P D 2 H11C H 1.052842 0.577092 0.163264 0.108 Uiso 0.64(5) 1 calc R U P D 2 H11D H 1.138203 0.482517 0.162037 0.108 Uiso 0.64(5) 1 calc R U P D 2 C12A C 1.217(3) 0.6007(10) 0.1242(7) 0.098(3) Uani 0.64(5) 1 d D U P D 2 H12C H 1.181200 0.565258 0.084463 0.117 Uiso 0.64(5) 1 calc R U P D 2 H12D H 1.303137 0.583716 0.129284 0.117 Uiso 0.64(5) 1 calc R U P D 2 C14A C 1.263(2) 0.7780(15) 0.1969(5) 0.098(3) Uani 0.64(5) 1 d D U P D 2 H14C H 1.352601 0.770977 0.203383 0.118 Uiso 0.64(5) 1 calc R U P D 2 H14D H 1.252689 0.854379 0.203663 0.118 Uiso 0.64(5) 1 calc R U P D 2 C15A C 1.192(2) 0.7292(9) 0.2399(7) 0.091(3) Uani 0.64(5) 1 d D U P D 2 H15C H 1.230445 0.761623 0.279669 0.109 Uiso 0.64(5) 1 calc R U P D 2 H15D H 1.105430 0.745836 0.237334 0.109 Uiso 0.64(5) 1 calc R U P D 2 C17A C 0.6298(10) 0.2125(10) 0.3792(5) 0.0566(18) Uani 0.66(4) 1 d D U P E 2 C18A C 0.5207(11) 0.2788(11) 0.3733(8) 0.065(2) Uani 0.66(4) 1 d D U P E 2 H18C H 0.509104 0.288272 0.333321 0.078 Uiso 0.66(4) 1 calc R U P E 2 H18D H 0.539749 0.349608 0.399678 0.078 Uiso 0.66(4) 1 calc R U P E 2 C19A C 0.5989(13) 0.0980(10) 0.3388(6) 0.063(2) Uani 0.66(4) 1 d D U P E 2 H19C H 0.588279 0.103099 0.297948 0.076 Uiso 0.66(4) 1 calc R U P E 2 H19D H 0.668703 0.055613 0.343372 0.076 Uiso 0.66(4) 1 calc R U P E 2 C20A C 0.6487(12) 0.2008(13) 0.4433(5) 0.064(2) Uani 0.66(4) 1 d D U P E 2 H20C H 0.668833 0.271573 0.469568 0.076 Uiso 0.66(4) 1 calc R U P E 2 H20D H 0.718861 0.158804 0.447758 0.076 Uiso 0.66(4) 1 calc R U P E 2 C21A C 0.3963(12) 0.2217(13) 0.3887(9) 0.070(2) Uani 0.66(4) 1 d D U P E 2 H21A H 0.325696 0.264561 0.384336 0.085 Uiso 0.66(4) 1 calc R U P E 2 C22A C 0.3688(13) 0.1114(16) 0.3484(7) 0.076(3) Uani 0.66(4) 1 d D U P E 2 H22C H 0.356600 0.118489 0.307915 0.092 Uiso 0.66(4) 1 calc R U P E 2 H22D H 0.290982 0.076121 0.357492 0.092 Uiso 0.66(4) 1 calc R U P E 2 C23A C 0.4767(14) 0.0416(11) 0.3546(7) 0.073(2) Uani 0.66(4) 1 d D U P E 2 H23A H 0.456288 -0.030061 0.328208 0.087 Uiso 0.66(4) 1 calc R U P E 2 C24A C 0.4963(16) 0.0314(10) 0.4176(7) 0.074(2) Uani 0.66(4) 1 d D U P E 2 H24C H 0.565720 -0.011493 0.421930 0.089 Uiso 0.66(4) 1 calc R U P E 2 H24D H 0.420584 -0.005377 0.427775 0.089 Uiso 0.66(4) 1 calc R U P E 2 C25A C 0.5261(13) 0.1438(13) 0.4599(6) 0.069(2) Uani 0.66(4) 1 d D U P E 2 H25A H 0.538413 0.136164 0.500660 0.082 Uiso 0.66(4) 1 calc R U P E 2 C26A C 0.4202(17) 0.2131(11) 0.4534(8) 0.072(3) Uani 0.66(4) 1 d D U P E 2 H26C H 0.442524 0.284693 0.478580 0.086 Uiso 0.66(4) 1 calc R U P E 2 H26D H 0.343538 0.181753 0.465694 0.086 Uiso 0.66(4) 1 calc R U P E 2 C53A C 0.976(2) 0.1007(18) 0.2852(8) 0.116(3) Uani 0.452(9) 1 d D U P C 2 H53C H 1.040363 0.162097 0.297935 0.139 Uiso 0.452(9) 1 calc R U P C 2 H53D H 0.934959 0.090275 0.319358 0.139 Uiso 0.452(9) 1 calc R U P C 2 C54A C 1.034(2) 0.0095(19) 0.2622(11) 0.127(4) Uani 0.452(9) 1 d D U P C 2 H54C H 1.019489 -0.044518 0.284998 0.153 Uiso 0.452(9) 1 calc R U P C 2 H54D H 1.123935 0.027350 0.262488 0.153 Uiso 0.452(9) 1 calc R U P C 2 C55A C 0.976(3) -0.0297(18) 0.2030(10) 0.124(3) Uani 0.452(9) 1 d D U P C 2 H55C H 0.914064 -0.091070 0.200859 0.148 Uiso 0.452(9) 1 calc R U P C 2 H55D H 1.039761 -0.052460 0.176784 0.148 Uiso 0.452(9) 1 calc R U P C 2 C56A C 0.916(2) 0.0566(18) 0.1863(7) 0.115(3) Uani 0.452(9) 1 d D U P C 2 H56C H 0.841656 0.028372 0.158905 0.138 Uiso 0.452(9) 1 calc R U P C 2 H56D H 0.973893 0.098419 0.167695 0.138 Uiso 0.452(9) 1 calc R U P C 2 C1A C 0.872(5) 0.179(4) 0.569(2) 0.23(2) Uani 0.5 1 d D U P G -1 H1AA H 0.841826 0.230305 0.548070 0.347 Uiso 0.5 1 calc R U P G -1 H1AB H 0.953274 0.207182 0.589719 0.347 Uiso 0.5 1 calc R U P G -1 H1AC H 0.813271 0.167095 0.596744 0.347 Uiso 0.5 1 calc R U P G -1 C1B C 0.883(4) 0.074(5) 0.5257(18) 0.268(18) Uani 0.5 1 d D U P G -1 H1BA H 0.805417 0.025906 0.523446 0.322 Uiso 0.5 1 calc R U P G -1 H1BB H 0.889802 0.087667 0.486936 0.322 Uiso 0.5 1 calc R U P G -1 C1C C 0.994(4) 0.016(4) 0.5416(16) 0.278(16) Uani 0.5 1 d D U P G -1 H1CA H 0.980890 -0.007583 0.577495 0.334 Uiso 0.5 1 calc R U P G -1 H1CB H 1.070083 0.067061 0.549474 0.334 Uiso 0.5 1 calc R U P G -1 C1D C 1.014(4) -0.080(3) 0.4934(18) 0.244(15) Uani 0.5 1 d D U P G -1 H1DA H 1.055385 -0.132081 0.511025 0.293 Uiso 0.5 1 calc R U P G -1 H1DB H 0.932539 -0.115308 0.474247 0.293 Uiso 0.5 1 calc R U P G -1 C1E C 1.094(4) -0.050(4) 0.447(2) 0.261(18) Uani 0.5 1 d D U P G -1 H1EA H 1.162029 0.004708 0.466732 0.313 Uiso 0.5 1 calc R U P G -1 H1EB H 1.041888 -0.018826 0.420897 0.313 Uiso 0.5 1 calc R U P G -1 C1F C 1.150(6) -0.146(4) 0.412(3) 0.24(2) Uani 0.5 1 d D U P G -1 H1FA H 1.216565 -0.120378 0.391107 0.353 Uiso 0.5 1 d R U P G -1 H1FB H 1.085035 -0.189718 0.383547 0.353 Uiso 0.5 1 d R U P G -1 H1FC H 1.183145 -0.187828 0.437357 0.353 Uiso 0.5 1 d R U P G -1 C58A C 0.898(2) 0.407(2) 0.0520(10) 0.097(5) Uani 0.61(4) 1 d D U P B 2 H58D H 0.981868 0.384437 0.051696 0.145 Uiso 0.61(4) 1 calc R U P B 2 H58E H 0.902051 0.480189 0.074038 0.145 Uiso 0.61(4) 1 calc R U P B 2 H58F H 0.863311 0.401749 0.012222 0.145 Uiso 0.61(4) 1 calc R U P B 2 C59A C 0.6330(14) 0.358(2) 0.0790(11) 0.099(5) Uani 0.61(4) 1 d D U P B 2 H59D H 0.626235 0.422246 0.108456 0.148 Uiso 0.61(4) 1 calc R U P B 2 H59E H 0.573147 0.300790 0.084081 0.148 Uiso 0.61(4) 1 calc R U P B 2 H59F H 0.615534 0.371321 0.040558 0.148 Uiso 0.61(4) 1 calc R U P B 2 C60A C 0.800(3) 0.1784(11) 0.0421(8) 0.099(5) Uani 0.61(4) 1 d D U P B 2 H60D H 0.732282 0.162255 0.010953 0.148 Uiso 0.61(4) 1 calc R U P B 2 H60E H 0.790340 0.127979 0.066820 0.148 Uiso 0.61(4) 1 calc R U P B 2 H60F H 0.879527 0.173062 0.025557 0.148 Uiso 0.61(4) 1 calc 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 Gd1 0.0533(2) 0.0504(2) 0.04277(18) 0.01226(13) 0.00638(12) 0.01267(14) C42 0.054(3) 0.036(3) 0.062(4) 0.008(3) 0.011(3) 0.010(3) N6 0.051(3) 0.040(3) 0.056(4) 0.005(3) 0.013(3) 0.008(3) C43 0.061(3) 0.036(3) 0.065(3) 0.011(3) 0.010(3) 0.006(3) C44 0.092(4) 0.057(4) 0.078(4) 0.008(4) 0.013(4) 0.009(4) C45 0.072(4) 0.052(4) 0.093(4) 0.003(4) 0.021(4) 0.000(4) C46 0.076(4) 0.047(4) 0.085(4) 0.011(4) 0.004(4) 0.012(3) C47 0.097(5) 0.064(4) 0.088(4) 0.008(4) 0.007(4) 0.017(4) C48 0.092(5) 0.066(4) 0.101(5) 0.009(4) 0.003(4) 0.005(4) C49 0.085(4) 0.065(4) 0.102(5) 0.006(4) 0.014(4) 0.001(4) C50 0.084(5) 0.058(4) 0.102(5) 0.019(4) 0.021(5) 0.009(4) C51 0.077(4) 0.058(4) 0.089(5) 0.016(4) 0.011(4) 0.012(4) C52 0.087(5) 0.066(4) 0.089(5) 0.007(4) 0.010(4) 0.013(4) Si1 0.1131(19) 0.0751(15) 0.0497(12) 0.0182(11) 0.0031(12) 0.0065(14) C58 0.141(12) 0.079(13) 0.060(12) 0.013(11) 0.019(10) 0.020(12) C59 0.116(12) 0.098(14) 0.069(12) 0.022(12) -0.019(11) -0.008(12) C60 0.132(15) 0.102(12) 0.078(11) 0.015(10) 0.003(13) -0.006(13) C57 0.085(5) 0.085(6) 0.056(4) 0.026(4) 0.025(4) 0.022(4) O1 0.092(4) 0.089(4) 0.121(4) 0.053(3) 0.036(3) 0.047(3) C53 0.110(6) 0.109(6) 0.147(7) 0.068(6) 0.050(6) 0.043(6) C54 0.118(7) 0.125(6) 0.154(7) 0.069(6) 0.042(6) 0.041(6) C55 0.116(6) 0.123(6) 0.152(6) 0.067(6) 0.038(6) 0.040(5) C56 0.112(6) 0.109(6) 0.146(6) 0.059(6) 0.044(6) 0.043(5) N1 0.059(3) 0.066(4) 0.049(3) 0.014(3) 0.010(3) -0.008(3) N2 0.066(4) 0.093(4) 0.087(4) 0.050(3) 0.008(3) -0.007(3) C13 0.102(5) 0.116(5) 0.112(5) 0.063(4) 0.004(4) -0.010(5) C11 0.084(7) 0.109(6) 0.088(6) 0.052(5) 0.010(5) -0.008(6) C12 0.091(7) 0.115(6) 0.095(6) 0.052(6) 0.009(6) -0.010(6) C14 0.087(7) 0.104(6) 0.113(6) 0.059(6) 0.010(5) -0.014(6) C15 0.078(7) 0.098(6) 0.106(6) 0.054(5) 0.010(5) -0.012(6) N3 0.066(3) 0.054(3) 0.049(3) 0.013(2) 0.018(3) 0.004(3) C17 0.070(4) 0.048(4) 0.065(4) 0.020(4) 0.020(4) 0.006(4) C18 0.070(5) 0.052(5) 0.073(5) 0.019(5) 0.019(5) 0.008(5) C19 0.073(5) 0.048(5) 0.073(5) 0.019(5) 0.017(5) 0.001(5) C20 0.075(5) 0.053(5) 0.069(5) 0.021(5) 0.025(5) 0.009(5) C21 0.072(4) 0.061(5) 0.081(5) 0.018(4) 0.021(4) 0.007(4) C22 0.073(5) 0.057(5) 0.088(5) 0.017(5) 0.020(5) 0.003(5) C23 0.079(4) 0.055(4) 0.085(5) 0.019(4) 0.014(4) 0.000(4) C24 0.081(5) 0.060(5) 0.082(5) 0.025(5) 0.022(5) -0.001(5) C25 0.079(5) 0.059(5) 0.077(4) 0.026(4) 0.027(4) 0.005(4) C26 0.075(5) 0.067(5) 0.081(5) 0.024(5) 0.025(5) 0.008(5) N4 0.065(4) 0.049(3) 0.068(4) 0.006(3) 0.009(3) 0.004(3) C1 0.057(4) 0.068(4) 0.044(4) 0.016(3) 0.003(3) -0.002(3) C2 0.071(4) 0.055(4) 0.039(3) 0.012(3) 0.011(3) 0.004(3) C3 0.064(4) 0.053(4) 0.047(4) 0.011(3) 0.006(3) 0.004(3) C4 0.094(6) 0.075(5) 0.047(4) 0.017(4) 0.003(4) 0.016(4) C5 0.095(6) 0.087(6) 0.058(5) 0.001(4) -0.025(5) 0.022(5) C6 0.070(5) 0.072(5) 0.084(6) 0.005(5) -0.004(5) 0.003(4) C7 0.050(4) 0.074(5) 0.076(5) 0.008(4) 0.002(4) 0.003(4) C8 0.059(4) 0.051(4) 0.052(4) 0.008(3) 0.003(3) 0.011(3) C9 0.053(4) 0.079(5) 0.055(4) 0.022(4) 0.010(3) -0.008(4) C10 0.062(4) 0.077(5) 0.078(5) 0.031(4) 0.024(4) -0.003(4) C16 0.073(5) 0.052(4) 0.043(4) 0.015(3) 0.014(3) -0.001(3) C27 0.065(4) 0.045(4) 0.058(4) -0.003(3) 0.010(3) 0.003(3) C28 0.044(3) 0.050(4) 0.062(4) 0.005(3) 0.009(3) 0.003(3) C29 0.053(4) 0.064(5) 0.060(4) 0.002(4) 0.010(3) 0.001(4) C30 0.067(5) 0.086(6) 0.074(5) 0.000(4) 0.006(4) 0.010(4) C31 0.070(6) 0.140(10) 0.080(6) 0.002(6) 0.000(5) 0.023(6) C32 0.068(6) 0.104(8) 0.083(6) -0.020(5) -0.001(5) 0.000(5) C33 0.082(6) 0.075(6) 0.082(6) -0.007(5) 0.012(5) -0.012(5) C34 0.056(4) 0.065(5) 0.061(4) 0.003(4) 0.009(3) -0.008(4) C35 0.096(5) 0.048(4) 0.088(5) 0.013(4) 0.033(4) 0.016(4) N5 0.137(5) 0.081(4) 0.110(5) 0.020(4) 0.057(4) 0.044(4) C36 0.116(6) 0.073(5) 0.104(5) 0.021(4) 0.053(5) 0.027(5) C37 0.151(6) 0.105(5) 0.135(6) 0.009(5) 0.054(5) 0.052(5) C38 0.167(7) 0.117(6) 0.146(7) 0.017(6) 0.041(6) 0.060(6) C39 0.174(7) 0.104(6) 0.143(7) 0.011(6) 0.037(6) 0.063(6) C40 0.168(7) 0.096(5) 0.141(6) 0.011(5) 0.034(6) 0.057(5) C41 0.152(6) 0.086(5) 0.124(6) 0.011(5) 0.038(5) 0.049(5) N5A 0.139(6) 0.085(5) 0.116(6) 0.016(5) 0.051(5) 0.044(5) C36A 0.121(7) 0.072(6) 0.104(6) 0.018(6) 0.049(6) 0.032(6) C37A 0.150(7) 0.093(6) 0.124(6) 0.013(6) 0.049(6) 0.051(6) C38A 0.164(7) 0.108(6) 0.139(7) 0.014(6) 0.043(6) 0.056(6) C39A 0.167(8) 0.102(6) 0.142(7) 0.012(6) 0.037(6) 0.060(6) C40A 0.166(7) 0.100(6) 0.140(7) 0.015(6) 0.039(6) 0.059(6) C41A 0.154(7) 0.091(6) 0.128(6) 0.014(6) 0.043(6) 0.051(6) N6A 0.055(5) 0.040(5) 0.060(5) 0.006(5) 0.010(5) 0.009(5) C43A 0.068(4) 0.043(4) 0.073(4) 0.009(4) 0.011(4) 0.006(4) C44A 0.078(4) 0.055(4) 0.085(5) 0.006(4) 0.011(4) 0.009(4) C45A 0.083(5) 0.054(4) 0.087(4) 0.008(4) 0.005(4) 0.005(4) C46A 0.079(5) 0.050(4) 0.085(5) 0.010(4) 0.012(5) 0.001(4) C47A 0.084(5) 0.061(4) 0.091(5) 0.009(5) 0.008(5) 0.011(4) C48A 0.093(6) 0.066(5) 0.092(5) 0.007(5) 0.007(5) 0.011(5) C49A 0.089(5) 0.063(5) 0.091(5) 0.009(4) 0.010(5) 0.005(5) C50A 0.087(5) 0.067(5) 0.097(6) 0.009(5) 0.014(5) 0.002(5) C51A 0.083(5) 0.061(5) 0.097(5) 0.012(5) 0.017(5) 0.002(5) C52A 0.084(6) 0.061(6) 0.098(6) 0.016(6) 0.011(6) 0.008(6) C11A 0.084(6) 0.109(6) 0.087(5) 0.051(5) 0.009(5) -0.006(5) C12A 0.094(7) 0.115(6) 0.094(5) 0.052(5) 0.007(5) -0.007(5) C14A 0.086(7) 0.104(6) 0.115(5) 0.056(5) 0.010(5) -0.010(5) C15A 0.079(7) 0.098(5) 0.107(5) 0.053(5) 0.015(5) -0.011(5) C17A 0.069(3) 0.046(3) 0.062(3) 0.021(3) 0.020(3) 0.007(3) C18A 0.071(4) 0.054(4) 0.073(5) 0.016(4) 0.020(4) 0.007(4) C19A 0.074(4) 0.045(4) 0.072(5) 0.017(4) 0.016(4) 0.002(4) C20A 0.077(4) 0.052(5) 0.069(4) 0.024(4) 0.022(4) 0.012(4) C21A 0.070(4) 0.063(4) 0.081(5) 0.017(4) 0.022(4) 0.010(4) C22A 0.074(4) 0.062(5) 0.093(5) 0.018(4) 0.015(4) -0.001(4) C23A 0.081(4) 0.055(4) 0.085(4) 0.022(4) 0.012(4) 0.000(4) C24A 0.084(4) 0.059(4) 0.084(5) 0.024(4) 0.026(4) -0.001(4) C25A 0.079(4) 0.059(4) 0.077(4) 0.028(4) 0.029(4) 0.007(4) C26A 0.076(5) 0.068(4) 0.078(5) 0.025(4) 0.025(4) 0.003(4) C53A 0.115(6) 0.109(6) 0.149(6) 0.063(5) 0.035(6) 0.044(5) C54A 0.122(7) 0.128(7) 0.156(7) 0.067(6) 0.037(6) 0.038(6) C55A 0.120(7) 0.121(7) 0.151(7) 0.058(6) 0.035(6) 0.043(6) C56A 0.111(7) 0.112(7) 0.142(7) 0.053(6) 0.036(6) 0.047(6) C1A 0.19(4) 0.32(5) 0.15(3) 0.04(3) -0.06(3) -0.01(4) C1B 0.25(4) 0.33(4) 0.19(3) 0.03(2) -0.07(3) 0.03(3) C1C 0.23(3) 0.35(4) 0.22(3) 0.03(2) -0.06(3) 0.02(3) C1D 0.18(3) 0.34(4) 0.19(3) 0.04(2) -0.06(2) 0.00(3) C1E 0.20(4) 0.32(4) 0.23(4) 0.05(3) -0.03(2) -0.03(3) C1F 0.19(4) 0.26(4) 0.23(5) 0.06(3) 0.02(3) -0.09(3) C58A 0.145(10) 0.091(11) 0.055(9) 0.029(9) 0.013(8) -0.014(10) C59A 0.106(10) 0.103(12) 0.077(10) 0.013(10) -0.012(8) -0.007(9) C60A 0.117(13) 0.101(9) 0.072(8) 0.014(7) 0.008(10) -0.007(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 Gd1 N6 2.489(7) . ? Gd1 C57 2.442(7) . ? Gd1 O1 2.440(5) . ? Gd1 N3 2.641(5) . ? Gd1 C1 2.533(6) . ? Gd1 C27 2.533(7) . ? Gd1 N6A 2.499(14) . ? C42 H42 0.9300 . ? C42 H42A 0.9300 . ? C42 N6 1.277(9) . ? C42 C28 1.442(8) . ? C42 N6A 1.292(15) . ? N6 C43 1.465(9) . ? C43 C44 1.514(14) . ? C43 C45 1.521(14) . ? C43 C46 1.535(13) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C44 C47 1.581(14) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C45 C49 1.596(15) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C46 C51 1.588(14) . ? C47 H47 0.9800 . ? C47 C48 1.535(17) . ? C47 C52 1.516(16) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C48 C49 1.415(17) . ? C49 H49 0.9800 . ? C49 C50 1.508(17) . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C50 C51 1.496(16) . ? C51 H51 0.9800 . ? C51 C52 1.491(15) . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? Si1 C58 1.857(14) . ? Si1 C59 1.883(14) . ? Si1 C60 1.863(14) . ? Si1 C57 1.808(7) . ? Si1 C58A 1.865(11) . ? Si1 C59A 1.859(12) . ? Si1 C60A 1.858(12) . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? O1 C53 1.424(13) . ? O1 C56 1.466(13) . ? O1 C53A 1.497(14) . ? O1 C56A 1.450(14) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C53 C54 1.388(14) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C54 C55 1.456(14) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C55 C56 1.393(14) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? N1 C1 1.386(8) . ? N1 C8 1.396(8) . ? N1 C9 1.452(8) . ? N2 C11 1.473(15) . ? N2 C15 1.475(15) . ? N2 C10 1.463(9) . ? N2 C11A 1.463(12) . ? N2 C15A 1.475(12) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 H13C 0.9700 . ? C13 H13D 0.9700 . ? C13 C12 1.512(14) . ? C13 C14 1.509(14) . ? C13 C12A 1.528(12) . ? C13 C14A 1.521(12) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.513(14) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.519(14) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? N3 C17 1.496(14) . ? N3 C16 1.277(8) . ? N3 C17A 1.490(10) . ? C17 C18 1.512(16) . ? C17 C19 1.550(16) . ? C17 C20 1.535(16) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C18 C21 1.576(17) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 C23 1.549(16) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 C25 1.559(17) . ? C21 H21 0.9800 . ? C21 C22 1.505(19) . ? C21 C26 1.532(19) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 C23 1.540(18) . ? C23 H23 0.9800 . ? C23 C24 1.507(18) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C24 C25 1.540(18) . ? C25 H25 0.9800 . ? C25 C26 1.509(18) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? N4 C27 1.371(8) . ? N4 C34 1.394(9) . ? N4 C35 1.442(9) . ? C1 C2 1.421(8) . ? C2 C3 1.460(9) . ? C2 C16 1.418(9) . ? C3 C4 1.393(9) . ? C3 C8 1.390(9) . ? C4 H4 0.9300 . ? C4 C5 1.362(11) . ? C5 H5 0.9300 . ? C5 C6 1.387(12) . ? C6 H6 0.9300 . ? C6 C7 1.367(11) . ? C7 H7 0.9300 . ? C7 C8 1.371(9) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.502(10) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C16 H16 0.9300 . ? C27 C28 1.403(9) . ? C28 C29 1.447(9) . ? C29 C30 1.380(10) . ? C29 C34 1.410(10) . ? C30 H30 0.9300 . ? C30 C31 1.389(12) . ? C31 H31 0.9300 . ? C31 C32 1.387(13) . ? C32 H32 0.9300 . ? C32 C33 1.358(12) . ? C33 H33 0.9300 . ? C33 C34 1.385(10) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C35 H35C 0.9700 . ? C35 H35D 0.9700 . ? C35 C36 1.506(11) . ? C35 C36A 1.506(19) . ? N5 C36 1.465(11) . ? N5 C37 1.454(12) . ? N5 C41 1.434(13) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 C38 1.562(13) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C38 C39 1.529(13) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C39 C40 1.510(13) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 C41 1.535(13) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? N5A C36A 1.428(16) . ? N5A C37A 1.455(16) . ? N5A C41A 1.421(17) . ? C36A H36C 0.9700 . ? C36A H36D 0.9700 . ? C37A H37C 0.9700 . ? C37A H37D 0.9700 . ? C37A C38A 1.542(17) . ? C38A H38C 0.9700 . ? C38A H38D 0.9700 . ? C38A C39A 1.534(17) . ? C39A H39C 0.9700 . ? C39A H39D 0.9700 . ? C39A C40A 1.529(17) . ? C40A H40C 0.9700 . ? C40A H40D 0.9700 . ? C40A C41A 1.539(17) . ? C41A H41C 0.9700 . ? C41A H41D 0.9700 . ? N6A C43A 1.469(15) . ? C43A C44A 1.51(2) . ? C43A C45A 1.53(2) . ? C43A C46A 1.54(2) . ? C44A H44C 0.9700 . ? C44A H44D 0.9700 . ? C44A C47A 1.59(2) . ? C45A H45C 0.9700 . ? C45A H45D 0.9700 . ? C45A C49A 1.61(2) . ? C46A H46C 0.9700 . ? C46A H46D 0.9700 . ? C46A C51A 1.58(2) . ? C47A H47A 0.9800 . ? C47A C48A 1.54(2) . ? C47A C52A 1.50(2) . ? C48A H48C 0.9700 . ? C48A H48D 0.9700 . ? C48A C49A 1.40(2) . ? C49A H49A 0.9800 . ? C49A C50A 1.53(2) . ? C50A H50C 0.9700 . ? C50A H50D 0.9700 . ? C50A C51A 1.50(2) . ? C51A H51A 0.9800 . ? C51A C52A 1.51(2) . ? C52A H52C 0.9700 . ? C52A H52D 0.9700 . ? C11A H11C 0.9700 . ? C11A H11D 0.9700 . ? C11A C12A 1.522(12) . ? C12A H12C 0.9700 . ? C12A H12D 0.9700 . ? C14A H14C 0.9700 . ? C14A H14D 0.9700 . ? C14A C15A 1.510(12) . ? C15A H15C 0.9700 . ? C15A H15D 0.9700 . ? C17A C18A 1.511(12) . ? C17A C19A 1.548(11) . ? C17A C20A 1.538(12) . ? C18A H18C 0.9700 . ? C18A H18D 0.9700 . ? C18A C21A 1.562(12) . ? C19A H19C 0.9700 . ? C19A H19D 0.9700 . ? C19A C23A 1.544(12) . ? C20A H20C 0.9700 . ? C20A H20D 0.9700 . ? C20A C25A 1.558(12) . ? C21A H21A 0.9800 . ? C21A C22A 1.501(14) . ? C21A C26A 1.544(14) . ? C22A H22C 0.9700 . ? C22A H22D 0.9700 . ? C22A C23A 1.533(14) . ? C23A H23A 0.9800 . ? C23A C24A 1.508(13) . ? C24A H24C 0.9700 . ? C24A H24D 0.9700 . ? C24A C25A 1.543(13) . ? C25A H25A 0.9800 . ? C25A C26A 1.513(14) . ? C26A H26C 0.9700 . ? C26A H26D 0.9700 . ? C53A H53C 0.9700 . ? C53A H53D 0.9700 . ? C53A C54A 1.382(15) . ? C54A H54C 0.9700 . ? C54A H54D 0.9700 . ? C54A C55A 1.430(15) . ? C55A H55C 0.9700 . ? C55A H55D 0.9700 . ? C55A C56A 1.433(15) . ? C56A H56C 0.9700 . ? C56A H56D 0.9700 . ? C1A H1AA 0.9600 . ? C1A H1AB 0.9600 . ? C1A H1AC 0.9600 . ? C1A C1B 1.517(14) . ? C1B H1BA 0.9700 . ? C1B H1BB 0.9700 . ? C1B C1C 1.514(14) . ? C1C H1CA 0.9700 . ? C1C H1CB 0.9700 . ? C1C C1D 1.521(14) . ? C1D H1DA 0.9700 . ? C1D H1DB 0.9700 . ? C1D C1E 1.517(14) . ? C1E H1EA 0.9700 . ? C1E H1EB 0.9700 . ? C1E C1F 1.517(14) . ? C1F H1FA 0.9600 . ? C1F H1FB 0.9600 . ? C1F H1FC 0.9600 . ? C58A H58D 0.9600 . ? C58A H58E 0.9600 . ? C58A H58F 0.9600 . ? C59A H59D 0.9600 . ? C59A H59E 0.9600 . ? C59A H59F 0.9600 . ? C60A H60D 0.9600 . ? C60A H60E 0.9600 . ? C60A H60F 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 N6 Gd1 N3 93.8(5) . . ? N6 Gd1 C1 107.7(2) . . ? N6 Gd1 C27 72.6(2) . . ? C57 Gd1 N6 91.7(5) . . ? C57 Gd1 N3 163.3(2) . . ? C57 Gd1 C1 94.8(2) . . ? C57 Gd1 C27 99.5(2) . . ? C57 Gd1 N6A 94.0(12) . . ? O1 Gd1 N6 168.1(3) . . ? O1 Gd1 C57 91.9(2) . . ? O1 Gd1 N3 85.93(18) . . ? O1 Gd1 C1 83.3(2) . . ? O1 Gd1 C27 95.6(2) . . ? O1 Gd1 N6A 167.6(6) . . ? C1 Gd1 N3 68.49(19) . . ? C1 Gd1 C27 165.7(2) . . ? C27 Gd1 N3 97.2(2) . . ? N6A Gd1 N3 91.5(11) . . ? N6A Gd1 C1 107.0(4) . . ? N6A Gd1 C27 72.6(4) . . ? N6 C42 H42 117.5 . . ? N6 C42 C28 124.9(6) . . ? C28 C42 H42 117.5 . . ? C28 C42 H42A 117.5 . . ? N6A C42 H42A 117.5 . . ? N6A C42 C28 124.9(9) . . ? C42 N6 Gd1 111.0(5) . . ? C42 N6 C43 119.8(7) . . ? C43 N6 Gd1 129.2(6) . . ? N6 C43 C44 108.7(9) . . ? N6 C43 C45 106.0(9) . . ? N6 C43 C46 116.6(8) . . ? C44 C43 C45 110.2(9) . . ? C44 C43 C46 107.7(9) . . ? C45 C43 C46 107.6(9) . . ? C43 C44 H44A 109.3 . . ? C43 C44 H44B 109.3 . . ? C43 C44 C47 111.4(9) . . ? H44A C44 H44B 108.0 . . ? C47 C44 H44A 109.3 . . ? C47 C44 H44B 109.3 . . ? C43 C45 H45A 109.4 . . ? C43 C45 H45B 109.4 . . ? C43 C45 C49 111.2(8) . . ? H45A C45 H45B 108.0 . . ? C49 C45 H45A 109.4 . . ? C49 C45 H45B 109.4 . . ? C43 C46 H46A 109.6 . . ? C43 C46 H46B 109.6 . . ? C43 C46 C51 110.2(8) . . ? H46A C46 H46B 108.1 . . ? C51 C46 H46A 109.6 . . ? C51 C46 H46B 109.6 . . ? C44 C47 H47 111.8 . . ? C48 C47 C44 105.4(10) . . ? C48 C47 H47 111.8 . . ? C52 C47 C44 103.2(10) . . ? C52 C47 H47 111.8 . . ? C52 C47 C48 112.3(11) . . ? C47 C48 H48A 108.6 . . ? C47 C48 H48B 108.6 . . ? H48A C48 H48B 107.6 . . ? C49 C48 C47 114.6(12) . . ? C49 C48 H48A 108.6 . . ? C49 C48 H48B 108.6 . . ? C45 C49 H49 110.7 . . ? C48 C49 C45 106.0(11) . . ? C48 C49 H49 110.7 . . ? C48 C49 C50 113.5(12) . . ? C50 C49 C45 104.9(11) . . ? C50 C49 H49 110.7 . . ? C49 C50 H50A 109.0 . . ? C49 C50 H50B 109.0 . . ? H50A C50 H50B 107.8 . . ? C51 C50 C49 112.8(10) . . ? C51 C50 H50A 109.0 . . ? C51 C50 H50B 109.0 . . ? C46 C51 H51 110.7 . . ? C50 C51 C46 107.2(9) . . ? C50 C51 H51 110.7 . . ? C52 C51 C46 105.0(10) . . ? C52 C51 C50 112.3(11) . . ? C52 C51 H51 110.7 . . ? C47 C52 H52A 109.0 . . ? C47 C52 H52B 109.0 . . ? C51 C52 C47 113.0(10) . . ? C51 C52 H52A 109.0 . . ? C51 C52 H52B 109.0 . . ? H52A C52 H52B 107.8 . . ? C58 Si1 C59 106.7(13) . . ? C58 Si1 C60 106.1(12) . . ? C60 Si1 C59 105.6(12) . . ? C57 Si1 C58 118.7(13) . . ? C57 Si1 C59 106.4(12) . . ? C57 Si1 C60 112.5(11) . . ? C57 Si1 C58A 111.4(8) . . ? C57 Si1 C59A 113.0(8) . . ? C57 Si1 C60A 110.2(7) . . ? C59A Si1 C58A 106.7(9) . . ? C60A Si1 C58A 105.6(8) . . ? C60A Si1 C59A 109.6(8) . . ? Si1 C58 H58A 109.5 . . ? Si1 C58 H58B 109.5 . . ? Si1 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? Si1 C59 H59A 109.5 . . ? Si1 C59 H59B 109.5 . . ? Si1 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si1 C60 H60A 109.5 . . ? Si1 C60 H60B 109.5 . . ? Si1 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? Gd1 C57 H57A 103.1 . . ? Gd1 C57 H57B 103.1 . . ? Si1 C57 Gd1 136.3(4) . . ? Si1 C57 H57A 103.1 . . ? Si1 C57 H57B 103.1 . . ? H57A C57 H57B 105.1 . . ? C53 O1 Gd1 128.8(8) . . ? C53 O1 C56 106.0(10) . . ? C56 O1 Gd1 118.1(7) . . ? C53A O1 Gd1 126.4(9) . . ? C56A O1 Gd1 126.9(8) . . ? C56A O1 C53A 101.5(11) . . ? O1 C53 H53A 109.7 . . ? O1 C53 H53B 109.7 . . ? H53A C53 H53B 108.2 . . ? C54 C53 O1 110.0(12) . . ? C54 C53 H53A 109.7 . . ? C54 C53 H53B 109.7 . . ? C53 C54 H54A 110.5 . . ? C53 C54 H54B 110.5 . . ? C53 C54 C55 106.3(13) . . ? H54A C54 H54B 108.7 . . ? C55 C54 H54A 110.5 . . ? C55 C54 H54B 110.5 . . ? C54 C55 H55A 109.8 . . ? C54 C55 H55B 109.8 . . ? H55A C55 H55B 108.3 . . ? C56 C55 C54 109.2(13) . . ? C56 C55 H55A 109.8 . . ? C56 C55 H55B 109.8 . . ? O1 C56 H56A 110.3 . . ? O1 C56 H56B 110.3 . . ? C55 C56 O1 107.1(12) . . ? C55 C56 H56A 110.3 . . ? C55 C56 H56B 110.3 . . ? H56A C56 H56B 108.6 . . ? C1 N1 C8 112.4(5) . . ? C1 N1 C9 124.6(5) . . ? C8 N1 C9 122.9(6) . . ? C11 N2 C15 108.6(15) . . ? C10 N2 C11 106.4(11) . . ? C10 N2 C15 113.9(12) . . ? C10 N2 C15A 108.3(8) . . ? C11A N2 C10 114.2(8) . . ? C11A N2 C15A 110.2(9) . . ? H13A C13 H13B 107.8 . . ? H13C C13 H13D 108.2 . . ? C12 C13 H13A 109.1 . . ? C12 C13 H13B 109.1 . . ? C14 C13 H13A 109.1 . . ? C14 C13 H13B 109.1 . . ? C14 C13 C12 112.6(14) . . ? C12A C13 H13C 109.7 . . ? C12A C13 H13D 109.7 . . ? C14A C13 H13C 109.7 . . ? C14A C13 H13D 109.7 . . ? C14A C13 C12A 109.9(10) . . ? N2 C11 H11A 109.0 . . ? N2 C11 H11B 109.0 . . ? N2 C11 C12 112.9(16) . . ? H11A C11 H11B 107.8 . . ? C12 C11 H11A 109.0 . . ? C12 C11 H11B 109.0 . . ? C13 C12 C11 111.8(16) . . ? C13 C12 H12A 109.3 . . ? C13 C12 H12B 109.3 . . ? C11 C12 H12A 109.3 . . ? C11 C12 H12B 109.3 . . ? H12A C12 H12B 107.9 . . ? C13 C14 H14A 109.3 . . ? C13 C14 H14B 109.3 . . ? C13 C14 C15 111.5(16) . . ? H14A C14 H14B 108.0 . . ? C15 C14 H14A 109.3 . . ? C15 C14 H14B 109.3 . . ? N2 C15 C14 109.8(16) . . ? N2 C15 H15A 109.7 . . ? N2 C15 H15B 109.7 . . ? C14 C15 H15A 109.7 . . ? C14 C15 H15B 109.7 . . ? H15A C15 H15B 108.2 . . ? C17 N3 Gd1 125.3(9) . . ? C16 N3 Gd1 112.6(4) . . ? C16 N3 C17 122.1(10) . . ? C16 N3 C17A 120.5(7) . . ? C17A N3 Gd1 126.9(6) . . ? N3 C17 C18 108.9(14) . . ? N3 C17 C19 108.0(14) . . ? N3 C17 C20 114.3(15) . . ? C18 C17 C19 110.6(16) . . ? C18 C17 C20 107.9(15) . . ? C20 C17 C19 107.1(15) . . ? C17 C18 H18A 109.4 . . ? C17 C18 H18B 109.4 . . ? C17 C18 C21 111.0(13) . . ? H18A C18 H18B 108.0 . . ? C21 C18 H18A 109.4 . . ? C21 C18 H18B 109.4 . . ? C17 C19 H19A 109.6 . . ? C17 C19 H19B 109.6 . . ? H19A C19 H19B 108.2 . . ? C23 C19 C17 110.1(13) . . ? C23 C19 H19A 109.6 . . ? C23 C19 H19B 109.6 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? C17 C20 C25 110.9(14) . . ? H20A C20 H20B 108.0 . . ? C25 C20 H20A 109.5 . . ? C25 C20 H20B 109.5 . . ? C18 C21 H21 110.4 . . ? C22 C21 C18 109.7(16) . . ? C22 C21 H21 110.4 . . ? C22 C21 C26 110.8(16) . . ? C26 C21 C18 105.0(16) . . ? C26 C21 H21 110.4 . . ? C21 C22 H22A 109.7 . . ? C21 C22 H22B 109.7 . . ? C21 C22 C23 110.0(15) . . ? H22A C22 H22B 108.2 . . ? C23 C22 H22A 109.7 . . ? C23 C22 H22B 109.7 . . ? C19 C23 H23 109.4 . . ? C22 C23 C19 105.6(16) . . ? C22 C23 H23 109.4 . . ? C24 C23 C19 110.3(16) . . ? C24 C23 C22 112.7(17) . . ? C24 C23 H23 109.4 . . ? C23 C24 H24A 109.6 . . ? C23 C24 H24B 109.6 . . ? C23 C24 C25 110.3(15) . . ? H24A C24 H24B 108.1 . . ? C25 C24 H24A 109.6 . . ? C25 C24 H24B 109.6 . . ? C20 C25 H25 110.5 . . ? C24 C25 C20 106.3(16) . . ? C24 C25 H25 110.5 . . ? C26 C25 C20 111.0(16) . . ? C26 C25 C24 108.1(17) . . ? C26 C25 H25 110.5 . . ? C21 C26 H26A 109.2 . . ? C21 C26 H26B 109.2 . . ? C25 C26 C21 112.2(15) . . ? C25 C26 H26A 109.2 . . ? C25 C26 H26B 109.2 . . ? H26A C26 H26B 107.9 . . ? C27 N4 C34 111.8(6) . . ? C27 N4 C35 124.5(6) . . ? C34 N4 C35 123.6(6) . . ? N1 C1 Gd1 143.3(4) . . ? N1 C1 C2 104.7(5) . . ? C2 C1 Gd1 111.8(4) . . ? C1 C2 C3 108.9(6) . . ? C16 C2 C1 123.2(6) . . ? C16 C2 C3 127.8(6) . . ? C4 C3 C2 135.3(7) . . ? C8 C3 C2 106.3(5) . . ? C8 C3 C4 118.3(7) . . ? C3 C4 H4 120.6 . . ? C5 C4 C3 118.8(8) . . ? C5 C4 H4 120.6 . . ? C4 C5 H5 119.3 . . ? C4 C5 C6 121.3(7) . . ? C6 C5 H5 119.3 . . ? C5 C6 H6 119.4 . . ? C7 C6 C5 121.2(8) . . ? C7 C6 H6 119.4 . . ? C6 C7 H7 121.5 . . ? C6 C7 C8 117.0(8) . . ? C8 C7 H7 121.5 . . ? C3 C8 N1 107.5(6) . . ? C7 C8 N1 129.2(7) . . ? C7 C8 C3 123.2(7) . . ? N1 C9 H9A 109.2 . . ? N1 C9 H9B 109.2 . . ? N1 C9 C10 112.1(6) . . ? H9A C9 H9B 107.9 . . ? C10 C9 H9A 109.2 . . ? C10 C9 H9B 109.2 . . ? N2 C10 C9 114.1(6) . . ? N2 C10 H10A 108.7 . . ? N2 C10 H10B 108.7 . . ? C9 C10 H10A 108.7 . . ? C9 C10 H10B 108.7 . . ? H10A C10 H10B 107.6 . . ? N3 C16 C2 124.0(6) . . ? N3 C16 H16 118.0 . . ? C2 C16 H16 118.0 . . ? N4 C27 Gd1 147.2(5) . . ? N4 C27 C28 105.6(6) . . ? C28 C27 Gd1 105.6(4) . . ? C42 C28 C29 125.4(6) . . ? C27 C28 C42 124.6(6) . . ? C27 C28 C29 109.9(6) . . ? C30 C29 C28 135.7(7) . . ? C30 C29 C34 119.3(7) . . ? C34 C29 C28 105.0(6) . . ? C29 C30 H30 121.1 . . ? C29 C30 C31 117.8(8) . . ? C31 C30 H30 121.1 . . ? C30 C31 H31 118.8 . . ? C32 C31 C30 122.3(9) . . ? C32 C31 H31 118.8 . . ? C31 C32 H32 119.9 . . ? C33 C32 C31 120.3(8) . . ? C33 C32 H32 119.9 . . ? C32 C33 H33 120.7 . . ? C32 C33 C34 118.5(9) . . ? C34 C33 H33 120.7 . . ? N4 C34 C29 107.7(6) . . ? C33 C34 N4 130.6(8) . . ? C33 C34 C29 121.7(8) . . ? N4 C35 H35A 109.3 . . ? N4 C35 H35B 109.3 . . ? N4 C35 H35C 109.6 . . ? N4 C35 H35D 109.6 . . ? N4 C35 C36 111.5(7) . . ? N4 C35 C36A 110.4(13) . . ? H35A C35 H35B 108.0 . . ? H35C C35 H35D 108.1 . . ? C36 C35 H35A 109.3 . . ? C36 C35 H35B 109.3 . . ? C36A C35 H35C 109.6 . . ? C36A C35 H35D 109.6 . . ? C37 N5 C36 108.5(10) . . ? C41 N5 C36 109.9(11) . . ? C41 N5 C37 111.8(11) . . ? C35 C36 H36A 109.3 . . ? C35 C36 H36B 109.3 . . ? N5 C36 C35 111.6(9) . . ? N5 C36 H36A 109.3 . . ? N5 C36 H36B 109.3 . . ? H36A C36 H36B 108.0 . . ? N5 C37 H37A 109.8 . . ? N5 C37 H37B 109.8 . . ? N5 C37 C38 109.6(11) . . ? H37A C37 H37B 108.2 . . ? C38 C37 H37A 109.8 . . ? C38 C37 H37B 109.8 . . ? C37 C38 H38A 109.9 . . ? C37 C38 H38B 109.9 . . ? H38A C38 H38B 108.3 . . ? C39 C38 C37 109.0(13) . . ? C39 C38 H38A 109.9 . . ? C39 C38 H38B 109.9 . . ? C38 C39 H39A 109.6 . . ? C38 C39 H39B 109.6 . . ? H39A C39 H39B 108.1 . . ? C40 C39 C38 110.3(13) . . ? C40 C39 H39A 109.6 . . ? C40 C39 H39B 109.6 . . ? C39 C40 H40A 110.6 . . ? C39 C40 H40B 110.6 . . ? C39 C40 C41 105.8(12) . . ? H40A C40 H40B 108.7 . . ? C41 C40 H40A 110.6 . . ? C41 C40 H40B 110.6 . . ? N5 C41 C40 113.6(12) . . ? N5 C41 H41A 108.8 . . ? N5 C41 H41B 108.8 . . ? C40 C41 H41A 108.8 . . ? C40 C41 H41B 108.8 . . ? H41A C41 H41B 107.7 . . ? C36A N5A C37A 110(2) . . ? C41A N5A C36A 123(3) . . ? C41A N5A C37A 108(2) . . ? C35 C36A H36C 108.1 . . ? C35 C36A H36D 108.1 . . ? N5A C36A C35 117(2) . . ? N5A C36A H36C 108.1 . . ? N5A C36A H36D 108.1 . . ? H36C C36A H36D 107.3 . . ? N5A C37A H37C 110.1 . . ? N5A C37A H37D 110.1 . . ? N5A C37A C38A 108(2) . . ? H37C C37A H37D 108.4 . . ? C38A C37A H37C 110.1 . . ? C38A C37A H37D 110.1 . . ? C37A C38A H38C 110.5 . . ? C37A C38A H38D 110.5 . . ? H38C C38A H38D 108.7 . . ? C39A C38A C37A 106(2) . . ? C39A C38A H38C 110.5 . . ? C39A C38A H38D 110.5 . . ? C38A C39A H39C 110.0 . . ? C38A C39A H39D 110.0 . . ? H39C C39A H39D 108.3 . . ? C40A C39A C38A 109(2) . . ? C40A C39A H39C 110.0 . . ? C40A C39A H39D 110.0 . . ? C39A C40A H40C 109.6 . . ? C39A C40A H40D 109.6 . . ? C39A C40A C41A 110(2) . . ? H40C C40A H40D 108.1 . . ? C41A C40A H40C 109.6 . . ? C41A C40A H40D 109.6 . . ? N5A C41A C40A 114(2) . . ? N5A C41A H41C 108.9 . . ? N5A C41A H41D 108.9 . . ? C40A C41A H41C 108.9 . . ? C40A C41A H41D 108.9 . . ? H41C C41A H41D 107.7 . . ? C42 N6A Gd1 109.8(8) . . ? C42 N6A C43A 121.4(14) . . ? C43A N6A Gd1 127.1(12) . . ? N6A C43A C44A 112.8(17) . . ? N6A C43A C45A 108.7(16) . . ? N6A C43A C46A 114(2) . . ? C44A C43A C45A 107.4(17) . . ? C44A C43A C46A 108.0(16) . . ? C45A C43A C46A 106.1(16) . . ? C43A C44A H44C 109.3 . . ? C43A C44A H44D 109.3 . . ? C43A C44A C47A 111.7(15) . . ? H44C C44A H44D 107.9 . . ? C47A C44A H44C 109.3 . . ? C47A C44A H44D 109.3 . . ? C43A C45A H45C 108.9 . . ? C43A C45A H45D 109.0 . . ? C43A C45A C49A 113.1(15) . . ? H45C C45A H45D 107.8 . . ? C49A C45A H45C 109.0 . . ? C49A C45A H45D 108.9 . . ? C43A C46A H46C 109.6 . . ? C43A C46A H46D 109.7 . . ? C43A C46A C51A 110.1(15) . . ? H46C C46A H46D 108.2 . . ? C51A C46A H46C 109.7 . . ? C51A C46A H46D 109.6 . . ? C44A C47A H47A 111.5 . . ? C48A C47A C44A 99.9(18) . . ? C48A C47A H47A 111.5 . . ? C52A C47A C44A 110.9(19) . . ? C52A C47A H47A 111.5 . . ? C52A C47A C48A 111(2) . . ? C47A C48A H48C 108.6 . . ? C47A C48A H48D 108.6 . . ? H48C C48A H48D 107.6 . . ? C49A C48A C47A 115(2) . . ? C49A C48A H48C 108.6 . . ? C49A C48A H48D 108.6 . . ? C45A C49A H49A 112.1 . . ? C48A C49A C45A 115(2) . . ? C48A C49A H49A 112.1 . . ? C48A C49A C50A 109(2) . . ? C50A C49A C45A 95.6(17) . . ? C50A C49A H49A 112.1 . . ? C49A C50A H50C 108.6 . . ? C49A C50A H50D 108.6 . . ? H50C C50A H50D 107.6 . . ? C51A C50A C49A 114.5(19) . . ? C51A C50A H50C 108.6 . . ? C51A C50A H50D 108.6 . . ? C46A C51A H51A 111.2 . . ? C50A C51A C46A 116(2) . . ? C50A C51A H51A 111.2 . . ? C50A C51A C52A 109(2) . . ? C52A C51A C46A 97.4(17) . . ? C52A C51A H51A 111.2 . . ? C47A C52A C51A 113.2(19) . . ? C47A C52A H52C 108.9 . . ? C47A C52A H52D 108.9 . . ? C51A C52A H52C 108.9 . . ? C51A C52A H52D 108.9 . . ? H52C C52A H52D 107.8 . . ? N2 C11A H11C 109.6 . . ? N2 C11A H11D 109.6 . . ? N2 C11A C12A 110.3(10) . . ? H11C C11A H11D 108.1 . . ? C12A C11A H11C 109.6 . . ? C12A C11A H11D 109.6 . . ? C13 C12A H12C 109.8 . . ? C13 C12A H12D 109.8 . . ? C11A C12A C13 109.3(11) . . ? C11A C12A H12C 109.8 . . ? C11A C12A H12D 109.8 . . ? H12C C12A H12D 108.3 . . ? C13 C14A H14C 109.4 . . ? C13 C14A H14D 109.4 . . ? H14C C14A H14D 108.0 . . ? C15A C14A C13 111.2(11) . . ? C15A C14A H14C 109.4 . . ? C15A C14A H14D 109.4 . . ? N2 C15A C14A 112.5(11) . . ? N2 C15A H15C 109.1 . . ? N2 C15A H15D 109.1 . . ? C14A C15A H15C 109.1 . . ? C14A C15A H15D 109.1 . . ? H15C C15A H15D 107.8 . . ? N3 C17A C18A 107.7(8) . . ? N3 C17A C19A 107.5(8) . . ? N3 C17A C20A 114.8(9) . . ? C18A C17A C19A 110.1(9) . . ? C18A C17A C20A 108.7(9) . . ? C20A C17A C19A 108.0(9) . . ? C17A C18A H18C 109.5 . . ? C17A C18A H18D 109.5 . . ? C17A C18A C21A 110.5(8) . . ? H18C C18A H18D 108.1 . . ? C21A C18A H18C 109.5 . . ? C21A C18A H18D 109.5 . . ? C17A C19A H19C 109.6 . . ? C17A C19A H19D 109.6 . . ? H19C C19A H19D 108.1 . . ? C23A C19A C17A 110.3(8) . . ? C23A C19A H19C 109.6 . . ? C23A C19A H19D 109.6 . . ? C17A C20A H20C 109.6 . . ? C17A C20A H20D 109.6 . . ? C17A C20A C25A 110.1(9) . . ? H20C C20A H20D 108.2 . . ? C25A C20A H20C 109.6 . . ? C25A C20A H20D 109.6 . . ? C18A C21A H21A 110.2 . . ? C22A C21A C18A 109.1(9) . . ? C22A C21A H21A 110.2 . . ? C22A C21A C26A 110.6(10) . . ? C26A C21A C18A 106.6(9) . . ? C26A C21A H21A 110.2 . . ? C21A C22A H22C 109.3 . . ? C21A C22A H22D 109.3 . . ? C21A C22A C23A 111.5(10) . . ? H22C C22A H22D 108.0 . . ? C23A C22A H22C 109.3 . . ? C23A C22A H22D 109.3 . . ? C19A C23A H23A 110.0 . . ? C22A C23A C19A 108.5(9) . . ? C22A C23A H23A 110.0 . . ? C24A C23A C19A 108.9(10) . . ? C24A C23A C22A 109.3(10) . . ? C24A C23A H23A 110.0 . . ? C23A C24A H24C 109.5 . . ? C23A C24A H24D 109.5 . . ? C23A C24A C25A 110.6(9) . . ? H24C C24A H24D 108.1 . . ? C25A C24A H24C 109.5 . . ? C25A C24A H24D 109.5 . . ? C20A C25A H25A 109.9 . . ? C24A C25A C20A 108.7(9) . . ? C24A C25A H25A 109.9 . . ? C26A C25A C20A 107.7(9) . . ? C26A C25A C24A 110.7(10) . . ? C26A C25A H25A 109.9 . . ? C21A C26A H26C 109.6 . . ? C21A C26A H26D 109.6 . . ? C25A C26A C21A 110.3(9) . . ? C25A C26A H26C 109.6 . . ? C25A C26A H26D 109.6 . . ? H26C C26A H26D 108.1 . . ? O1 C53A H53C 109.5 . . ? O1 C53A H53D 109.5 . . ? H53C C53A H53D 108.1 . . ? C54A C53A O1 110.7(14) . . ? C54A C53A H53C 109.5 . . ? C54A C53A H53D 109.5 . . ? C53A C54A H54C 110.5 . . ? C53A C54A H54D 110.5 . . ? C53A C54A C55A 105.9(16) . . ? H54C C54A H54D 108.7 . . ? C55A C54A H54C 110.5 . . ? C55A C54A H54D 110.5 . . ? C54A C55A H55C 110.2 . . ? C54A C55A H55D 110.2 . . ? C54A C55A C56A 107.6(16) . . ? H55C C55A H55D 108.5 . . ? C56A C55A H55C 110.2 . . ? C56A C55A H55D 110.2 . . ? O1 C56A H56C 110.5 . . ? O1 C56A H56D 110.5 . . ? C55A C56A O1 106.2(14) . . ? C55A C56A H56C 110.5 . . ? C55A C56A H56D 110.5 . . ? H56C C56A H56D 108.7 . . ? H1AA C1A H1AB 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? C1B C1A H1AA 109.5 . . ? C1B C1A H1AB 109.5 . . ? C1B C1A H1AC 109.5 . . ? C1A C1B H1BA 108.8 . . ? C1A C1B H1BB 108.8 . . ? H1BA C1B H1BB 107.7 . . ? C1C C1B C1A 114(2) . . ? C1C C1B H1BA 108.8 . . ? C1C C1B H1BB 108.8 . . ? C1B C1C H1CA 109.0 . . ? C1B C1C H1CB 109.0 . . ? C1B C1C C1D 113(2) . . ? H1CA C1C H1CB 107.8 . . ? C1D C1C H1CA 109.0 . . ? C1D C1C H1CB 109.0 . . ? C1C C1D H1DA 109.0 . . ? C1C C1D H1DB 109.0 . . ? H1DA C1D H1DB 107.8 . . ? C1E C1D C1C 113(2) . . ? C1E C1D H1DA 109.0 . . ? C1E C1D H1DB 109.0 . . ? C1D C1E H1EA 109.1 . . ? C1D C1E H1EB 109.1 . . ? C1D C1E C1F 112(2) . . ? H1EA C1E H1EB 107.8 . . ? C1F C1E H1EA 109.1 . . ? C1F C1E H1EB 109.1 . . ? C1E C1F H1FA 109.4 . . ? C1E C1F H1FB 109.4 . . ? C1E C1F H1FC 109.7 . . ? H1FA C1F H1FB 109.5 . . ? H1FA C1F H1FC 109.5 . . ? H1FB C1F H1FC 109.5 . . ? Si1 C58A H58D 109.5 . . ? Si1 C58A H58E 109.5 . . ? Si1 C58A H58F 109.5 . . ? H58D C58A H58E 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? Si1 C59A H59D 109.5 . . ? Si1 C59A H59E 109.5 . . ? Si1 C59A H59F 109.5 . . ? H59D C59A H59E 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? Si1 C60A H60D 109.5 . . ? Si1 C60A H60E 109.5 . . ? Si1 C60A H60F 109.5 . . ? H60D C60A H60E 109.5 . . ? H60D C60A H60F 109.5 . . ? H60E C60A H60F 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 Gd1 N6 C43 C44 -68.3(15) . . . . ? Gd1 N6 C43 C45 50.1(16) . . . . ? Gd1 N6 C43 C46 169.7(11) . . . . ? Gd1 O1 C53 C54 -161.0(14) . . . . ? Gd1 O1 C56 C55 160.8(15) . . . . ? Gd1 O1 C53A C54A -171.6(16) . . . . ? Gd1 O1 C56A C55A -178.2(14) . . . . ? Gd1 N3 C17 C18 -52(2) . . . . ? Gd1 N3 C17 C19 67.9(19) . . . . ? Gd1 N3 C17 C20 -173.0(14) . . . . ? Gd1 N3 C16 C2 0.3(8) . . . . ? Gd1 N3 C17A C18A -66.9(11) . . . . ? Gd1 N3 C17A C19A 51.7(12) . . . . ? Gd1 N3 C17A C20A 171.9(8) . . . . ? Gd1 C1 C2 C3 175.2(4) . . . . ? Gd1 C1 C2 C16 -1.6(8) . . . . ? Gd1 C27 C28 C42 -10.7(8) . . . . ? Gd1 C27 C28 C29 168.3(4) . . . . ? Gd1 N6A C43A C44A -151(3) . . . . ? Gd1 N6A C43A C45A -32(4) . . . . ? Gd1 N6A C43A C46A 86(3) . . . . ? C42 N6 C43 C44 112.9(16) . . . . ? C42 N6 C43 C45 -128.7(16) . . . . ? C42 N6 C43 C46 -9(2) . . . . ? C42 C28 C29 C30 0.7(13) . . . . ? C42 C28 C29 C34 -179.8(6) . . . . ? C42 N6A C43A C44A 46(5) . . . . ? C42 N6A C43A C45A 165(4) . . . . ? C42 N6A C43A C46A -77(4) . . . . ? N6 C42 C28 C27 3.8(15) . . . . ? N6 C42 C28 C29 -175.0(12) . . . . ? N6 C43 C44 C47 171.5(10) . . . . ? N6 C43 C45 C49 -173.3(10) . . . . ? N6 C43 C46 C51 -178.1(12) . . . . ? C43 C44 C47 C48 -55.9(14) . . . . ? C43 C44 C47 C52 62.0(13) . . . . ? C43 C45 C49 C48 58.9(14) . . . . ? C43 C45 C49 C50 -61.5(14) . . . . ? C43 C46 C51 C50 59.4(13) . . . . ? C43 C46 C51 C52 -60.2(13) . . . . ? C44 C43 C45 C49 -55.9(12) . . . . ? C44 C43 C46 C51 59.4(12) . . . . ? C44 C47 C48 C49 64.0(14) . . . . ? C44 C47 C52 C51 -66.0(12) . . . . ? C45 C43 C44 C47 55.7(12) . . . . ? C45 C43 C46 C51 -59.4(12) . . . . ? C45 C49 C50 C51 62.9(13) . . . . ? C46 C43 C44 C47 -61.3(12) . . . . ? C46 C43 C45 C49 61.3(12) . . . . ? C46 C51 C52 C47 66.0(13) . . . . ? C47 C48 C49 C45 -64.6(13) . . . . ? C47 C48 C49 C50 50.0(16) . . . . ? C48 C47 C52 C51 46.9(15) . . . . ? C48 C49 C50 C51 -52.4(15) . . . . ? C49 C50 C51 C46 -63.0(12) . . . . ? C49 C50 C51 C52 51.8(14) . . . . ? C50 C51 C52 C47 -50.1(14) . . . . ? C52 C47 C48 C49 -47.6(15) . . . . ? C58 Si1 C57 Gd1 178.2(14) . . . . ? C59 Si1 C57 Gd1 58.0(14) . . . . ? C60 Si1 C57 Gd1 -57.2(18) . . . . ? O1 C53 C54 C55 11(3) . . . . ? O1 C53A C54A C55A -1(3) . . . . ? C53 O1 C56 C55 8(2) . . . . ? C53 C54 C55 C56 -6(3) . . . . ? C54 C55 C56 O1 -1(3) . . . . ? C56 O1 C53 C54 -12(2) . . . . ? N1 C1 C2 C3 -1.1(7) . . . . ? N1 C1 C2 C16 -178.0(6) . . . . ? N1 C9 C10 N2 174.8(6) . . . . ? N2 C11 C12 C13 -52(3) . . . . ? N2 C11A C12A C13 -61.0(16) . . . . ? C13 C14 C15 N2 58(3) . . . . ? C13 C14A C15A N2 53.7(18) . . . . ? C11 N2 C15 C14 -63(2) . . . . ? C11 N2 C10 C9 80(2) . . . . ? C12 C13 C14 C15 -50(3) . . . . ? C14 C13 C12 C11 46(3) . . . . ? C15 N2 C11 C12 61(3) . . . . ? C15 N2 C10 C9 -160.5(18) . . . . ? N3 C17 C18 C21 171.7(16) . . . . ? N3 C17 C19 C23 -178.1(17) . . . . ? N3 C17 C20 C25 178.3(16) . . . . ? N3 C17A C18A C21A 174.5(9) . . . . ? N3 C17A C19A C23A -175.2(9) . . . . ? N3 C17A C20A C25A -179.7(9) . . . . ? C17 N3 C16 C2 -179.5(11) . . . . ? C17 C18 C21 C22 -55(2) . . . . ? C17 C18 C21 C26 64(2) . . . . ? C17 C19 C23 C22 63(2) . . . . ? C17 C19 C23 C24 -59(2) . . . . ? C17 C20 C25 C24 63(2) . . . . ? C17 C20 C25 C26 -54(2) . . . . ? C18 C17 C19 C23 -59(2) . . . . ? C18 C17 C20 C25 57.0(19) . . . . ? C18 C21 C22 C23 62(2) . . . . ? C18 C21 C26 C25 -60(2) . . . . ? C19 C17 C18 C21 53(2) . . . . ? C19 C17 C20 C25 -62.1(19) . . . . ? C19 C23 C24 C25 61(2) . . . . ? C20 C17 C18 C21 -64(2) . . . . ? C20 C17 C19 C23 58(2) . . . . ? C20 C25 C26 C21 57(2) . . . . ? C21 C22 C23 C19 -66(2) . . . . ? C21 C22 C23 C24 55(2) . . . . ? C22 C21 C26 C25 58(2) . . . . ? C22 C23 C24 C25 -57(2) . . . . ? C23 C24 C25 C20 -61(2) . . . . ? C23 C24 C25 C26 58(2) . . . . ? C24 C25 C26 C21 -59(2) . . . . ? C26 C21 C22 C23 -54(2) . . . . ? N4 C27 C28 C42 179.5(6) . . . . ? N4 C27 C28 C29 -1.5(8) . . . . ? N4 C35 C36 N5 178.2(10) . . . . ? N4 C35 C36A N5A 165(3) . . . . ? C1 N1 C8 C3 1.8(8) . . . . ? C1 N1 C8 C7 178.5(7) . . . . ? C1 N1 C9 C10 98.5(8) . . . . ? C1 C2 C3 C4 179.7(8) . . . . ? C1 C2 C3 C8 2.2(8) . . . . ? C1 C2 C16 N3 1.0(11) . . . . ? C2 C3 C4 C5 -179.2(8) . . . . ? C2 C3 C8 N1 -2.4(7) . . . . ? C2 C3 C8 C7 -179.3(6) . . . . ? C3 C2 C16 N3 -175.3(7) . . . . ? C3 C4 C5 C6 1.1(12) . . . . ? C4 C3 C8 N1 179.6(6) . . . . ? C4 C3 C8 C7 2.7(10) . . . . ? C4 C5 C6 C7 -1.2(13) . . . . ? C5 C6 C7 C8 1.9(12) . . . . ? C6 C7 C8 N1 -178.9(7) . . . . ? C6 C7 C8 C3 -2.7(11) . . . . ? C8 N1 C1 Gd1 -174.7(6) . . . . ? C8 N1 C1 C2 -0.4(8) . . . . ? C8 N1 C9 C10 -78.5(8) . . . . ? C8 C3 C4 C5 -1.8(11) . . . . ? C9 N1 C1 Gd1 8.1(12) . . . . ? C9 N1 C1 C2 -177.6(6) . . . . ? C9 N1 C8 C3 179.1(6) . . . . ? C9 N1 C8 C7 -4.3(11) . . . . ? C10 N2 C11 C12 -176.3(18) . . . . ? C10 N2 C15 C14 178.6(15) . . . . ? C10 N2 C11A C12A -176.7(10) . . . . ? C10 N2 C15A C14A 176.7(11) . . . . ? C16 N3 C17 C18 127.5(16) . . . . ? C16 N3 C17 C19 -112.3(17) . . . . ? C16 N3 C17 C20 7(2) . . . . ? C16 N3 C17A C18A 113.5(10) . . . . ? C16 N3 C17A C19A -127.9(10) . . . . ? C16 N3 C17A C20A -7.7(13) . . . . ? C16 C2 C3 C4 -3.6(13) . . . . ? C16 C2 C3 C8 178.9(7) . . . . ? C27 N4 C34 C29 -0.5(8) . . . . ? C27 N4 C34 C33 178.1(8) . . . . ? C27 N4 C35 C36 -89.4(11) . . . . ? C27 N4 C35 C36A -105(3) . . . . ? C27 C28 C29 C30 -178.3(8) . . . . ? C27 C28 C29 C34 1.2(8) . . . . ? C28 C42 N6 Gd1 6.1(16) . . . . ? C28 C42 N6 C43 -174.9(10) . . . . ? C28 C42 N6A Gd1 13(4) . . . . ? C28 C42 N6A C43A 179(2) . . . . ? C28 C29 C30 C31 178.8(8) . . . . ? C28 C29 C34 N4 -0.4(8) . . . . ? C28 C29 C34 C33 -179.2(7) . . . . ? C29 C30 C31 C32 0.0(14) . . . . ? C30 C29 C34 N4 179.2(7) . . . . ? C30 C29 C34 C33 0.4(11) . . . . ? C30 C31 C32 C33 0.9(15) . . . . ? C31 C32 C33 C34 -1.2(14) . . . . ? C32 C33 C34 N4 -177.9(8) . . . . ? C32 C33 C34 C29 0.5(12) . . . . ? C34 N4 C27 Gd1 -160.4(7) . . . . ? C34 N4 C27 C28 1.3(8) . . . . ? C34 N4 C35 C36 86.4(11) . . . . ? C34 N4 C35 C36A 71(3) . . . . ? C34 C29 C30 C31 -0.7(12) . . . . ? C35 N4 C27 Gd1 15.8(13) . . . . ? C35 N4 C27 C28 177.5(6) . . . . ? C35 N4 C34 C29 -176.8(6) . . . . ? C35 N4 C34 C33 1.8(12) . . . . ? N5 C37 C38 C39 56.5(19) . . . . ? C36 N5 C37 C38 -178.1(12) . . . . ? C36 N5 C41 C40 -179.1(11) . . . . ? C37 N5 C36 C35 -158.7(13) . . . . ? C37 N5 C41 C40 60.4(18) . . . . ? C37 C38 C39 C40 -60(2) . . . . ? C38 C39 C40 C41 58.8(19) . . . . ? C39 C40 C41 N5 -59.6(18) . . . . ? C41 N5 C36 C35 78.8(15) . . . . ? C41 N5 C37 C38 -56.8(18) . . . . ? N5A C37A C38A C39A 69(4) . . . . ? C36A N5A C37A C38A 154(4) . . . . ? C36A N5A C41A C40A -169(4) . . . . ? C37A N5A C36A C35 172(4) . . . . ? C37A N5A C41A C40A 60(5) . . . . ? C37A C38A C39A C40A -60(4) . . . . ? C38A C39A C40A C41A 52(5) . . . . ? C39A C40A C41A N5A -53(5) . . . . ? C41A N5A C36A C35 42(6) . . . . ? C41A N5A C37A C38A -68(4) . . . . ? N6A C42 C28 C27 -2(3) . . . . ? N6A C42 C28 C29 180(3) . . . . ? N6A C43A C44A C47A -176(2) . . . . ? N6A C43A C45A C49A -167(2) . . . . ? N6A C43A C46A C51A -167.0(19) . . . . ? C43A C44A C47A C48A -71(2) . . . . ? C43A C44A C47A C52A 46(3) . . . . ? C43A C45A C49A C48A 40(3) . . . . ? C43A C45A C49A C50A -74(2) . . . . ? C43A C46A C51A C50A 42(3) . . . . ? C43A C46A C51A C52A -73(2) . . . . ? C44A C43A C45A C49A -44(2) . . . . ? C44A C43A C46A C51A 67(2) . . . . ? C44A C47A C48A C49A 64(3) . . . . ? C44A C47A C52A C51A -59(3) . . . . ? C45A C43A C44A C47A 65(2) . . . . ? C45A C43A C46A C51A -48(2) . . . . ? C45A C49A C50A C51A 62(2) . . . . ? C46A C43A C44A C47A -49(2) . . . . ? C46A C43A C45A C49A 71(2) . . . . ? C46A C51A C52A C47A 69(2) . . . . ? C47A C48A C49A C45A -52(3) . . . . ? C47A C48A C49A C50A 54(3) . . . . ? C48A C47A C52A C51A 51(3) . . . . ? C48A C49A C50A C51A -57(3) . . . . ? C49A C50A C51A C46A -54(3) . . . . ? C49A C50A C51A C52A 55(3) . . . . ? C50A C51A C52A C47A -52(3) . . . . ? C52A C47A C48A C49A -54(3) . . . . ? C11A N2 C10 C9 63.7(14) . . . . ? C11A N2 C15A C14A -57.7(15) . . . . ? C12A C13 C14A C15A -52.7(16) . . . . ? C14A C13 C12A C11A 56.2(16) . . . . ? C15A N2 C10 C9 -173.1(11) . . . . ? C15A N2 C11A C12A 61.1(14) . . . . ? C17A N3 C16 C2 179.9(8) . . . . ? C17A C18A C21A C22A -58.3(13) . . . . ? C17A C18A C21A C26A 61.2(12) . . . . ? C17A C19A C23A C22A 58.0(13) . . . . ? C17A C19A C23A C24A -60.9(12) . . . . ? C17A C20A C25A C24A 59.5(12) . . . . ? C17A C20A C25A C26A -60.4(12) . . . . ? C18A C17A C19A C23A -58.2(12) . . . . ? C18A C17A C20A C25A 59.7(11) . . . . ? C18A C21A C22A C23A 59.7(13) . . . . ? C18A C21A C26A C25A -62.5(12) . . . . ? C19A C17A C18A C21A 57.5(12) . . . . ? C19A C17A C20A C25A -59.8(11) . . . . ? C19A C23A C24A C25A 60.4(13) . . . . ? C20A C17A C18A C21A -60.6(12) . . . . ? C20A C17A C19A C23A 60.4(12) . . . . ? C20A C25A C26A C21A 62.6(12) . . . . ? C21A C22A C23A C19A -60.1(13) . . . . ? C21A C22A C23A C24A 58.5(13) . . . . ? C22A C21A C26A C25A 56.0(13) . . . . ? C22A C23A C24A C25A -58.0(13) . . . . ? C23A C24A C25A C20A -59.8(13) . . . . ? C23A C24A C25A C26A 58.3(13) . . . . ? C24A C25A C26A C21A -56.0(12) . . . . ? C26A C21A C22A C23A -57.3(13) . . . . ? C53A O1 C56A C55A 26(2) . . . . ? C53A C54A C55A C56A 18(3) . . . . ? C54A C55A C56A O1 -29(3) . . . . ? C56A O1 C53A C54A -16(3) . . . . ? C1A C1B C1C C1D -172(4) . . . . ? C1B C1C C1D C1E 86(4) . . . . ? C1C C1D C1E C1F 161(4) . . . . ? C58A Si1 C57 Gd1 161.0(11) . . . . ? C59A Si1 C57 Gd1 40.9(11) . . . . ? C60A Si1 C57 Gd1 -82.1(12) . . . . ? _shelx_res_file ; TITL 190122a_0m_a.res in P-1 3e.res created by SHELXL-2018/3 at 20:27:22 on 16-Apr-2024 CELL 0.71073 10.6574 12.773 23.3807 102.815 94.392 94.981 ZERR 2 0.0012 0.0014 0.0025 0.002 0.002 0.002 LATT 1 SFAC C H Gd N O Si UNIT 126 188 2 12 2 2 SADI C36A C35 C36 C35 RIGU C1A C1B C1C C1D C1E C1F SIMU 0.01 0.02 2 N6 C43 C44 C45 C46 C47 C48 C49 C50 C51 C52 C43A C44A C45A = C46A C47A C48A C49A C50A C51A C52A N6A C42 GD1 DANG 2.53 C1A C1C C1D C1F SADI C54 C53 C54A C53A C55 C54 C55A C54A C56A C55A C56 C55 SADI 0.04 C1A C1C C1C C1E C1B C1D C1D C1F SADI N5A C36A N5 C36 N5 C37 N5A C37A N5A C41A N5 C41 SIMU C1A C1B C1C C1D C1E C1F DFIX 1.52 C1A C1B C1B C1C C1C C1D C1D C1E C1E C1F SADI N3 C17A N3 C17 SADI C1A C1B C1B C1C C1C C1D C1D C1E C1E C1F SADI C38A C37A C38 C37 C39A C38A C39 C38 C40A C39A C40 C39 C41A C40A C41 C40 SIMU 0.01 0.02 2 N2 C13 C11 C12 C14 C15 C11A C12A C14A C15A SADI N2 C15A N2 C15 N2 C11A N2 C11 SIMU 0.01 0.02 2 O1 C53 C54 C55 C56 C53A C54A C55A C56A SADI C15 C14 C15A C14A C14A C13 C14 C13 C13 C12 C13 C12A C12A C11A C12 C11 SADI O1 C53 O1 C53A O1 C56 O1 C56A SIMU 0.01 0.02 2 C35 N5 C36 C37 C38 C39 C40 C41 N5A C36A C37A C38A C39A = C40A C41A SADI N6 C43 N6A C43A SIMU 0.01 0.02 2 N3 C17 C18 C19 C21 C22 C23 C24 C17A C18A C19A C20A C21A = C22A C23A C24A C25A C26A C20 C25 C26 SADI N6 C42 N6A C42 SADI Gd1 N6 Gd1 N6A DANG 2.54 C1B C1D C1C C1E SIMU 0.01 0.02 2 Si1 C58 C59 C60 C58A C59A C60A SADI Si1 C60 Si1 C60A Si1 C59A Si1 C59 Si1 C58A Si1 C58 L.S. 10 PLAN 2 SIZE 0.19 0.21 0.22 TEMP 26.85 CONF FREE C54 C56 MORE -1 BOND $H fmap 2 acta OMIT -1 -2 1 OMIT 0 -2 3 OMIT 0 -1 2 OMIT 1 1 1 REM REM REM SAME 0.02 0.04 Gd1 C42 N6A C43A > C52A WGHT 0.074000 3.054300 FVAR 0.27064 0.54784 0.76563 0.36336 0.71448 0.33867 0.39366 GD1 3 0.769443 0.284017 0.249525 11.00000 0.05331 0.05040 = 0.04277 0.01226 0.00638 0.01267 C42 1 0.510924 0.378569 0.222356 11.00000 0.05436 0.03550 = 0.06237 0.00750 0.01135 0.01045 PART 1 AFIX 43 H42 2 0.450038 0.424557 0.217346 51.00000 -1.20000 AFIX 43 PART 2 H42A 2 0.453035 0.425286 0.214559 -51.00000 -1.20000 AFIX 0 PART 1 N6 4 0.615952 0.420724 0.251899 51.00000 0.05138 0.04025 = 0.05604 0.00454 0.01256 0.00773 C43 1 0.632611 0.536006 0.280449 51.00000 0.06140 0.03596 = 0.06545 0.01110 0.01032 0.00578 C44 1 0.644722 0.548325 0.346602 51.00000 0.09172 0.05699 = 0.07812 0.00783 0.01253 0.00882 AFIX 23 H44A 2 0.708125 0.504165 0.357346 51.00000 -1.20000 H44B 2 0.564650 0.522836 0.358551 51.00000 -1.20000 AFIX 0 C45 1 0.754893 0.581552 0.261234 51.00000 0.07162 0.05245 = 0.09308 0.00269 0.02087 -0.00049 AFIX 23 H45A 2 0.744398 0.576928 0.219139 51.00000 -1.20000 H45B 2 0.822296 0.538742 0.269055 51.00000 -1.20000 AFIX 0 C46 1 0.527856 0.603239 0.265015 51.00000 0.07583 0.04688 = 0.08477 0.01082 0.00449 0.01226 AFIX 23 H46A 2 0.448278 0.576066 0.276705 51.00000 -1.20000 H46B 2 0.517796 0.596795 0.222751 51.00000 -1.20000 AFIX 0 C47 1 0.683400 0.669954 0.380249 51.00000 0.09679 0.06385 = 0.08791 0.00779 0.00687 0.01671 AFIX 13 H47 2 0.694819 0.678051 0.423055 51.00000 -1.20000 AFIX 0 C48 1 0.806287 0.704478 0.355969 51.00000 0.09206 0.06649 = 0.10123 0.00879 0.00331 0.00547 AFIX 23 H48A 2 0.838686 0.776581 0.378080 51.00000 -1.20000 H48B 2 0.868561 0.656265 0.362564 51.00000 -1.20000 AFIX 0 C49 1 0.793216 0.704417 0.295296 51.00000 0.08459 0.06455 = 0.10188 0.00569 0.01430 0.00071 AFIX 13 H49 2 0.872816 0.732837 0.283192 51.00000 -1.20000 AFIX 0 C50 1 0.685421 0.763869 0.278068 51.00000 0.08400 0.05846 = 0.10180 0.01913 0.02060 0.00860 AFIX 23 H50A 2 0.705862 0.840482 0.295156 51.00000 -1.20000 H50B 2 0.675975 0.753753 0.235541 51.00000 -1.20000 AFIX 0 C51 1 0.562542 0.726468 0.297847 51.00000 0.07737 0.05754 = 0.08947 0.01579 0.01127 0.01223 AFIX 13 H51 2 0.495894 0.769894 0.288349 51.00000 -1.20000 AFIX 0 C52 1 0.573375 0.726944 0.361861 51.00000 0.08662 0.06639 = 0.08856 0.00695 0.01026 0.01317 AFIX 23 H52A 2 0.495446 0.692048 0.371093 51.00000 -1.20000 H52B 2 0.583663 0.801107 0.384548 51.00000 -1.20000 AFIX 0 SAME 0.02 0.04 Si1 C58A > C60A PART 0 SI1 6 0.795880 0.317731 0.086750 11.00000 0.11310 0.07506 = 0.04966 0.01822 0.00310 0.00655 PART 1 C58 1 0.903627 0.366993 0.037382 71.00000 0.14061 0.07879 = 0.06018 0.01302 0.01891 0.01980 AFIX 137 H58A 2 0.856016 0.398336 0.010162 71.00000 -1.50000 H58B 2 0.943067 0.307648 0.015941 71.00000 -1.50000 H58C 2 0.967513 0.420470 0.060513 71.00000 -1.50000 AFIX 0 C59 1 0.657073 0.399747 0.089216 71.00000 0.11566 0.09766 = 0.06885 0.02175 -0.01860 -0.00824 AFIX 137 H59A 2 0.681782 0.470572 0.113722 71.00000 -1.50000 H59B 2 0.588970 0.364910 0.105116 71.00000 -1.50000 H59C 2 0.629688 0.405580 0.050069 71.00000 -1.50000 AFIX 0 C60 1 0.731351 0.177716 0.047787 71.00000 0.13240 0.10240 = 0.07751 0.01480 0.00344 -0.00633 AFIX 137 H60A 2 0.710741 0.175073 0.006760 71.00000 -1.50000 H60B 2 0.656481 0.156752 0.064643 71.00000 -1.50000 H60C 2 0.793573 0.129155 0.051874 71.00000 -1.50000 AFIX 0 PART 0 C57 1 0.854945 0.326881 0.162480 11.00000 0.08481 0.08453 = 0.05611 0.02554 0.02475 0.02183 AFIX 23 H57A 2 0.888360 0.402186 0.176156 11.00000 -1.20000 H57B 2 0.928774 0.287408 0.158687 11.00000 -1.20000 AFIX 0 SAME 0.02 0.04 O1 C53A > C56A O1 5 0.881162 0.123146 0.240235 11.00000 0.09157 0.08851 = 0.12092 0.05251 0.03605 0.04672 PART 1 C53 1 0.887618 0.050876 0.278526 21.00000 0.11026 0.10850 = 0.14673 0.06848 0.04987 0.04301 AFIX 23 H53A 2 0.896158 0.091410 0.319201 21.00000 -1.20000 H53B 2 0.810173 0.002151 0.271851 21.00000 -1.20000 AFIX 0 C54 1 0.990281 -0.008108 0.268295 21.00000 0.11806 0.12516 = 0.15418 0.06856 0.04209 0.04081 AFIX 23 H54A 2 0.961813 -0.082693 0.249044 21.00000 -1.20000 H54B 2 1.039768 -0.006490 0.305129 21.00000 -1.20000 AFIX 0 C55 1 1.065562 0.042573 0.230438 21.00000 0.11627 0.12303 = 0.15201 0.06653 0.03763 0.03951 AFIX 23 H55A 2 1.147062 0.073617 0.251416 21.00000 -1.20000 H55B 2 1.080025 -0.011034 0.195769 21.00000 -1.20000 AFIX 0 C56 1 1.001367 0.123099 0.213648 21.00000 0.11196 0.10909 = 0.14600 0.05915 0.04381 0.04345 AFIX 23 H56A 2 0.985948 0.108485 0.171051 21.00000 -1.20000 H56B 2 1.051005 0.192779 0.227476 21.00000 -1.20000 AFIX 0 PART 0 N1 4 1.083223 0.422731 0.322109 11.00000 0.05923 0.06625 = 0.04867 0.01381 0.01046 -0.00841 SAME 0.02 0.04 N2 C13 C11A C12A C14A C15A N2 4 1.193941 0.611023 0.228728 11.00000 0.06595 0.09265 = 0.08691 0.05030 0.00841 -0.00698 C13 1 1.214708 0.722788 0.133518 11.00000 0.10229 0.11628 = 0.11244 0.06286 0.00413 -0.01033 PART 1 AFIX 23 H13A 2 1.266454 0.733689 0.102534 41.00000 -1.20000 H13B 2 1.144598 0.766200 0.132626 41.00000 -1.20000 AFIX 23 PART 2 H13C 2 1.267671 0.749569 0.106806 -41.00000 -1.20000 H13D 2 1.129037 0.739178 0.125006 -41.00000 -1.20000 AFIX 0 PART 1 C11 1 1.107010 0.577100 0.174311 41.00000 0.08355 0.10853 = 0.08843 0.05186 0.00994 -0.00841 AFIX 23 H11A 2 1.029988 0.611647 0.180231 41.00000 -1.20000 H11B 2 1.084526 0.499654 0.166341 41.00000 -1.20000 AFIX 0 C12 1 1.163322 0.605025 0.121429 41.00000 0.09054 0.11504 = 0.09537 0.05227 0.00895 -0.01001 AFIX 23 H12A 2 1.231076 0.560537 0.110952 41.00000 -1.20000 H12B 2 1.098873 0.589048 0.088191 41.00000 -1.20000 AFIX 0 C14 1 1.292902 0.760693 0.192302 41.00000 0.08669 0.10380 = 0.11280 0.05852 0.01010 -0.01389 AFIX 23 H14A 2 1.311695 0.838583 0.200859 41.00000 -1.20000 H14B 2 1.372506 0.729181 0.190366 41.00000 -1.20000 AFIX 0 C15 1 1.224088 0.729316 0.241541 41.00000 0.07810 0.09837 = 0.10554 0.05360 0.00991 -0.01236 AFIX 23 H15A 2 1.276935 0.753658 0.278626 41.00000 -1.20000 H15B 2 1.146629 0.763882 0.245130 41.00000 -1.20000 AFIX 0 SAME 0.02 0.04 N3 C17A > C26A PART 0 N3 4 0.741730 0.265752 0.358298 11.00000 0.06611 0.05396 = 0.04875 0.01335 0.01771 0.00402 PART 1 C17 1 0.626976 0.212527 0.377649 61.00000 0.07013 0.04805 = 0.06478 0.02013 0.02017 0.00647 C18 1 0.511399 0.260221 0.357232 61.00000 0.06985 0.05165 = 0.07279 0.01866 0.01899 0.00809 AFIX 23 H18A 2 0.511222 0.258344 0.315523 61.00000 -1.20000 H18B 2 0.514605 0.335075 0.378309 61.00000 -1.20000 AFIX 0 C19 1 0.617693 0.089867 0.349563 61.00000 0.07331 0.04753 = 0.07269 0.01922 0.01710 0.00109 AFIX 23 H19A 2 0.614274 0.078304 0.307020 61.00000 -1.20000 H19B 2 0.692194 0.060362 0.363219 61.00000 -1.20000 AFIX 0 C20 1 0.629790 0.225323 0.444615 61.00000 0.07461 0.05345 = 0.06932 0.02068 0.02516 0.00854 AFIX 23 H20A 2 0.640061 0.301476 0.463908 61.00000 -1.20000 H20B 2 0.701563 0.192826 0.458573 61.00000 -1.20000 AFIX 0 C21 1 0.386152 0.195646 0.368259 61.00000 0.07236 0.06053 = 0.08083 0.01809 0.02131 0.00680 AFIX 13 H21 2 0.311758 0.224658 0.352953 61.00000 -1.20000 AFIX 0 C22 1 0.385155 0.077946 0.339282 61.00000 0.07342 0.05721 = 0.08769 0.01716 0.02040 0.00344 AFIX 23 H22A 2 0.390817 0.069604 0.297330 61.00000 -1.20000 H22B 2 0.306424 0.038707 0.344571 61.00000 -1.20000 AFIX 0 C23 1 0.497585 0.031351 0.366545 61.00000 0.07871 0.05495 = 0.08461 0.01947 0.01449 -0.00049 AFIX 13 H23 2 0.493325 -0.046201 0.349030 61.00000 -1.20000 AFIX 0 C24 1 0.500896 0.049254 0.432603 61.00000 0.08145 0.05951 = 0.08240 0.02472 0.02198 -0.00097 AFIX 23 H24A 2 0.574834 0.020973 0.447786 61.00000 -1.20000 H24B 2 0.426244 0.010889 0.442683 61.00000 -1.20000 AFIX 0 C25 1 0.505384 0.170600 0.461015 61.00000 0.07902 0.05898 = 0.07680 0.02602 0.02660 0.00547 AFIX 13 H25 2 0.505925 0.182378 0.503907 61.00000 -1.20000 AFIX 0 C26 1 0.390747 0.212295 0.435371 61.00000 0.07461 0.06662 = 0.08120 0.02361 0.02509 0.00794 AFIX 23 H26A 2 0.391938 0.288699 0.452984 61.00000 -1.20000 H26B 2 0.314839 0.175313 0.445212 61.00000 -1.20000 AFIX 0 PART 0 N4 4 0.492180 0.089333 0.171352 11.00000 0.06485 0.04872 = 0.06767 0.00601 0.00886 0.00366 C1 1 0.962011 0.371698 0.319483 11.00000 0.05671 0.06836 = 0.04422 0.01636 0.00314 -0.00240 C2 1 0.948640 0.360275 0.377873 11.00000 0.07050 0.05486 = 0.03861 0.01173 0.01051 0.00400 C3 1 1.066464 0.404217 0.414683 11.00000 0.06358 0.05280 = 0.04726 0.01077 0.00585 0.00406 C4 1 1.109366 0.415918 0.473765 11.00000 0.09393 0.07503 = 0.04663 0.01716 0.00323 0.01638 AFIX 43 H4 2 1.057371 0.391569 0.499347 11.00000 -1.20000 AFIX 0 C5 1 1.228816 0.463652 0.493416 11.00000 0.09509 0.08671 = 0.05797 0.00125 -0.02514 0.02244 AFIX 43 H5 2 1.258679 0.470627 0.532652 11.00000 -1.20000 AFIX 0 C6 1 1.306818 0.502069 0.456098 11.00000 0.07039 0.07208 = 0.08450 0.00544 -0.00406 0.00294 AFIX 43 H6 2 1.387390 0.535466 0.470949 11.00000 -1.20000 AFIX 0 C7 1 1.267481 0.491761 0.397886 11.00000 0.05041 0.07427 = 0.07626 0.00840 0.00198 0.00311 AFIX 43 H7 2 1.320349 0.515563 0.372464 11.00000 -1.20000 AFIX 0 C8 1 1.146601 0.444760 0.378674 11.00000 0.05879 0.05090 = 0.05160 0.00843 0.00321 0.01054 C9 1 1.137797 0.454993 0.272809 11.00000 0.05256 0.07911 = 0.05517 0.02217 0.01029 -0.00828 AFIX 23 H9A 2 1.093566 0.411860 0.236243 11.00000 -1.20000 H9B 2 1.225797 0.440845 0.273487 11.00000 -1.20000 AFIX 0 C10 1 1.129979 0.572473 0.274509 11.00000 0.06240 0.07673 = 0.07803 0.03096 0.02442 -0.00341 AFIX 23 H10A 2 1.041546 0.584805 0.270407 11.00000 -1.20000 H10B 2 1.166899 0.614747 0.312752 11.00000 -1.20000 AFIX 0 C16 1 0.838455 0.308345 0.394222 11.00000 0.07295 0.05187 = 0.04305 0.01477 0.01430 -0.00067 AFIX 43 H16 2 0.836505 0.305104 0.433494 11.00000 -1.20000 AFIX 0 C27 1 0.557709 0.184553 0.202477 11.00000 0.06511 0.04485 = 0.05837 -0.00339 0.00965 0.00252 C28 1 0.479674 0.265051 0.196195 11.00000 0.04385 0.05034 = 0.06208 0.00451 0.00949 0.00286 C29 1 0.365060 0.217303 0.158925 11.00000 0.05321 0.06449 = 0.06037 0.00183 0.01050 0.00136 C30 1 0.258716 0.255337 0.136880 11.00000 0.06679 0.08561 = 0.07449 -0.00013 0.00598 0.00973 AFIX 43 H30 2 0.248353 0.328530 0.146134 11.00000 -1.20000 AFIX 0 C31 1 0.167610 0.180723 0.100404 11.00000 0.06997 0.13972 = 0.08036 0.00175 0.00012 0.02285 AFIX 43 H31 2 0.095397 0.205123 0.085187 11.00000 -1.20000 AFIX 0 C32 1 0.180554 0.071156 0.085886 11.00000 0.06845 0.10420 = 0.08305 -0.01984 -0.00134 -0.00037 AFIX 43 H32 2 0.118114 0.023760 0.060863 11.00000 -1.20000 AFIX 0 C33 1 0.284011 0.032779 0.108052 11.00000 0.08222 0.07536 = 0.08217 -0.00661 0.01232 -0.01177 AFIX 43 H33 2 0.292568 -0.040755 0.099081 11.00000 -1.20000 AFIX 0 C34 1 0.376537 0.105578 0.144326 11.00000 0.05589 0.06483 = 0.06127 0.00313 0.00904 -0.00755 SAME 0.02 0.04 C35 N5A C36A > C41A C35 1 0.539665 -0.014710 0.163959 11.00000 0.09643 0.04837 = 0.08813 0.01315 0.03308 0.01583 PART 1 AFIX 23 H35A 2 0.469395 -0.070161 0.160279 31.00000 -1.20000 H35B 2 0.595251 -0.015847 0.198615 31.00000 -1.20000 AFIX 23 PART 2 H35C 2 0.474584 -0.067263 0.170793 -31.00000 -1.20000 H35D 2 0.611887 -0.010291 0.192604 -31.00000 -1.20000 AFIX 0 PART 1 N5 4 0.662744 -0.143478 0.103713 31.00000 0.13652 0.08147 = 0.10953 0.01961 0.05703 0.04359 C36 1 0.611052 -0.039304 0.110237 31.00000 0.11638 0.07283 = 0.10384 0.02108 0.05293 0.02744 AFIX 23 H36A 2 0.554719 -0.040404 0.075449 31.00000 -1.20000 H36B 2 0.679693 0.017363 0.113344 31.00000 -1.20000 AFIX 0 C37 1 0.766409 -0.144234 0.066680 31.00000 0.15081 0.10470 = 0.13544 0.00921 0.05418 0.05248 AFIX 23 H37A 2 0.832585 -0.087183 0.085297 31.00000 -1.20000 H37B 2 0.736372 -0.131255 0.028904 31.00000 -1.20000 AFIX 0 C38 1 0.820509 -0.255915 0.057247 31.00000 0.16720 0.11736 = 0.14615 0.01739 0.04087 0.06037 AFIX 23 H38A 2 0.886640 -0.258195 0.030844 31.00000 -1.20000 H38B 2 0.856796 -0.266479 0.094620 31.00000 -1.20000 AFIX 0 C39 1 0.713405 -0.345184 0.030868 31.00000 0.17396 0.10427 = 0.14285 0.01052 0.03680 0.06289 AFIX 23 H39A 2 0.679079 -0.335505 -0.007027 31.00000 -1.20000 H39B 2 0.746235 -0.414896 0.024651 31.00000 -1.20000 AFIX 0 C40 1 0.609927 -0.342392 0.071632 31.00000 0.16808 0.09612 = 0.14061 0.01089 0.03430 0.05691 AFIX 23 H40A 2 0.642243 -0.354166 0.109366 31.00000 -1.20000 H40B 2 0.540826 -0.397761 0.054588 31.00000 -1.20000 AFIX 0 C41 1 0.564933 -0.229609 0.079208 31.00000 0.15234 0.08641 = 0.12351 0.01135 0.03837 0.04934 AFIX 23 H41A 2 0.531007 -0.220766 0.041072 31.00000 -1.20000 H41B 2 0.496859 -0.224451 0.104629 31.00000 -1.20000 AFIX 0 PART 2 N5A 4 0.655089 -0.137985 0.092917 -31.00000 0.13869 0.08512 = 0.11647 0.01616 0.05112 0.04434 C36A 1 0.578449 -0.050633 0.102669 -31.00000 0.12106 0.07176 = 0.10425 0.01798 0.04923 0.03190 AFIX 23 H36C 2 0.502253 -0.071203 0.075541 -31.00000 -1.20000 H36D 2 0.624019 0.010877 0.092646 -31.00000 -1.20000 AFIX 0 C37A 1 0.670200 -0.173341 0.030465 -31.00000 0.14978 0.09266 = 0.12408 0.01343 0.04869 0.05115 AFIX 23 H37C 2 0.672405 -0.112234 0.012109 -31.00000 -1.20000 H37D 2 0.599750 -0.225461 0.010966 -31.00000 -1.20000 AFIX 0 C38A 1 0.795432 -0.225194 0.024860 -31.00000 0.16416 0.10757 = 0.13907 0.01389 0.04286 0.05609 AFIX 23 H38C 2 0.815685 -0.239861 -0.015708 -31.00000 -1.20000 H38D 2 0.864371 -0.177546 0.049322 -31.00000 -1.20000 AFIX 0 C39A 1 0.774307 -0.330627 0.045590 -31.00000 0.16699 0.10205 = 0.14183 0.01225 0.03749 0.06024 AFIX 23 H39C 2 0.705390 -0.377814 0.020840 -31.00000 -1.20000 H39D 2 0.850126 -0.367603 0.042811 -31.00000 -1.20000 AFIX 0 C40A 1 0.742402 -0.303464 0.109517 -31.00000 0.16619 0.10023 = 0.14001 0.01461 0.03909 0.05899 AFIX 23 H40C 2 0.816479 -0.266201 0.134961 -31.00000 -1.20000 H40D 2 0.718101 -0.369591 0.121667 -31.00000 -1.20000 AFIX 0 C41A 1 0.633342 -0.231505 0.115750 -31.00000 0.15427 0.09082 = 0.12814 0.01436 0.04312 0.05137 AFIX 23 H41C 2 0.556285 -0.273658 0.095365 -31.00000 -1.20000 H41D 2 0.620464 -0.209245 0.157132 -31.00000 -1.20000 AFIX 0 N6A 4 0.613315 0.420297 0.255825 -51.00000 0.05524 0.03958 = 0.05951 0.00648 0.01024 0.00861 C43A 1 0.638544 0.537273 0.280053 -51.00000 0.06789 0.04342 = 0.07266 0.00880 0.01094 0.00618 C44A 1 0.525693 0.586342 0.305425 -51.00000 0.07759 0.05506 = 0.08510 0.00612 0.01140 0.00853 AFIX 23 H44C 2 0.504614 0.556000 0.338445 -51.00000 -1.20000 H44D 2 0.453637 0.568155 0.275753 -51.00000 -1.20000 AFIX 0 C45A 1 0.745884 0.558259 0.330115 -51.00000 0.08334 0.05367 = 0.08655 0.00821 0.00540 0.00527 AFIX 23 H45C 2 0.824907 0.544222 0.313338 -51.00000 -1.20000 H45D 2 0.730132 0.508192 0.355112 -51.00000 -1.20000 AFIX 0 C46A 1 0.683662 0.600357 0.234999 -51.00000 0.07860 0.05049 = 0.08550 0.01040 0.01212 0.00137 AFIX 23 H46C 2 0.613384 0.602225 0.206443 -51.00000 -1.20000 H46D 2 0.748758 0.564287 0.214051 -51.00000 -1.20000 AFIX 0 C47A 1 0.552059 0.713671 0.326920 -51.00000 0.08418 0.06119 = 0.09060 0.00851 0.00837 0.01141 AFIX 13 H47A 2 0.474711 0.746420 0.337449 -51.00000 -1.20000 AFIX 0 C48A 1 0.645859 0.722415 0.381676 -51.00000 0.09323 0.06585 = 0.09186 0.00651 0.00744 0.01135 AFIX 23 H48C 2 0.664343 0.797963 0.401634 -51.00000 -1.20000 H48D 2 0.605285 0.685407 0.408488 -51.00000 -1.20000 AFIX 0 C49A 1 0.760392 0.679557 0.369860 -51.00000 0.08875 0.06334 = 0.09092 0.00940 0.00964 0.00493 AFIX 13 H49A 2 0.817790 0.687935 0.405762 -51.00000 -1.20000 AFIX 0 C50A 1 0.820597 0.731832 0.324154 -51.00000 0.08721 0.06703 = 0.09746 0.00943 0.01423 0.00242 AFIX 23 H50C 2 0.842607 0.808228 0.341382 -51.00000 -1.20000 H50D 2 0.898479 0.700380 0.315254 -51.00000 -1.20000 AFIX 0 C51A 1 0.738123 0.719390 0.267601 -51.00000 0.08328 0.06106 = 0.09677 0.01220 0.01662 0.00222 AFIX 13 H51A 2 0.779505 0.757056 0.240729 -51.00000 -1.20000 AFIX 0 C52A 1 0.613395 0.761478 0.281625 -51.00000 0.08447 0.06081 = 0.09815 0.01602 0.01137 0.00800 AFIX 23 H52C 2 0.627110 0.839320 0.295790 -51.00000 -1.20000 H52D 2 0.556324 0.745753 0.245718 -51.00000 -1.20000 AFIX 0 C11A 1 1.139392 0.560309 0.168598 -41.00000 0.08390 0.10853 = 0.08716 0.05091 0.00906 -0.00616 AFIX 23 H11C 2 1.052842 0.577092 0.163264 -41.00000 -1.20000 H11D 2 1.138203 0.482517 0.162037 -41.00000 -1.20000 AFIX 0 C12A 1 1.216613 0.600706 0.124207 -41.00000 0.09425 0.11501 = 0.09411 0.05239 0.00716 -0.00749 AFIX 23 H12C 2 1.181200 0.565258 0.084463 -41.00000 -1.20000 H12D 2 1.303137 0.583716 0.129284 -41.00000 -1.20000 AFIX 0 C14A 1 1.263049 0.778041 0.196890 -41.00000 0.08604 0.10433 = 0.11523 0.05627 0.00956 -0.01016 AFIX 23 H14C 2 1.352601 0.770977 0.203383 -41.00000 -1.20000 H14D 2 1.252689 0.854379 0.203663 -41.00000 -1.20000 AFIX 0 C15A 1 1.192474 0.729177 0.239939 -41.00000 0.07944 0.09779 = 0.10681 0.05314 0.01481 -0.01133 AFIX 23 H15C 2 1.230445 0.761623 0.279669 -41.00000 -1.20000 H15D 2 1.105430 0.745836 0.237334 -41.00000 -1.20000 AFIX 0 C17A 1 0.629767 0.212540 0.379198 -61.00000 0.06857 0.04570 = 0.06207 0.02116 0.02027 0.00653 C18A 1 0.520688 0.278768 0.373343 -61.00000 0.07125 0.05407 = 0.07328 0.01582 0.01992 0.00722 AFIX 23 H18C 2 0.509104 0.288272 0.333321 -61.00000 -1.20000 H18D 2 0.539749 0.349608 0.399678 -61.00000 -1.20000 AFIX 0 C19A 1 0.598948 0.098010 0.338783 -61.00000 0.07382 0.04524 = 0.07235 0.01726 0.01607 0.00193 AFIX 23 H19C 2 0.588279 0.103099 0.297948 -61.00000 -1.20000 H19D 2 0.668703 0.055613 0.343372 -61.00000 -1.20000 AFIX 0 C20A 1 0.648670 0.200798 0.443272 -61.00000 0.07684 0.05212 = 0.06939 0.02356 0.02156 0.01155 AFIX 23 H20C 2 0.668833 0.271573 0.469568 -61.00000 -1.20000 H20D 2 0.718861 0.158804 0.447758 -61.00000 -1.20000 AFIX 0 C21A 1 0.396267 0.221684 0.388677 -61.00000 0.07039 0.06317 = 0.08094 0.01696 0.02213 0.01024 AFIX 13 H21A 2 0.325696 0.264561 0.384336 -61.00000 -1.20000 AFIX 0 C22A 1 0.368767 0.111437 0.348376 -61.00000 0.07374 0.06222 = 0.09259 0.01758 0.01540 -0.00055 AFIX 23 H22C 2 0.356600 0.118489 0.307915 -61.00000 -1.20000 H22D 2 0.290982 0.076121 0.357492 -61.00000 -1.20000 AFIX 0 C23A 1 0.476709 0.041590 0.354619 -61.00000 0.08071 0.05463 = 0.08532 0.02208 0.01235 0.00012 AFIX 13 H23A 2 0.456288 -0.030061 0.328208 -61.00000 -1.20000 AFIX 0 C24A 1 0.496305 0.031400 0.417639 -61.00000 0.08416 0.05921 = 0.08431 0.02448 0.02557 -0.00061 AFIX 23 H24C 2 0.565720 -0.011493 0.421930 -61.00000 -1.20000 H24D 2 0.420584 -0.005377 0.427775 -61.00000 -1.20000 AFIX 0 C25A 1 0.526068 0.143754 0.459867 -61.00000 0.07865 0.05943 = 0.07670 0.02782 0.02862 0.00654 AFIX 13 H25A 2 0.538413 0.136164 0.500660 -61.00000 -1.20000 AFIX 0 C26A 1 0.420186 0.213133 0.453393 -61.00000 0.07561 0.06826 = 0.07819 0.02525 0.02525 0.00288 AFIX 23 H26C 2 0.442524 0.284693 0.478580 -61.00000 -1.20000 H26D 2 0.343538 0.181753 0.465694 -61.00000 -1.20000 AFIX 0 C53A 1 0.976447 0.100658 0.285223 -21.00000 0.11456 0.10900 = 0.14859 0.06332 0.03470 0.04448 AFIX 23 H53C 2 1.040363 0.162097 0.297935 -21.00000 -1.20000 H53D 2 0.934959 0.090275 0.319358 -21.00000 -1.20000 AFIX 0 C54A 1 1.033502 0.009502 0.262172 -21.00000 0.12187 0.12786 = 0.15629 0.06697 0.03718 0.03802 AFIX 23 H54C 2 1.019489 -0.044518 0.284998 -21.00000 -1.20000 H54D 2 1.123935 0.027350 0.262488 -21.00000 -1.20000 AFIX 0 C55A 1 0.976090 -0.029710 0.203049 -21.00000 0.12036 0.12091 = 0.15108 0.05809 0.03455 0.04306 AFIX 23 H55C 2 0.914064 -0.091070 0.200859 -21.00000 -1.20000 H55D 2 1.039761 -0.052460 0.176784 -21.00000 -1.20000 AFIX 0 C56A 1 0.916130 0.056624 0.186326 -21.00000 0.11120 0.11234 = 0.14163 0.05284 0.03628 0.04652 AFIX 23 H56C 2 0.841656 0.028372 0.158905 -21.00000 -1.20000 H56D 2 0.973893 0.098419 0.167695 -21.00000 -1.20000 AFIX 0 PART -1 C1A 1 0.871738 0.179228 0.569036 10.50000 0.18909 0.32331 = 0.15345 0.03760 -0.06148 -0.01468 AFIX 137 H1AA 2 0.841826 0.230305 0.548070 10.50000 -1.50000 H1AB 2 0.953274 0.207182 0.589719 10.50000 -1.50000 H1AC 2 0.813271 0.167095 0.596744 10.50000 -1.50000 AFIX 0 C1B 1 0.882554 0.073528 0.525700 10.50000 0.25027 0.33460 = 0.19265 0.03460 -0.06631 0.02508 AFIX 23 H1BA 2 0.805417 0.025906 0.523446 10.50000 -1.20000 H1BB 2 0.889802 0.087667 0.486936 10.50000 -1.20000 AFIX 0 C1C 1 0.994189 0.016358 0.541637 10.50000 0.22968 0.35050 = 0.22130 0.02753 -0.05999 0.02271 AFIX 23 H1CA 2 0.980890 -0.007583 0.577495 10.50000 -1.20000 H1CB 2 1.070083 0.067061 0.549474 10.50000 -1.20000 AFIX 0 C1D 1 1.014249 -0.080463 0.493355 10.50000 0.17559 0.34177 = 0.18562 0.03887 -0.05918 -0.00430 AFIX 23 H1DA 2 1.055385 -0.132081 0.511025 10.50000 -1.20000 H1DB 2 0.932539 -0.115308 0.474247 10.50000 -1.20000 AFIX 0 C1E 1 1.093906 -0.049903 0.447313 10.50000 0.20016 0.32083 = 0.23441 0.04564 -0.03342 -0.02856 AFIX 23 H1EA 2 1.162029 0.004708 0.466732 10.50000 -1.20000 H1EB 2 1.041888 -0.018826 0.420897 10.50000 -1.20000 AFIX 0 C1F 1 1.149815 -0.145778 0.411587 10.50000 0.18934 0.26237 = 0.23331 0.05938 0.01892 -0.09335 AFIX 3 H1FA 2 1.216565 -0.120378 0.391107 10.50000 -1.50000 H1FB 2 1.085035 -0.189718 0.383547 10.50000 -1.50000 H1FC 2 1.183145 -0.187828 0.437357 10.50000 -1.50000 AFIX 0 PART 2 C58A 1 0.898186 0.406834 0.051956 -71.00000 0.14531 0.09116 = 0.05477 0.02858 0.01282 -0.01387 AFIX 137 H58D 2 0.981868 0.384437 0.051696 -71.00000 -1.50000 H58E 2 0.902051 0.480189 0.074038 -71.00000 -1.50000 H58F 2 0.863311 0.401749 0.012222 -71.00000 -1.50000 AFIX 0 C59A 1 0.633007 0.357875 0.079028 -71.00000 0.10648 0.10266 = 0.07743 0.01306 -0.01241 -0.00673 AFIX 137 H59D 2 0.626235 0.422246 0.108456 -71.00000 -1.50000 H59E 2 0.573147 0.300790 0.084081 -71.00000 -1.50000 H59F 2 0.615534 0.371321 0.040558 -71.00000 -1.50000 AFIX 0 C60A 1 0.800006 0.178420 0.042127 -71.00000 0.11660 0.10072 = 0.07217 0.01423 0.00843 -0.00731 AFIX 137 H60D 2 0.732282 0.162255 0.010953 -71.00000 -1.50000 H60E 2 0.790340 0.127979 0.066820 -71.00000 -1.50000 H60F 2 0.879527 0.173062 0.025557 -71.00000 -1.50000 AFIX 0 HKLF 4 REM 190122a_0m_a.res in P-1 REM wR2 = 0.1752, GooF = S = 1.044, Restrained GooF = 1.020 for all data REM R1 = 0.0691 for 8586 Fo > 4sig(Fo) and 0.1202 for all 13985 data REM 1040 parameters refined using 1587 restraints END WGHT 0.0739 3.0938 REM Highest difference peak 1.854, deepest hole -1.345, 1-sigma level 0.101 Q1 1 0.6993 0.2532 0.2560 11.00000 0.05 1.85 Q2 1 0.7593 0.1743 0.2431 11.00000 0.05 1.13 ; _shelx_res_checksum 656 _shelx_hkl_file ; 1 0 0 119.29 4.00 1 0 0 132.09 4.30 2 0 0 1437.56 41.60 2 0 0 1459.75 41.20 3 0 0 864.91 25.10 3 0 0 881.31 24.40 3 0 0 700.53 24.00 4 0 0 294.47 10.30 4 0 0 283.37 11.20 4 0 0 284.07 10.20 5 0 0 193.28 9.20 5 0 0 170.28 7.90 5 0 0 178.08 7.90 6 0 0 107.19 7.50 6 0 0 111.29 6.80 6 0 0 100.99 6.70 7 0 0 275.27 12.20 7 0 0 288.57 12.10 7 0 0 267.67 13.60 8 0 0 133.19 9.20 8 0 0 143.79 9.40 8 0 0 144.59 11.50 9 0 0 23.70 7.80 9 0 0 25.10 5.80 9 0 0 27.50 5.80 10 0 0 12.10 7.70 10 0 0 3.00 5.10 11 0 0 20.60 5.50 11 0 0 32.00 9.80 12 0 0 4.30 4.80 12 0 0 -2.20 8.50 13 0 0 21.40 11.60 13 0 0 12.80 5.80 13 -1 0 0.50 9.50 13 -1 0 5.60 5.00 12 -1 0 39.80 10.80 12 -1 0 24.90 5.90 11 -1 0 7.70 8.70 11 -1 0 15.20 5.10 10 -1 0 42.20 6.30 10 -1 0 44.20 9.20 10 -1 0 35.50 6.10 9 -1 0 53.59 6.70 9 -1 0 66.09 10.30 8 -1 0 97.29 7.90 8 -1 0 98.49 10.00 7 -1 0 138.39 9.60 7 -1 0 146.29 8.60 7 -1 0 142.19 8.20 6 -1 0 53.59 6.30 6 -1 0 55.29 5.60 6 -1 0 54.69 5.10 5 -1 0 348.97 13.30 5 -1 0 326.27 12.50 5 -1 0 337.77 11.90 4 -1 0 159.88 7.10 4 -1 0 163.28 7.60 4 -1 0 155.38 6.50 3 -1 0 1536.65 45.80 3 -1 0 1612.14 45.60 2 -1 0 2.60 1.10 2 -1 0 3.50 1.80 2 -1 0 2.30 1.60 1 -1 0 2362.96 67.19 0 1 0 283.87 8.50 1 1 0 215.98 6.70 1 1 0 199.08 6.80 2 1 0 4511.55 128.29 2 1 0 4580.94 128.29 2 1 0 4536.55 130.79 3 1 0 530.35 17.30 3 1 0 525.05 16.60 3 1 0 528.55 16.00 4 1 0 169.08 6.70 4 1 0 166.08 7.30 4 1 0 172.48 8.20 5 1 0 213.48 10.30 5 1 0 218.18 9.30 5 1 0 220.68 8.70 6 1 0 333.37 12.40 6 1 0 349.17 14.60 6 1 0 323.67 12.70 7 1 0 27.40 4.90 7 1 0 26.60 6.60 7 1 0 21.60 4.30 8 1 0 86.79 8.40 8 1 0 97.79 8.00 8 1 0 93.79 9.60 9 1 0 13.80 7.80 9 1 0 2.70 5.10 10 1 0 82.19 12.10 10 1 0 97.69 8.70 11 1 0 4.20 4.60 11 1 0 17.00 9.30 12 1 0 10.00 5.30 12 1 0 16.10 10.20 13 1 0 21.40 11.70 13 1 0 8.50 5.60 13 -2 0 6.70 10.20 12 -2 0 16.70 9.40 12 -2 0 17.00 5.40 11 -2 0 50.39 10.60 11 -2 0 32.20 7.10 11 -2 0 36.90 6.20 10 -2 0 29.30 6.50 10 -2 0 25.70 5.40 10 -2 0 34.40 8.70 9 -2 0 60.99 7.80 9 -2 0 55.19 9.30 9 -2 0 47.70 6.10 8 -2 0 47.00 8.30 8 -2 0 42.20 5.40 8 -2 0 41.70 6.50 7 -2 0 135.79 9.10 7 -2 0 128.89 9.40 6 -2 0 684.83 23.70 6 -2 0 701.63 23.40 5 -2 0 398.66 14.60 5 -2 0 401.56 13.50 5 -2 0 399.76 14.90 4 -2 0 1171.18 33.80 4 -2 0 1135.69 34.90 4 -2 0 1172.88 35.10 3 -2 0 23.00 2.50 3 -2 0 29.70 3.80 3 -2 0 24.50 3.60 2 -2 0 2630.54 73.89 2 -2 0 2693.83 75.09 2 -2 0 2625.24 74.89 1 -2 0 1413.66 41.10 -1 2 0 1459.85 41.00 0 -2 0 1876.61 51.89 0 2 0 1781.22 51.79 0 2 0 1878.61 52.19 1 2 0 12.70 1.60 1 2 0 13.70 1.70 1 2 0 16.10 2.40 2 2 0 1905.81 53.39 2 2 0 1938.51 54.19 2 2 0 1854.21 54.69 3 2 0 649.43 19.90 3 2 0 626.04 20.50 3 2 0 629.64 18.70 4 2 0 152.38 7.80 4 2 0 141.19 5.80 4 2 0 138.29 6.60 5 2 0 414.76 13.60 5 2 0 412.56 15.90 5 2 0 392.56 14.40 6 2 0 -4.80 3.00 6 2 0 4.50 4.60 6 2 0 2.30 2.50 7 2 0 118.79 8.00 7 2 0 138.39 7.50 7 2 0 116.39 10.30 8 2 0 2.30 6.60 8 2 0 -1.30 4.50 9 2 0 91.29 11.80 9 2 0 80.39 8.40 10 2 0 3.90 8.00 10 2 0 2.10 4.50 11 2 0 11.10 9.20 11 2 0 12.90 5.00 12 2 0 15.40 9.90 12 2 0 6.40 5.20 13 2 0 1.30 5.20 13 2 0 6.50 11.00 13 -3 0 6.90 9.90 12 -3 0 26.10 8.50 12 -3 0 22.60 9.80 11 -3 0 53.39 10.30 11 -3 0 40.90 8.20 10 -3 0 23.30 8.20 10 -3 0 12.80 5.80 10 -3 0 16.30 3.90 9 -3 0 96.09 11.20 9 -3 0 99.49 8.00 9 -3 0 88.69 10.20 8 -3 0 100.29 7.50 8 -3 0 101.09 9.30 8 -3 0 91.19 9.90 7 -3 0 298.17 13.60 7 -3 0 283.07 11.70 7 -3 0 311.67 14.10 6 -3 0 11.90 2.90 6 -3 0 23.90 4.60 6 -3 0 17.70 4.80 5 -3 0 634.84 21.20 5 -3 0 635.14 21.40 5 -3 0 625.14 19.50 4 -3 0 501.65 17.70 4 -3 0 557.14 16.50 4 -3 0 549.45 18.20 3 -3 0 2486.05 70.89 3 -3 0 2466.85 70.49 3 -3 0 2440.56 68.99 2 -3 0 -1.50 2.30 2 -3 0 -3.00 1.20 -2 3 0 -3.60 2.40 1 -3 0 1645.84 46.60 -1 3 0 1590.54 46.40 0 -3 0 878.71 24.50 0 3 0 840.32 23.90 0 3 0 781.62 24.70 1 3 0 298.77 9.50 1 3 0 313.77 9.90 1 3 0 291.77 10.60 2 3 0 150.58 6.10 2 3 0 135.69 6.70 2 3 0 130.49 5.60 3 3 0 155.48 5.70 3 3 0 144.19 7.40 3 3 0 158.38 6.90 4 3 0 757.62 25.30 4 3 0 771.32 22.70 4 3 0 767.02 24.10 5 3 0 49.00 6.50 5 3 0 30.60 3.40 5 3 0 26.20 4.00 6 3 0 178.28 7.70 6 3 0 176.98 10.80 6 3 0 169.98 8.90 7 3 0 0.20 6.10 7 3 0 -2.20 4.10 8 3 0 76.99 8.90 8 3 0 85.69 11.00 9 3 0 3.30 4.60 9 3 0 2.30 6.40 10 3 0 13.50 8.50 10 3 0 9.90 5.00 11 3 0 11.90 9.70 11 3 0 14.50 5.40 12 3 0 8.00 5.30 12 3 0 22.50 11.30 13 3 0 2.80 5.60 13 3 0 18.30 12.30 12 -4 0 36.30 8.00 12 -4 0 38.50 10.00 11 -4 0 2.40 5.90 11 -4 0 8.10 7.60 10 -4 0 62.69 8.90 10 -4 0 79.09 10.50 9 -4 0 1.60 3.90 9 -4 0 2.40 6.50 9 -4 0 5.70 5.30 8 -4 0 150.98 8.40 8 -4 0 147.99 10.90 8 -4 0 151.48 11.20 7 -4 0 29.40 6.30 7 -4 0 25.50 3.90 7 -4 0 20.10 5.50 6 -4 0 418.36 14.10 6 -4 0 426.36 16.70 6 -4 0 423.86 16.30 5 -4 0 4.90 2.00 5 -4 0 9.30 3.70 5 -4 0 7.20 3.60 4 -4 0 685.43 20.00 4 -4 0 674.43 21.80 4 -4 0 663.73 22.20 3 -4 0 102.09 4.00 3 -4 0 107.99 6.10 -3 4 0 116.79 5.90 2 -4 0 2161.28 61.89 -2 4 0 2120.99 61.39 1 -4 0 1692.73 49.80 1 -4 0 1818.02 48.40 -1 4 0 1658.23 49.70 0 -4 0 618.54 18.20 0 4 0 563.84 17.30 0 4 0 593.14 18.70 1 4 0 121.89 6.20 1 4 0 116.99 5.10 1 4 0 117.59 4.80 2 4 0 81.49 4.40 2 4 0 88.99 5.90 2 4 0 84.99 4.70 3 4 0 395.36 13.60 3 4 0 396.06 12.80 3 4 0 403.56 14.90 4 4 0 184.88 10.00 4 4 0 172.48 8.60 4 4 0 181.88 6.80 5 4 0 212.48 9.70 5 4 0 220.78 8.00 5 4 0 216.18 11.20 6 4 0 0.90 3.80 6 4 0 -1.10 4.80 7 4 0 67.59 8.00 7 4 0 75.69 10.00 8 4 0 9.00 6.70 8 4 0 1.00 4.40 9 4 0 40.70 6.30 9 4 0 49.00 10.10 10 4 0 8.10 5.20 10 4 0 17.80 9.40 11 4 0 14.80 10.20 11 4 0 9.50 5.80 12 4 0 7.70 10.20 12 4 0 11.30 6.00 13 -5 0 18.30 7.50 12 -5 0 0.10 6.20 12 -5 0 4.10 8.50 11 -5 0 47.80 9.60 11 -5 0 44.40 8.70 10 -5 0 5.90 6.50 10 -5 0 23.00 7.20 9 -5 0 77.69 9.70 9 -5 0 84.89 9.80 8 -5 0 -2.90 5.30 8 -5 0 6.40 6.30 7 -5 0 227.78 12.70 7 -5 0 226.48 12.20 7 -5 0 231.28 9.70 6 -5 0 9.40 4.40 6 -5 0 12.80 4.90 6 -5 0 4.90 2.40 5 -5 0 236.88 11.20 5 -5 0 217.68 7.90 -5 5 0 235.68 10.50 4 -5 0 619.24 20.90 4 -5 0 581.74 17.60 -4 5 0 601.64 20.10 3 -5 0 964.30 30.20 3 -5 0 942.61 27.10 -3 5 0 964.40 29.50 2 -5 0 1204.88 37.50 2 -5 0 1276.57 35.20 -2 5 0 1263.37 37.30 1 -5 0 34.10 4.30 1 -5 0 32.40 2.50 -1 5 0 30.40 4.00 0 -5 0 247.08 8.90 0 5 0 234.78 9.40 1 5 0 12.90 2.10 1 5 0 15.10 3.60 2 5 0 883.21 26.80 2 5 0 879.31 26.30 2 5 0 886.01 28.20 3 5 0 29.80 4.10 3 5 0 35.80 4.40 3 5 0 36.50 5.30 4 5 0 293.37 11.70 4 5 0 289.87 10.00 4 5 0 281.37 13.30 5 5 0 49.00 6.30 5 5 0 58.89 7.30 6 5 0 105.69 9.70 6 5 0 90.49 7.60 7 5 0 7.90 7.30 7 5 0 2.80 5.10 8 5 0 53.09 10.30 8 5 0 51.09 7.10 9 5 0 21.50 5.90 9 5 0 31.80 9.20 10 5 0 31.10 11.10 10 5 0 21.20 6.20 11 5 0 5.00 10.40 11 5 0 10.90 6.30 12 5 0 8.80 6.40 12 5 0 18.10 11.80 13 -6 0 11.60 7.70 12 -6 0 34.10 8.20 11 -6 0 0.40 7.40 11 -6 0 -4.40 5.80 10 -6 0 39.00 7.90 10 -6 0 55.99 9.70 9 -6 0 5.90 5.70 9 -6 0 3.80 6.40 8 -6 0 171.08 12.40 8 -6 0 172.38 12.30 7 -6 0 19.90 6.40 6 -6 0 166.48 10.90 -6 6 0 176.78 10.40 5 -6 0 182.58 10.50 -5 6 0 188.28 9.70 4 -6 0 155.98 9.00 4 -6 0 166.68 5.50 -4 6 0 183.78 9.20 3 -6 0 119.09 7.20 -3 6 0 113.49 7.30 2 -6 0 26.50 2.70 2 -6 0 43.60 5.40 -2 6 0 34.90 4.90 1 -6 0 311.87 12.20 1 -6 0 351.96 10.50 -1 6 0 311.67 12.30 0 -6 0 374.96 12.20 0 -6 0 392.86 13.50 0 6 0 397.86 14.40 1 6 0 203.08 7.70 1 6 0 199.78 9.50 1 6 0 199.18 7.70 2 6 0 40.80 4.00 2 6 0 26.80 4.90 2 6 0 31.90 3.90 3 6 0 357.66 14.90 3 6 0 321.47 12.40 3 6 0 358.16 13.10 4 6 0 67.79 8.40 4 6 0 67.89 6.50 4 6 0 66.19 6.40 5 6 0 136.69 11.20 5 6 0 130.59 8.90 6 6 0 -3.30 4.60 6 6 0 5.30 7.30 7 6 0 101.59 11.80 7 6 0 73.49 8.20 8 6 0 1.80 4.90 8 6 0 3.70 7.40 9 6 0 9.40 5.40 9 6 0 -1.80 7.70 10 6 0 26.70 7.20 10 6 0 23.90 10.80 11 6 0 10.00 10.70 11 6 0 3.50 6.50 12 6 0 8.80 12.30 12 6 0 2.50 7.50 13 -7 0 35.50 9.30 12 -7 0 6.70 6.90 11 -7 0 30.20 7.70 10 -7 0 12.70 6.50 9 -7 0 135.09 11.90 -9 7 0 153.28 12.80 8 -7 0 47.70 7.80 -8 7 0 58.19 8.60 7 -7 0 86.19 10.20 -7 7 0 106.69 10.30 6 -7 0 89.29 9.50 -6 7 0 92.79 8.70 5 -7 0 76.99 8.30 -5 7 0 77.69 8.40 4 -7 0 342.97 14.60 -4 7 0 339.77 14.20 3 -7 0 329.87 14.00 -3 7 0 312.87 13.10 2 -7 0 407.96 14.90 2 -7 0 322.87 11.90 -2 7 0 409.06 14.70 1 -7 0 186.28 6.70 1 -7 0 165.48 8.80 -1 7 0 160.88 8.90 0 -7 0 617.04 19.00 0 -7 0 652.73 20.50 0 7 0 605.74 21.30 1 7 0 2.30 2.40 1 7 0 1.80 4.00 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158.58 7.50 2 -5 2 169.88 8.00 -3 5 -2 11.60 3.50 3 -5 2 8.40 3.00 -4 5 -2 6.30 3.40 4 -5 2 8.40 3.40 5 -5 2 350.86 14.50 5 -5 2 346.17 11.00 5 -5 2 351.46 14.10 6 -5 2 58.99 4.30 6 -5 2 66.39 7.70 6 -5 2 79.89 7.70 7 -5 2 259.67 13.60 7 -5 2 249.28 13.40 8 -5 2 5.70 6.60 8 -5 2 -1.00 5.50 9 -5 2 81.59 10.40 9 -5 2 72.49 10.30 10 -5 2 9.60 6.30 10 -5 2 4.50 7.00 11 -5 2 34.90 8.30 11 -5 2 43.60 9.90 12 -5 2 -3.70 8.20 12 -5 2 12.80 7.20 13 -5 2 10.60 10.10 13 -5 2 13.40 8.20 13 4 -2 11.00 6.40 13 4 -2 17.20 13.10 12 4 -2 16.40 6.30 12 4 -2 6.30 10.90 11 4 -2 15.30 5.30 11 4 -2 9.70 9.90 10 4 -2 1.60 5.70 10 4 -2 5.30 8.70 9 4 -2 56.59 7.60 9 4 -2 70.49 10.90 8 4 -2 6.70 7.20 8 4 -2 3.90 5.20 7 4 -2 111.29 10.90 7 4 -2 98.09 8.80 6 4 -2 10.80 5.90 6 4 -2 6.80 3.80 5 4 -2 230.78 7.70 5 4 -2 240.68 12.00 5 4 -2 239.78 10.70 4 4 -2 109.29 6.70 3 4 -2 236.08 9.20 3 4 -2 233.38 10.10 2 4 -2 77.39 4.60 2 4 -2 82.19 3.30 2 4 -2 78.29 5.60 1 4 -2 17.50 2.30 1 4 -2 26.10 3.70 -1 -4 2 24.00 2.30 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174.28 8.20 5 -1 2 672.73 22.90 5 -1 2 683.53 21.10 5 -1 2 661.83 21.90 6 -1 2 203.08 10.80 6 -1 2 192.08 8.80 6 -1 2 200.88 9.80 7 -1 2 157.48 10.70 7 -1 2 151.88 9.10 7 -1 2 151.78 8.50 8 -1 2 52.99 7.10 8 -1 2 62.39 9.20 8 -1 2 59.39 6.60 9 -1 2 49.20 9.90 9 -1 2 44.30 7.00 9 -1 2 48.60 6.10 10 -1 2 88.29 12.00 10 -1 2 83.99 8.10 11 -1 2 4.50 8.30 11 -1 2 -7.00 3.80 12 -1 2 27.90 10.30 12 -1 2 16.10 5.10 13 -1 2 -0.10 5.00 13 -1 2 3.00 10.30 13 0 -2 9.90 5.40 13 0 -2 6.30 9.80 12 0 -2 9.20 9.10 12 0 -2 15.30 6.70 11 0 -2 54.09 7.60 11 0 -2 52.29 10.70 10 0 -2 0.30 4.70 10 0 -2 7.40 6.90 9 0 -2 52.09 6.80 9 0 -2 57.59 9.10 9 0 -2 40.20 6.60 8 0 -2 86.59 9.40 8 0 -2 87.59 8.40 8 0 -2 79.89 7.70 7 0 -2 162.58 9.40 7 0 -2 185.88 9.30 7 0 -2 186.38 10.80 6 0 -2 210.18 10.40 6 0 -2 208.48 9.60 6 0 -2 218.48 9.40 5 0 -2 83.39 6.00 5 0 -2 80.29 5.10 5 0 -2 77.29 5.50 4 0 -2 555.84 17.20 4 0 -2 539.35 17.50 4 0 -2 545.45 17.90 3 0 -2 12.10 2.30 3 0 -2 20.30 2.80 2 0 -2 74.09 3.60 2 0 -2 73.19 3.50 2 0 -2 68.29 3.20 1 0 -2 13.10 1.00 0 0 -2 3562.74 103.49 0 0 2 3649.03 103.29 -1 0 -2 78.39 2.90 1 0 2 79.59 3.40 1 0 2 82.69 3.30 2 0 2 411.66 13.00 2 0 2 405.86 13.50 2 0 2 422.26 12.80 3 0 2 712.03 22.40 3 0 2 752.12 23.40 3 0 2 759.32 22.30 4 0 2 434.86 15.40 4 0 2 415.16 14.00 5 0 2 151.28 7.20 5 0 2 154.08 8.80 6 0 2 80.29 5.90 6 0 2 77.19 7.60 7 0 2 84.39 8.20 7 0 2 72.39 6.60 7 0 2 92.49 6.50 8 0 2 123.49 9.40 8 0 2 124.09 11.30 8 0 2 133.29 8.80 9 0 2 106.59 12.10 9 0 2 92.09 8.40 9 0 2 103.79 9.30 10 0 2 30.50 5.60 10 0 2 26.60 8.60 11 0 2 25.40 5.30 11 0 2 26.50 10.20 12 0 2 -0.20 4.40 12 0 2 -0.60 9.40 13 0 2 1.70 5.20 13 0 2 26.90 11.80 13 -1 -2 12.40 10.80 13 -1 -2 10.30 5.20 12 -1 -2 27.30 9.30 12 -1 -2 28.50 7.20 11 -1 -2 21.50 5.90 11 -1 -2 9.10 7.90 10 -1 -2 43.40 6.90 10 -1 -2 48.30 9.00 10 -1 -2 50.49 7.00 9 -1 -2 2.50 4.50 9 -1 -2 -0.50 4.60 9 -1 -2 1.90 6.60 8 -1 -2 13.50 6.20 8 -1 -2 7.10 4.40 7 -1 -2 293.27 12.30 7 -1 -2 293.27 13.40 6 -1 -2 38.00 4.50 6 -1 -2 36.40 4.60 6 -1 -2 44.20 5.60 5 -1 -2 315.77 11.10 5 -1 -2 268.37 11.30 5 -1 -2 319.77 11.50 4 -1 -2 57.79 4.00 4 -1 -2 57.79 4.10 3 -1 -2 824.22 25.10 3 -1 -2 857.21 25.30 2 -1 -2 231.68 7.70 2 -1 -2 230.58 8.10 1 -1 -2 838.22 24.30 0 -1 -2 504.55 14.70 0 1 2 498.95 14.50 0 1 2 501.15 14.80 -1 -1 -2 2221.48 63.89 1 1 2 2304.67 63.99 2 1 2 352.26 12.30 2 1 2 349.47 11.40 2 1 2 361.26 11.60 3 1 2 625.64 19.10 3 1 2 619.34 18.90 3 1 2 598.44 20.00 4 1 2 96.39 5.20 4 1 2 79.29 5.70 4 1 2 88.59 5.00 5 1 2 119.49 8.10 5 1 2 129.49 6.60 5 1 2 123.39 6.40 6 1 2 120.99 7.20 6 1 2 119.59 9.00 6 1 2 130.29 7.30 7 1 2 76.49 6.90 7 1 2 75.19 6.80 7 1 2 69.69 9.00 8 1 2 81.79 7.90 8 1 2 89.49 9.70 8 1 2 91.29 8.40 9 1 2 10.00 5.00 9 1 2 17.80 8.40 9 1 2 19.00 7.90 10 1 2 64.29 10.50 10 1 2 59.29 7.80 11 1 2 7.70 8.80 11 1 2 5.40 4.70 12 1 2 19.90 10.50 12 1 2 19.20 5.80 13 1 2 24.30 12.00 12 -2 -2 10.20 5.80 12 -2 -2 9.50 8.50 11 -2 -2 30.60 6.40 11 -2 -2 21.40 8.50 11 -2 -2 29.80 6.40 10 -2 -2 8.80 5.00 10 -2 -2 1.70 6.70 10 -2 -2 5.70 4.40 9 -2 -2 31.60 6.60 9 -2 -2 28.50 5.80 9 -2 -2 33.50 7.90 8 -2 -2 94.19 9.30 8 -2 -2 94.49 8.30 8 -2 -2 92.99 7.80 7 -2 -2 61.39 5.90 7 -2 -2 59.59 7.10 7 -2 -2 66.39 7.70 6 -2 -2 170.78 8.40 5 -2 -2 -0.30 1.70 5 -2 -2 0.20 2.60 4 -2 -2 794.52 24.10 4 -2 -2 784.72 23.50 4 -2 -2 751.42 24.20 3 -2 -2 49.40 4.10 3 -2 -2 49.20 3.70 3 -2 -2 53.19 3.40 2 -2 -2 1529.95 44.00 -2 2 2 1577.34 44.20 1 -2 -2 2737.63 78.49 1 -2 -2 2818.02 78.59 -1 2 2 2802.92 78.29 0 2 2 458.95 13.70 0 2 2 447.06 13.70 -1 -2 -2 12.60 2.00 1 2 2 18.50 3.00 1 2 2 12.40 2.30 2 2 2 1139.69 32.30 2 2 2 1108.89 32.50 2 2 2 1060.29 32.90 3 2 2 114.99 5.70 3 2 2 119.59 5.40 3 2 2 105.39 6.40 4 2 2 583.44 18.50 4 2 2 597.04 19.10 4 2 2 585.24 20.30 5 2 2 315.67 11.50 5 2 2 314.77 12.00 5 2 2 299.77 13.40 6 2 2 55.49 7.30 6 2 2 56.29 5.40 6 2 2 51.49 5.30 7 2 2 152.28 8.80 7 2 2 150.48 10.80 7 2 2 153.78 8.70 8 2 2 -0.90 4.20 8 2 2 3.60 7.20 8 2 2 -1.80 4.40 9 2 2 184.38 14.50 9 2 2 185.18 11.20 10 2 2 -2.10 4.30 10 2 2 7.00 7.90 11 2 2 34.60 10.80 11 2 2 16.50 5.80 12 2 2 33.60 11.30 13 2 2 8.00 10.90 13 2 2 -1.80 5.40 12 -3 -2 16.30 11.60 11 -3 -2 34.60 9.10 11 -3 -2 30.00 6.90 10 -3 -2 18.60 6.00 10 -3 -2 20.20 7.20 9 -3 -2 90.09 10.60 9 -3 -2 69.19 7.20 9 -3 -2 78.09 9.70 8 -3 -2 20.00 4.70 8 -3 -2 16.30 5.40 7 -3 -2 241.98 12.00 7 -3 -2 242.98 10.60 6 -3 -2 64.69 6.30 6 -3 -2 50.19 4.90 5 -3 -2 356.16 13.10 5 -3 -2 339.47 12.10 5 -3 -2 368.56 13.80 4 -3 -2 161.58 7.90 4 -3 -2 141.09 6.40 4 -3 -2 195.58 7.60 3 -3 -2 605.64 18.00 3 -3 -2 598.54 19.40 -3 3 2 599.84 18.60 2 -3 -2 491.95 15.90 2 -3 -2 485.55 14.50 -2 3 2 471.45 15.00 1 -3 -2 29.50 3.70 1 -3 -2 30.10 3.10 -1 3 2 32.50 3.20 0 3 2 222.08 8.10 0 3 2 222.88 7.90 -1 -3 -2 338.57 11.00 1 3 2 353.96 11.40 1 3 2 332.37 11.90 2 3 2 273.07 10.60 2 3 2 272.47 10.20 2 3 2 279.67 9.70 3 3 2 69.69 4.50 3 3 2 67.69 5.60 3 3 2 80.49 5.10 4 3 2 840.62 26.50 4 3 2 837.22 27.80 4 3 2 873.21 25.90 5 3 2 32.70 4.00 5 3 2 33.90 5.60 5 3 2 25.50 3.80 6 3 2 162.78 10.50 6 3 2 174.08 8.30 6 3 2 185.28 9.20 7 3 2 2.50 6.20 7 3 2 2.60 4.40 7 3 2 3.00 3.40 8 3 2 157.58 12.50 8 3 2 164.18 10.80 9 3 2 5.40 4.70 9 3 2 0.90 7.00 10 3 2 14.50 5.40 10 3 2 14.00 8.20 11 3 2 16.50 9.60 11 3 2 2.20 4.80 12 3 2 6.00 5.60 12 3 2 20.00 10.90 13 3 2 13.80 12.30 13 3 2 -1.20 5.80 12 -4 -2 17.30 6.90 11 -4 -2 4.20 6.90 11 -4 -2 -2.60 5.30 10 -4 -2 49.70 7.70 10 -4 -2 60.69 9.20 9 -4 -2 -1.80 3.70 9 -4 -2 4.80 6.00 9 -4 -2 5.10 5.40 8 -4 -2 153.28 11.00 8 -4 -2 164.78 9.00 7 -4 -2 1.10 1.40 7 -4 -2 -0.60 4.30 7 -4 -2 -1.80 3.00 6 -4 -2 313.77 13.30 6 -4 -2 275.17 12.00 6 -4 -2 297.97 10.90 5 -4 -2 2.10 3.10 5 -4 -2 10.30 3.30 5 -4 -2 -0.50 1.90 4 -4 -2 169.48 6.50 4 -4 -2 165.88 8.30 -4 4 2 159.38 7.60 3 -4 -2 351.26 11.00 3 -4 -2 353.96 13.10 -3 4 2 344.17 12.00 2 -4 -2 801.62 24.80 2 -4 -2 813.42 23.20 -2 4 2 760.62 23.90 1 -4 -2 414.96 13.30 1 -4 -2 410.76 14.00 -1 4 2 432.66 13.80 0 -4 -2 689.53 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6.20 7.40 8 3 3 2.00 4.80 9 3 3 100.79 8.90 9 3 3 110.59 12.50 10 3 3 -1.40 4.50 10 3 3 11.30 8.80 11 3 3 15.90 10.30 11 3 3 10.30 5.20 12 3 3 5.70 5.40 12 3 3 2.70 10.10 13 3 3 23.80 12.10 12 -4 -3 7.40 6.20 11 -4 -3 43.70 8.40 10 -4 -3 17.20 6.20 10 -4 -3 6.40 3.20 9 -4 -3 54.29 7.90 9 -4 -3 56.09 8.10 9 -4 -3 55.79 7.10 8 -4 -3 2.40 3.90 8 -4 -3 -1.70 4.80 8 -4 -3 11.80 5.60 7 -4 -3 177.88 9.70 7 -4 -3 173.48 8.60 7 -4 -3 177.68 10.70 6 -4 -3 1.40 2.70 6 -4 -3 6.10 3.90 6 -4 -3 5.10 4.00 5 -4 -3 170.98 9.20 5 -4 -3 173.48 7.40 5 -4 -3 176.48 8.10 4 -4 -3 43.50 3.60 4 -4 -3 52.59 5.40 3 -4 -3 1039.30 30.60 3 -4 -3 1063.79 32.50 -3 4 3 1056.89 31.20 2 -4 -3 178.78 6.40 2 -4 -3 143.79 7.10 -2 4 3 154.08 6.50 1 -4 -3 464.75 14.80 1 -4 -3 456.95 15.30 -1 4 3 465.55 14.80 0 4 3 418.16 13.80 0 4 3 413.66 13.70 -1 -4 -3 554.84 17.30 1 4 3 563.54 18.40 -2 -4 -3 230.98 8.60 2 4 3 224.98 9.40 2 4 3 225.88 9.90 3 4 3 237.58 9.40 3 4 3 219.38 10.30 3 4 3 216.08 10.00 4 4 3 143.29 7.40 4 4 3 164.68 9.60 4 4 3 148.29 8.20 5 4 3 10.70 3.50 5 4 3 10.30 3.60 5 4 3 14.20 5.50 6 4 3 190.48 12.40 6 4 3 205.98 10.70 6 4 3 188.68 9.20 7 4 3 7.60 7.10 7 4 3 3.90 4.90 8 4 3 108.49 10.80 8 4 3 94.09 9.00 9 4 3 24.10 7.90 9 4 3 19.70 5.60 10 4 3 38.70 10.90 10 4 3 44.90 7.00 11 4 3 17.70 10.30 11 4 3 4.90 5.10 12 4 3 -3.30 5.30 12 4 3 8.50 10.80 13 -5 -3 24.70 8.50 12 -5 -3 12.90 7.00 11 -5 -3 19.10 7.10 10 -5 -3 42.30 8.10 9 -5 -3 2.90 5.20 9 -5 -3 3.50 5.80 8 -5 -3 117.69 10.80 8 -5 -3 135.29 10.30 7 -5 -3 18.40 3.70 7 -5 -3 5.20 4.90 7 -5 -3 25.00 5.60 6 -5 -3 111.69 6.20 6 -5 -3 104.59 8.80 -6 5 3 119.39 8.00 5 -5 -3 58.89 6.70 5 -5 -3 49.50 4.20 -5 5 3 49.50 5.30 4 -5 -3 184.48 7.20 4 -5 -3 204.78 9.80 -4 5 3 174.78 8.30 3 -5 -3 196.28 9.30 3 -5 -3 217.28 7.50 -3 5 3 192.38 8.40 2 -5 -3 24.40 3.00 2 -5 -3 31.00 4.20 -2 5 3 28.90 3.70 1 -5 -3 39.50 4.30 1 -5 -3 39.40 3.90 -1 5 3 37.20 4.00 0 -5 -3 6.50 2.00 0 5 3 7.90 3.00 0 5 3 8.70 2.50 -1 -5 -3 584.64 18.10 1 5 3 571.14 18.60 1 5 3 575.14 19.40 -2 -5 -3 14.00 2.70 2 5 3 16.00 3.60 2 5 3 20.10 4.60 3 5 3 531.15 19.40 3 5 3 515.45 18.50 3 5 3 517.35 17.40 4 5 3 4.20 3.90 4 5 3 10.40 5.10 4 5 3 9.20 3.60 5 5 3 186.48 12.20 5 5 3 193.08 10.20 5 5 3 200.18 9.60 6 5 3 2.50 4.10 6 5 3 5.10 6.20 7 5 3 147.79 10.50 7 5 3 161.18 13.30 8 5 3 24.70 7.40 8 5 3 25.00 5.70 9 5 3 29.50 6.50 9 5 3 34.20 9.50 10 5 3 9.10 5.70 10 5 3 22.90 10.00 11 5 3 1.70 9.80 11 5 3 7.00 6.40 12 5 3 2.40 11.10 12 5 3 -3.60 6.00 13 -6 -3 12.70 8.30 12 -6 -3 -6.50 5.90 11 -6 -3 44.40 8.60 10 -6 -3 -4.40 5.90 9 -6 -3 96.39 10.50 8 -6 -3 7.20 5.60 -8 6 3 15.10 6.60 7 -6 -3 107.19 10.20 -7 6 3 93.49 8.50 6 -6 -3 4.20 5.10 -6 6 3 10.50 5.00 5 -6 -3 109.99 5.70 5 -6 -3 103.79 8.70 -5 6 3 109.19 7.60 4 -6 -3 111.39 8.10 4 -6 -3 95.79 5.00 -4 6 3 97.09 6.80 3 -6 -3 16.70 2.40 -3 6 3 16.80 3.90 2 -6 -3 220.58 10.00 2 -6 -3 197.08 8.50 -2 6 3 223.68 9.30 1 -6 -3 339.87 11.70 1 -6 -3 313.87 12.30 -1 6 3 310.17 12.10 0 -6 -3 642.54 20.30 0 6 3 657.13 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7.60 3 -13 4 38.40 7.60 4 -13 4 24.20 7.50 -5 13 -4 3.80 4.60 5 -13 4 11.50 7.10 -6 13 -4 11.40 4.80 6 -13 4 43.30 9.10 -7 13 -4 2.30 4.80 7 -13 4 2.40 7.10 8 -13 4 31.80 9.00 -9 13 -4 -2.00 5.10 9 -13 4 3.00 8.20 8 12 -4 7.20 11.40 8 12 -4 6.00 7.70 7 12 -4 -0.90 6.20 7 12 -4 -3.10 8.20 6 12 -4 26.00 6.90 6 12 -4 15.40 7.70 5 12 -4 7.00 5.60 5 12 -4 0.50 5.20 4 12 -4 47.50 8.40 3 12 -4 13.40 6.10 2 12 -4 33.20 6.10 1 12 -4 9.90 5.20 0 12 -4 29.50 5.50 -1 12 -4 62.89 8.70 -2 12 -4 35.90 6.80 2 -12 4 61.89 8.30 -3 12 -4 60.59 8.60 3 -12 4 78.29 9.90 -4 12 -4 6.50 4.50 -5 12 -4 8.60 5.00 5 -12 4 25.30 7.40 -6 12 -4 -2.60 4.70 6 -12 4 10.30 6.80 -7 12 -4 20.00 6.00 7 -12 4 39.50 8.60 -8 12 -4 -0.10 4.50 8 -12 4 5.50 7.00 -9 12 -4 19.10 6.10 9 -12 4 49.50 9.40 -10 12 -4 2.20 4.70 10 -12 4 14.60 7.80 9 11 -4 6.60 7.90 9 11 -4 10.50 12.00 8 11 -4 11.10 10.40 8 11 -4 1.30 6.80 7 11 -4 16.60 8.90 7 11 -4 19.50 7.00 6 11 -4 2.70 5.70 6 11 -4 6.50 8.30 5 11 -4 49.90 9.80 5 11 -4 71.99 8.60 4 11 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82.19 8.40 -2 10 -4 7.80 6.30 2 -10 4 0.40 4.80 -3 10 -4 264.87 14.70 3 -10 4 274.37 14.20 -4 10 -4 18.00 7.50 4 -10 4 5.60 6.10 -5 10 -4 102.89 10.60 5 -10 4 104.99 10.70 -6 10 -4 8.00 6.10 6 -10 4 9.40 5.90 -7 10 -4 43.30 8.00 7 -10 4 57.59 9.30 -8 10 -4 3.70 5.40 8 -10 4 21.00 6.90 -9 10 -4 10.50 6.00 9 -10 4 27.20 7.80 -10 10 -4 8.50 5.60 10 -10 4 15.60 7.30 -11 10 -4 14.10 6.80 11 -10 4 11.60 7.70 10 9 -4 9.10 7.80 10 9 -4 6.90 11.10 9 9 -4 29.80 7.90 9 9 -4 23.00 11.10 8 9 -4 -3.50 9.00 8 9 -4 10.70 6.50 7 9 -4 91.49 10.20 7 9 -4 91.69 13.60 6 9 -4 11.20 7.70 6 9 -4 -1.50 4.70 5 9 -4 84.89 8.50 5 9 -4 81.79 11.50 4 9 -4 35.80 8.00 4 9 -4 26.50 5.40 3 9 -4 51.59 6.50 2 9 -4 184.48 9.20 2 9 -4 176.28 11.70 1 9 -4 18.80 6.30 1 9 -4 3.70 3.00 -1 -9 4 9.80 3.50 0 9 -4 297.37 14.10 0 9 -4 284.27 10.90 0 -9 4 278.47 12.20 -1 9 -4 27.30 6.70 1 -9 4 23.50 4.80 -2 9 -4 168.38 10.60 2 -9 4 186.48 10.50 -3 9 -4 3.10 6.40 3 -9 4 -2.10 4.60 -4 9 -4 101.19 10.10 4 -9 4 94.79 9.60 -5 9 -4 45.30 8.30 5 -9 4 24.80 7.10 -6 9 -4 157.18 12.20 6 -9 4 144.19 11.90 -7 9 -4 36.70 7.10 7 -9 4 38.70 7.60 -8 9 -4 25.90 7.30 8 -9 4 36.90 7.90 -9 9 -4 11.30 6.50 9 -9 4 18.10 7.10 -10 9 -4 8.30 5.40 10 -9 4 14.40 7.00 -11 9 -4 10.80 5.90 11 -9 4 20.80 8.20 -12 9 -4 5.80 6.30 12 -9 4 2.60 7.80 11 8 -4 7.50 8.10 11 8 -4 -6.90 11.40 10 8 -4 46.00 8.40 10 8 -4 46.10 13.00 9 8 -4 4.90 6.60 9 8 -4 -6.60 7.80 8 8 -4 88.09 13.70 8 8 -4 71.59 9.20 7 8 -4 30.60 9.50 7 8 -4 26.40 5.90 6 8 -4 154.28 13.60 6 8 -4 148.89 10.70 5 8 -4 39.50 8.70 5 8 -4 43.90 6.20 4 8 -4 142.59 11.70 4 8 -4 138.19 8.80 3 8 -4 184.58 11.80 3 8 -4 171.08 9.10 2 8 -4 16.70 3.80 2 8 -4 25.90 6.20 1 8 -4 224.68 11.60 1 8 -4 250.07 9.40 -1 -8 4 239.68 9.60 0 8 -4 11.00 5.10 0 8 -4 0.40 2.10 0 -8 4 7.10 3.30 -1 8 -4 310.27 13.00 -1 8 -4 250.07 8.70 1 -8 4 269.67 11.70 -2 8 -4 14.30 5.50 2 -8 4 10.20 4.40 -3 8 -4 190.68 11.10 3 -8 4 196.98 10.80 -4 8 -4 31.70 7.20 4 -8 4 35.00 6.50 -5 8 -4 127.09 10.50 5 -8 4 125.69 10.50 -6 8 -4 42.80 8.30 6 -8 4 16.40 6.60 -7 8 -4 91.09 10.40 7 -8 4 75.29 10.00 -8 8 -4 68.49 9.60 8 -8 4 50.39 8.50 -9 8 -4 9.80 6.60 9 -8 4 22.10 7.20 -10 8 -4 17.20 6.40 10 -8 4 30.80 7.80 -11 8 -4 -1.30 5.60 11 -8 4 5.40 7.10 12 -8 4 29.00 9.40 12 7 -4 10.10 8.30 12 7 -4 -6.80 11.50 11 7 -4 11.90 11.00 11 7 -4 27.70 8.10 10 7 -4 19.00 7.10 10 7 -4 -2.90 9.70 9 7 -4 21.30 10.80 9 7 -4 23.30 6.60 8 7 -4 49.10 10.20 8 7 -4 55.99 8.00 7 7 -4 49.99 7.20 7 7 -4 54.49 10.20 6 7 -4 123.89 10.10 6 7 -4 129.49 13.00 5 7 -4 106.29 8.70 5 7 -4 97.69 10.90 4 7 -4 244.78 11.50 4 7 -4 259.77 13.80 3 7 -4 27.20 4.10 2 7 -4 361.56 14.90 2 7 -4 383.46 13.30 -2 -7 4 348.47 11.70 1 7 -4 -2.20 2.10 1 7 -4 3.10 4.50 -1 -7 4 -0.20 2.30 0 7 -4 658.63 19.30 0 7 -4 625.74 21.80 0 -7 4 617.74 20.60 -1 7 -4 34.50 2.50 -1 7 -4 41.40 5.90 1 -7 4 42.90 5.30 -2 7 -4 74.59 6.50 2 -7 4 73.09 6.40 -3 7 -4 167.58 9.70 3 -7 4 170.88 9.60 -4 7 -4 121.79 9.00 4 -7 4 122.19 8.80 -5 7 -4 69.59 7.50 5 -7 4 85.89 8.60 -6 7 -4 49.90 8.30 6 -7 4 31.50 6.60 -7 7 -4 90.29 10.70 7 -7 4 68.89 9.80 8 -7 4 14.10 6.60 9 -7 4 58.39 10.10 9 -7 4 45.90 8.70 10 -7 4 -11.20 8.10 10 -7 4 -3.50 6.30 11 -7 4 19.40 10.20 11 -7 4 33.30 8.40 12 -7 4 -6.90 6.40 12 -7 4 9.10 10.30 12 6 -4 12.60 7.10 12 6 -4 -2.20 11.80 11 6 -4 14.80 7.40 11 6 -4 0.30 10.50 10 6 -4 24.60 7.40 10 6 -4 32.50 11.10 9 6 -4 13.20 8.60 9 6 -4 12.40 5.70 8 6 -4 28.60 6.10 8 6 -4 56.79 10.30 7 6 -4 82.29 9.50 7 6 -4 80.19 10.90 6 6 -4 70.49 8.10 6 6 -4 72.89 10.70 5 6 -4 98.19 7.90 5 6 -4 97.09 9.90 4 6 -4 30.40 6.00 3 6 -4 460.15 15.80 3 6 -4 429.06 16.90 2 6 -4 -0.80 2.30 2 6 -4 2.50 3.40 -2 -6 4 3.20 1.50 1 6 -4 252.67 10.90 1 6 -4 262.07 9.40 -1 -6 4 260.37 9.20 0 6 -4 60.89 3.70 0 6 -4 54.89 5.60 0 -6 4 55.99 4.90 -1 6 -4 363.16 11.20 -1 6 -4 381.16 14.20 1 -6 4 365.46 13.30 -2 6 -4 155.98 8.50 2 -6 4 147.99 8.00 -3 6 -4 285.17 12.00 3 -6 4 290.07 12.30 -4 6 -4 2.30 4.20 4 -6 4 -0.10 3.60 -5 6 -4 55.39 7.30 5 -6 4 40.20 6.20 6 -6 4 224.08 12.00 6 -6 4 236.78 12.80 7 -6 4 32.40 7.10 7 -6 4 33.70 6.80 8 -6 4 78.99 10.20 8 -6 4 92.89 11.20 9 -6 4 4.20 7.10 9 -6 4 -0.20 5.40 10 -6 4 59.39 9.40 10 -6 4 69.99 11.40 11 -6 4 11.10 7.00 11 -6 4 10.10 8.70 12 -6 4 22.10 10.80 12 -6 4 16.80 8.00 13 -6 4 -4.70 10.60 13 -6 4 -2.80 7.40 12 5 -4 9.50 6.50 12 5 -4 7.30 11.30 11 5 -4 22.30 6.80 11 5 -4 34.50 11.90 10 5 -4 27.90 7.00 10 5 -4 3.60 8.60 9 5 -4 41.90 7.00 9 5 -4 43.40 10.60 8 5 -4 57.59 9.70 8 5 -4 46.80 7.30 7 5 -4 79.79 10.70 7 5 -4 55.29 7.00 6 5 -4 138.09 11.10 6 5 -4 154.58 9.90 5 5 -4 3.00 3.30 5 5 -4 11.30 5.50 4 5 -4 396.16 14.50 4 5 -4 376.36 15.70 3 5 -4 31.90 4.00 2 5 -4 158.48 7.10 2 5 -4 168.88 8.00 -2 -5 4 161.58 5.40 1 5 -4 132.69 5.90 1 5 -4 138.49 7.20 -1 -5 4 139.89 5.70 0 5 -4 145.69 5.50 0 5 -4 138.49 7.00 0 -5 4 146.29 6.30 -1 5 -4 296.87 11.60 -1 5 -4 298.57 9.20 1 -5 4 309.47 11.20 -2 5 -4 320.47 12.00 2 -5 4 298.47 11.70 -3 5 -4 157.88 8.10 3 -5 4 175.58 8.50 -4 5 -4 4.60 1.30 -4 5 -4 4.60 3.60 4 -5 4 6.60 3.50 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20.40 3 3 -4 618.44 19.90 2 3 -4 451.25 14.60 2 3 -4 452.35 15.00 1 3 -4 88.39 4.30 1 3 -4 81.59 5.20 -1 -3 4 85.19 3.70 0 3 -4 338.27 10.50 0 3 -4 325.47 11.50 0 -3 4 339.97 10.90 -1 3 -4 443.86 13.00 -1 3 -4 428.86 14.50 1 -3 4 446.06 14.30 -2 3 -4 6.10 1.50 2 -3 4 5.90 3.00 2 -3 4 2.30 2.40 -3 3 -4 319.77 10.00 3 -3 4 315.77 11.80 3 -3 4 329.67 12.20 -4 3 -4 127.99 5.00 4 -3 4 116.19 7.10 4 -3 4 124.79 7.50 5 -3 4 1056.09 31.10 5 -3 4 1059.59 33.90 5 -3 4 1051.69 33.50 6 -3 4 24.90 3.30 6 -3 4 27.90 5.10 6 -3 4 27.20 5.90 7 -3 4 126.59 10.70 7 -3 4 122.59 9.70 7 -3 4 143.59 7.40 8 -3 4 46.20 9.20 8 -3 4 35.50 4.70 8 -3 4 38.10 7.00 9 -3 4 63.19 8.50 9 -3 4 42.10 5.40 9 -3 4 52.19 9.90 10 -3 4 29.50 9.50 10 -3 4 31.30 7.50 11 -3 4 15.90 9.80 11 -3 4 19.70 7.20 12 -3 4 3.50 6.70 12 -3 4 19.40 11.00 13 -3 4 13.80 10.80 13 2 -4 12.50 11.00 13 2 -4 5.90 7.30 12 2 -4 11.60 9.40 11 2 -4 49.10 10.80 11 2 -4 38.40 7.90 10 2 -4 7.30 5.20 10 2 -4 9.10 7.50 9 2 -4 84.89 8.60 9 2 -4 83.39 10.90 8 2 -4 -4.10 4.60 8 2 -4 4.50 6.00 7 2 -4 240.18 13.00 7 2 -4 241.98 11.50 7 2 -4 243.88 9.70 6 2 -4 23.50 5.10 6 2 -4 27.50 4.70 6 2 -4 28.60 3.20 5 2 -4 25.60 2.90 5 2 -4 34.20 5.00 5 2 -4 28.90 4.40 4 2 -4 796.92 25.20 4 2 -4 831.42 23.60 4 2 -4 802.32 25.50 3 2 -4 159.98 7.00 3 2 -4 141.69 6.50 -3 -2 4 147.19 5.00 2 2 -4 264.17 9.10 2 2 -4 228.28 8.80 -2 -2 4 248.08 7.80 1 2 -4 855.81 25.30 1 2 -4 873.31 25.20 -1 -2 4 841.72 24.70 0 2 -4 91.69 3.90 0 2 -4 90.39 4.60 0 -2 4 99.99 4.30 -1 2 -4 47.00 3.10 1 -2 4 47.30 4.00 1 -2 4 47.20 3.90 -2 2 -4 278.17 9.10 2 -2 4 292.17 10.80 2 -2 4 288.97 10.50 -3 2 -4 20.30 2.40 3 -2 4 22.60 3.30 3 -2 4 24.10 3.90 4 -2 4 319.37 12.10 4 -2 4 309.77 12.40 5 -2 4 13.00 3.90 5 -2 4 4.40 2.00 5 -2 4 7.90 4.50 6 -2 4 235.88 11.20 6 -2 4 234.88 12.10 7 -2 4 34.40 4.40 7 -2 4 36.30 7.50 7 -2 4 36.60 6.20 8 -2 4 35.00 6.70 8 -2 4 47.10 9.00 8 -2 4 40.80 5.00 9 -2 4 60.19 8.40 9 -2 4 81.29 11.10 9 -2 4 54.09 6.40 10 -2 4 17.50 4.70 10 -2 4 29.20 7.00 10 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278.47 11.60 5 -1 4 295.87 10.50 6 -1 4 113.89 6.70 6 -1 4 143.19 9.40 6 -1 4 130.89 8.30 7 -1 4 153.98 9.50 7 -1 4 153.38 8.30 7 -1 4 148.29 11.20 8 -1 4 23.50 8.00 8 -1 4 15.40 4.30 8 -1 4 21.80 5.90 9 -1 4 28.30 6.50 9 -1 4 25.90 8.60 9 -1 4 24.90 5.10 10 -1 4 32.80 9.20 10 -1 4 27.70 5.30 10 -1 4 40.30 7.30 11 -1 4 18.40 9.90 12 -1 4 11.30 5.10 12 -1 4 23.90 10.50 13 -1 4 0.30 10.30 13 0 -4 28.00 7.40 12 0 -4 5.70 8.50 12 0 -4 4.30 5.70 11 0 -4 72.19 11.20 11 0 -4 81.59 9.80 10 0 -4 1.50 5.00 10 0 -4 3.80 6.20 9 0 -4 200.98 12.00 9 0 -4 177.98 10.90 9 0 -4 194.48 12.80 8 0 -4 57.99 8.20 8 0 -4 53.79 6.80 8 0 -4 60.09 6.60 7 0 -4 69.39 7.00 7 0 -4 66.99 6.20 6 0 -4 392.26 14.90 6 0 -4 418.36 14.40 5 0 -4 11.20 3.50 5 0 -4 8.60 3.10 5 0 -4 5.10 2.40 4 0 -4 624.04 19.40 4 0 -4 611.74 19.70 4 0 -4 638.94 19.90 3 0 -4 125.19 5.30 3 0 -4 128.69 5.70 3 0 -4 119.89 5.30 2 0 -4 66.19 3.20 2 0 -4 71.19 4.00 -2 0 4 63.09 3.90 1 0 -4 208.38 7.10 -1 0 4 203.48 7.20 0 0 -4 93.99 4.20 0 0 4 93.29 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4 0.20 4.40 5 4 4 235.68 10.90 5 4 4 247.48 11.00 5 4 4 227.68 12.80 6 4 4 -0.70 3.70 6 4 4 -1.80 5.40 6 4 4 5.80 4.10 7 4 4 102.49 8.30 7 4 4 122.99 11.80 8 4 4 16.20 5.20 8 4 4 22.00 8.40 9 4 4 28.90 6.10 9 4 4 40.50 9.60 10 4 4 19.70 9.30 10 4 4 3.50 5.00 11 4 4 30.50 11.10 11 4 4 12.50 5.70 12 4 4 4.90 11.30 13 -5 -4 14.50 8.10 12 -5 -4 9.20 6.90 11 -5 -4 43.60 8.40 10 -5 -4 4.70 5.60 9 -5 -4 90.19 10.00 8 -5 -4 27.70 6.70 8 -5 -4 23.40 6.40 7 -5 -4 139.89 7.90 7 -5 -4 137.39 10.30 6 -5 -4 22.40 3.60 6 -5 -4 12.00 5.30 -6 5 4 18.70 4.90 5 -5 -4 79.39 5.20 5 -5 -4 75.49 6.70 -5 5 4 93.59 6.00 4 -5 -4 119.29 7.80 4 -5 -4 111.69 5.70 -4 5 4 119.59 6.50 3 -5 -4 31.40 3.50 3 -5 -4 37.80 5.20 -3 5 4 40.30 4.20 2 -5 -4 107.49 6.00 2 -5 -4 114.99 6.90 -2 5 4 108.99 5.80 1 -5 -4 289.77 10.60 -1 5 4 275.47 10.40 -1 5 4 272.27 10.80 0 5 4 34.20 4.30 0 5 4 29.90 3.80 -1 -5 -4 7.70 2.30 1 5 4 9.20 3.80 -2 -5 -4 428.46 14.70 2 5 4 461.25 16.10 2 5 4 420.46 16.00 -3 -5 -4 4.60 2.90 3 5 4 5.80 4.00 3 5 4 7.50 4.00 4 5 4 118.59 8.90 4 5 4 131.39 9.20 5 5 4 1.80 5.80 5 5 4 2.00 4.00 5 5 4 -1.40 4.10 6 5 4 150.28 12.30 6 5 4 164.68 10.10 7 5 4 7.60 4.90 7 5 4 -4.80 6.50 8 5 4 11.20 4.90 8 5 4 17.80 7.50 9 5 4 14.40 5.80 9 5 4 21.90 8.90 10 5 4 6.90 5.70 10 5 4 16.60 9.10 11 5 4 22.10 10.80 12 5 4 16.20 12.20 13 -6 -4 10.90 7.90 12 -6 -4 15.50 7.30 11 -6 -4 1.20 6.20 10 -6 -4 48.70 8.70 9 -6 -4 7.90 5.70 8 -6 -4 83.89 10.00 -8 6 4 86.99 11.00 7 -6 -4 14.30 6.20 -7 6 4 34.40 6.40 6 -6 -4 35.90 6.70 -6 6 4 49.20 6.40 5 -6 -4 86.29 8.60 5 -6 -4 106.59 5.80 -5 6 4 100.19 7.10 4 -6 -4 143.19 9.00 4 -6 -4 127.89 6.20 -4 6 4 134.89 7.50 3 -6 -4 16.10 2.70 3 -6 -4 11.40 4.20 -3 6 4 15.10 3.90 2 -6 -4 129.59 6.90 2 -6 -4 135.29 7.90 -2 6 4 127.19 6.90 1 -6 -4 100.59 6.40 -1 6 4 106.29 6.50 -1 6 4 91.19 6.30 0 -6 -4 139.09 6.80 0 6 4 125.89 7.00 0 6 4 145.99 7.90 -1 -6 -4 416.16 14.20 1 6 4 405.86 15.50 -2 -6 -4 50.39 5.00 2 6 4 51.09 6.10 2 6 4 47.40 6.00 -3 -6 -4 92.19 6.20 3 6 4 88.79 8.60 3 6 4 86.49 8.20 -4 -6 -4 3.80 3.30 4 6 4 -4.10 4.70 4 6 4 2.90 5.90 5 6 4 130.09 10.70 6 6 4 16.40 7.00 6 6 4 16.70 4.80 7 6 4 32.10 5.60 7 6 4 33.00 7.40 8 6 4 19.70 6.00 8 6 4 25.20 7.50 9 6 4 31.40 6.90 9 6 4 24.30 7.80 10 6 4 18.90 8.70 11 6 4 6.60 10.00 12 -7 -4 -2.60 6.90 11 -7 -4 16.50 7.60 10 -7 -4 13.60 7.10 9 -7 -4 38.90 7.80 8 -7 -4 60.09 8.80 7 -7 -4 86.09 10.30 -7 7 4 102.69 9.00 6 -7 -4 80.49 9.70 -6 7 4 97.39 8.30 5 -7 -4 114.39 9.60 -5 7 4 104.89 8.10 4 -7 -4 76.19 8.00 -4 7 4 61.29 6.70 3 -7 -4 1.60 2.70 3 -7 -4 8.60 4.50 -3 7 4 6.40 4.20 2 -7 -4 143.79 8.30 2 -7 -4 193.28 9.80 -2 7 4 198.18 9.30 1 -7 -4 15.60 3.80 -1 7 4 17.60 4.50 -1 7 4 16.10 3.80 0 -7 -4 389.56 13.40 0 7 4 359.36 13.80 0 7 4 352.76 14.60 -1 -7 -4 0.20 0.90 1 7 4 3.50 4.60 1 7 4 2.00 3.40 -2 -7 -4 229.28 10.00 2 7 4 224.78 12.20 2 7 4 240.98 11.40 -3 -7 -4 2.40 3.40 3 7 4 -3.70 5.60 3 7 4 7.40 4.90 -4 -7 -4 31.00 5.00 4 7 4 35.70 8.00 -5 -7 -4 62.39 6.90 5 7 4 89.09 11.10 6 7 4 95.69 10.60 7 7 4 8.00 5.60 8 7 4 10.60 6.20 9 7 4 5.00 5.10 -10 -7 -4 8.70 4.90 10 7 4 0.00 5.60 -11 -7 -4 16.10 6.50 11 7 4 6.10 8.40 12 -8 -4 12.80 8.20 11 -8 -4 5.00 6.80 10 -8 -4 32.80 8.00 9 -8 -4 8.60 6.40 8 -8 -4 9.70 5.80 7 -8 -4 63.19 8.90 6 -8 -4 8.60 6.10 -6 8 4 10.50 5.90 5 -8 -4 118.99 10.60 -5 8 4 113.79 8.90 4 -8 -4 20.90 5.90 -4 8 4 25.00 5.80 3 -8 -4 26.60 5.90 -3 8 4 29.80 5.80 2 -8 -4 -0.70 4.10 2 -8 -4 -2.10 3.30 -2 8 4 4.60 4.70 1 -8 -4 236.78 10.80 -1 8 4 219.98 10.90 -1 8 4 222.78 10.90 0 -8 -4 7.50 3.50 0 8 4 2.20 4.90 0 8 4 2.20 3.90 -1 -8 -4 338.87 13.10 1 8 4 341.27 14.20 1 8 4 334.97 15.40 -2 -8 -4 15.90 4.00 2 8 4 22.50 6.70 2 8 4 14.80 5.40 -3 -8 -4 148.09 8.80 3 8 4 164.18 10.90 3 8 4 143.79 11.80 -4 -8 -4 19.60 4.70 4 8 4 21.50 7.60 -5 -8 -4 35.70 5.40 5 8 4 28.90 6.80 -6 -8 -4 72.99 8.10 6 8 4 61.89 9.10 -7 -8 -4 11.30 4.90 7 8 4 1.50 4.70 -8 -8 -4 30.30 5.70 8 8 4 15.90 6.10 -9 -8 -4 6.60 5.00 9 8 4 0.60 4.60 -10 -8 -4 16.70 6.00 10 8 4 3.20 5.30 12 -9 -4 12.30 8.00 11 -9 -4 10.00 7.50 10 -9 -4 13.10 7.10 9 -9 -4 29.20 7.60 8 -9 -4 31.70 7.50 7 -9 -4 31.20 7.20 6 -9 -4 65.99 8.80 5 -9 -4 -0.30 5.80 -5 9 4 12.10 6.20 4 -9 -4 70.19 9.90 -4 9 4 77.09 8.30 3 -9 -4 5.50 5.80 -3 9 4 8.20 5.50 -2 9 4 146.29 9.60 -1 9 4 8.80 5.00 -1 9 4 17.50 6.00 0 -9 -4 176.68 9.50 0 9 4 150.68 10.70 0 9 4 164.08 10.10 -1 -9 -4 19.30 4.40 1 9 4 16.30 5.40 1 9 4 13.70 6.50 -2 -9 -4 34.60 4.90 2 9 4 31.90 7.50 2 9 4 45.30 7.00 -3 -9 -4 17.90 4.50 3 9 4 25.80 6.40 -4 -9 -4 41.70 5.70 4 9 4 34.50 6.70 5 9 4 25.30 6.00 -6 -9 -4 6.20 4.70 6 9 4 1.60 3.60 -7 -9 -4 19.30 5.70 7 9 4 3.00 3.50 -8 -9 -4 -0.70 4.70 8 9 4 2.70 4.40 -9 -9 -4 14.30 5.70 9 9 4 1.30 4.40 10 9 4 -1.00 4.80 11 -10 -4 36.80 9.40 10 -10 -4 7.30 7.00 9 -10 -4 19.40 7.60 8 -10 -4 8.70 6.40 7 -10 -4 30.00 7.50 6 -10 -4 2.00 5.80 5 -10 -4 72.29 9.30 -5 10 4 78.39 9.30 4 -10 -4 -2.50 5.40 -4 10 4 9.00 5.50 3 -10 -4 104.09 10.10 -3 10 4 96.19 8.80 -2 10 4 16.40 5.80 -2 10 4 6.30 5.80 -1 10 4 108.09 9.40 -1 10 4 91.09 9.50 0 10 4 29.00 6.80 0 10 4 24.30 4.60 -1 -10 -4 32.90 5.20 1 10 4 38.30 6.40 1 10 4 27.40 6.50 2 10 4 39.40 6.80 3 10 4 33.80 6.50 -4 -10 -4 40.30 5.70 4 10 4 22.90 5.50 -5 -10 -4 -0.80 4.30 5 10 4 3.00 4.40 -6 -10 -4 32.50 6.00 6 10 4 8.90 4.30 -7 -10 -4 8.50 5.20 7 10 4 -0.90 3.40 -8 -10 -4 19.50 5.80 8 10 4 12.20 7.00 -9 -10 -4 5.00 5.70 9 10 4 8.40 7.30 10 -11 -4 0.40 7.10 9 -11 -4 -2.20 6.00 8 -11 -4 36.60 8.00 7 -11 -4 -0.70 5.90 6 -11 -4 35.40 7.80 5 -11 -4 -7.10 5.50 4 -11 -4 56.39 8.70 -4 11 4 57.59 8.30 -3 11 4 14.60 5.80 -2 11 4 105.39 9.10 -2 11 4 82.19 8.60 -1 11 4 23.30 5.70 -1 11 4 16.50 5.80 0 11 4 34.70 6.30 1 11 4 20.90 5.40 2 11 4 5.80 4.40 -3 -11 -4 45.40 6.00 3 11 4 12.30 4.80 -4 -11 -4 3.40 4.50 4 11 4 1.10 4.00 -5 -11 -4 47.80 6.70 -6 -11 -4 1.90 4.60 6 11 4 4.50 6.30 -7 -11 -4 18.60 5.90 7 11 4 16.90 7.30 -8 -11 -4 8.70 5.90 8 11 4 -3.10 6.70 9 -12 -4 20.10 8.70 8 -12 -4 4.30 7.10 7 -12 -4 21.30 8.00 6 -12 -4 8.40 7.10 5 -12 -4 17.70 7.40 -3 12 4 35.40 6.90 -2 12 4 20.70 6.10 -2 12 4 43.10 7.30 -1 12 4 27.40 5.50 0 12 4 20.90 5.60 1 12 4 5.60 4.40 2 12 4 7.10 4.10 3 12 4 -1.50 2.80 4 12 4 25.30 7.50 -5 -12 -4 5.00 5.10 5 12 4 -2.00 5.80 -6 -12 -4 13.10 5.80 6 12 4 6.30 6.60 -7 -12 -4 14.10 6.30 7 12 4 1.30 6.60 8 -13 -4 16.70 8.80 7 -13 -4 -0.90 7.40 6 -13 -4 4.10 7.50 5 -13 -4 -7.10 6.30 -4 13 4 35.30 7.70 -3 13 4 33.80 7.10 -2 13 4 10.30 4.40 -2 13 4 39.00 7.40 -1 13 4 7.90 4.80 0 13 4 0.30 3.90 1 13 4 12.30 4.30 2 13 4 0.20 2.90 3 13 4 19.00 7.00 4 13 4 7.80 6.60 5 13 4 3.60 6.70 6 13 4 -1.70 6.40 7 -14 -4 13.70 8.80 -5 14 4 18.80 7.10 -4 14 4 20.50 7.20 -3 14 4 11.40 6.60 -1 14 4 -0.30 3.90 0 14 4 3.50 4.00 1 14 4 3.60 6.10 2 14 4 26.80 7.70 3 14 4 0.60 6.40 4 14 4 0.90 6.40 -5 15 4 14.70 7.70 -4 15 4 12.60 7.40 0 15 4 1.50 6.20 1 15 4 3.70 6.60 2 15 4 1.40 6.80 2 16 -5 6.30 6.50 1 16 -5 8.20 6.30 0 16 -5 -1.70 5.40 -1 16 -5 13.00 6.60 -2 16 -5 4.20 6.30 -3 16 -5 7.30 6.90 -4 16 -5 -1.60 6.50 4 15 -5 2.80 4.20 3 15 -5 3.40 5.60 2 15 -5 14.60 7.00 1 15 -5 5.00 5.60 0 15 -5 28.00 7.40 -1 15 -5 2.40 5.40 -2 15 -5 12.20 6.40 -3 15 -5 -0.80 3.80 -4 15 -5 0.90 3.80 -5 15 -5 1.30 3.90 5 -15 5 11.20 7.90 -6 15 -5 13.60 7.20 6 -15 5 31.70 9.30 -7 15 -5 -4.60 7.00 7 -15 5 13.00 8.80 6 14 -5 2.90 5.80 5 14 -5 -0.40 5.50 4 14 -5 2.10 4.40 3 14 -5 6.30 4.50 2 14 -5 -2.00 3.50 1 14 -5 6.90 3.50 0 14 -5 3.50 3.40 -1 14 -5 8.70 3.40 -2 14 -5 -0.10 4.20 -3 14 -5 5.40 4.40 3 -14 5 16.90 10.70 -4 14 -5 -0.90 3.70 4 -14 5 7.90 6.30 -5 14 -5 2.50 4.00 5 -14 5 24.70 8.30 -6 14 -5 2.30 3.70 6 -14 5 27.00 8.50 7 -14 5 42.10 9.80 -8 14 -5 0.80 4.30 8 -14 5 9.60 8.40 7 13 -5 1.50 9.00 6 13 -5 7.90 7.30 5 13 -5 -2.80 5.30 4 13 -5 11.20 5.80 3 13 -5 5.90 4.80 2 13 -5 19.10 4.80 1 13 -5 -1.20 4.10 -1 13 -5 -0.30 3.90 -2 13 -5 15.30 5.50 -3 13 -5 10.00 4.70 3 -13 5 24.70 7.00 -4 13 -5 15.00 5.30 4 -13 5 38.20 7.90 -5 13 -5 3.40 4.20 5 -13 5 14.00 7.20 -6 13 -5 4.40 4.40 6 -13 5 16.10 7.60 7 -13 5 59.69 10.30 -8 13 -5 -4.00 4.70 8 -13 5 15.20 7.50 -9 13 -5 6.20 4.90 9 -13 5 18.70 8.90 8 12 -5 -22.30 9.80 8 12 -5 11.20 8.30 7 12 -5 7.80 6.80 7 12 -5 4.10 10.20 6 12 -5 2.30 8.30 6 12 -5 4.10 5.60 5 12 -5 45.10 7.30 5 12 -5 35.50 8.80 4 12 -5 7.20 6.60 3 12 -5 13.40 6.40 2 12 -5 1.80 4.90 1 12 -5 20.80 6.10 0 12 -5 8.60 5.00 -1 12 -5 73.29 9.00 -2 12 -5 62.39 8.60 2 -12 5 60.59 8.00 -3 12 -5 21.60 5.70 3 -12 5 38.30 7.20 -4 12 -5 29.90 6.00 4 -12 5 52.69 8.20 -5 12 -5 9.40 5.60 5 -12 5 7.10 6.20 -6 12 -5 15.60 6.10 6 -12 5 28.30 7.60 -7 12 -5 2.40 4.60 7 -12 5 -2.40 6.00 -8 12 -5 12.40 5.50 8 -12 5 26.00 8.20 -9 12 -5 2.50 5.50 9 -12 5 5.20 7.30 -10 12 -5 16.00 6.30 10 -12 5 41.00 9.10 9 11 -5 22.70 8.30 9 11 -5 20.20 12.50 8 11 -5 19.20 7.90 8 11 -5 17.50 11.10 7 11 -5 0.60 9.30 7 11 -5 0.60 6.00 6 11 -5 24.70 9.00 6 11 -5 38.60 7.30 5 11 -5 12.10 5.40 5 11 -5 1.00 7.30 4 11 -5 70.99 7.70 4 11 -5 71.19 10.40 3 11 -5 9.80 6.80 3 11 -5 -0.30 4.10 2 11 -5 66.69 8.70 1 11 -5 21.00 7.00 0 11 -5 114.19 10.90 -1 11 -5 38.20 8.00 1 -11 5 38.70 6.60 -2 11 -5 24.30 7.20 2 -11 5 37.80 6.80 -3 11 -5 152.78 11.00 3 -11 5 174.28 11.90 -4 11 -5 36.40 7.40 4 -11 5 46.30 7.80 -5 11 -5 26.00 6.20 -6 11 -5 2.10 5.60 6 -11 5 -4.60 5.70 -7 11 -5 32.20 6.50 7 -11 5 57.39 8.90 -8 11 -5 0.60 5.30 8 -11 5 7.90 6.90 -9 11 -5 16.40 5.80 9 -11 5 21.90 8.20 -10 11 -5 5.90 6.10 10 -11 5 4.60 7.30 -11 11 -5 8.50 5.40 11 -11 5 17.40 8.30 10 10 -5 11.00 8.10 10 10 -5 -2.20 12.00 9 10 -5 23.20 8.30 9 10 -5 35.70 13.30 8 10 -5 13.70 10.30 8 10 -5 7.60 6.30 7 10 -5 44.10 8.10 7 10 -5 52.59 12.50 6 10 -5 10.10 5.50 6 10 -5 -1.60 8.30 5 10 -5 60.19 10.80 5 10 -5 42.30 6.50 4 10 -5 20.10 5.00 4 10 -5 22.00 7.70 3 10 -5 106.79 11.20 3 10 -5 78.09 7.80 2 10 -5 41.70 8.10 2 10 -5 49.50 5.60 1 10 -5 116.59 10.60 0 10 -5 38.60 7.50 0 -10 5 35.90 5.60 -1 10 -5 33.50 7.60 1 -10 5 34.40 6.00 -2 10 -5 140.49 11.60 2 -10 5 161.18 10.90 -3 10 -5 3.90 6.00 3 -10 5 2.50 5.40 -4 10 -5 215.28 14.10 4 -10 5 229.38 13.70 -5 10 -5 9.70 6.70 5 -10 5 3.30 6.00 -6 10 -5 127.89 10.70 6 -10 5 112.39 11.00 -7 10 -5 3.50 6.20 7 -10 5 5.80 6.10 -8 10 -5 40.90 7.40 8 -10 5 64.09 9.90 -9 10 -5 7.60 5.40 9 -10 5 4.80 6.50 -10 10 -5 7.80 5.80 10 -10 5 16.00 7.50 -11 10 -5 8.60 6.10 11 -10 5 8.30 8.00 10 9 -5 13.50 12.70 10 9 -5 31.80 8.60 9 9 -5 18.90 11.50 9 9 -5 11.10 7.00 8 9 -5 36.30 7.70 8 9 -5 15.80 9.40 7 9 -5 2.70 5.80 7 9 -5 -5.20 7.50 6 9 -5 54.29 10.50 6 9 -5 67.09 8.00 5 9 -5 18.70 7.60 5 9 -5 23.80 5.50 4 9 -5 102.89 8.50 4 9 -5 106.19 10.70 3 9 -5 98.09 9.70 3 9 -5 94.69 7.40 2 9 -5 75.99 9.10 2 9 -5 65.29 6.30 1 9 -5 125.19 6.70 1 9 -5 119.99 10.30 -1 -9 5 105.79 7.10 0 9 -5 57.09 8.20 0 -9 5 50.89 6.40 -1 9 -5 252.07 13.00 1 -9 5 243.58 11.90 -2 9 -5 57.49 8.40 2 -9 5 36.00 6.10 -3 9 -5 211.48 12.70 3 -9 5 216.18 12.00 -4 9 -5 4.00 6.70 4 -9 5 -1.60 5.10 -5 9 -5 188.48 13.00 5 -9 5 175.98 12.60 -6 9 -5 9.30 7.20 6 -9 5 13.40 6.80 -7 9 -5 110.39 10.60 7 -9 5 117.29 11.10 -8 9 -5 38.00 7.70 8 -9 5 44.80 8.40 -9 9 -5 24.40 7.20 9 -9 5 14.00 6.90 -10 9 -5 14.60 6.40 10 -9 5 32.60 8.30 -11 9 -5 9.90 6.40 11 -9 5 0.70 6.90 -12 9 -5 15.90 7.30 12 -9 5 17.60 9.10 11 8 -5 7.30 8.00 11 8 -5 19.00 12.70 10 8 -5 23.70 10.90 10 8 -5 20.10 7.60 9 8 -5 9.90 6.40 9 8 -5 3.90 9.60 8 8 -5 11.70 9.60 8 8 -5 20.30 6.80 7 8 -5 71.59 9.30 7 8 -5 103.39 13.00 6 8 -5 26.70 6.20 6 8 -5 21.60 7.80 5 8 -5 134.59 11.80 5 8 -5 114.39 9.30 4 8 -5 46.00 5.80 4 8 -5 40.50 8.00 3 8 -5 130.69 10.50 3 8 -5 98.49 7.50 2 8 -5 135.89 9.80 2 8 -5 139.19 7.60 1 8 -5 20.70 5.60 1 8 -5 21.10 3.40 -1 -8 5 16.60 3.50 0 8 -5 580.94 21.70 0 8 -5 634.04 19.00 0 -8 5 624.34 20.60 -1 8 -5 15.00 5.80 -1 8 -5 9.80 1.90 1 -8 5 8.00 3.90 -2 8 -5 219.58 11.90 2 -8 5 223.48 11.20 -3 8 -5 5.00 6.00 3 -8 5 7.80 4.80 -4 8 -5 188.68 11.70 4 -8 5 178.08 11.30 -5 8 -5 34.50 7.90 5 -8 5 28.10 6.20 -6 8 -5 139.89 11.60 6 -8 5 138.09 11.50 -7 8 -5 117.89 10.90 7 -8 5 94.29 10.80 -8 8 -5 39.00 7.80 8 -8 5 44.40 8.30 -9 8 -5 35.30 7.20 9 -8 5 28.30 7.50 -10 8 -5 -0.40 5.50 10 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51.89 8.80 3 9 -6 69.79 8.80 3 9 -6 48.10 6.60 2 9 -6 82.49 6.80 2 9 -6 75.39 9.20 1 9 -6 72.49 5.70 1 9 -6 67.09 9.30 -1 -9 6 70.19 6.10 0 9 -6 257.67 13.70 0 -9 6 290.07 12.20 -1 9 -6 61.49 8.60 1 -9 6 67.29 7.40 -2 9 -6 136.49 10.70 2 -9 6 154.68 9.80 -3 9 -6 17.30 7.20 3 -9 6 3.70 5.20 -4 9 -6 133.29 11.60 4 -9 6 128.69 10.70 -5 9 -6 12.20 7.30 5 -9 6 6.80 6.00 -6 9 -6 114.89 11.40 6 -9 6 116.59 11.20 -7 9 -6 65.09 9.70 7 -9 6 50.19 8.30 -8 9 -6 33.90 7.40 8 -9 6 32.60 7.80 -9 9 -6 19.10 6.20 9 -9 6 5.00 6.50 -10 9 -6 5.90 5.20 10 -9 6 16.30 7.50 -11 9 -6 7.00 6.60 11 -9 6 15.30 7.70 -12 9 -6 6.70 7.10 12 -9 6 2.60 8.10 11 8 -6 13.70 8.40 11 8 -6 13.70 12.80 10 8 -6 53.59 9.10 10 8 -6 27.30 12.50 9 8 -6 9.40 6.80 9 8 -6 -6.10 9.10 8 8 -6 37.70 11.80 8 8 -6 47.90 8.10 7 8 -6 19.80 8.40 7 8 -6 24.80 6.10 6 8 -6 49.99 7.20 6 8 -6 41.90 9.80 5 8 -6 19.70 8.70 5 8 -6 14.70 5.50 4 8 -6 123.89 10.40 4 8 -6 118.89 8.40 3 8 -6 49.80 6.00 3 8 -6 55.69 8.30 2 8 -6 87.49 8.80 2 8 -6 79.29 6.30 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18.20 6.70 10 -10 7 19.50 7.60 -11 10 -7 1.70 6.50 11 -10 7 10.80 8.30 10 9 -7 8.00 12.70 10 9 -7 28.80 8.40 9 9 -7 18.40 7.30 9 9 -7 -0.20 10.60 8 9 -7 34.30 7.60 8 9 -7 30.80 11.30 7 9 -7 1.20 8.80 7 9 -7 1.80 5.80 6 9 -7 -3.40 7.90 6 9 -7 9.30 5.10 5 9 -7 0.20 6.90 5 9 -7 1.30 4.20 4 9 -7 31.60 5.70 4 9 -7 21.90 7.60 3 9 -7 40.40 5.60 3 9 -7 44.90 8.00 2 9 -7 22.60 6.50 2 9 -7 27.60 4.40 1 9 -7 123.99 7.00 1 9 -7 119.49 9.80 -1 -9 7 134.19 7.90 0 9 -7 32.00 6.70 0 -9 7 37.20 5.20 -1 9 -7 90.19 9.50 1 -9 7 92.69 8.10 -2 9 -7 12.40 6.60 2 -9 7 5.70 4.90 -3 9 -7 168.68 12.00 3 -9 7 152.98 10.70 -4 9 -7 2.80 6.10 4 -9 7 3.70 5.50 -5 9 -7 133.39 11.30 5 -9 7 139.99 11.70 -6 9 -7 10.60 7.00 6 -9 7 13.70 6.30 -7 9 -7 83.29 10.40 7 -9 7 89.59 10.40 -8 9 -7 8.20 6.70 8 -9 7 9.00 6.80 -9 9 -7 24.90 7.00 9 -9 7 34.00 8.10 -10 9 -7 12.60 6.00 10 -9 7 15.20 7.40 -11 9 -7 4.60 6.50 11 -9 7 11.80 7.90 11 8 -7 22.20 14.00 11 8 -7 24.40 8.80 10 8 -7 1.30 11.20 10 8 -7 14.70 7.00 9 8 -7 15.30 10.00 9 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6.80 5 -8 9 3.20 5.70 -6 8 -9 74.59 10.10 6 -8 9 78.69 10.40 -7 8 -9 31.10 8.30 7 -8 9 41.70 7.90 -8 8 -9 52.89 9.40 8 -8 9 44.30 8.60 -9 8 -9 34.70 8.60 9 -8 9 38.90 8.30 10 -8 9 6.00 7.50 11 -8 9 15.50 8.20 12 -8 9 -7.50 7.70 11 7 -9 -13.70 10.70 11 7 -9 9.30 7.70 10 7 -9 3.90 10.20 10 7 -9 17.00 7.00 9 7 -9 7.10 6.50 9 7 -9 13.20 9.30 8 7 -9 21.60 6.60 8 7 -9 14.40 8.90 7 7 -9 4.50 5.40 7 7 -9 7.40 7.80 6 7 -9 27.30 5.60 6 7 -9 38.00 9.40 5 7 -9 125.69 8.70 5 7 -9 131.09 11.90 4 7 -9 57.19 8.20 4 7 -9 52.19 6.20 3 7 -9 173.68 8.90 3 7 -9 152.58 10.60 2 7 -9 0.60 2.90 2 7 -9 6.10 5.20 -2 -7 9 2.70 2.30 1 7 -9 313.97 13.90 1 7 -9 303.97 11.70 -1 -7 9 324.17 11.90 0 7 -9 29.90 5.70 0 7 -9 26.00 3.30 0 -7 9 27.20 4.10 -1 7 -9 405.86 13.30 -1 7 -9 399.06 16.50 1 -7 9 400.46 15.30 -2 7 -9 55.89 4.00 -2 7 -9 58.39 7.70 2 -7 9 61.49 6.60 -3 7 -9 62.69 8.10 3 -7 9 59.29 7.40 -4 7 -9 40.50 6.80 4 -7 9 48.90 7.00 -5 7 -9 89.79 9.70 5 -7 9 91.29 10.00 -6 7 -9 81.69 10.60 6 -7 9 58.89 8.50 7 -7 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49.60 7.70 6 -6 9 45.30 7.70 7 -6 9 43.00 8.50 7 -6 9 45.60 8.50 8 -6 9 10.80 7.10 8 -6 9 12.50 6.60 9 -6 9 45.80 8.80 9 -6 9 53.59 10.60 10 -6 9 13.30 9.50 10 -6 9 -1.10 6.80 11 -6 9 9.30 7.70 11 -6 9 28.70 10.70 12 -6 9 1.40 11.10 12 -6 9 -1.10 8.10 12 5 -9 19.50 7.60 11 5 -9 10.30 6.60 11 5 -9 16.00 15.10 10 5 -9 15.30 6.40 10 5 -9 22.40 9.50 9 5 -9 33.10 6.90 9 5 -9 48.00 9.80 8 5 -9 20.40 5.90 8 5 -9 15.30 7.80 7 5 -9 51.89 9.30 7 5 -9 49.30 7.10 6 5 -9 5.30 6.30 6 5 -9 0.90 3.70 5 5 -9 147.09 10.40 5 5 -9 142.69 9.00 4 5 -9 12.40 3.90 4 5 -9 8.70 4.70 3 5 -9 385.26 15.20 3 5 -9 389.46 14.40 -3 -5 9 395.96 12.50 2 5 -9 102.79 6.10 2 5 -9 97.79 6.90 -2 -5 9 105.19 5.40 1 5 -9 213.08 8.60 1 5 -9 204.78 9.90 -1 -5 9 212.78 8.60 0 5 -9 276.47 11.80 0 5 -9 283.57 10.20 0 -5 9 281.57 10.90 -1 5 -9 319.07 10.90 -1 5 -9 322.17 13.00 1 -5 9 308.27 12.30 -2 5 -9 278.47 12.00 -2 5 -9 272.17 9.60 2 -5 9 258.87 11.50 -3 5 -9 117.29 8.10 -3 5 -9 121.99 5.90 3 -5 9 123.49 8.20 -4 5 -9 369.86 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204.38 10.10 -4 4 -9 62.89 5.20 4 -4 9 67.89 7.10 4 -4 9 73.19 7.30 -5 4 -9 75.39 5.80 5 -4 9 80.69 8.30 5 -4 9 73.79 7.40 -6 4 -9 10.70 3.60 6 -4 9 16.50 6.00 6 -4 9 20.10 5.80 -7 4 -9 79.49 7.10 7 -4 9 97.29 10.60 7 -4 9 90.89 10.90 -8 4 -9 2.90 3.70 8 -4 9 1.70 5.80 8 -4 9 -0.20 6.10 9 -4 9 99.59 12.20 9 -4 9 100.49 11.50 10 -4 9 2.20 8.60 10 -4 9 7.70 6.90 11 -4 9 21.90 8.20 11 -4 9 28.70 11.00 12 -4 9 -2.50 10.10 12 -4 9 2.50 7.90 13 3 -9 12.40 7.70 12 3 -9 -1.20 5.40 11 3 -9 28.90 7.60 10 3 -9 2.40 5.00 9 3 -9 66.79 9.00 9 3 -9 65.99 8.60 8 3 -9 10.90 6.50 8 3 -9 9.40 5.20 7 3 -9 140.99 10.60 7 3 -9 148.69 9.40 6 3 -9 19.50 5.60 6 3 -9 23.40 5.00 5 3 -9 112.69 7.60 5 3 -9 93.39 7.40 -5 -3 9 103.49 5.80 4 3 -9 556.04 19.20 4 3 -9 570.54 19.10 -4 -3 9 536.45 17.50 3 3 -9 30.20 4.00 3 3 -9 34.80 4.50 -3 -3 9 35.60 4.10 2 3 -9 327.97 11.70 2 3 -9 310.07 11.70 -2 -3 9 313.57 11.30 1 3 -9 198.08 8.80 1 3 -9 227.78 8.80 -1 -3 9 248.08 9.20 0 3 -9 439.56 14.40 0 3 -9 433.56 14.90 0 -3 9 433.66 15.10 -1 3 -9 86.99 5.60 -1 3 -9 89.99 5.00 1 -3 9 92.99 6.00 -2 3 -9 111.59 5.90 2 -3 9 105.39 7.20 2 -3 9 115.89 6.80 -3 3 -9 34.00 4.40 3 -3 9 34.70 5.10 3 -3 9 29.20 4.60 -4 3 -9 167.38 7.80 4 -3 9 180.78 9.90 4 -3 9 156.28 9.20 -5 3 -9 22.70 3.70 5 -3 9 40.50 6.50 5 -3 9 27.90 5.50 -6 3 -9 137.09 8.10 6 -3 9 156.88 10.80 6 -3 9 133.59 11.20 -7 3 -9 -4.50 3.50 7 -3 9 -3.20 6.90 7 -3 9 -0.80 5.40 -8 3 -9 43.20 5.40 8 -3 9 43.20 8.00 8 -3 9 45.80 9.60 -9 3 -9 16.80 4.50 9 -3 9 13.70 6.60 9 -3 9 23.80 8.40 10 -3 9 64.39 11.90 10 -3 9 49.50 9.50 11 -3 9 7.10 9.20 11 -3 9 4.80 7.00 12 -3 9 24.20 11.10 12 -3 9 25.20 9.00 13 2 -9 4.30 7.20 12 2 -9 36.90 7.90 11 2 -9 12.50 6.50 10 2 -9 61.49 8.30 9 2 -9 -0.20 4.50 9 2 -9 -2.90 5.60 8 2 -9 124.09 10.30 8 2 -9 136.19 10.30 7 2 -9 76.49 7.20 7 2 -9 73.59 8.00 6 2 -9 36.00 5.40 6 2 -9 39.20 5.70 -6 -2 9 35.30 4.80 5 2 -9 91.09 6.30 5 2 -9 88.59 6.90 -5 -2 9 101.39 5.80 4 2 -9 105.09 6.00 4 2 -9 96.99 6.70 -4 -2 9 102.99 5.80 3 2 -9 4.40 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60.29 7.30 -7 -1 9 63.49 5.80 6 1 -9 82.29 6.50 6 1 -9 96.19 7.60 -6 -1 9 81.29 6.10 5 1 -9 192.08 8.40 5 1 -9 200.08 9.70 -5 -1 9 197.48 8.50 4 1 -9 24.90 3.30 4 1 -9 22.80 3.90 -4 -1 9 19.20 3.50 3 1 -9 27.80 3.00 3 1 -9 34.60 4.10 -3 -1 9 29.90 4.20 2 1 -9 1430.06 41.00 2 1 -9 1443.26 42.40 -2 -1 9 1417.26 42.30 1 1 -9 59.69 3.80 1 1 -9 61.19 4.80 -1 -1 9 64.79 5.40 0 1 -9 1484.15 43.00 0 -1 9 1464.75 43.60 0 -1 9 1404.56 42.10 -1 1 -9 49.80 4.80 1 -1 9 47.10 5.70 1 -1 9 51.89 4.20 -2 1 -9 217.38 9.20 2 -1 9 226.88 9.60 2 -1 9 225.48 10.50 -3 1 -9 0.50 2.70 3 -1 9 0.50 3.70 3 -1 9 6.50 3.90 -4 1 -9 42.90 4.90 4 -1 9 45.60 6.30 4 -1 9 38.00 5.60 -5 1 -9 3.40 3.20 5 -1 9 -0.90 5.10 5 -1 9 4.30 4.70 -6 1 -9 315.37 12.80 6 -1 9 298.37 15.20 6 -1 9 323.07 15.30 -7 1 -9 -4.40 3.60 7 -1 9 0.10 5.70 7 -1 9 -5.70 6.80 -8 1 -9 195.38 10.50 8 -1 9 166.18 12.60 8 -1 9 192.98 14.00 -9 1 -9 15.30 4.70 9 -1 9 17.30 7.70 9 -1 9 15.00 6.50 -10 1 -9 23.70 5.60 10 -1 9 32.30 8.00 10 -1 9 16.60 7.90 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12 -10 62.29 10.40 -1 12 -10 49.50 10.00 -2 12 -10 45.50 9.60 2 -12 10 39.30 6.90 -3 12 -10 99.49 12.00 3 -12 10 93.19 10.50 -4 12 -10 -0.70 7.40 4 -12 10 0.60 5.70 -5 12 -10 47.00 8.70 5 -12 10 50.79 8.90 -6 12 -10 0.50 6.60 6 -12 10 11.10 7.10 -7 12 -10 18.20 6.40 7 -12 10 34.30 8.90 -8 12 -10 0.90 6.50 8 -12 10 7.80 7.70 -9 12 -10 19.10 8.20 9 -12 10 19.30 9.50 9 11 -10 26.30 8.40 9 11 -10 -9.90 12.50 8 11 -10 -20.20 10.60 8 11 -10 12.30 6.80 7 11 -10 22.70 12.00 7 11 -10 28.90 7.40 6 11 -10 6.90 10.40 6 11 -10 5.30 5.60 5 11 -10 62.39 12.40 5 11 -10 75.59 9.20 4 11 -10 -2.40 3.80 4 11 -10 -3.90 7.20 3 11 -10 70.69 11.00 2 11 -10 36.40 8.50 1 11 -10 80.99 10.30 0 11 -10 75.89 10.50 -1 11 -10 53.99 9.20 1 -11 10 53.09 7.10 -2 11 -10 244.48 15.50 2 -11 10 232.28 13.30 -3 11 -10 45.50 8.80 3 -11 10 47.40 7.50 -4 11 -10 76.39 10.80 4 -11 10 86.99 10.40 -5 11 -10 -0.60 7.00 5 -11 10 -1.60 5.80 -6 11 -10 74.29 10.80 6 -11 10 68.39 9.70 -7 11 -10 -5.70 6.50 7 -11 10 -0.60 6.60 -8 11 -10 25.30 7.90 8 -11 10 21.70 7.90 -9 11 -10 7.30 6.20 9 -11 10 5.20 8.00 -10 11 -10 15.80 6.80 10 -11 10 15.30 8.40 10 10 -10 13.60 8.40 10 10 -10 -0.50 13.20 9 10 -10 -2.10 7.10 9 10 -10 0.10 12.30 8 10 -10 32.10 13.40 8 10 -10 49.30 9.00 7 10 -10 -8.80 9.50 7 10 -10 3.00 6.10 6 10 -10 81.09 9.50 6 10 -10 66.49 12.70 5 10 -10 -3.90 4.10 5 10 -10 -5.10 6.30 4 10 -10 75.79 11.20 4 10 -10 57.29 7.30 3 10 -10 123.19 11.80 3 10 -10 137.09 8.60 2 10 -10 101.29 7.70 2 10 -10 109.09 11.20 1 10 -10 215.18 14.40 0 10 -10 44.10 8.90 0 -10 10 53.89 7.60 -1 10 -10 118.09 12.30 1 -10 10 145.39 10.40 -2 10 -10 7.50 7.40 2 -10 10 3.40 5.50 -3 10 -10 143.09 11.70 3 -10 10 139.99 11.00 -4 10 -10 32.00 8.90 4 -10 10 22.20 6.80 -5 10 -10 203.28 14.20 5 -10 10 155.68 12.40 -6 10 -10 8.90 7.20 6 -10 10 18.00 6.90 -7 10 -10 41.10 9.00 7 -10 10 49.90 8.90 -8 10 -10 17.20 7.80 8 -10 10 6.90 6.80 -9 10 -10 15.80 6.40 9 -10 10 31.40 8.60 -10 10 -10 5.50 7.10 10 -10 10 10.60 8.00 -11 10 -10 0.20 6.60 11 -10 10 0.90 7.90 10 9 -10 5.50 7.80 10 9 -10 2.20 12.70 9 9 -10 29.30 8.30 9 9 -10 -5.80 10.30 8 9 -10 2.20 10.30 8 9 -10 3.00 6.30 7 9 -10 49.90 12.00 7 9 -10 42.10 8.30 6 9 -10 4.70 5.30 6 9 -10 -1.70 8.30 5 9 -10 69.29 11.00 5 9 -10 64.49 7.80 4 9 -10 163.08 10.60 4 9 -10 164.38 13.70 3 9 -10 49.30 6.50 3 9 -10 59.99 9.00 2 9 -10 235.78 10.70 2 9 -10 206.88 13.80 1 9 -10 5.20 3.20 1 9 -10 7.00 6.70 0 9 -10 204.98 12.90 0 -9 10 192.68 10.40 -1 9 -10 -1.30 6.50 1 -9 10 -4.00 4.10 -2 9 -10 167.98 12.50 2 -9 10 162.58 10.50 -3 9 -10 15.90 7.90 3 -9 10 5.40 5.40 -4 9 -10 179.98 13.50 4 -9 10 167.28 12.30 -5 9 -10 10.60 7.60 5 -9 10 6.20 6.30 -6 9 -10 84.09 11.00 6 -9 10 76.49 10.40 -7 9 -10 27.30 8.20 7 -9 10 26.40 7.40 -8 9 -10 38.00 8.70 8 -9 10 14.30 6.60 -9 9 -10 15.60 6.40 9 -9 10 25.10 8.40 -10 9 -10 -2.60 6.20 10 -9 10 5.60 7.30 -11 9 -10 1.90 7.50 11 -9 10 15.80 8.50 11 8 -10 -6.10 12.40 11 8 -10 15.80 8.60 10 8 -10 11.50 11.40 10 8 -10 25.10 8.00 9 8 -10 8.20 10.90 9 8 -10 9.20 6.10 8 8 -10 79.19 10.50 8 8 -10 71.69 13.20 7 8 -10 25.80 9.80 7 8 -10 10.90 6.10 6 8 -10 93.49 9.50 6 8 -10 99.19 12.50 5 8 -10 139.29 10.00 5 8 -10 118.89 12.40 4 8 -10 34.80 5.50 4 8 -10 45.60 8.80 3 8 -10 177.88 9.70 3 8 -10 146.49 11.40 2 8 -10 1.00 3.20 2 8 -10 4.70 6.20 1 8 -10 248.38 13.30 1 8 -10 234.88 10.20 -1 -8 10 252.67 10.60 0 8 -10 0.50 2.60 0 8 -10 5.90 6.10 0 -8 10 0.80 3.70 -1 8 -10 314.77 15.60 -1 8 -10 324.17 11.40 1 -8 10 318.97 13.90 -2 8 -10 18.60 7.60 2 -8 10 25.50 5.60 -3 8 -10 116.39 10.70 3 -8 10 138.19 10.20 -4 8 -10 -4.50 6.40 4 -8 10 -0.40 5.30 -5 8 -10 111.29 11.30 5 -8 10 93.29 10.80 -6 8 -10 53.49 9.20 6 -8 10 64.59 9.00 -7 8 -10 55.59 9.00 7 -8 10 60.89 9.00 -8 8 -10 21.70 7.80 8 -8 10 38.20 8.60 9 -8 10 -1.90 6.50 10 -8 10 11.50 7.70 11 -8 10 -0.70 7.40 11 7 -10 9.20 11.90 11 7 -10 26.30 8.80 10 7 -10 0.10 9.90 10 7 -10 10.00 6.70 9 7 -10 32.10 11.70 9 7 -10 39.80 8.30 8 7 -10 40.80 7.80 8 7 -10 47.30 10.90 7 7 -10 38.40 9.70 7 7 -10 40.50 6.90 6 7 -10 122.99 12.60 6 7 -10 104.99 9.70 5 7 -10 0.30 4.00 5 7 -10 -3.80 6.60 4 7 -10 243.98 13.90 4 7 -10 228.28 11.40 3 7 -10 38.70 5.10 3 7 -10 41.90 7.40 2 7 -10 250.27 10.90 2 7 -10 254.57 12.90 -2 -7 10 253.77 9.80 1 7 -10 9.30 3.00 1 7 -10 20.20 5.70 -1 -7 10 11.40 3.40 0 7 -10 459.05 18.20 0 7 -10 446.96 15.50 0 -7 10 478.95 16.70 -1 7 -10 72.59 4.90 -1 7 -10 71.49 7.40 1 -7 10 66.89 6.90 -2 7 -10 265.97 9.80 -2 7 -10 266.37 13.40 2 -7 10 293.77 12.80 -3 7 -10 95.49 9.20 3 -7 10 92.09 8.50 -4 7 -10 91.89 8.70 4 -7 10 107.29 9.50 -5 7 -10 126.99 11.20 5 -7 10 150.88 11.60 -6 7 -10 99.19 10.30 6 -7 10 105.69 11.40 7 -7 10 26.20 7.40 8 -7 10 21.00 7.20 8 -7 10 19.60 8.10 9 -7 10 16.60 9.10 9 -7 10 25.40 7.90 10 -7 10 10.50 7.40 10 -7 10 8.20 9.40 11 -7 10 6.20 10.60 11 -7 10 18.80 9.20 12 -7 10 -2.20 10.90 12 -7 10 -2.80 8.40 12 6 -10 10.00 6.70 11 6 -10 2.00 6.50 10 6 -10 30.50 10.80 10 6 -10 12.10 6.50 9 6 -10 18.00 6.00 9 6 -10 28.10 9.80 8 6 -10 33.70 9.50 8 6 -10 28.40 6.50 7 6 -10 51.79 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24.50 7.30 9 -11 11 31.20 9.00 -10 11 -11 6.20 7.30 10 -11 11 -6.30 7.90 10 10 -11 10.00 8.20 10 10 -11 18.60 14.10 9 10 -11 22.90 8.80 9 10 -11 23.30 13.40 8 10 -11 -12.00 10.20 8 10 -11 11.00 7.10 7 10 -11 26.50 11.90 7 10 -11 23.00 7.00 6 10 -11 2.90 8.50 6 10 -11 0.00 5.40 5 10 -11 65.59 8.30 5 10 -11 60.69 11.20 4 10 -11 11.30 7.90 4 10 -11 14.80 4.80 3 10 -11 33.10 7.80 3 10 -11 28.00 5.20 2 10 -11 28.10 7.50 2 10 -11 28.40 4.90 1 10 -11 78.49 11.00 0 10 -11 37.60 8.90 -1 10 -11 88.09 11.40 1 -10 11 67.99 9.00 -2 10 -11 155.48 13.50 2 -10 11 171.88 11.60 -3 10 -11 11.30 8.00 3 -10 11 7.40 5.80 -4 10 -11 164.78 13.50 4 -10 11 155.98 11.90 -5 10 -11 11.50 8.00 5 -10 11 3.00 5.80 -6 10 -11 100.09 12.60 6 -10 11 95.59 11.30 -7 10 -11 0.30 7.20 7 -10 11 10.80 7.20 -8 10 -11 39.40 9.00 8 -10 11 30.20 8.70 -9 10 -11 9.40 8.00 9 -10 11 13.20 7.70 -10 10 -11 7.10 7.40 10 -10 11 6.10 7.90 10 9 -11 -5.90 12.30 10 9 -11 19.60 8.70 9 9 -11 -1.40 6.90 9 9 -11 -10.10 10.60 8 9 -11 29.60 11.80 8 9 -11 43.30 8.60 7 9 -11 3.10 5.90 7 9 -11 -4.40 8.40 6 9 -11 61.29 8.10 6 9 -11 86.39 12.90 5 9 -11 0.90 4.30 5 9 -11 -3.70 6.70 4 9 -11 41.40 9.30 4 9 -11 30.60 5.80 3 9 -11 27.40 8.20 3 9 -11 27.20 5.10 2 9 -11 70.79 6.90 2 9 -11 83.69 11.00 1 9 -11 125.89 7.70 1 9 -11 107.19 11.00 0 9 -11 106.69 10.90 0 -9 11 89.49 8.10 -1 9 -11 218.68 13.60 1 -9 11 188.28 11.20 -2 9 -11 15.50 8.10 2 -9 11 16.70 5.60 -3 9 -11 122.29 12.30 3 -9 11 130.39 11.30 -4 9 -11 10.50 7.30 4 -9 11 4.90 5.90 -5 9 -11 133.29 12.40 5 -9 11 125.49 11.50 -6 9 -11 38.40 8.90 6 -9 11 26.20 7.40 -7 9 -11 71.29 10.50 7 -9 11 53.89 9.00 -8 9 -11 20.50 8.20 8 -9 11 34.40 8.40 -9 9 -11 24.80 8.20 9 -9 11 19.80 8.10 -10 9 -11 17.20 8.70 10 -9 11 11.20 8.20 -11 9 -11 3.60 7.30 11 -9 11 10.40 8.60 11 8 -11 28.00 9.20 10 8 -11 1.70 11.30 10 8 -11 7.10 7.50 9 8 -11 15.00 6.60 9 8 -11 28.60 11.90 8 8 -11 0.90 6.10 8 8 -11 8.90 9.70 7 8 -11 45.90 8.00 7 8 -11 49.00 10.90 6 8 -11 0.40 7.10 6 8 -11 1.50 4.60 5 8 -11 64.89 8.00 5 8 -11 87.29 11.80 4 8 -11 32.60 8.20 4 8 -11 33.40 5.50 3 8 -11 151.48 11.80 3 8 -11 155.38 9.50 2 8 -11 168.08 11.10 2 8 -11 169.58 9.30 1 8 -11 91.59 6.60 1 8 -11 95.39 9.50 -1 -8 11 97.69 7.10 0 8 -11 343.57 12.90 0 8 -11 344.57 15.80 0 -8 11 361.86 14.30 -1 8 -11 4.30 2.80 -1 8 -11 7.30 6.60 1 -8 11 6.10 4.50 -2 8 -11 250.87 14.20 2 -8 11 247.68 12.60 -3 8 -11 4.30 6.50 3 -8 11 5.10 5.30 -4 8 -11 144.79 12.10 4 -8 11 150.38 11.60 -5 8 -11 76.39 10.20 5 -8 11 59.09 8.70 -6 8 -11 155.78 12.40 6 -8 11 134.39 12.10 -7 8 -11 55.99 10.00 7 -8 11 36.70 8.20 -8 8 -11 45.80 10.10 8 -8 11 11.70 7.40 9 -8 11 11.50 7.60 10 -8 11 6.30 7.30 11 -8 11 26.80 10.20 11 7 -11 5.70 6.70 10 7 -11 11.20 7.30 10 7 -11 10.00 10.90 9 7 -11 10.00 6.60 9 7 -11 2.20 9.40 8 7 -11 45.00 8.00 8 7 -11 43.40 11.20 7 7 -11 2.00 7.10 7 7 -11 4.10 4.40 6 7 -11 78.89 11.40 6 7 -11 68.19 8.50 5 7 -11 94.79 8.70 5 7 -11 93.59 11.00 4 7 -11 69.39 10.10 4 7 -11 68.59 7.30 3 7 -11 179.08 9.50 3 7 -11 167.58 11.20 2 7 -11 27.30 4.40 2 7 -11 41.90 7.20 -2 -7 11 28.60 4.00 1 7 -11 279.87 11.50 1 7 -11 277.97 13.20 -1 -7 11 294.37 11.60 0 7 -11 11.10 5.60 0 7 -11 8.40 3.00 0 -7 11 11.40 4.00 -1 7 -11 408.56 14.10 -1 7 -11 404.46 17.10 1 -7 11 412.36 16.10 -2 7 -11 66.59 4.80 -2 7 -11 59.89 7.60 2 -7 11 66.89 7.60 -3 7 -11 130.29 9.80 3 -7 11 162.08 10.60 -4 7 -11 87.59 8.80 4 -7 11 100.69 9.80 -5 7 -11 113.79 10.20 5 -7 11 137.99 11.60 -6 7 -11 91.99 11.40 6 -7 11 79.59 9.60 7 -7 11 48.70 8.50 8 -7 11 91.99 12.00 8 -7 11 70.89 10.00 9 -7 11 10.60 9.00 9 -7 11 13.60 7.20 10 -7 11 33.20 11.00 10 -7 11 34.00 9.80 11 -7 11 -9.80 7.30 11 -7 11 -4.00 9.60 12 -7 11 18.20 11.80 12 -7 11 9.40 9.50 12 6 -11 -1.50 7.10 11 6 -11 15.80 7.60 10 6 -11 12.20 6.40 9 6 -11 35.40 7.80 9 6 -11 34.20 10.30 8 6 -11 -5.50 4.60 8 6 -11 7.90 7.90 7 6 -11 77.59 8.70 7 6 -11 78.39 11.00 6 6 -11 115.59 11.70 6 6 -11 115.79 9.60 5 6 -11 5.70 6.60 5 6 -11 -2.90 4.10 4 6 -11 221.08 12.90 4 6 -11 215.98 11.00 3 6 -11 -3.20 4.40 3 6 -11 -0.10 3.10 -3 -6 11 2.00 2.90 2 6 -11 248.58 11.90 2 6 -11 245.68 10.60 -2 -6 11 230.98 9.60 1 6 -11 -0.20 2.60 1 6 -11 2.80 4.30 -1 -6 11 3.80 2.90 0 6 -11 409.46 14.30 0 6 -11 410.56 16.40 0 -6 11 407.36 15.20 -1 6 -11 114.69 8.60 -1 6 -11 111.09 6.10 1 -6 11 109.79 7.90 -2 6 -11 273.07 10.00 -2 6 -11 250.47 12.60 2 -6 11 264.67 12.30 -3 6 -11 101.69 5.90 -3 6 -11 99.29 8.80 3 -6 11 105.99 8.70 -4 6 -11 47.20 5.30 -4 6 -11 64.89 8.60 4 -6 11 53.89 7.50 5 -6 11 243.48 14.20 6 -6 11 79.79 10.30 6 -6 11 51.19 8.70 7 -6 11 97.89 10.10 7 -6 11 90.49 10.70 8 -6 11 0.40 6.50 8 -6 11 10.00 6.60 9 -6 11 58.69 10.80 9 -6 11 58.79 10.20 10 -6 11 3.30 7.30 10 -6 11 7.00 8.80 11 -6 11 8.90 8.70 11 -6 11 6.00 9.70 12 -6 11 -4.00 8.40 12 -6 11 13.90 11.20 12 5 -11 4.40 7.50 11 5 -11 0.80 6.10 10 5 -11 34.50 7.80 9 5 -11 -0.70 5.20 9 5 -11 11.10 5.80 8 5 -11 34.30 6.30 6 5 -11 21.90 5.40 4 5 -11 3.60 3.40 4 5 -11 0.20 2.40 3 5 -11 281.87 12.30 3 5 -11 270.17 11.70 -3 -5 11 275.87 10.30 2 5 -11 8.00 3.20 2 5 -11 4.50 4.20 -2 -5 11 10.00 2.90 1 5 -11 211.18 9.20 1 5 -11 217.38 10.50 -1 -5 11 224.48 9.60 0 5 -11 154.68 7.50 0 5 -11 168.68 9.20 0 -5 11 181.18 8.80 -1 5 -11 198.18 8.40 -1 5 -11 204.98 10.30 1 -5 11 218.88 10.40 -2 5 -11 59.69 6.60 -2 5 -11 53.89 4.60 2 -5 11 68.09 6.80 -3 5 -11 90.19 7.90 -3 5 -11 99.59 6.00 3 -5 11 108.29 8.60 -4 5 -11 406.96 14.50 4 -5 11 401.76 17.10 4 -5 11 386.96 17.00 -5 5 -11 30.90 4.50 5 -5 11 29.90 6.40 5 -5 11 28.80 6.60 -6 5 -11 150.78 9.10 6 -5 11 163.38 12.10 6 -5 11 155.58 12.10 7 -5 11 3.40 6.30 7 -5 11 0.30 6.70 8 -5 11 44.10 8.40 8 -5 11 48.90 9.00 9 -5 11 -1.00 6.40 9 -5 11 -0.10 6.50 10 -5 11 20.50 9.80 10 -5 11 23.20 8.30 11 -5 11 4.30 7.80 11 -5 11 10.70 10.20 12 -5 11 12.20 9.60 12 -5 11 23.30 12.00 12 4 -11 7.30 6.60 11 4 -11 13.20 6.70 10 4 -11 28.60 6.60 9 4 -11 27.60 6.50 8 4 -11 69.69 8.50 8 4 -11 70.59 9.20 7 4 -11 8.80 4.60 7 4 -11 8.10 6.60 6 4 -11 140.49 10.50 6 4 -11 145.89 9.80 5 4 -11 9.40 4.50 5 4 -11 -0.40 4.70 4 4 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62.19 10.30 2 -9 14 43.60 7.60 -3 9 -14 24.00 8.50 3 -9 14 22.60 6.80 -4 9 -14 79.49 11.00 4 -9 14 71.99 9.30 -5 9 -14 -5.60 6.90 5 -9 14 7.90 6.50 -6 9 -14 75.89 10.70 6 -9 14 63.29 9.90 -7 9 -14 -3.70 7.00 7 -9 14 6.00 7.40 -8 9 -14 29.40 10.00 8 -9 14 8.90 7.30 -9 9 -14 8.50 9.80 9 -9 14 14.40 8.40 -10 9 -14 14.00 11.30 10 -9 14 6.00 8.70 10 8 -14 15.10 8.40 9 8 -14 5.70 7.20 8 8 -14 40.60 11.90 8 8 -14 31.40 7.80 7 8 -14 -3.80 8.00 7 8 -14 4.10 5.30 6 8 -14 28.80 8.90 6 8 -14 25.50 6.30 5 8 -14 64.19 10.30 5 8 -14 64.19 8.30 4 8 -14 66.09 10.20 4 8 -14 72.89 7.90 3 8 -14 28.10 5.60 3 8 -14 50.09 8.70 2 8 -14 22.10 7.30 2 8 -14 26.50 4.90 1 8 -14 85.29 10.20 1 8 -14 90.59 7.50 -1 -8 14 82.59 7.90 0 8 -14 5.70 6.90 0 8 -14 4.10 3.50 0 -8 14 -2.70 4.30 -1 8 -14 100.99 11.40 -1 8 -14 104.89 7.30 1 -8 14 105.19 9.70 -2 8 -14 4.40 7.00 2 -8 14 -0.50 5.20 -3 8 -14 96.79 11.80 3 -8 14 92.19 10.60 -4 8 -14 15.90 7.60 4 -8 14 2.90 6.10 -5 8 -14 106.59 10.50 5 -8 14 113.99 11.70 -6 8 -14 14.90 7.10 6 -8 14 10.90 6.70 -7 8 -14 38.20 10.20 7 -8 14 22.10 7.70 -8 8 -14 18.40 9.50 8 -8 14 13.70 8.00 -9 8 -14 17.20 9.30 9 -8 14 14.90 8.20 10 -8 14 17.00 9.00 11 -8 14 8.10 9.20 11 7 -14 6.10 8.20 10 7 -14 7.80 7.90 9 7 -14 30.60 6.90 8 7 -14 0.80 5.40 7 7 -14 16.30 5.70 7 7 -14 14.40 8.10 6 7 -14 63.39 7.90 6 7 -14 56.69 10.30 5 7 -14 2.50 6.50 5 7 -14 4.10 4.70 4 7 -14 19.50 7.30 4 7 -14 33.90 5.90 3 7 -14 23.60 7.10 3 7 -14 15.30 4.90 2 7 -14 78.09 9.20 2 7 -14 83.89 7.50 -2 -7 14 74.29 7.10 1 7 -14 4.50 5.90 1 7 -14 0.80 3.50 -1 -7 14 -1.80 4.00 0 7 -14 150.48 11.70 0 7 -14 172.68 8.90 0 -7 14 147.29 10.10 -1 7 -14 2.30 3.20 -1 7 -14 -1.50 5.90 1 -7 14 -0.70 4.90 -2 7 -14 144.29 8.10 -2 7 -14 134.39 10.50 2 -7 14 156.48 11.30 -3 7 -14 28.60 7.10 3 -7 14 35.10 7.30 -4 7 -14 110.99 11.30 4 -7 14 125.39 11.30 -5 7 -14 7.30 7.20 5 -7 14 6.20 6.30 -6 7 -14 47.20 9.50 6 -7 14 40.20 8.60 7 -7 14 42.40 8.80 8 -7 14 19.30 7.80 8 -7 14 39.00 9.80 9 -7 14 26.10 9.00 9 -7 14 41.40 10.60 10 -7 14 6.80 8.30 10 -7 14 13.20 9.90 11 -7 14 14.60 11.50 11 -7 14 3.00 9.00 11 6 -14 0.80 7.00 10 6 -14 19.00 7.10 9 6 -14 5.20 5.80 8 6 -14 16.40 5.40 7 6 -14 61.19 8.00 7 6 -14 84.09 11.20 6 6 -14 6.80 6.90 6 6 -14 -0.10 4.50 5 6 -14 96.89 9.40 5 6 -14 88.69 10.80 4 6 -14 23.70 5.80 2 6 -14 2.70 5.20 2 6 -14 5.30 3.90 -2 -6 14 -0.10 3.80 1 6 -14 167.38 9.10 1 6 -14 176.58 11.40 -1 -6 14 174.18 9.80 0 6 -14 19.30 6.40 0 -6 14 24.10 5.30 -1 6 -14 237.48 12.80 -1 6 -14 227.58 10.30 1 -6 14 244.88 12.80 -2 6 -14 2.40 5.50 -2 6 -14 3.30 3.30 2 -6 14 0.30 5.10 -3 6 -14 131.39 10.40 -3 6 -14 133.89 8.00 3 -6 14 124.89 11.00 -4 6 -14 54.59 8.90 -4 6 -14 35.10 5.10 4 -6 14 37.00 7.40 5 -6 14 35.40 7.40 6 -6 14 60.09 9.60 6 -6 14 63.49 9.10 7 -6 14 11.00 7.20 7 -6 14 6.00 7.40 8 -6 14 57.89 10.20 8 -6 14 82.59 11.70 9 -6 14 6.50 8.00 9 -6 14 -0.60 6.90 10 -6 14 8.50 8.90 10 -6 14 28.90 9.90 11 -6 14 -14.00 7.80 11 -6 14 5.20 10.50 12 5 -14 7.10 7.50 11 5 -14 15.40 7.30 10 5 -14 6.20 6.30 9 5 -14 6.00 5.00 8 5 -14 31.70 6.30 7 5 -14 15.30 5.30 6 5 -14 61.89 9.40 6 5 -14 59.09 7.70 5 5 -14 16.10 6.60 5 5 -14 12.50 4.80 4 5 -14 95.19 8.90 4 5 -14 91.49 8.60 3 5 -14 4.60 4.10 3 5 -14 3.00 5.00 -3 -5 14 7.60 4.00 2 5 -14 130.59 9.10 2 5 -14 134.09 8.40 -2 -5 14 124.69 8.40 1 5 -14 51.19 6.20 -1 -5 14 46.50 5.90 0 5 -14 77.79 6.40 0 5 -14 83.99 8.20 0 -5 14 71.99 7.50 -1 5 -14 17.80 3.90 -1 5 -14 16.20 5.80 1 -5 14 13.30 5.20 -2 5 -14 273.47 13.40 -2 5 -14 285.77 12.00 2 -5 14 314.17 14.70 -3 5 -14 55.79 8.10 -3 5 -14 77.89 7.00 3 -5 14 67.49 8.60 -4 5 -14 131.19 8.80 4 -5 14 101.79 10.40 4 -5 14 99.99 10.80 -5 5 -14 42.40 6.20 5 -5 14 37.50 8.00 5 -5 14 39.30 8.50 -6 5 -14 -1.70 4.40 6 -5 14 2.10 6.60 6 -5 14 7.00 6.40 7 -5 14 54.49 9.50 7 -5 14 64.49 9.90 8 -5 14 5.40 6.80 8 -5 14 7.20 7.30 9 -5 14 46.30 10.30 9 -5 14 66.49 11.60 10 -5 14 -1.00 7.70 10 -5 14 -1.50 7.30 11 -5 14 2.30 10.00 11 -5 14 30.50 10.60 12 4 -14 9.90 7.20 11 4 -14 14.40 7.20 10 4 -14 10.30 6.00 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8.60 3 -6 28 14.80 9.80 4 -6 28 13.70 9.80 6 5 -28 14.30 10.00 5 5 -28 -3.70 8.80 4 5 -28 21.40 9.30 3 5 -28 6.40 9.00 2 5 -28 31.50 9.60 -2 -5 28 40.40 9.80 1 5 -28 9.70 8.10 -1 -5 28 13.10 8.60 0 5 -28 15.40 8.00 0 -5 28 25.40 9.10 -1 5 -28 9.00 7.80 1 -5 28 8.40 8.30 -2 5 -28 8.70 7.30 2 -5 28 7.10 9.00 -3 5 -28 3.60 7.50 3 -5 28 16.30 10.10 -4 5 -28 -4.70 7.40 4 -5 28 -11.50 8.30 6 4 -28 -11.50 8.60 5 4 -28 13.30 10.10 4 4 -28 34.60 10.70 3 4 -28 26.90 10.40 -3 -4 28 30.80 10.40 2 4 -28 25.20 9.00 -2 -4 28 22.00 8.90 1 4 -28 5.30 8.00 -1 -4 28 26.10 9.20 0 4 -28 19.70 8.80 0 -4 28 9.90 8.80 -1 4 -28 7.60 6.90 1 -4 28 10.50 8.60 -2 4 -28 14.20 7.60 2 -4 28 18.60 9.50 -3 4 -28 -5.30 6.90 3 -4 28 2.40 9.00 -4 4 -28 10.40 7.90 4 -4 28 10.80 10.20 6 3 -28 20.00 9.90 5 3 -28 11.60 9.70 4 3 -28 8.00 8.20 3 3 -28 16.90 9.10 -3 -3 28 13.30 9.20 2 3 -28 10.70 8.60 -2 -3 28 6.30 8.60 1 3 -28 33.80 9.20 -1 -3 28 19.50 9.00 0 3 -28 7.20 7.90 0 -3 28 -2.80 7.70 -1 3 -28 31.10 8.30 1 -3 28 10.20 8.70 -2 3 -28 -8.50 6.60 2 -3 28 7.40 8.30 -3 3 -28 7.90 7.70 3 -3 28 8.70 8.80 -4 3 -28 -3.30 8.20 4 -3 28 -7.40 8.60 6 2 -28 10.00 9.10 5 2 -28 17.50 10.00 4 2 -28 7.20 8.90 -4 -2 28 18.50 9.70 3 2 -28 11.40 8.20 -3 -2 28 5.40 9.10 2 2 -28 4.70 7.40 -2 -2 28 14.80 9.20 1 2 -28 -4.00 7.30 -1 -2 28 6.60 8.70 0 2 -28 26.30 8.00 0 -2 28 24.60 9.30 -1 2 -28 1.20 7.60 1 -2 28 0.10 8.20 -2 2 -28 21.70 8.30 2 -2 28 14.80 9.40 -3 2 -28 -2.00 7.70 3 -2 28 9.20 9.20 -4 2 -28 7.50 9.00 4 -2 28 5.00 9.10 6 1 -28 -1.80 9.30 5 1 -28 17.40 9.50 -5 -1 28 -6.40 9.20 4 1 -28 9.80 7.90 -4 -1 28 2.80 9.30 3 1 -28 34.00 10.10 -3 -1 28 16.00 9.30 2 1 -28 4.10 6.80 -2 -1 28 -5.40 8.20 1 1 -28 35.30 9.00 -1 -1 28 21.00 9.70 0 1 -28 5.10 7.20 0 -1 28 -11.50 7.70 -1 1 -28 27.50 8.60 1 -1 28 8.90 8.80 -2 1 -28 -2.40 7.40 2 -1 28 -0.60 8.80 -3 1 -28 19.40 8.40 3 -1 28 11.90 9.50 5 0 -28 -1.30 8.20 -5 0 28 -4.80 8.90 4 0 -28 28.30 10.00 -4 0 28 19.00 10.30 3 0 -28 -4.70 6.80 -3 0 28 -6.90 8.60 2 0 -28 13.60 8.60 -2 0 28 9.70 9.30 1 0 -28 -5.20 6.90 -1 0 28 -8.20 8.30 0 0 -28 2.90 7.30 0 0 28 22.90 9.70 -1 0 -28 -5.10 7.30 1 0 28 -4.40 9.00 -2 0 -28 12.80 8.60 2 0 28 1.40 8.60 -3 0 -28 -3.10 8.10 3 0 28 -1.40 9.20 5 -1 -28 16.00 9.80 -5 1 28 3.90 9.80 4 -1 -28 5.80 8.80 -4 1 28 -1.40 9.40 3 -1 -28 17.70 8.80 -3 1 28 1.20 9.30 2 -1 -28 2.50 7.50 -2 1 28 13.90 10.00 1 -1 -28 0.50 7.20 -1 1 28 9.40 9.20 0 -1 -28 -0.80 7.70 0 1 28 1.50 8.80 -1 -1 -28 12.80 8.70 1 1 28 -2.50 8.90 -2 -1 -28 1.30 8.30 2 1 28 10.00 9.50 4 -2 -28 4.50 9.40 -4 2 28 14.60 10.30 3 -2 -28 -1.10 8.20 -3 2 28 1.90 9.40 2 -2 -28 17.00 8.70 -2 2 28 -2.20 9.00 1 -2 -28 2.70 7.90 -1 2 28 2.90 9.00 0 -2 -28 8.30 8.00 0 2 28 2.80 9.20 -1 -2 -28 3.60 8.40 1 2 28 4.60 9.40 2 8 -29 10.40 9.10 1 8 -29 -20.70 7.90 1 -8 29 11.10 9.50 3 7 -29 10.60 9.60 2 7 -29 11.00 9.20 1 7 -29 21.80 9.70 0 7 -29 -4.30 7.80 0 -7 29 7.40 9.20 1 -7 29 28.60 10.40 2 -7 29 6.50 9.70 4 6 -29 30.20 11.00 3 6 -29 -1.70 9.00 2 6 -29 40.00 10.60 1 6 -29 0.90 8.20 -1 -6 29 15.80 9.10 0 6 -29 15.90 8.70 0 -6 29 8.70 9.10 -1 6 -29 6.20 7.40 1 -6 29 13.50 9.40 -2 6 -29 15.30 8.30 2 -6 29 16.10 9.90 4 5 -29 3.10 9.20 3 5 -29 12.80 10.10 2 5 -29 4.80 8.40 -2 -5 29 -7.30 11.30 1 5 -29 12.50 8.90 -1 -5 29 15.00 9.30 0 5 -29 5.60 8.00 0 -5 29 -2.70 8.10 -1 5 -29 6.60 7.60 1 -5 29 1.80 8.60 -2 5 -29 8.30 7.90 2 -5 29 11.90 9.60 -3 5 -29 11.00 7.90 3 -5 29 3.60 9.90 5 4 -29 -1.70 9.20 4 4 -29 21.40 10.20 3 4 -29 17.90 9.60 2 4 -29 16.80 8.80 -2 -4 29 11.80 9.10 1 4 -29 16.40 9.00 -1 -4 29 10.60 9.10 0 4 -29 26.00 8.80 0 -4 29 8.30 8.80 -1 4 -29 -2.20 7.60 1 -4 29 2.70 8.80 -2 4 -29 9.00 7.30 2 -4 29 8.50 9.30 -3 4 -29 27.20 9.00 3 -4 29 22.10 10.00 5 3 -29 6.80 10.30 4 3 -29 -6.30 9.20 3 3 -29 13.20 9.20 -3 -3 29 5.00 9.50 2 3 -29 42.20 10.30 -2 -3 29 21.40 9.90 1 3 -29 16.20 9.00 -1 -3 29 4.30 8.80 0 3 -29 13.00 8.40 0 -3 29 30.50 10.30 -1 3 -29 1.00 7.20 1 -3 29 12.30 9.10 -2 3 -29 16.50 8.50 2 -3 29 13.50 9.60 -3 3 -29 0.00 7.40 3 -3 29 5.10 9.60 5 2 -29 1.60 9.60 4 2 -29 35.00 10.90 -4 -2 29 18.40 10.10 3 2 -29 11.10 8.60 -3 -2 29 16.20 9.70 2 2 -29 0.10 7.90 -2 -2 29 4.20 9.00 1 2 -29 33.00 9.80 -1 -2 29 24.50 10.20 0 2 -29 -1.10 7.30 0 -2 29 1.20 8.70 -1 2 -29 23.60 9.20 1 -2 29 43.40 11.50 -2 2 -29 -3.20 7.70 2 -2 29 -17.80 7.80 4 1 -29 30.10 9.80 -4 -1 29 16.70 10.20 3 1 -29 7.20 8.40 -3 -1 29 -5.00 9.10 2 1 -29 22.70 9.40 -2 -1 29 29.20 10.80 1 1 -29 -1.40 7.70 -1 -1 29 -14.30 8.20 0 1 -29 11.30 8.20 0 -1 29 18.60 10.00 -1 1 -29 -5.40 7.50 1 -1 29 -13.90 7.90 -2 1 -29 12.30 8.60 2 -1 29 4.30 9.60 4 0 -29 -14.20 7.90 -4 0 29 -5.30 9.50 3 0 -29 30.80 9.80 -3 0 29 21.30 10.40 2 0 -29 13.40 8.30 -2 0 29 -11.20 8.70 1 0 -29 16.60 8.90 -1 0 29 17.30 10.40 0 0 -29 -1.00 7.30 0 0 29 8.60 9.80 -1 0 -29 21.20 8.70 1 0 29 15.20 10.40 3 -1 -29 -0.10 8.20 -3 1 29 -2.40 9.60 2 -1 -29 29.60 9.90 -2 1 29 28.90 10.50 1 -1 -29 1.00 7.80 -1 1 29 -6.90 8.70 0 -1 -29 14.20 9.10 0 1 29 7.70 10.30 2 6 -30 -7.60 8.60 1 6 -30 18.00 9.30 0 6 -30 5.70 8.10 0 -6 30 5.10 9.10 2 5 -30 30.00 10.00 1 5 -30 -13.10 8.00 -1 -5 30 -0.60 9.10 0 5 -30 23.50 9.50 0 -5 30 10.60 9.10 -1 5 -30 1.40 8.20 1 -5 30 0.80 8.60 3 4 -30 20.60 10.80 2 4 -30 9.20 9.00 -2 -4 30 8.80 9.60 1 4 -30 18.30 9.40 -1 -4 30 17.50 9.70 0 4 -30 5.10 8.30 0 -4 30 6.90 9.50 -1 4 -30 4.70 7.70 1 -4 30 8.60 9.60 3 3 -30 7.60 9.00 -3 -3 30 -1.70 9.50 2 3 -30 13.80 9.70 -2 -3 30 4.30 9.40 1 3 -30 22.50 9.70 -1 -3 30 15.20 9.90 0 3 -30 -0.40 8.60 0 -3 30 0.20 9.10 -1 3 -30 17.70 8.90 1 -3 30 5.60 9.30 3 2 -30 10.50 8.70 -3 -2 30 -2.50 9.80 2 2 -30 5.60 9.00 -2 -2 30 8.70 10.00 1 2 -30 1.30 8.50 -1 -2 30 -1.70 9.30 0 2 -30 23.50 9.20 0 -2 30 -0.30 9.10 2 1 -30 4.30 9.00 -2 -1 30 16.40 10.20 1 1 -30 33.50 10.20 -1 -1 30 10.40 10.20 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 10495 _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_3a _database_code_depnum_ccdc_archive 'CCDC 2348810' loop_ _audit_author_name _audit_author_address 'Weikang Wu' ;Anhui Normal University China ; _audit_update_record ; 2024-05-29 deposited with the CCDC. 2024-11-12 downloaded from the CCDC. ; _audit_creation_date 2024-04-16 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C60 H87 N6 O Si Yb, 0.5(C6 H14)' _chemical_formula_sum 'C63 H94 N6 O Si Yb' _chemical_formula_weight 1152.57 _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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 '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 triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.5491(9) _cell_length_b 12.7578(12) _cell_length_c 23.367(2) _cell_angle_alpha 103.217(4) _cell_angle_beta 95.149(4) _cell_angle_gamma 94.504(4) _cell_volume 3033.2(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9306 _cell_measurement_temperature 300 _cell_measurement_theta_max 27.45 _cell_measurement_theta_min 2.91 _shelx_estimated_absorpt_T_max 0.740 _shelx_estimated_absorpt_T_min 0.719 _exptl_absorpt_coefficient_mu 1.605 _exptl_absorpt_correction_T_max 0.740 _exptl_absorpt_correction_T_min 0.719 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.' _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.262 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1212 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.2 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1437 _diffrn_reflns_av_unetI/netI 0.0777 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 89452 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.911 _diffrn_ambient_temperature 300 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 7939 _reflns_number_total 10575 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _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 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 1.322 _refine_diff_density_min -1.416 _refine_diff_density_rms 0.112 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.121 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1040 _refine_ls_number_reflns 10575 _refine_ls_number_restraints 1568 _refine_ls_R_factor_all 0.1090 _refine_ls_R_factor_gt 0.0744 _refine_ls_restrained_S_all 1.072 _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^)+(0.0189P)^2^+21.3026P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1337 _refine_ls_wR_factor_ref 0.1468 _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 C66-C65 = C65-C64 = C64-C63 = C63-C62 = C62-C61 1.52 with sigma of 0.02 C62-C61 = C63-C62 = C64-C63 = C65-C64 = C66-C65 1.54 with sigma of 0.01 C66-C64 = C63-C61 2.53 with sigma of 0.04 C65-C63 = C64-C62 2.54 with sigma of 0.04 O1-C56A \\sim O1-C56 \\sim O1-C53A \\sim O1-C53 with sigma of 0.02 C56A-C55A \\sim C56-C55 \\sim C55A-C54A \\sim C54A-C53A \\sim C54-C53 \\sim C55-C54 with sigma of 0.02 C66-C65 \\sim C65-C64 \\sim C64-C63 \\sim C63-C62 \\sim C62-C61 with sigma of 0.02 N2-C15 \\sim N2-C15A \\sim N2-C11A \\sim N2-C11 \\sim N2-C10 with sigma of 0.02 C66-C64 \\sim C64-C62 \\sim C65-C63 \\sim C63-C61 with sigma of 0.04 C15-C14 \\sim C15A-C14A \\sim C14A-C13A \\sim C14-C13 \\sim C13A-C12A \\sim C13-C12 \\sim C12A-C11A ~ C12-C11 with sigma of 0.02 Si1-C57 \\sim Si1A-C57 \\sim Si1A-C58A \\sim Si1-C60 \\sim Si1A-C59A \\sim Si1-C58 \\sim Si1A-C60A ~ Si1-C59 with sigma of 0.02 C57-C58A \\sim C57-C59A \\sim C57-C60A with sigma of 0.02 C36-C35 \\sim C36A-C35 with sigma of 0.02 N5A-C36A \\sim N5-C36 \\sim N5A-C37A \\sim N5-C37 \\sim N5A-C41A \\sim N5-C41 with sigma of 0.02 C38A-C37A \\sim C38-C37 \\sim C39-C38 \\sim C39A-C38A \\sim C40A-C39A \\sim C40-C39 \\sim C41A-C40A ~ C41-C40 with sigma of 0.02 N3-C17 \\sim N3-C17A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints O1 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C53A \\sim C54A \\sim C55A \\sim C56A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C66 \\sim C65 \\sim C64 \\sim C63 \\sim C62 \\sim C61: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C66 \\sim C65 \\sim C64 \\sim C63 \\sim C62 \\sim C61: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C57 \\sim Si1 \\sim C58 \\sim C59 \\sim C60 \\sim Si1A \\sim C58A \\sim C59A \\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C35 \\sim N5 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim N5A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N6 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N3 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 4. Rigid body (RIGU) restrains C66, C65, C64, C63, C62, C61 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Same fragment restrains {O1, C53A, C54A, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04 as in {O1, C53, C54, C55, C56} {C35, N5A, C36A, C37A, C38A, C39A, C40A, C41A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C35, N5, C36, C37, C38, C39, C40, C41} {C57, Si1A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C57, Si1, C58, C59, C60} {N2, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N2, C11, C12, C13, C14, C15} {N3, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N3, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26} {N6, C43, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N6, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52} 6. Others Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)= Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=1-FVAR(1) Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)= Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(1) Sof(H35C)=Sof(H35D)=Sof(N5A)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)= Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)= Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(2) Sof(H35A)=Sof(H35B)=Sof(N5)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)= Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)= Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(2) Sof(H57C)=Sof(H57D)=Sof(Si1A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)= Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)= Sof(H60F)=1-FVAR(3) Sof(H57A)=Sof(H57B)=Sof(Si1)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)= Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(3) Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)= Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)= Sof(H15D)=1-FVAR(4) Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)= Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(4) Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)= Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48C)=Sof(H48D)= Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51A)= Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(5) Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)= Sof(H46B)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49)= Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52A)=Sof(H52B)= FVAR(5) Sof(C17A)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)= Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22C)= Sof(H22D)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)= Sof(H25A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(6) Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)= Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)= Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)= Sof(H26B)=FVAR(6) Fixed Sof: C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C65(0.5) H65A(0.5) H65B(0.5) C64(0.5) H64A(0.5) H64B(0.5) C63(0.5) H63A(0.5) H63B(0.5) C62(0.5) H62A(0.5) H62B(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) 7.a Riding coordinates: C61(H61A,H61B,H61C) 7.b Ternary CH refined with riding coordinates: C21(H21), C23(H23), C25(H25), C47(H47), C49(H49), C51(H51), C21A(H21A), C23A(H23A), C25A(H25A), C47A(H47A), C49A(H49A), C51A(H51A) 7.c Secondary CH2 refined with riding coordinates: C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C11(H11A, H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A, H48B), C50(H50A,H50B), C52(H52A,H52B), C9(H9A,H9B), C10(H10A,H10B), C35(H35A, H35B), C35(H35C,H35D), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C57(H57A,H57B), C57(H57C,H57D), C65(H65A,H65B), C64(H64A,H64B), C63(H63A,H63B), C62(H62A,H62B), C36A(H36C, H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C, H14D), C15A(H15C,H15D), C18A(H18C,H18D), C19A(H19C,H19D), C20A(H20C,H20D), C22A(H22C,H22D), C24A(H24C,H24D), C26A(H26C,H26D), C44A(H44C,H44D), C45A(H45C, H45D), C46A(H46C,H46D), C48A(H48C,H48D), C50A(H50C,H50D), C52A(H52C,H52D), C53A(H53C,H53D), C54A(H54C,H54D), C55A(H55C,H55D), C56A(H56C,H56D) 7.d Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C30(H30), C31(H31), C32(H32), C33(H33), C42(H42) 7.e Idealised Me refined as rotating group: C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C66(H66A,H66B, H66C), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F) ; _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 Yb1 Yb 0.76645(4) 0.28128(3) 0.25049(2) 0.04582(13) Uani 1 1 d . . . . . O1 O 0.8786(7) 0.1261(5) 0.2434(3) 0.0746(19) Uani 1 1 d D U . . . C53 C 0.905(3) 0.069(2) 0.2882(10) 0.090(4) Uani 0.475(12) 1 d D U P A 1 H53A H 0.918036 0.119387 0.326592 0.108 Uiso 0.475(12) 1 calc R U P A 1 H53B H 0.831052 0.017940 0.288132 0.108 Uiso 0.475(12) 1 calc R U P A 1 C54 C 1.014(2) 0.011(2) 0.2800(12) 0.104(4) Uani 0.475(12) 1 d D U P A 1 H54A H 0.991199 -0.065888 0.275492 0.124 Uiso 0.475(12) 1 calc R U P A 1 H54B H 1.078855 0.036560 0.313531 0.124 Uiso 0.475(12) 1 calc R U P A 1 C55 C 1.060(3) 0.031(2) 0.2277(12) 0.102(3) Uani 0.475(12) 1 d D U P A 1 H55A H 1.043252 -0.034069 0.195728 0.122 Uiso 0.475(12) 1 calc R U P A 1 H55B H 1.151647 0.051386 0.234388 0.122 Uiso 0.475(12) 1 calc R U P A 1 C56 C 0.995(2) 0.116(2) 0.2129(12) 0.096(3) Uani 0.475(12) 1 d D U P A 1 H56A H 0.971655 0.100577 0.170499 0.115 Uiso 0.475(12) 1 calc R U P A 1 H56B H 1.050030 0.183360 0.224814 0.115 Uiso 0.475(12) 1 calc R U P A 1 N1 N 1.0775(7) 0.4236(6) 0.3191(3) 0.0523(19) Uani 1 1 d . . . . . N2 N 1.1904(8) 0.6068(6) 0.2253(3) 0.0663(19) Uani 1 1 d D U . . . C11 C 1.108(3) 0.571(2) 0.1694(8) 0.075(4) Uani 0.47(4) 1 d D U P B 1 H11A H 1.025666 0.599882 0.173761 0.090 Uiso 0.47(4) 1 calc R U P B 1 H11B H 1.092890 0.492802 0.158833 0.090 Uiso 0.47(4) 1 calc R U P B 1 C12 C 1.170(3) 0.610(2) 0.1210(9) 0.079(4) Uani 0.47(4) 1 d D U P B 1 H12A H 1.250015 0.578529 0.115362 0.095 Uiso 0.47(4) 1 calc R U P B 1 H12B H 1.114500 0.587243 0.084106 0.095 Uiso 0.47(4) 1 calc R U P B 1 C13 C 1.196(3) 0.732(2) 0.1365(12) 0.079(4) Uani 0.47(4) 1 d D U P B 1 H13A H 1.250990 0.753749 0.109051 0.095 Uiso 0.47(4) 1 calc R U P B 1 H13B H 1.116246 0.763537 0.131950 0.095 Uiso 0.47(4) 1 calc R U P B 1 C14 C 1.260(3) 0.777(2) 0.1986(12) 0.078(4) Uani 0.47(4) 1 d D U P B 1 H14A H 1.254695 0.854879 0.209465 0.094 Uiso 0.47(4) 1 calc R U P B 1 H14B H 1.349238 0.764998 0.200237 0.094 Uiso 0.47(4) 1 calc R U P B 1 C15 C 1.197(4) 0.7254(11) 0.2429(12) 0.075(3) Uani 0.47(4) 1 d D U P B 1 H15A H 1.244855 0.751101 0.281596 0.090 Uiso 0.47(4) 1 calc R U P B 1 H15B H 1.110712 0.746769 0.245690 0.090 Uiso 0.47(4) 1 calc R U P B 1 N3 N 0.7352(7) 0.2644(5) 0.3549(3) 0.0472(16) Uani 1 1 d D U . . . C17 C 0.6241(12) 0.2104(10) 0.3770(6) 0.052(2) Uani 0.67(4) 1 d D U P C 1 C18 C 0.5118(13) 0.2752(12) 0.3697(9) 0.056(3) Uani 0.67(4) 1 d D U P C 1 H18A H 0.498074 0.281281 0.329004 0.067 Uiso 0.67(4) 1 calc R U P C 1 H18B H 0.530296 0.347561 0.394931 0.067 Uiso 0.67(4) 1 calc R U P C 1 C19 C 0.5960(16) 0.0957(11) 0.3376(7) 0.059(3) Uani 0.67(4) 1 d D U P C 1 H19A H 0.668093 0.054689 0.342696 0.071 Uiso 0.67(4) 1 calc R U P C 1 H19B H 0.583583 0.098989 0.296409 0.071 Uiso 0.67(4) 1 calc R U P C 1 C20 C 0.6475(15) 0.2026(13) 0.4413(6) 0.056(3) Uani 0.67(4) 1 d D U P C 1 H20A H 0.666268 0.274656 0.466925 0.067 Uiso 0.67(4) 1 calc R U P C 1 H20B H 0.720480 0.162516 0.446188 0.067 Uiso 0.67(4) 1 calc R U P C 1 C21 C 0.3886(14) 0.2181(14) 0.3864(11) 0.064(3) Uani 0.67(4) 1 d D U P C 1 H21 H 0.315194 0.259094 0.381484 0.076 Uiso 0.67(4) 1 calc R U P C 1 C22 C 0.3651(15) 0.1053(18) 0.3460(8) 0.068(3) Uani 0.67(4) 1 d D U P C 1 H22A H 0.286943 0.068911 0.354154 0.082 Uiso 0.67(4) 1 calc R U P C 1 H22B H 0.353748 0.110947 0.305155 0.082 Uiso 0.67(4) 1 calc R U P C 1 C23 C 0.4744(17) 0.0390(12) 0.3541(8) 0.067(3) Uani 0.67(4) 1 d D U P C 1 H23 H 0.455366 -0.033983 0.328519 0.080 Uiso 0.67(4) 1 calc R U P C 1 C24 C 0.5006(18) 0.0326(12) 0.4178(8) 0.069(3) Uani 0.67(4) 1 d D U P C 1 H24A H 0.573842 -0.007518 0.422047 0.082 Uiso 0.67(4) 1 calc R U P C 1 H24B H 0.427299 -0.005908 0.428944 0.082 Uiso 0.67(4) 1 calc R U P C 1 C25 C 0.5267(16) 0.1445(14) 0.4586(6) 0.063(3) Uani 0.67(4) 1 d D U P C 1 H25 H 0.541002 0.139245 0.499846 0.076 Uiso 0.67(4) 1 calc R U P C 1 C26 C 0.416(2) 0.2123(12) 0.4508(9) 0.065(3) Uani 0.67(4) 1 d D U P C 1 H26A H 0.339533 0.180308 0.463286 0.077 Uiso 0.67(4) 1 calc R U P C 1 H26B H 0.436474 0.284821 0.475549 0.077 Uiso 0.67(4) 1 calc R U P C 1 N4 N 0.4964(7) 0.0874(5) 0.1722(3) 0.055(2) Uani 1 1 d . . . . . N6 N 0.6172(6) 0.4166(5) 0.2544(3) 0.0394(15) Uani 1 1 d D U . . . C43 C 0.6356(8) 0.5343(6) 0.2822(4) 0.0488(17) Uani 1 1 d D U . . . C44 C 0.700(3) 0.5508(16) 0.3449(8) 0.063(3) Uani 0.365(16) 1 d D U P D 1 H44A H 0.778626 0.516250 0.343795 0.076 Uiso 0.365(16) 1 calc R U P D 1 H44B H 0.644216 0.516135 0.367499 0.076 Uiso 0.365(16) 1 calc R U P D 1 C45 C 0.723(3) 0.5856(15) 0.2464(11) 0.065(3) Uani 0.365(16) 1 d D U P D 1 H45A H 0.680927 0.578123 0.206895 0.078 Uiso 0.365(16) 1 calc R U P D 1 H45B H 0.799987 0.548236 0.242921 0.078 Uiso 0.365(16) 1 calc R U P D 1 C46 C 0.5145(17) 0.5935(15) 0.2854(13) 0.061(3) Uani 0.365(16) 1 d D U P D 1 H46A H 0.457575 0.563612 0.309362 0.073 Uiso 0.365(16) 1 calc R U P D 1 H46B H 0.470190 0.582884 0.246000 0.073 Uiso 0.365(16) 1 calc R U P D 1 C47 C 0.732(3) 0.6756(17) 0.3775(10) 0.066(3) Uani 0.365(16) 1 d D U P D 1 H47 H 0.772424 0.686153 0.418100 0.080 Uiso 0.365(16) 1 calc R U P D 1 C48 C 0.821(2) 0.716(2) 0.3373(16) 0.070(3) Uani 0.365(16) 1 d D U P D 1 H48A H 0.851554 0.791287 0.355059 0.084 Uiso 0.365(16) 1 calc R U P D 1 H48B H 0.894652 0.675048 0.335282 0.084 Uiso 0.365(16) 1 calc R U P D 1 C49 C 0.761(3) 0.7079(16) 0.2759(13) 0.068(3) Uani 0.365(16) 1 d D U P D 1 H49 H 0.821489 0.739643 0.253349 0.082 Uiso 0.365(16) 1 calc R U P D 1 C50 C 0.642(3) 0.7608(19) 0.2767(12) 0.069(3) Uani 0.365(16) 1 d D U P D 1 H50A H 0.602055 0.749950 0.236468 0.083 Uiso 0.365(16) 1 calc R U P D 1 H50B H 0.662234 0.838001 0.292816 0.083 Uiso 0.365(16) 1 calc R U P D 1 C51 C 0.550(2) 0.7170(17) 0.3129(12) 0.065(3) Uani 0.365(16) 1 d D U P D 1 H51 H 0.472388 0.754951 0.313483 0.078 Uiso 0.365(16) 1 calc R U P D 1 C52 C 0.609(3) 0.725(2) 0.3750(10) 0.067(3) Uani 0.365(16) 1 d D U P D 1 H52A H 0.623503 0.801161 0.395687 0.081 Uiso 0.365(16) 1 calc R U P D 1 H52B H 0.548511 0.690044 0.395507 0.081 Uiso 0.365(16) 1 calc R U P D 1 C1 C 0.9545(9) 0.3753(7) 0.3172(4) 0.053(2) Uani 1 1 d . . . . . C2 C 0.9453(8) 0.3622(7) 0.3755(4) 0.050(2) Uani 1 1 d . . . . . C3 C 1.0615(8) 0.4067(6) 0.4124(4) 0.048(2) Uani 1 1 d . . . . . C4 C 1.1105(10) 0.4181(8) 0.4712(4) 0.063(3) Uani 1 1 d . . . . . H4 H 1.060654 0.392935 0.497139 0.076 Uiso 1 1 calc R U . . . C5 C 1.2325(11) 0.4666(8) 0.4909(4) 0.071(3) Uani 1 1 d . . . . . H5 H 1.264429 0.474654 0.530229 0.085 Uiso 1 1 calc R U . . . C6 C 1.3090(10) 0.5038(8) 0.4527(5) 0.069(3) Uani 1 1 d . . . . . H6 H 1.390917 0.536826 0.467197 0.083 Uiso 1 1 calc R U . . . C7 C 1.2675(9) 0.4935(7) 0.3950(4) 0.060(2) Uani 1 1 d . . . . . H7 H 1.319988 0.516801 0.369471 0.072 Uiso 1 1 calc R U . . . C8 C 1.1421(9) 0.4460(7) 0.3752(4) 0.052(2) Uani 1 1 d . . . . . C9 C 1.1296(9) 0.4515(7) 0.2685(4) 0.059(2) Uani 1 1 d . . . . . H9A H 1.080440 0.409216 0.232353 0.071 Uiso 1 1 calc R U . . . H9B H 1.217294 0.433769 0.267816 0.071 Uiso 1 1 calc R U . . . C10 C 1.1259(9) 0.5708(7) 0.2709(4) 0.059(2) Uani 1 1 d D . . . . H10A H 1.037327 0.586040 0.267120 0.071 Uiso 1 1 calc R U . . . H10B H 1.165506 0.612171 0.309365 0.071 Uiso 1 1 calc R U . . . C16 C 0.8338(9) 0.3096(6) 0.3922(4) 0.048(2) Uani 1 1 d . . . . . H16 H 0.832156 0.307900 0.431671 0.057 Uiso 1 1 calc R U . . . C27 C 0.5649(9) 0.1833(7) 0.2037(4) 0.059(2) Uani 1 1 d . . . . . C28 C 0.4798(8) 0.2608(7) 0.1965(4) 0.052(2) Uani 1 1 d . . . . . C29 C 0.3659(9) 0.2112(7) 0.1597(4) 0.055(2) Uani 1 1 d . . . . . C30 C 0.2550(10) 0.2461(9) 0.1366(4) 0.073(3) Uani 1 1 d . . . . . H30 H 0.243254 0.319329 0.145544 0.087 Uiso 1 1 calc R U . . . C31 C 0.1620(10) 0.1713(11) 0.1002(5) 0.087(4) Uani 1 1 d . . . . . H31 H 0.088129 0.194507 0.084530 0.105 Uiso 1 1 calc R U . . . C32 C 0.1790(12) 0.0617(11) 0.0872(5) 0.090(4) Uani 1 1 d . . . . . H32 H 0.116068 0.012132 0.062977 0.108 Uiso 1 1 calc R U . . . C33 C 0.2857(10) 0.0267(9) 0.1094(5) 0.070(3) Uani 1 1 d . . . . . H33 H 0.295206 -0.046926 0.101059 0.084 Uiso 1 1 calc R U . . . C34 C 0.3807(9) 0.0997(7) 0.1446(4) 0.056(2) Uani 1 1 d . . . . . C35 C 0.5494(11) -0.0162(7) 0.1650(5) 0.071(3) Uani 1 1 d D U . . . H35A H 0.481613 -0.072359 0.164734 0.085 Uiso 0.621(12) 1 calc R U P E 1 H35B H 0.612436 -0.013267 0.198333 0.085 Uiso 0.621(12) 1 calc R U P E 1 H35C H 0.484132 -0.070509 0.169805 0.085 Uiso 0.379(12) 1 calc R U P E 2 H35D H 0.619619 -0.010337 0.195694 0.085 Uiso 0.379(12) 1 calc R U P E 2 N5 N 0.6614(18) -0.1490(11) 0.0996(9) 0.100(3) Uani 0.621(12) 1 d D U P E 1 C36 C 0.611(3) -0.0449(16) 0.1086(9) 0.088(3) Uani 0.621(12) 1 d D U P E 1 H36A H 0.548559 -0.045473 0.075446 0.105 Uiso 0.621(12) 1 calc R U P E 1 H36B H 0.680230 0.010456 0.109436 0.105 Uiso 0.621(12) 1 calc R U P E 1 C37 C 0.735(2) -0.1684(16) 0.0497(10) 0.119(4) Uani 0.621(12) 1 d D U P E 1 H37A H 0.797013 -0.106540 0.053188 0.143 Uiso 0.621(12) 1 calc R U P E 1 H37B H 0.678156 -0.176438 0.013604 0.143 Uiso 0.621(12) 1 calc R U P E 1 C38 C 0.804(2) -0.2705(15) 0.0461(12) 0.127(4) Uani 0.621(12) 1 d D U P E 1 H38A H 0.864471 -0.276100 0.016723 0.152 Uiso 0.621(12) 1 calc R U P E 1 H38B H 0.850610 -0.269756 0.084081 0.152 Uiso 0.621(12) 1 calc R U P E 1 C39 C 0.702(2) -0.3615(16) 0.0290(11) 0.127(4) Uani 0.621(12) 1 d D U P E 1 H39A H 0.655189 -0.361685 -0.008838 0.152 Uiso 0.621(12) 1 calc R U P E 1 H39B H 0.737072 -0.430170 0.025913 0.152 Uiso 0.621(12) 1 calc R U P E 1 C40 C 0.617(2) -0.3436(14) 0.0761(11) 0.123(4) Uani 0.621(12) 1 d D U P E 1 H40A H 0.663651 -0.344885 0.113468 0.148 Uiso 0.621(12) 1 calc R U P E 1 H40B H 0.546617 -0.400987 0.067293 0.148 Uiso 0.621(12) 1 calc R U P E 1 C41 C 0.564(2) -0.2351(13) 0.0807(11) 0.113(4) Uani 0.621(12) 1 d D U P E 1 H41A H 0.521923 -0.232386 0.042469 0.136 Uiso 0.621(12) 1 calc R U P E 1 H41B H 0.500192 -0.227437 0.108565 0.136 Uiso 0.621(12) 1 calc R U P E 1 C42 C 0.5098(8) 0.3759(6) 0.2229(4) 0.048(2) Uani 1 1 d . . . . . H42 H 0.449037 0.422395 0.216805 0.058 Uiso 1 1 calc R U . . . C57 C 0.8404(10) 0.3184(7) 0.1637(3) 0.066(2) Uani 1 1 d D U . . . H57A H 0.876916 0.393088 0.177834 0.079 Uiso 0.63(3) 1 calc R U P F 1 H57B H 0.913730 0.276981 0.159634 0.079 Uiso 0.63(3) 1 calc R U P F 1 H57C H 0.883556 0.391107 0.177109 0.079 Uiso 0.37(3) 1 calc R U P F 2 H57D H 0.908037 0.271519 0.155820 0.079 Uiso 0.37(3) 1 calc R U P F 2 Si1 Si 0.7866(13) 0.3132(10) 0.0880(4) 0.074(2) Uani 0.63(3) 1 d D U P F 1 C58 C 0.780(3) 0.1738(13) 0.0442(8) 0.094(5) Uani 0.63(3) 1 d D U P F 1 H58A H 0.859031 0.145001 0.051945 0.141 Uiso 0.63(3) 1 calc R U P F 1 H58B H 0.765042 0.172690 0.002897 0.141 Uiso 0.63(3) 1 calc R U P F 1 H58C H 0.710937 0.130442 0.054731 0.141 Uiso 0.63(3) 1 calc R U P F 1 C59 C 0.6266(18) 0.361(2) 0.0816(10) 0.093(5) Uani 0.63(3) 1 d D U P F 1 H59A H 0.562379 0.302675 0.080277 0.140 Uiso 0.63(3) 1 calc R U P F 1 H59B H 0.614185 0.386441 0.046057 0.140 Uiso 0.63(3) 1 calc R U P F 1 H59C H 0.619824 0.419191 0.115185 0.140 Uiso 0.63(3) 1 calc R U P F 1 C60 C 0.887(2) 0.3981(18) 0.0516(8) 0.090(5) Uani 0.63(3) 1 d D U P F 1 H60A H 0.896546 0.471592 0.074504 0.135 Uiso 0.63(3) 1 calc R U P F 1 H60B H 0.846425 0.394921 0.012703 0.135 Uiso 0.63(3) 1 calc R U P F 1 H60C H 0.969319 0.371788 0.048818 0.135 Uiso 0.63(3) 1 calc R U P F 1 C66 C -0.145(8) 0.166(5) 0.570(3) 0.270(19) Uani 0.5 1 d D U P G -1 H66A H -0.103471 0.227051 0.558895 0.405 Uiso 0.5 1 calc R U P G -1 H66B H -0.107789 0.161551 0.607980 0.405 Uiso 0.5 1 calc R U P G -1 H66C H -0.234621 0.174052 0.570828 0.405 Uiso 0.5 1 calc R U P G -1 C65 C -0.128(4) 0.062(5) 0.524(2) 0.269(16) Uani 0.5 1 d D U P G -1 H65A H -0.197249 0.006766 0.523753 0.322 Uiso 0.5 1 calc R U P G -1 H65B H -0.132885 0.076213 0.484722 0.322 Uiso 0.5 1 calc R U P G -1 C64 C 0.000(4) 0.020(5) 0.5376(16) 0.267(16) Uani 0.5 1 d D U P G -1 H64A H 0.069208 0.074848 0.537695 0.321 Uiso 0.5 1 calc R U P G -1 H64B H 0.004921 0.005571 0.576785 0.321 Uiso 0.5 1 calc R U P G -1 C63 C 0.018(5) -0.084(4) 0.492(2) 0.262(16) Uani 0.5 1 d D U P G -1 H63A H -0.064464 -0.121426 0.474680 0.314 Uiso 0.5 1 calc R U P G -1 H63B H 0.063439 -0.131944 0.511936 0.314 Uiso 0.5 1 calc R U P G -1 C62 C 0.095(5) -0.057(4) 0.444(2) 0.263(16) Uani 0.5 1 d D U P G -1 H62A H 0.165062 -0.002043 0.461332 0.316 Uiso 0.5 1 calc R U P G -1 H62B H 0.040265 -0.029097 0.416435 0.316 Uiso 0.5 1 calc R U P G -1 C61 C 0.149(8) -0.159(6) 0.410(3) 0.259(19) Uani 0.5 1 d D U P G -1 H61A H 0.125698 -0.169416 0.368162 0.389 Uiso 0.5 1 d R U P G -1 H61B H 0.113858 -0.221086 0.422452 0.389 Uiso 0.5 1 d R U P G -1 H61C H 0.240218 -0.151316 0.418162 0.389 Uiso 0.5 1 d R U P G -1 Si1A Si 0.764(2) 0.3157(17) 0.0910(6) 0.074(3) Uani 0.37(3) 1 d D U P F 2 C58A C 0.636(3) 0.407(3) 0.0945(15) 0.093(8) Uani 0.37(3) 1 d D U P F 2 H58D H 0.569614 0.381444 0.114926 0.139 Uiso 0.37(3) 1 calc R U P F 2 H58E H 0.602098 0.407079 0.055078 0.139 Uiso 0.37(3) 1 calc R U P F 2 H58F H 0.670779 0.478443 0.115225 0.139 Uiso 0.37(3) 1 calc R U P F 2 C59A C 0.879(4) 0.354(3) 0.0428(11) 0.094(7) Uani 0.37(3) 1 d D U P F 2 H59D H 0.837432 0.344352 0.003497 0.142 Uiso 0.37(3) 1 calc R U P F 2 H59E H 0.948342 0.308764 0.041805 0.142 Uiso 0.37(3) 1 calc R U P F 2 H59F H 0.912823 0.428226 0.057927 0.142 Uiso 0.37(3) 1 calc R U P F 2 C60A C 0.690(4) 0.181(2) 0.0512(11) 0.087(6) Uani 0.37(3) 1 d D U P F 2 H60D H 0.745626 0.127265 0.057985 0.130 Uiso 0.37(3) 1 calc R U P F 2 H60E H 0.677505 0.177300 0.009615 0.130 Uiso 0.37(3) 1 calc R U P F 2 H60F H 0.609429 0.166263 0.065197 0.130 Uiso 0.37(3) 1 calc R U P F 2 N5A N 0.687(3) -0.1299(18) 0.1066(15) 0.104(3) Uani 0.379(12) 1 d D U P E 2 C36A C 0.597(4) -0.053(3) 0.1054(13) 0.090(4) Uani 0.379(12) 1 d D U P E 2 H36C H 0.525112 -0.084565 0.076040 0.107 Uiso 0.379(12) 1 calc R U P E 2 H36D H 0.636850 0.009466 0.094001 0.107 Uiso 0.379(12) 1 calc R U P E 2 C37A C 0.788(3) -0.125(2) 0.0723(18) 0.116(4) Uani 0.379(12) 1 d D U P E 2 H37C H 0.842949 -0.059314 0.091541 0.140 Uiso 0.379(12) 1 calc R U P E 2 H37D H 0.751581 -0.114027 0.034812 0.140 Uiso 0.379(12) 1 calc R U P E 2 C38A C 0.874(3) -0.212(2) 0.0580(18) 0.123(4) Uani 0.379(12) 1 d D U P E 2 H38C H 0.940779 -0.204448 0.090647 0.148 Uiso 0.379(12) 1 calc R U P E 2 H38D H 0.915237 -0.205965 0.023199 0.148 Uiso 0.379(12) 1 calc R U P E 2 C39A C 0.800(4) -0.323(2) 0.0467(17) 0.124(4) Uani 0.379(12) 1 d D U P E 2 H39C H 0.733056 -0.334203 0.013741 0.148 Uiso 0.379(12) 1 calc R U P E 2 H39D H 0.854674 -0.380679 0.039902 0.148 Uiso 0.379(12) 1 calc R U P E 2 C40A C 0.745(4) -0.310(2) 0.1049(15) 0.124(4) Uani 0.379(12) 1 d D U P E 2 H40C H 0.812288 -0.281284 0.137208 0.149 Uiso 0.379(12) 1 calc R U P E 2 H40D H 0.709534 -0.380181 0.109125 0.149 Uiso 0.379(12) 1 calc R U P E 2 C41A C 0.643(3) -0.234(2) 0.1062(17) 0.115(4) Uani 0.379(12) 1 d D U P E 2 H41C H 0.580057 -0.262119 0.071951 0.138 Uiso 0.379(12) 1 calc R U P E 2 H41D H 0.599143 -0.233345 0.141196 0.138 Uiso 0.379(12) 1 calc R U P E 2 C11A C 1.136(3) 0.5548(19) 0.1651(6) 0.075(4) Uani 0.53(4) 1 d D U P B 2 H11C H 1.050611 0.576076 0.158756 0.090 Uiso 0.53(4) 1 calc R U P B 2 H11D H 1.128309 0.477004 0.160570 0.090 Uiso 0.53(4) 1 calc R U P B 2 C12A C 1.214(3) 0.582(2) 0.1180(8) 0.080(4) Uani 0.53(4) 1 d D U P B 2 H12C H 1.296610 0.554833 0.121454 0.096 Uiso 0.53(4) 1 calc R U P B 2 H12D H 1.170154 0.547084 0.079124 0.096 Uiso 0.53(4) 1 calc R U P B 2 C13A C 1.232(3) 0.703(2) 0.1242(10) 0.079(4) Uani 0.53(4) 1 d D U P B 2 H13C H 1.287561 0.720345 0.096151 0.094 Uiso 0.53(4) 1 calc R U P B 2 H13D H 1.149915 0.730180 0.116669 0.094 Uiso 0.53(4) 1 calc R U P B 2 C14A C 1.290(3) 0.754(2) 0.1867(10) 0.078(4) Uani 0.53(4) 1 d D U P B 2 H14C H 1.300728 0.831931 0.192662 0.094 Uiso 0.53(4) 1 calc R U P B 2 H14D H 1.374517 0.729833 0.192780 0.094 Uiso 0.53(4) 1 calc R U P B 2 C15A C 1.208(3) 0.7237(11) 0.2315(11) 0.075(3) Uani 0.53(4) 1 d D U P B 2 H15C H 1.247576 0.758435 0.271053 0.090 Uiso 0.53(4) 1 calc R U P B 2 H15D H 1.124988 0.750220 0.226348 0.090 Uiso 0.53(4) 1 calc R U P B 2 C17A C 0.6215(19) 0.2101(18) 0.3756(11) 0.053(2) Uani 0.33(4) 1 d D U P C 2 C18A C 0.503(2) 0.255(3) 0.3525(17) 0.057(3) Uani 0.33(4) 1 d D U P C 2 H18C H 0.502768 0.249416 0.310380 0.069 Uiso 0.33(4) 1 calc R U P C 2 H18D H 0.505263 0.331424 0.371999 0.069 Uiso 0.33(4) 1 calc R U P C 2 C19A C 0.617(3) 0.0883(18) 0.3479(16) 0.059(3) Uani 0.33(4) 1 d D U P C 2 H19C H 0.693577 0.060725 0.362709 0.071 Uiso 0.33(4) 1 calc R U P C 2 H19D H 0.614919 0.075928 0.305289 0.071 Uiso 0.33(4) 1 calc R U P C 2 C20A C 0.625(3) 0.225(3) 0.4423(10) 0.056(3) Uani 0.33(4) 1 d D U P C 2 H20C H 0.632456 0.301043 0.461422 0.068 Uiso 0.33(4) 1 calc R U P C 2 H20D H 0.699693 0.194367 0.456973 0.068 Uiso 0.33(4) 1 calc R U P C 2 C21A C 0.380(2) 0.192(3) 0.365(2) 0.064(3) Uani 0.33(4) 1 d D U P C 2 H21A H 0.302945 0.218333 0.348545 0.076 Uiso 0.33(4) 1 calc R U P C 2 C22A C 0.383(3) 0.072(3) 0.3364(14) 0.066(3) Uani 0.33(4) 1 d D U P C 2 H22C H 0.305074 0.031550 0.341562 0.080 Uiso 0.33(4) 1 calc R U P C 2 H22D H 0.388468 0.062202 0.294293 0.080 Uiso 0.33(4) 1 calc R U P C 2 C23A C 0.497(3) 0.0285(19) 0.3639(14) 0.066(3) Uani 0.33(4) 1 d D U P C 2 H23A H 0.494599 -0.049274 0.346517 0.079 Uiso 0.33(4) 1 calc R U P C 2 C24A C 0.500(3) 0.048(2) 0.4303(14) 0.067(3) Uani 0.33(4) 1 d D U P C 2 H24C H 0.425923 0.008611 0.440066 0.080 Uiso 0.33(4) 1 calc R U P C 2 H24D H 0.576146 0.021046 0.446124 0.080 Uiso 0.33(4) 1 calc R U P C 2 C25A C 0.502(3) 0.167(3) 0.4581(11) 0.063(3) Uani 0.33(4) 1 d D U P C 2 H25A H 0.502208 0.179258 0.501060 0.075 Uiso 0.33(4) 1 calc R U P C 2 C26A C 0.386(3) 0.211(2) 0.432(2) 0.065(3) Uani 0.33(4) 1 d D U P C 2 H26C H 0.308125 0.176789 0.441654 0.078 Uiso 0.33(4) 1 calc R U P C 2 H26D H 0.389211 0.288308 0.448652 0.078 Uiso 0.33(4) 1 calc R U P C 2 C44A C 0.6356(18) 0.5443(10) 0.3483(5) 0.061(3) Uani 0.635(16) 1 d D U P D 2 H44C H 0.697868 0.500316 0.361440 0.073 Uiso 0.635(16) 1 calc R U P D 2 H44D H 0.551944 0.517994 0.356444 0.073 Uiso 0.635(16) 1 calc R U P D 2 C45A C 0.7627(13) 0.5785(10) 0.2689(8) 0.062(3) Uani 0.635(16) 1 d D U P D 2 H45C H 0.761335 0.570465 0.226552 0.074 Uiso 0.635(16) 1 calc R U P D 2 H45D H 0.828676 0.536987 0.281344 0.074 Uiso 0.635(16) 1 calc R U P D 2 C46A C 0.5313(13) 0.6015(10) 0.2627(7) 0.058(3) Uani 0.635(16) 1 d D U P D 2 H46C H 0.448667 0.574606 0.271772 0.070 Uiso 0.635(16) 1 calc R U P D 2 H46D H 0.526784 0.594607 0.220381 0.070 Uiso 0.635(16) 1 calc R U P D 2 C47A C 0.670(2) 0.6672(11) 0.3832(6) 0.068(3) Uani 0.635(16) 1 d D U P D 2 H47A H 0.673657 0.675303 0.426038 0.082 Uiso 0.635(16) 1 calc R U P D 2 C48A C 0.7992(17) 0.7022(14) 0.3651(9) 0.072(3) Uani 0.635(16) 1 d D U P D 2 H48C H 0.828283 0.774915 0.388072 0.086 Uiso 0.635(16) 1 calc R U P D 2 H48D H 0.860833 0.654635 0.374803 0.086 Uiso 0.635(16) 1 calc R U P D 2 C49A C 0.7963(16) 0.7006(12) 0.3010(9) 0.070(3) Uani 0.635(16) 1 d D U P D 2 H49A H 0.879536 0.728476 0.291916 0.085 Uiso 0.635(16) 1 calc R U P D 2 C50A C 0.6943(17) 0.7614(12) 0.2826(8) 0.070(3) Uani 0.635(16) 1 d D U P D 2 H50C H 0.691782 0.755244 0.240318 0.084 Uiso 0.635(16) 1 calc R U P D 2 H50D H 0.714353 0.837251 0.302289 0.084 Uiso 0.635(16) 1 calc R U P D 2 C51A C 0.5643(15) 0.7231(11) 0.2961(7) 0.064(3) Uani 0.635(16) 1 d D U P D 2 H51A H 0.499704 0.767110 0.283790 0.076 Uiso 0.635(16) 1 calc R U P D 2 C52A C 0.5639(17) 0.7251(13) 0.3606(7) 0.068(3) Uani 0.635(16) 1 d D U P D 2 H52C H 0.482230 0.691251 0.366752 0.082 Uiso 0.635(16) 1 calc R U P D 2 H52D H 0.572886 0.799649 0.383201 0.082 Uiso 0.635(16) 1 calc R U P D 2 C53A C 0.985(2) 0.0957(15) 0.2810(10) 0.094(3) Uani 0.525(12) 1 d D U P A 2 H53C H 1.066589 0.129852 0.275574 0.113 Uiso 0.525(12) 1 calc R U P A 2 H53D H 0.971585 0.115656 0.322476 0.113 Uiso 0.525(12) 1 calc R U P A 2 C54A C 0.977(3) -0.0213(15) 0.2594(10) 0.102(4) Uani 0.525(12) 1 d D U P A 2 H54C H 1.050682 -0.051042 0.274747 0.123 Uiso 0.525(12) 1 calc R U P A 2 H54D H 0.899214 -0.057039 0.268725 0.123 Uiso 0.525(12) 1 calc R U P A 2 C55A C 0.975(3) -0.0273(18) 0.1987(10) 0.105(4) Uani 0.525(12) 1 d D U P A 2 H55C H 0.925282 -0.093384 0.175945 0.126 Uiso 0.525(12) 1 calc R U P A 2 H55D H 1.060779 -0.026188 0.187356 0.126 Uiso 0.525(12) 1 calc R U P A 2 C56A C 0.916(3) 0.0663(18) 0.1883(8) 0.098(4) Uani 0.525(12) 1 d D U P A 2 H56C H 0.975702 0.111758 0.173055 0.118 Uiso 0.525(12) 1 calc R U P A 2 H56D H 0.841124 0.043453 0.159310 0.118 Uiso 0.525(12) 1 calc R U P A 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 Yb1 0.0513(2) 0.0425(2) 0.0443(2) 0.00906(15) 0.00847(16) 0.00849(15) O1 0.087(5) 0.063(4) 0.088(5) 0.031(3) 0.027(4) 0.036(3) C53 0.099(7) 0.078(7) 0.106(7) 0.032(6) 0.023(6) 0.039(6) C54 0.111(7) 0.088(7) 0.116(7) 0.027(6) 0.012(6) 0.030(6) C55 0.109(7) 0.089(6) 0.113(7) 0.026(6) 0.016(6) 0.030(6) C56 0.106(7) 0.081(6) 0.108(7) 0.025(6) 0.021(6) 0.031(6) N1 0.053(5) 0.057(5) 0.046(4) 0.012(3) 0.016(4) -0.009(4) N2 0.066(5) 0.073(4) 0.073(4) 0.040(4) 0.019(4) 0.003(4) C11 0.079(7) 0.081(7) 0.079(6) 0.042(6) 0.021(6) 0.007(6) C12 0.082(7) 0.085(7) 0.082(6) 0.041(6) 0.023(6) 0.011(6) C13 0.082(7) 0.085(7) 0.084(6) 0.042(6) 0.025(6) 0.006(6) C14 0.077(7) 0.084(6) 0.085(6) 0.040(6) 0.026(6) -0.001(6) C15 0.074(7) 0.079(6) 0.083(7) 0.041(6) 0.022(6) -0.003(6) N3 0.063(4) 0.034(3) 0.046(4) 0.008(3) 0.019(3) 0.001(3) C17 0.061(4) 0.035(4) 0.059(4) 0.010(3) 0.022(4) -0.001(3) C18 0.064(5) 0.039(4) 0.067(5) 0.011(4) 0.024(4) 0.005(4) C19 0.069(5) 0.038(4) 0.069(5) 0.009(4) 0.018(4) -0.005(4) C20 0.070(5) 0.037(5) 0.065(5) 0.015(4) 0.025(4) 0.002(4) C21 0.069(4) 0.047(4) 0.074(5) 0.009(4) 0.022(4) 0.004(4) C22 0.072(5) 0.048(5) 0.082(5) 0.008(5) 0.020(5) -0.002(5) C23 0.075(5) 0.044(4) 0.079(5) 0.012(4) 0.017(4) -0.004(4) C24 0.080(5) 0.047(5) 0.080(5) 0.015(4) 0.024(5) -0.005(4) C25 0.076(5) 0.047(4) 0.072(4) 0.018(4) 0.027(4) 0.003(4) C26 0.070(5) 0.054(5) 0.072(5) 0.016(5) 0.026(5) -0.001(4) N4 0.051(5) 0.039(4) 0.069(5) 0.000(4) 0.011(4) -0.008(4) N6 0.040(4) 0.031(3) 0.045(4) 0.001(3) 0.009(3) 0.009(3) C43 0.048(4) 0.035(3) 0.063(4) 0.007(3) 0.008(3) 0.008(3) C44 0.067(7) 0.047(5) 0.071(6) 0.004(5) 0.001(6) 0.012(6) C45 0.061(6) 0.048(5) 0.079(6) 0.004(6) 0.011(6) 0.005(5) C46 0.054(6) 0.046(5) 0.080(6) 0.004(6) 0.010(6) 0.013(5) C47 0.066(6) 0.053(5) 0.076(5) 0.006(4) 0.006(5) 0.010(5) C48 0.065(6) 0.055(5) 0.083(6) 0.006(6) 0.008(6) 0.005(5) C49 0.063(6) 0.051(5) 0.086(6) 0.008(5) 0.009(5) 0.007(5) C50 0.063(6) 0.054(5) 0.089(6) 0.011(5) 0.005(6) 0.010(5) C51 0.060(5) 0.050(4) 0.083(5) 0.008(5) 0.008(5) 0.015(4) C52 0.066(6) 0.053(5) 0.079(6) 0.006(5) 0.007(5) 0.014(5) C1 0.070(7) 0.045(5) 0.049(5) 0.012(4) 0.016(5) 0.009(5) C2 0.052(6) 0.055(5) 0.044(5) 0.013(4) 0.017(4) -0.001(4) C3 0.054(6) 0.041(5) 0.047(5) 0.007(4) 0.011(4) 0.004(4) C4 0.086(8) 0.062(6) 0.041(5) 0.010(4) 0.007(5) 0.007(5) C5 0.081(8) 0.070(7) 0.051(6) 0.001(5) -0.013(6) 0.011(6) C6 0.059(7) 0.062(6) 0.078(8) 0.003(5) -0.003(6) 0.003(5) C7 0.043(6) 0.064(6) 0.068(7) 0.011(5) 0.005(5) -0.003(5) C8 0.056(6) 0.046(5) 0.051(6) 0.005(4) 0.011(5) 0.008(4) C9 0.066(6) 0.066(6) 0.048(5) 0.019(5) 0.021(5) -0.004(5) C10 0.053(6) 0.065(6) 0.069(6) 0.028(5) 0.023(5) 0.006(5) C16 0.064(6) 0.039(5) 0.045(5) 0.016(4) 0.018(4) 0.006(4) C27 0.062(6) 0.042(5) 0.070(6) 0.005(4) 0.022(5) 0.001(5) C28 0.045(5) 0.046(5) 0.060(6) 0.002(4) 0.010(4) -0.006(4) C29 0.047(6) 0.057(6) 0.057(6) 0.006(4) 0.011(5) 0.001(4) C30 0.065(7) 0.078(7) 0.068(7) 0.001(6) 0.009(6) 0.005(6) C31 0.049(7) 0.117(11) 0.086(8) 0.009(8) 0.003(6) 0.000(7) C32 0.062(8) 0.107(10) 0.076(8) -0.012(7) 0.005(6) -0.027(7) C33 0.052(7) 0.066(7) 0.081(7) -0.005(6) 0.014(6) -0.007(5) C34 0.050(6) 0.047(5) 0.060(6) -0.007(4) 0.014(5) -0.009(4) C35 0.092(6) 0.036(4) 0.089(6) 0.008(4) 0.039(5) 0.013(4) N5 0.125(7) 0.060(5) 0.119(6) 0.009(5) 0.056(5) 0.028(5) C36 0.113(7) 0.053(5) 0.106(6) 0.016(5) 0.054(6) 0.023(5) C37 0.140(8) 0.078(6) 0.138(7) 0.001(6) 0.055(6) 0.028(6) C38 0.144(8) 0.084(7) 0.147(7) -0.001(7) 0.051(7) 0.030(6) C39 0.148(9) 0.080(7) 0.147(8) -0.001(7) 0.046(7) 0.031(7) C40 0.146(8) 0.075(6) 0.144(8) 0.001(7) 0.042(7) 0.031(7) C41 0.134(8) 0.071(6) 0.133(7) 0.003(6) 0.044(7) 0.031(6) C42 0.052(6) 0.030(4) 0.063(6) 0.008(4) 0.013(5) 0.008(4) C57 0.096(6) 0.059(5) 0.050(4) 0.020(4) 0.021(4) 0.021(4) Si1 0.103(5) 0.062(3) 0.054(3) 0.014(3) 0.006(3) 0.000(3) C58 0.124(12) 0.078(9) 0.072(9) 0.009(8) 0.008(9) -0.005(10) C59 0.122(10) 0.077(11) 0.073(10) 0.012(9) -0.009(9) 0.007(10) C60 0.140(12) 0.065(11) 0.067(9) 0.028(8) 0.001(9) -0.013(10) C66 0.21(3) 0.35(4) 0.19(4) 0.00(3) -0.07(3) -0.07(3) C65 0.21(2) 0.34(4) 0.19(3) 0.01(2) -0.06(2) -0.08(3) C64 0.20(2) 0.34(4) 0.19(3) 0.01(2) -0.06(2) -0.08(3) C63 0.20(2) 0.34(4) 0.19(3) 0.01(2) -0.06(2) -0.08(3) C62 0.20(2) 0.34(4) 0.19(4) 0.01(2) -0.06(2) -0.08(3) C61 0.20(3) 0.34(4) 0.19(4) 0.01(3) -0.05(3) -0.09(3) Si1A 0.113(6) 0.062(5) 0.051(4) 0.023(4) 0.008(4) -0.001(5) C58A 0.127(14) 0.075(15) 0.069(13) 0.009(13) -0.003(12) 0.006(13) C59A 0.131(12) 0.078(12) 0.069(11) 0.012(11) 0.011(10) -0.001(12) C60A 0.119(13) 0.071(10) 0.065(10) 0.012(10) 0.005(11) 0.001(12) N5A 0.127(7) 0.065(5) 0.121(6) 0.007(5) 0.054(6) 0.028(5) C36A 0.114(7) 0.054(6) 0.107(7) 0.013(6) 0.052(6) 0.023(6) C37A 0.135(8) 0.075(7) 0.136(7) 0.000(6) 0.053(7) 0.026(6) C38A 0.142(9) 0.079(7) 0.144(8) -0.001(7) 0.051(7) 0.028(7) C39A 0.146(9) 0.076(8) 0.146(8) 0.000(8) 0.050(8) 0.031(8) C40A 0.146(8) 0.078(7) 0.146(8) 0.003(7) 0.047(7) 0.033(7) C41A 0.137(8) 0.072(6) 0.135(7) 0.005(6) 0.048(7) 0.031(6) C11A 0.079(7) 0.080(6) 0.079(6) 0.041(5) 0.020(6) 0.010(6) C12A 0.084(7) 0.086(7) 0.082(6) 0.041(6) 0.024(6) 0.012(6) C13A 0.080(7) 0.085(7) 0.084(6) 0.043(6) 0.027(6) 0.005(6) C14A 0.077(7) 0.086(6) 0.085(6) 0.042(6) 0.026(6) -0.002(6) C15A 0.075(7) 0.079(6) 0.083(7) 0.040(5) 0.022(6) -0.004(5) C17A 0.064(4) 0.036(4) 0.061(4) 0.010(4) 0.022(4) 0.000(4) C18A 0.065(5) 0.040(5) 0.067(6) 0.010(5) 0.023(5) 0.004(5) C19A 0.069(5) 0.038(5) 0.068(5) 0.011(5) 0.018(5) -0.003(5) C20A 0.068(5) 0.040(5) 0.065(5) 0.015(5) 0.026(5) 0.001(5) C21A 0.069(5) 0.047(5) 0.074(5) 0.009(5) 0.023(5) 0.003(4) C22A 0.071(6) 0.046(6) 0.080(6) 0.008(5) 0.020(5) 0.000(5) C23A 0.074(5) 0.044(5) 0.078(5) 0.011(4) 0.018(5) -0.004(4) C24A 0.078(5) 0.047(5) 0.077(6) 0.016(5) 0.022(5) -0.003(5) C25A 0.075(5) 0.045(5) 0.072(5) 0.017(4) 0.026(5) 0.001(4) C26A 0.072(6) 0.051(5) 0.074(6) 0.014(5) 0.025(5) 0.003(5) C44A 0.065(6) 0.047(5) 0.067(5) 0.005(4) 0.008(5) 0.010(5) C45A 0.056(6) 0.044(5) 0.082(6) 0.003(5) 0.011(5) 0.008(5) C46A 0.054(5) 0.043(5) 0.077(6) 0.009(5) 0.008(5) 0.014(4) C47A 0.070(6) 0.054(5) 0.076(5) 0.004(4) 0.005(5) 0.013(5) C48A 0.070(6) 0.055(5) 0.084(6) 0.006(5) 0.001(6) 0.004(5) C49A 0.064(5) 0.056(4) 0.086(5) 0.008(5) 0.005(5) 0.004(4) C50A 0.064(5) 0.054(4) 0.090(5) 0.012(4) 0.009(5) 0.010(5) C51A 0.060(5) 0.048(4) 0.082(5) 0.010(4) 0.010(5) 0.016(4) C52A 0.067(6) 0.054(5) 0.081(5) 0.008(5) 0.006(5) 0.015(5) C53A 0.106(7) 0.077(6) 0.110(6) 0.036(6) 0.012(6) 0.031(6) C54A 0.111(7) 0.085(7) 0.116(7) 0.030(6) 0.014(6) 0.028(6) C55A 0.111(7) 0.089(7) 0.116(7) 0.020(6) 0.014(6) 0.031(6) C56A 0.106(7) 0.085(7) 0.106(7) 0.021(6) 0.016(6) 0.030(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 Yb1 O1 2.366(6) . ? Yb1 N3 2.546(6) . ? Yb1 N6 2.418(6) . ? Yb1 C1 2.453(10) . ? Yb1 C27 2.412(10) . ? Yb1 C57 2.368(8) . ? O1 C53 1.430(15) . ? O1 C56 1.470(15) . ? O1 C53A 1.488(15) . ? O1 C56A 1.444(15) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C53 C54 1.420(16) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C54 C55 1.421(16) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C55 C56 1.424(15) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? N1 C1 1.384(11) . ? N1 C8 1.379(11) . ? N1 C9 1.453(10) . ? N2 C11 1.460(14) . ? N2 C15 1.469(14) . ? N2 C10 1.456(9) . ? N2 C11A 1.454(13) . ? N2 C15A 1.460(13) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.520(14) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.510(14) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.505(14) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.522(14) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? N3 C17 1.503(12) . ? N3 C16 1.299(10) . ? N3 C17A 1.509(16) . ? C17 C18 1.516(14) . ? C17 C19 1.530(13) . ? C17 C20 1.527(14) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C18 C21 1.564(14) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 C23 1.546(14) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 C25 1.555(14) . ? C21 H21 0.9800 . ? C21 C22 1.519(16) . ? C21 C26 1.525(17) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 C23 1.507(16) . ? C23 H23 0.9800 . ? C23 C24 1.511(16) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C24 C25 1.514(15) . ? C25 H25 0.9800 . ? C25 C26 1.532(16) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? N4 C27 1.384(11) . ? N4 C34 1.366(11) . ? N4 C35 1.456(11) . ? N6 C43 1.483(9) . ? N6 C42 1.296(10) . ? C43 C44 1.522(17) . ? C43 C45 1.509(17) . ? C43 C46 1.532(16) . ? C43 C44A 1.521(14) . ? C43 C45A 1.499(14) . ? C43 C46A 1.544(13) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C44 C47 1.594(19) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C45 C49 1.559(19) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C46 C51 1.561(18) . ? C47 H47 0.9800 . ? C47 C48 1.53(2) . ? C47 C52 1.49(2) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C48 C49 1.49(2) . ? C49 H49 0.9800 . ? C49 C50 1.47(2) . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C50 C51 1.50(2) . ? C51 H51 0.9800 . ? C51 C52 1.50(2) . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C1 C2 1.420(11) . ? C2 C3 1.431(12) . ? C2 C16 1.436(11) . ? C3 C4 1.395(12) . ? C3 C8 1.413(11) . ? C4 H4 0.9300 . ? C4 C5 1.375(13) . ? C5 H5 0.9300 . ? C5 C6 1.392(14) . ? C6 H6 0.9300 . ? C6 C7 1.352(13) . ? C7 H7 0.9300 . ? C7 C8 1.403(12) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.513(12) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C16 H16 0.9300 . ? C27 C28 1.414(12) . ? C28 C29 1.424(12) . ? C28 C42 1.454(11) . ? C29 C30 1.391(13) . ? C29 C34 1.410(12) . ? C30 H30 0.9300 . ? C30 C31 1.389(14) . ? C31 H31 0.9300 . ? C31 C32 1.390(16) . ? C32 H32 0.9300 . ? C32 C33 1.347(15) . ? C33 H33 0.9300 . ? C33 C34 1.380(12) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C35 H35C 0.9700 . ? C35 H35D 0.9700 . ? C35 C36 1.505(15) . ? C35 C36A 1.508(19) . ? N5 C36 1.446(14) . ? N5 C37 1.441(15) . ? N5 C41 1.408(15) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 C38 1.535(16) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C38 C39 1.482(17) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C39 C40 1.471(16) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 C41 1.517(16) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C42 H42 0.9300 . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C57 H57C 0.9700 . ? C57 H57D 0.9700 . ? C57 Si1 1.794(11) . ? C57 Si1A 1.807(13) . ? Si1 C58 1.831(12) . ? Si1 C59 1.845(13) . ? Si1 C60 1.847(12) . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C66 H66C 0.9600 . ? C66 C65 1.538(8) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C65 C64 1.533(8) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C64 C63 1.533(8) . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C63 C62 1.537(8) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C62 C61 1.537(8) . ? C61 H61A 0.9600 . ? C61 H61B 0.9600 . ? C61 H61C 0.9599 . ? Si1A C58A 1.839(14) . ? Si1A C59A 1.842(14) . ? Si1A C60A 1.835(14) . ? C58A H58D 0.9600 . ? C58A H58E 0.9600 . ? C58A H58F 0.9600 . ? C59A H59D 0.9600 . ? C59A H59E 0.9600 . ? C59A H59F 0.9600 . ? C60A H60D 0.9600 . ? C60A H60E 0.9600 . ? C60A H60F 0.9600 . ? N5A C36A 1.424(16) . ? N5A C37A 1.396(15) . ? N5A C41A 1.375(16) . ? C36A H36C 0.9700 . ? C36A H36D 0.9700 . ? C37A H37C 0.9700 . ? C37A H37D 0.9700 . ? C37A C38A 1.492(17) . ? C38A H38C 0.9700 . ? C38A H38D 0.9700 . ? C38A C39A 1.514(18) . ? C39A H39C 0.9700 . ? C39A H39D 0.9700 . ? C39A C40A 1.503(18) . ? C40A H40C 0.9700 . ? C40A H40D 0.9700 . ? C40A C41A 1.509(18) . ? C41A H41C 0.9700 . ? C41A H41D 0.9700 . ? C11A H11C 0.9700 . ? C11A H11D 0.9700 . ? C11A C12A 1.515(14) . ? C12A H12C 0.9700 . ? C12A H12D 0.9700 . ? C12A C13A 1.513(14) . ? C13A H13C 0.9700 . ? C13A H13D 0.9700 . ? C13A C14A 1.510(14) . ? C14A H14C 0.9700 . ? C14A H14D 0.9700 . ? C14A C15A 1.514(14) . ? C15A H15C 0.9700 . ? C15A H15D 0.9700 . ? C17A C18A 1.521(18) . ? C17A C19A 1.535(18) . ? C17A C20A 1.526(18) . ? C18A H18C 0.9700 . ? C18A H18D 0.9700 . ? C18A C21A 1.565(19) . ? C19A H19C 0.9700 . ? C19A H19D 0.9700 . ? C19A C23A 1.549(18) . ? C20A H20C 0.9700 . ? C20A H20D 0.9700 . ? C20A C25A 1.561(18) . ? C21A H21A 0.9800 . ? C21A C22A 1.52(2) . ? C21A C26A 1.52(2) . ? C22A H22C 0.9700 . ? C22A H22D 0.9700 . ? C22A C23A 1.51(2) . ? C23A H23A 0.9800 . ? C23A C24A 1.51(2) . ? C24A H24C 0.9700 . ? C24A H24D 0.9700 . ? C24A C25A 1.507(19) . ? C25A H25A 0.9800 . ? C25A C26A 1.53(2) . ? C26A H26C 0.9700 . ? C26A H26D 0.9700 . ? C44A H44C 0.9700 . ? C44A H44D 0.9700 . ? C44A C47A 1.590(16) . ? C45A H45C 0.9700 . ? C45A H45D 0.9700 . ? C45A C49A 1.564(16) . ? C46A H46C 0.9700 . ? C46A H46D 0.9700 . ? C46A C51A 1.566(14) . ? C47A H47A 0.9800 . ? C47A C48A 1.53(2) . ? C47A C52A 1.509(19) . ? C48A H48C 0.9700 . ? C48A H48D 0.9700 . ? C48A C49A 1.49(2) . ? C49A H49A 0.9800 . ? C49A C50A 1.464(19) . ? C50A H50C 0.9700 . ? C50A H50D 0.9700 . ? C50A C51A 1.504(17) . ? C51A H51A 0.9800 . ? C51A C52A 1.502(17) . ? C52A H52C 0.9700 . ? C52A H52D 0.9700 . ? C53A H53C 0.9700 . ? C53A H53D 0.9700 . ? C53A C54A 1.454(15) . ? C54A H54C 0.9700 . ? C54A H54D 0.9700 . ? C54A C55A 1.402(16) . ? C55A H55C 0.9700 . ? C55A H55D 0.9700 . ? C55A C56A 1.446(15) . ? C56A H56C 0.9700 . ? C56A H56D 0.9700 . ? 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 Yb1 N3 85.9(2) . . ? O1 Yb1 N6 169.5(2) . . ? O1 Yb1 C1 84.8(3) . . ? O1 Yb1 C27 95.4(3) . . ? O1 Yb1 C57 92.8(3) . . ? N6 Yb1 N3 92.1(2) . . ? N6 Yb1 C1 104.3(3) . . ? C1 Yb1 N3 71.6(3) . . ? C27 Yb1 N3 96.5(3) . . ? C27 Yb1 N6 74.6(3) . . ? C27 Yb1 C1 168.0(3) . . ? C57 Yb1 N3 167.0(3) . . ? C57 Yb1 N6 91.5(3) . . ? C57 Yb1 C1 95.5(3) . . ? C57 Yb1 C27 96.5(3) . . ? C53 O1 Yb1 127.5(9) . . ? C53 O1 C56 101.7(12) . . ? C56 O1 Yb1 121.0(9) . . ? C53A O1 Yb1 134.3(9) . . ? C56A O1 Yb1 122.8(8) . . ? C56A O1 C53A 94.8(13) . . ? O1 C53 H53A 109.1 . . ? O1 C53 H53B 109.1 . . ? H53A C53 H53B 107.8 . . ? C54 C53 O1 112.5(15) . . ? C54 C53 H53A 109.1 . . ? C54 C53 H53B 109.1 . . ? C53 C54 H54A 110.5 . . ? C53 C54 H54B 110.5 . . ? C53 C54 C55 106.1(16) . . ? H54A C54 H54B 108.7 . . ? C55 C54 H54A 110.5 . . ? C55 C54 H54B 110.5 . . ? C54 C55 H55A 110.3 . . ? C54 C55 H55B 110.3 . . ? C54 C55 C56 107.1(16) . . ? H55A C55 H55B 108.6 . . ? C56 C55 H55A 110.3 . . ? C56 C55 H55B 110.3 . . ? O1 C56 H56A 109.8 . . ? O1 C56 H56B 109.8 . . ? C55 C56 O1 109.3(14) . . ? C55 C56 H56A 109.8 . . ? C55 C56 H56B 109.8 . . ? H56A C56 H56B 108.3 . . ? C1 N1 C9 123.7(8) . . ? C8 N1 C1 112.0(7) . . ? C8 N1 C9 124.3(8) . . ? C11 N2 C15 107.4(16) . . ? C10 N2 C11 108.3(11) . . ? C10 N2 C15 104.2(12) . . ? C10 N2 C15A 115.9(11) . . ? C11A N2 C10 114.5(10) . . ? C11A N2 C15A 109.0(13) . . ? N2 C11 H11A 109.7 . . ? N2 C11 H11B 109.7 . . ? N2 C11 C12 109.8(15) . . ? H11A C11 H11B 108.2 . . ? C12 C11 H11A 109.7 . . ? C12 C11 H11B 109.7 . . ? C11 C12 H12A 109.4 . . ? C11 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? C13 C12 C11 111.1(15) . . ? C13 C12 H12A 109.4 . . ? C13 C12 H12B 109.4 . . ? C12 C13 H13A 109.0 . . ? C12 C13 H13B 109.0 . . ? H13A C13 H13B 107.8 . . ? C14 C13 C12 113.0(15) . . ? C14 C13 H13A 109.0 . . ? C14 C13 H13B 109.0 . . ? C13 C14 H14A 109.3 . . ? C13 C14 H14B 109.3 . . ? C13 C14 C15 111.8(16) . . ? H14A C14 H14B 107.9 . . ? C15 C14 H14A 109.3 . . ? C15 C14 H14B 109.3 . . ? N2 C15 C14 111.4(16) . . ? N2 C15 H15A 109.4 . . ? N2 C15 H15B 109.4 . . ? C14 C15 H15A 109.4 . . ? C14 C15 H15B 109.4 . . ? H15A C15 H15B 108.0 . . ? C17 N3 Yb1 129.6(7) . . ? C16 N3 Yb1 111.4(5) . . ? C16 N3 C17 119.0(8) . . ? C16 N3 C17A 120.5(11) . . ? C17A N3 Yb1 128.1(11) . . ? N3 C17 C18 106.7(9) . . ? N3 C17 C19 107.0(9) . . ? N3 C17 C20 114.6(10) . . ? C18 C17 C19 110.2(11) . . ? C18 C17 C20 109.7(10) . . ? C20 C17 C19 108.6(10) . . ? C17 C18 H18A 109.7 . . ? C17 C18 H18B 109.7 . . ? C17 C18 C21 109.9(9) . . ? H18A C18 H18B 108.2 . . ? C21 C18 H18A 109.7 . . ? C21 C18 H18B 109.7 . . ? C17 C19 H19A 109.7 . . ? C17 C19 H19B 109.7 . . ? C17 C19 C23 109.7(10) . . ? H19A C19 H19B 108.2 . . ? C23 C19 H19A 109.7 . . ? C23 C19 H19B 109.7 . . ? C17 C20 H20A 109.7 . . ? C17 C20 H20B 109.7 . . ? C17 C20 C25 109.7(10) . . ? H20A C20 H20B 108.2 . . ? C25 C20 H20A 109.7 . . ? C25 C20 H20B 109.7 . . ? C18 C21 H21 110.5 . . ? C22 C21 C18 107.3(11) . . ? C22 C21 H21 110.5 . . ? C22 C21 C26 110.7(11) . . ? C26 C21 C18 107.1(11) . . ? C26 C21 H21 110.5 . . ? C21 C22 H22A 109.3 . . ? C21 C22 H22B 109.3 . . ? H22A C22 H22B 107.9 . . ? C23 C22 C21 111.7(11) . . ? C23 C22 H22A 109.3 . . ? C23 C22 H22B 109.3 . . ? C19 C23 H23 109.9 . . ? C22 C23 C19 108.1(11) . . ? C22 C23 H23 109.9 . . ? C22 C23 C24 111.4(12) . . ? C24 C23 C19 107.5(12) . . ? C24 C23 H23 109.9 . . ? C23 C24 H24A 109.4 . . ? C23 C24 H24B 109.4 . . ? C23 C24 C25 111.0(11) . . ? H24A C24 H24B 108.0 . . ? C25 C24 H24A 109.4 . . ? C25 C24 H24B 109.4 . . ? C20 C25 H25 110.2 . . ? C24 C25 C20 108.2(11) . . ? C24 C25 H25 110.2 . . ? C24 C25 C26 110.8(12) . . ? C26 C25 C20 107.3(10) . . ? C26 C25 H25 110.2 . . ? C21 C26 C25 111.0(10) . . ? C21 C26 H26A 109.4 . . ? C21 C26 H26B 109.4 . . ? C25 C26 H26A 109.4 . . ? C25 C26 H26B 109.4 . . ? H26A C26 H26B 108.0 . . ? C27 N4 C35 122.2(8) . . ? C34 N4 C27 114.4(8) . . ? C34 N4 C35 123.2(8) . . ? C43 N6 Yb1 130.1(5) . . ? C42 N6 Yb1 110.9(5) . . ? C42 N6 C43 118.9(6) . . ? N6 C43 C44 108.5(9) . . ? N6 C43 C45 106.9(9) . . ? N6 C43 C46 116.3(10) . . ? N6 C43 C44A 105.8(7) . . ? N6 C43 C45A 108.0(7) . . ? N6 C43 C46A 115.8(8) . . ? C44 C43 C46 107.7(14) . . ? C45 C43 C44 109.3(15) . . ? C45 C43 C46 107.9(14) . . ? C44A C43 C46A 107.8(9) . . ? C45A C43 C44A 110.4(10) . . ? C45A C43 C46A 108.9(10) . . ? C43 C44 H44A 109.1 . . ? C43 C44 H44B 109.1 . . ? C43 C44 C47 112.5(14) . . ? H44A C44 H44B 107.8 . . ? C47 C44 H44A 109.1 . . ? C47 C44 H44B 109.1 . . ? C43 C45 H45A 109.4 . . ? C43 C45 H45B 109.4 . . ? C43 C45 C49 111.2(14) . . ? H45A C45 H45B 108.0 . . ? C49 C45 H45A 109.4 . . ? C49 C45 H45B 109.4 . . ? C43 C46 H46A 109.6 . . ? C43 C46 H46B 109.6 . . ? C43 C46 C51 110.4(14) . . ? H46A C46 H46B 108.1 . . ? C51 C46 H46A 109.6 . . ? C51 C46 H46B 109.6 . . ? C44 C47 H47 112.4 . . ? C48 C47 C44 102.0(17) . . ? C48 C47 H47 112.4 . . ? C52 C47 C44 106.5(19) . . ? C52 C47 H47 112.4 . . ? C52 C47 C48 110.4(18) . . ? C47 C48 H48A 108.6 . . ? C47 C48 H48B 108.6 . . ? H48A C48 H48B 107.6 . . ? C49 C48 C47 114.7(17) . . ? C49 C48 H48A 108.6 . . ? C49 C48 H48B 108.6 . . ? C45 C49 H49 110.6 . . ? C48 C49 C45 107.7(19) . . ? C48 C49 H49 110.6 . . ? C50 C49 C45 106.6(19) . . ? C50 C49 C48 110.7(18) . . ? C50 C49 H49 110.6 . . ? C49 C50 H50A 109.2 . . ? C49 C50 H50B 109.2 . . ? C49 C50 C51 112.0(17) . . ? H50A C50 H50B 107.9 . . ? C51 C50 H50A 109.2 . . ? C51 C50 H50B 109.2 . . ? C46 C51 H51 110.1 . . ? C50 C51 C46 108.8(17) . . ? C50 C51 H51 110.1 . . ? C50 C51 C52 111.9(18) . . ? C52 C51 C46 105.6(17) . . ? C52 C51 H51 110.1 . . ? C47 C52 C51 113.1(16) . . ? C47 C52 H52A 109.0 . . ? C47 C52 H52B 109.0 . . ? C51 C52 H52A 109.0 . . ? C51 C52 H52B 109.0 . . ? H52A C52 H52B 107.8 . . ? N1 C1 Yb1 143.9(6) . . ? N1 C1 C2 104.6(8) . . ? C2 C1 Yb1 110.5(6) . . ? C1 C2 C3 110.0(7) . . ? C1 C2 C16 122.9(8) . . ? C3 C2 C16 127.0(8) . . ? C4 C3 C2 137.3(8) . . ? C4 C3 C8 117.4(9) . . ? C8 C3 C2 105.3(7) . . ? C3 C4 H4 120.0 . . ? C5 C4 C3 119.9(9) . . ? C5 C4 H4 120.0 . . ? C4 C5 H5 119.6 . . ? C4 C5 C6 120.9(9) . . ? C6 C5 H5 119.6 . . ? C5 C6 H6 119.0 . . ? C7 C6 C5 121.9(10) . . ? C7 C6 H6 119.0 . . ? C6 C7 H7 121.4 . . ? C6 C7 C8 117.2(9) . . ? C8 C7 H7 121.4 . . ? N1 C8 C3 108.0(8) . . ? N1 C8 C7 129.2(8) . . ? C7 C8 C3 122.7(9) . . ? N1 C9 H9A 109.4 . . ? N1 C9 H9B 109.4 . . ? N1 C9 C10 111.0(7) . . ? H9A C9 H9B 108.0 . . ? C10 C9 H9A 109.4 . . ? C10 C9 H9B 109.4 . . ? N2 C10 C9 113.8(7) . . ? N2 C10 H10A 108.8 . . ? N2 C10 H10B 108.8 . . ? C9 C10 H10A 108.8 . . ? C9 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? N3 C16 C2 123.3(8) . . ? N3 C16 H16 118.3 . . ? C2 C16 H16 118.3 . . ? N4 C27 Yb1 149.2(7) . . ? N4 C27 C28 102.3(8) . . ? C28 C27 Yb1 107.3(6) . . ? C27 C28 C29 111.2(8) . . ? C27 C28 C42 122.8(8) . . ? C29 C28 C42 125.9(8) . . ? C30 C29 C28 136.3(9) . . ? C30 C29 C34 118.3(9) . . ? C34 C29 C28 105.4(8) . . ? C29 C30 H30 120.1 . . ? C31 C30 C29 119.8(11) . . ? C31 C30 H30 120.1 . . ? C30 C31 H31 119.9 . . ? C30 C31 C32 120.2(11) . . ? C32 C31 H31 119.9 . . ? C31 C32 H32 119.7 . . ? C33 C32 C31 120.7(11) . . ? C33 C32 H32 119.7 . . ? C32 C33 H33 119.9 . . ? C32 C33 C34 120.2(11) . . ? C34 C33 H33 119.9 . . ? N4 C34 C29 106.6(8) . . ? N4 C34 C33 132.6(9) . . ? C33 C34 C29 120.8(10) . . ? N4 C35 H35A 109.2 . . ? N4 C35 H35B 109.2 . . ? N4 C35 H35C 109.1 . . ? N4 C35 H35D 109.1 . . ? N4 C35 C36 111.9(9) . . ? N4 C35 C36A 112.5(12) . . ? H35A C35 H35B 107.9 . . ? H35C C35 H35D 107.8 . . ? C36 C35 H35A 109.2 . . ? C36 C35 H35B 109.2 . . ? C36A C35 H35C 109.1 . . ? C36A C35 H35D 109.1 . . ? C37 N5 C36 112.0(14) . . ? C41 N5 C36 111.9(17) . . ? C41 N5 C37 100.2(16) . . ? C35 C36 H36A 109.0 . . ? C35 C36 H36B 109.0 . . ? N5 C36 C35 113.0(13) . . ? N5 C36 H36A 109.0 . . ? N5 C36 H36B 109.0 . . ? H36A C36 H36B 107.8 . . ? N5 C37 H37A 109.3 . . ? N5 C37 H37B 109.3 . . ? N5 C37 C38 111.6(16) . . ? H37A C37 H37B 108.0 . . ? C38 C37 H37A 109.3 . . ? C38 C37 H37B 109.3 . . ? C37 C38 H38A 110.8 . . ? C37 C38 H38B 110.8 . . ? H38A C38 H38B 108.9 . . ? C39 C38 C37 104.8(18) . . ? C39 C38 H38A 110.8 . . ? C39 C38 H38B 110.8 . . ? C38 C39 H39A 110.6 . . ? C38 C39 H39B 110.6 . . ? H39A C39 H39B 108.7 . . ? C40 C39 C38 105.8(18) . . ? C40 C39 H39A 110.6 . . ? C40 C39 H39B 110.6 . . ? C39 C40 H40A 109.7 . . ? C39 C40 H40B 109.7 . . ? C39 C40 C41 109.7(17) . . ? H40A C40 H40B 108.2 . . ? C41 C40 H40A 109.7 . . ? C41 C40 H40B 109.7 . . ? N5 C41 C40 111.3(17) . . ? N5 C41 H41A 109.4 . . ? N5 C41 H41B 109.4 . . ? C40 C41 H41A 109.4 . . ? C40 C41 H41B 109.4 . . ? H41A C41 H41B 108.0 . . ? N6 C42 C28 123.0(8) . . ? N6 C42 H42 118.5 . . ? C28 C42 H42 118.5 . . ? Yb1 C57 H57A 101.7 . . ? Yb1 C57 H57B 101.7 . . ? Yb1 C57 H57C 103.7 . . ? Yb1 C57 H57D 103.7 . . ? H57A C57 H57B 104.7 . . ? H57C C57 H57D 105.3 . . ? Si1 C57 Yb1 141.4(7) . . ? Si1 C57 H57A 101.7 . . ? Si1 C57 H57B 101.7 . . ? Si1A C57 Yb1 134.0(8) . . ? Si1A C57 H57C 103.7 . . ? Si1A C57 H57D 103.7 . . ? C57 Si1 C58 109.4(8) . . ? C57 Si1 C59 110.7(9) . . ? C57 Si1 C60 115.7(9) . . ? C58 Si1 C59 109.3(11) . . ? C58 Si1 C60 106.9(10) . . ? C59 Si1 C60 104.6(12) . . ? Si1 C58 H58A 109.5 . . ? Si1 C58 H58B 109.5 . . ? Si1 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? Si1 C59 H59A 109.5 . . ? Si1 C59 H59B 109.5 . . ? Si1 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si1 C60 H60A 109.5 . . ? Si1 C60 H60B 109.5 . . ? Si1 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? H66A C66 H66B 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? C66 C65 H65A 109.4 . . ? C66 C65 H65B 109.4 . . ? H65A C65 H65B 108.0 . . ? C64 C65 C66 111.1(19) . . ? C64 C65 H65A 109.4 . . ? C64 C65 H65B 109.4 . . ? C65 C64 H64A 109.3 . . ? C65 C64 H64B 109.3 . . ? H64A C64 H64B 107.9 . . ? C63 C64 C65 111.7(19) . . ? C63 C64 H64A 109.3 . . ? C63 C64 H64B 109.3 . . ? C64 C63 H63A 109.6 . . ? C64 C63 H63B 109.6 . . ? C64 C63 C62 110.3(19) . . ? H63A C63 H63B 108.1 . . ? C62 C63 H63A 109.6 . . ? C62 C63 H63B 109.6 . . ? C63 C62 H62A 109.6 . . ? C63 C62 H62B 109.6 . . ? C63 C62 C61 110.1(19) . . ? H62A C62 H62B 108.2 . . ? C61 C62 H62A 109.6 . . ? C61 C62 H62B 109.6 . . ? C62 C61 H61A 109.8 . . ? C62 C61 H61B 109.3 . . ? C62 C61 H61C 109.3 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C57 Si1A C58A 111.7(10) . . ? C57 Si1A C59A 111.7(10) . . ? C57 Si1A C60A 112.9(10) . . ? C58A Si1A C59A 108.7(19) . . ? C60A Si1A C58A 106.7(15) . . ? C60A Si1A C59A 104.7(16) . . ? Si1A C58A H58D 109.5 . . ? Si1A C58A H58E 109.5 . . ? Si1A C58A H58F 109.5 . . ? H58D C58A H58E 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? Si1A C59A H59D 109.5 . . ? Si1A C59A H59E 109.5 . . ? Si1A C59A H59F 109.5 . . ? H59D C59A H59E 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? Si1A C60A H60D 109.5 . . ? Si1A C60A H60E 109.5 . . ? Si1A C60A H60F 109.5 . . ? H60D C60A H60E 109.5 . . ? H60D C60A H60F 109.5 . . ? H60E C60A H60F 109.5 . . ? C37A N5A C36A 117(2) . . ? C41A N5A C36A 119(2) . . ? C41A N5A C37A 112.7(19) . . ? C35 C36A H36C 109.4 . . ? C35 C36A H36D 109.4 . . ? N5A C36A C35 111(2) . . ? N5A C36A H36C 109.4 . . ? N5A C36A H36D 109.4 . . ? H36C C36A H36D 108.0 . . ? N5A C37A H37C 106.4 . . ? N5A C37A H37D 106.4 . . ? N5A C37A C38A 124(2) . . ? H37C C37A H37D 106.5 . . ? C38A C37A H37C 106.4 . . ? C38A C37A H37D 106.4 . . ? C37A C38A H38C 109.5 . . ? C37A C38A H38D 109.5 . . ? C37A C38A C39A 111(2) . . ? H38C C38A H38D 108.1 . . ? C39A C38A H38C 109.5 . . ? C39A C38A H38D 109.5 . . ? C38A C39A H39C 112.0 . . ? C38A C39A H39D 112.0 . . ? H39C C39A H39D 109.7 . . ? C40A C39A C38A 99(2) . . ? C40A C39A H39C 112.0 . . ? C40A C39A H39D 112.0 . . ? C39A C40A H40C 110.1 . . ? C39A C40A H40D 110.1 . . ? C39A C40A C41A 108(2) . . ? H40C C40A H40D 108.4 . . ? C41A C40A H40C 110.1 . . ? C41A C40A H40D 110.1 . . ? N5A C41A C40A 114(2) . . ? N5A C41A H41C 108.7 . . ? N5A C41A H41D 108.7 . . ? C40A C41A H41C 108.7 . . ? C40A C41A H41D 108.7 . . ? H41C C41A H41D 107.6 . . ? N2 C11A H11C 108.7 . . ? N2 C11A H11D 108.7 . . ? N2 C11A C12A 114.0(14) . . ? H11C C11A H11D 107.6 . . ? C12A C11A H11C 108.7 . . ? C12A C11A H11D 108.7 . . ? C11A C12A H12C 109.5 . . ? C11A C12A H12D 109.5 . . ? H12C C12A H12D 108.1 . . ? C13A C12A C11A 110.8(14) . . ? C13A C12A H12C 109.5 . . ? C13A C12A H12D 109.5 . . ? C12A C13A H13C 110.3 . . ? C12A C13A H13D 110.3 . . ? H13C C13A H13D 108.5 . . ? C14A C13A C12A 107.2(14) . . ? C14A C13A H13C 110.3 . . ? C14A C13A H13D 110.3 . . ? C13A C14A H14C 109.4 . . ? C13A C14A H14D 109.4 . . ? C13A C14A C15A 111.3(15) . . ? H14C C14A H14D 108.0 . . ? C15A C14A H14C 109.4 . . ? C15A C14A H14D 109.4 . . ? N2 C15A C14A 111.9(15) . . ? N2 C15A H15C 109.2 . . ? N2 C15A H15D 109.2 . . ? C14A C15A H15C 109.2 . . ? C14A C15A H15D 109.2 . . ? H15C C15A H15D 107.9 . . ? N3 C17A C18A 106.9(15) . . ? N3 C17A C19A 106.8(16) . . ? N3 C17A C20A 115.5(17) . . ? C18A C17A C19A 110.7(17) . . ? C18A C17A C20A 109.4(17) . . ? C20A C17A C19A 107.4(17) . . ? C17A C18A H18C 109.7 . . ? C17A C18A H18D 109.7 . . ? C17A C18A C21A 110.0(15) . . ? H18C C18A H18D 108.2 . . ? C21A C18A H18C 109.7 . . ? C21A C18A H18D 109.7 . . ? C17A C19A H19C 109.8 . . ? C17A C19A H19D 109.8 . . ? C17A C19A C23A 109.4(15) . . ? H19C C19A H19D 108.2 . . ? C23A C19A H19C 109.8 . . ? C23A C19A H19D 109.8 . . ? C17A C20A H20C 109.5 . . ? C17A C20A H20D 109.5 . . ? C17A C20A C25A 110.6(15) . . ? H20C C20A H20D 108.1 . . ? C25A C20A H20C 109.5 . . ? C25A C20A H20D 109.5 . . ? C18A C21A H21A 110.6 . . ? C22A C21A C18A 108.3(18) . . ? C22A C21A H21A 110.6 . . ? C26A C21A C18A 105.8(18) . . ? C26A C21A H21A 110.6 . . ? C26A C21A C22A 110.8(18) . . ? C21A C22A H22C 109.5 . . ? C21A C22A H22D 109.5 . . ? H22C C22A H22D 108.0 . . ? C23A C22A C21A 110.9(17) . . ? C23A C22A H22C 109.5 . . ? C23A C22A H22D 109.5 . . ? C19A C23A H23A 109.4 . . ? C22A C23A C19A 106.2(18) . . ? C22A C23A H23A 109.4 . . ? C22A C23A C24A 112.5(19) . . ? C24A C23A C19A 109.9(18) . . ? C24A C23A H23A 109.4 . . ? C23A C24A H24C 109.6 . . ? C23A C24A H24D 109.6 . . ? H24C C24A H24D 108.1 . . ? C25A C24A C23A 110.5(16) . . ? C25A C24A H24C 109.6 . . ? C25A C24A H24D 109.6 . . ? C20A C25A H25A 110.4 . . ? C24A C25A C20A 106.9(18) . . ? C24A C25A H25A 110.4 . . ? C24A C25A C26A 110.0(18) . . ? C26A C25A C20A 108.5(17) . . ? C26A C25A H25A 110.4 . . ? C21A C26A C25A 112.1(16) . . ? C21A C26A H26C 109.2 . . ? C21A C26A H26D 109.2 . . ? C25A C26A H26C 109.2 . . ? C25A C26A H26D 109.2 . . ? H26C C26A H26D 107.9 . . ? C43 C44A H44C 109.7 . . ? C43 C44A H44D 109.7 . . ? C43 C44A C47A 110.0(10) . . ? H44C C44A H44D 108.2 . . ? C47A C44A H44C 109.7 . . ? C47A C44A H44D 109.7 . . ? C43 C45A H45C 109.2 . . ? C43 C45A H45D 109.2 . . ? C43 C45A C49A 111.9(10) . . ? H45C C45A H45D 107.9 . . ? C49A C45A H45C 109.2 . . ? C49A C45A H45D 109.2 . . ? C43 C46A H46C 109.8 . . ? C43 C46A H46D 109.8 . . ? C43 C46A C51A 109.4(10) . . ? H46C C46A H46D 108.2 . . ? C51A C46A H46C 109.8 . . ? C51A C46A H46D 109.8 . . ? C44A C47A H47A 111.5 . . ? C48A C47A C44A 105.6(12) . . ? C48A C47A H47A 111.5 . . ? C52A C47A C44A 104.2(12) . . ? C52A C47A H47A 111.5 . . ? C52A C47A C48A 112.1(13) . . ? C47A C48A H48C 108.8 . . ? C47A C48A H48D 108.8 . . ? H48C C48A H48D 107.7 . . ? C49A C48A C47A 113.8(13) . . ? C49A C48A H48C 108.8 . . ? C49A C48A H48D 108.8 . . ? C45A C49A H49A 111.0 . . ? C48A C49A C45A 104.2(13) . . ? C48A C49A H49A 111.0 . . ? C50A C49A C45A 108.3(14) . . ? C50A C49A C48A 110.9(13) . . ? C50A C49A H49A 111.0 . . ? C49A C50A H50C 108.9 . . ? C49A C50A H50D 108.9 . . ? C49A C50A C51A 113.5(12) . . ? H50C C50A H50D 107.7 . . ? C51A C50A H50C 108.9 . . ? C51A C50A H50D 108.9 . . ? C46A C51A H51A 110.5 . . ? C50A C51A C46A 108.5(11) . . ? C50A C51A H51A 110.5 . . ? C52A C51A C46A 105.4(12) . . ? C52A C51A C50A 111.4(13) . . ? C52A C51A H51A 110.5 . . ? C47A C52A H52C 109.1 . . ? C47A C52A H52D 109.1 . . ? C51A C52A C47A 112.6(12) . . ? C51A C52A H52C 109.1 . . ? C51A C52A H52D 109.1 . . ? H52C C52A H52D 107.8 . . ? O1 C53A H53C 111.2 . . ? O1 C53A H53D 111.2 . . ? H53C C53A H53D 109.1 . . ? C54A C53A O1 103.0(14) . . ? C54A C53A H53C 111.2 . . ? C54A C53A H53D 111.2 . . ? C53A C54A H54C 112.0 . . ? C53A C54A H54D 112.0 . . ? H54C C54A H54D 109.6 . . ? C55A C54A C53A 99.1(16) . . ? C55A C54A H54C 112.0 . . ? C55A C54A H54D 112.0 . . ? C54A C55A H55C 110.5 . . ? C54A C55A H55D 110.5 . . ? C54A C55A C56A 106.3(15) . . ? H55C C55A H55D 108.7 . . ? C56A C55A H55C 110.5 . . ? C56A C55A H55D 110.5 . . ? O1 C56A C55A 108.7(13) . . ? O1 C56A H56C 110.0 . . ? O1 C56A H56D 110.0 . . ? C55A C56A H56C 110.0 . . ? C55A C56A H56D 110.0 . . ? H56C C56A H56D 108.3 . . ? 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 Yb1 O1 C53 C54 -155.4(19) . . . . ? Yb1 O1 C56 C55 165.5(17) . . . . ? Yb1 O1 C53A C54A 162.8(12) . . . . ? Yb1 O1 C56A C55A -176.2(15) . . . . ? Yb1 N3 C17 C18 -66.7(13) . . . . ? Yb1 N3 C17 C19 51.3(14) . . . . ? Yb1 N3 C17 C20 171.7(9) . . . . ? Yb1 N3 C16 C2 0.1(10) . . . . ? Yb1 N3 C17A C18A -51(2) . . . . ? Yb1 N3 C17A C19A 67(2) . . . . ? Yb1 N3 C17A C20A -173.4(17) . . . . ? Yb1 N6 C43 C44 -48.5(15) . . . . ? Yb1 N6 C43 C45 69.3(15) . . . . ? Yb1 N6 C43 C46 -170.0(14) . . . . ? Yb1 N6 C43 C44A -75.8(10) . . . . ? Yb1 N6 C43 C45A 42.4(12) . . . . ? Yb1 N6 C43 C46A 164.9(9) . . . . ? Yb1 N6 C42 C28 8.3(10) . . . . ? Yb1 C1 C2 C3 173.5(6) . . . . ? Yb1 C1 C2 C16 -5.6(10) . . . . ? Yb1 C27 C28 C29 169.4(6) . . . . ? Yb1 C27 C28 C42 -9.2(10) . . . . ? Yb1 C57 Si1 C58 -78.8(14) . . . . ? Yb1 C57 Si1 C59 41.7(16) . . . . ? Yb1 C57 Si1 C60 160.5(11) . . . . ? Yb1 C57 Si1A C58A 58(2) . . . . ? Yb1 C57 Si1A C59A -179.7(15) . . . . ? Yb1 C57 Si1A C60A -62(2) . . . . ? O1 C53 C54 C55 -1(4) . . . . ? O1 C53A C54A C55A 51(2) . . . . ? C53 O1 C56 C55 17(3) . . . . ? C53 C54 C55 C56 12(4) . . . . ? C54 C55 C56 O1 -19(3) . . . . ? C56 O1 C53 C54 -10(3) . . . . ? N1 C1 C2 C3 2.2(10) . . . . ? N1 C1 C2 C16 -176.9(8) . . . . ? N1 C9 C10 N2 173.1(8) . . . . ? N2 C11 C12 C13 -59(3) . . . . ? N2 C11A C12A C13A -57(2) . . . . ? C11 N2 C15 C14 -64(3) . . . . ? C11 N2 C10 C9 76.4(17) . . . . ? C11 C12 C13 C14 47(3) . . . . ? C12 C13 C14 C15 -45(3) . . . . ? C13 C14 C15 N2 53(3) . . . . ? C15 N2 C11 C12 66(2) . . . . ? C15 N2 C10 C9 -169.5(17) . . . . ? N3 C17 C18 C21 174.9(11) . . . . ? N3 C17 C19 C23 -174.7(11) . . . . ? N3 C17 C20 C25 -179.5(10) . . . . ? N3 C17A C18A C21A 172.3(18) . . . . ? N3 C17A C19A C23A -176.1(19) . . . . ? N3 C17A C20A C25A 178.8(18) . . . . ? C17 N3 C16 C2 179.3(9) . . . . ? C17 C18 C21 C22 -58.9(15) . . . . ? C17 C18 C21 C26 60.0(13) . . . . ? C17 C19 C23 C22 59.1(15) . . . . ? C17 C19 C23 C24 -61.3(14) . . . . ? C17 C20 C25 C24 59.5(14) . . . . ? C17 C20 C25 C26 -60.1(13) . . . . ? C18 C17 C19 C23 -59.1(14) . . . . ? C18 C17 C20 C25 60.6(12) . . . . ? C18 C21 C22 C23 61.4(15) . . . . ? C18 C21 C26 C25 -61.8(13) . . . . ? C19 C17 C18 C21 59.1(13) . . . . ? C19 C17 C20 C25 -59.9(13) . . . . ? C19 C23 C24 C25 61.9(15) . . . . ? C20 C17 C18 C21 -60.4(13) . . . . ? C20 C17 C19 C23 61.1(14) . . . . ? C20 C25 C26 C21 62.2(14) . . . . ? C21 C22 C23 C19 -61.9(15) . . . . ? C21 C22 C23 C24 56.0(15) . . . . ? C22 C21 C26 C25 54.9(15) . . . . ? C22 C23 C24 C25 -56.4(16) . . . . ? C23 C24 C25 C20 -61.2(15) . . . . ? C23 C24 C25 C26 56.2(15) . . . . ? C24 C25 C26 C21 -55.8(14) . . . . ? C26 C21 C22 C23 -55.2(15) . . . . ? N4 C27 C28 C29 -2.1(10) . . . . ? N4 C27 C28 C42 179.3(8) . . . . ? N4 C35 C36 N5 -178.4(16) . . . . ? N4 C35 C36A N5A 159(2) . . . . ? N6 C43 C44 C47 176.6(16) . . . . ? N6 C43 C45 C49 -173.7(16) . . . . ? N6 C43 C46 C51 -177.4(14) . . . . ? N6 C43 C44A C47A 173.8(10) . . . . ? N6 C43 C45A C49A -175.1(11) . . . . ? N6 C43 C46A C51A 179.7(9) . . . . ? C43 N6 C42 C28 -176.6(7) . . . . ? C43 C44 C47 C48 -60(2) . . . . ? C43 C44 C47 C52 56(2) . . . . ? C43 C45 C49 C48 57(2) . . . . ? C43 C45 C49 C50 -62(2) . . . . ? C43 C46 C51 C50 57(2) . . . . ? C43 C46 C51 C52 -63(2) . . . . ? C43 C44A C47A C48A -56.6(16) . . . . ? C43 C44A C47A C52A 61.6(15) . . . . ? C43 C45A C49A C48A 60.4(17) . . . . ? C43 C45A C49A C50A -57.7(18) . . . . ? C43 C46A C51A C50A 57.9(15) . . . . ? C43 C46A C51A C52A -61.6(14) . . . . ? C44 C43 C45 C49 -56(2) . . . . ? C44 C43 C46 C51 61(2) . . . . ? C44 C47 C48 C49 63(2) . . . . ? C44 C47 C52 C51 -61(2) . . . . ? C45 C43 C44 C47 60(2) . . . . ? C45 C43 C46 C51 -57(2) . . . . ? C45 C49 C50 C51 62(2) . . . . ? C46 C43 C44 C47 -57(2) . . . . ? C46 C43 C45 C49 60(2) . . . . ? C46 C51 C52 C47 65(2) . . . . ? C47 C48 C49 C45 -63(2) . . . . ? C47 C48 C49 C50 53(2) . . . . ? C48 C47 C52 C51 49(3) . . . . ? C48 C49 C50 C51 -55(2) . . . . ? C49 C50 C51 C46 -61(2) . . . . ? C49 C50 C51 C52 56(2) . . . . ? C50 C51 C52 C47 -53(2) . . . . ? C52 C47 C48 C49 -50(2) . . . . ? C1 N1 C8 C3 2.8(10) . . . . ? C1 N1 C8 C7 179.5(9) . . . . ? C1 N1 C9 C10 100.3(10) . . . . ? C1 C2 C3 C4 -179.6(10) . . . . ? C1 C2 C3 C8 -0.6(10) . . . . ? C1 C2 C16 N3 4.0(13) . . . . ? C2 C3 C4 C5 179.2(10) . . . . ? C2 C3 C8 N1 -1.2(9) . . . . ? C2 C3 C8 C7 -178.2(8) . . . . ? C3 C2 C16 N3 -174.9(8) . . . . ? C3 C4 C5 C6 -0.6(15) . . . . ? C4 C3 C8 N1 178.0(8) . . . . ? C4 C3 C8 C7 1.0(13) . . . . ? C4 C5 C6 C7 -0.5(16) . . . . ? C5 C6 C7 C8 1.7(15) . . . . ? C6 C7 C8 N1 -178.3(9) . . . . ? C6 C7 C8 C3 -2.1(14) . . . . ? C8 N1 C1 Yb1 -169.1(8) . . . . ? C8 N1 C1 C2 -3.0(10) . . . . ? C8 N1 C9 C10 -76.9(11) . . . . ? C8 C3 C4 C5 0.3(13) . . . . ? C9 N1 C1 Yb1 13.4(15) . . . . ? C9 N1 C1 C2 179.5(8) . . . . ? C9 N1 C8 C3 -179.8(8) . . . . ? C9 N1 C8 C7 -3.1(14) . . . . ? C10 N2 C11 C12 178.2(15) . . . . ? C10 N2 C15 C14 -179(2) . . . . ? C10 N2 C11A C12A -172.6(14) . . . . ? C10 N2 C15A C14A 172.6(16) . . . . ? C16 N3 C17 C18 114.3(12) . . . . ? C16 N3 C17 C19 -127.8(11) . . . . ? C16 N3 C17 C20 -7.3(15) . . . . ? C16 N3 C17A C18A 129.1(18) . . . . ? C16 N3 C17A C19A -112(2) . . . . ? C16 N3 C17A C20A 7(2) . . . . ? C16 C2 C3 C4 -0.6(17) . . . . ? C16 C2 C3 C8 178.4(8) . . . . ? C27 N4 C34 C29 -2.3(11) . . . . ? C27 N4 C34 C33 179.7(10) . . . . ? C27 N4 C35 C36 -93.6(17) . . . . ? C27 N4 C35 C36A -101(2) . . . . ? C27 C28 C29 C30 -177.4(11) . . . . ? C27 C28 C29 C34 0.9(10) . . . . ? C27 C28 C42 N6 0.8(14) . . . . ? C28 C29 C30 C31 178.9(11) . . . . ? C28 C29 C34 N4 0.8(10) . . . . ? C28 C29 C34 C33 179.0(9) . . . . ? C29 C28 C42 N6 -177.6(8) . . . . ? C29 C30 C31 C32 0.5(17) . . . . ? C30 C29 C34 N4 179.5(8) . . . . ? C30 C29 C34 C33 -2.3(14) . . . . ? C30 C31 C32 C33 -0.3(18) . . . . ? C31 C32 C33 C34 -1.3(17) . . . . ? C32 C33 C34 N4 -179.7(10) . . . . ? C32 C33 C34 C29 2.6(15) . . . . ? C34 N4 C27 Yb1 -161.3(10) . . . . ? C34 N4 C27 C28 2.7(10) . . . . ? C34 N4 C35 C36 80.6(17) . . . . ? C34 N4 C35 C36A 73(2) . . . . ? C34 C29 C30 C31 0.8(15) . . . . ? C35 N4 C27 Yb1 13.3(18) . . . . ? C35 N4 C27 C28 177.3(8) . . . . ? C35 N4 C34 C29 -176.9(8) . . . . ? C35 N4 C34 C33 5.2(16) . . . . ? N5 C37 C38 C39 70(2) . . . . ? C36 N5 C37 C38 171(2) . . . . ? C36 N5 C41 C40 -175.6(17) . . . . ? C37 N5 C36 C35 -172(2) . . . . ? C37 N5 C41 C40 66(2) . . . . ? C37 C38 C39 C40 -60(3) . . . . ? C38 C39 C40 C41 59(3) . . . . ? C39 C40 C41 N5 -66(3) . . . . ? C41 N5 C36 C35 76(3) . . . . ? C41 N5 C37 C38 -70(2) . . . . ? C42 N6 C43 C44 137.5(15) . . . . ? C42 N6 C43 C45 -104.7(15) . . . . ? C42 N6 C43 C46 16.0(17) . . . . ? C42 N6 C43 C44A 110.2(11) . . . . ? C42 N6 C43 C45A -131.6(11) . . . . ? C42 N6 C43 C46A -9.2(13) . . . . ? C42 C28 C29 C30 1.1(18) . . . . ? C42 C28 C29 C34 179.4(8) . . . . ? C66 C65 C64 C63 180(5) . . . . ? C65 C64 C63 C62 95(5) . . . . ? C64 C63 C62 C61 163(4) . . . . ? N5A C37A C38A C39A 38(5) . . . . ? C36A N5A C37A C38A -166(4) . . . . ? C36A N5A C41A C40A 177(3) . . . . ? C37A N5A C36A C35 -144(3) . . . . ? C37A N5A C41A C40A 36(4) . . . . ? C37A C38A C39A C40A -58(4) . . . . ? C38A C39A C40A C41A 73(3) . . . . ? C39A C40A C41A N5A -66(4) . . . . ? C41A N5A C36A C35 76(4) . . . . ? C41A N5A C37A C38A -24(6) . . . . ? C11A N2 C10 C9 61.5(17) . . . . ? C11A N2 C15A C14A -56(3) . . . . ? C11A C12A C13A C14A 55(2) . . . . ? C12A C13A C14A C15A -57(2) . . . . ? C13A C14A C15A N2 60(3) . . . . ? C15A N2 C10 C9 -170.3(17) . . . . ? C15A N2 C11A C12A 56(2) . . . . ? C17A N3 C16 C2 179.7(13) . . . . ? C17A C18A C21A C22A -56(2) . . . . ? C17A C18A C21A C26A 63(2) . . . . ? C17A C19A C23A C22A 63(2) . . . . ? C17A C19A C23A C24A -59(2) . . . . ? C17A C20A C25A C24A 63(2) . . . . ? C17A C20A C25A C26A -56(2) . . . . ? C18A C17A C19A C23A -60(2) . . . . ? C18A C17A C20A C25A 58(2) . . . . ? C18A C21A C22A C23A 62(2) . . . . ? C18A C21A C26A C25A -62(2) . . . . ? C19A C17A C18A C21A 56(2) . . . . ? C19A C17A C20A C25A -62(2) . . . . ? C19A C23A C24A C25A 61(2) . . . . ? C20A C17A C18A C21A -62(2) . . . . ? C20A C17A C19A C23A 59(2) . . . . ? C20A C25A C26A C21A 60(2) . . . . ? C21A C22A C23A C19A -65(2) . . . . ? C21A C22A C23A C24A 55(2) . . . . ? C22A C21A C26A C25A 55(2) . . . . ? C22A C23A C24A C25A -57(3) . . . . ? C23A C24A C25A C20A -61(2) . . . . ? C23A C24A C25A C26A 57(2) . . . . ? C24A C25A C26A C21A -57(2) . . . . ? C26A C21A C22A C23A -53(2) . . . . ? C44A C43 C45A C49A -59.8(15) . . . . ? C44A C43 C46A C51A 61.5(13) . . . . ? C44A C47A C48A C49A 63.7(16) . . . . ? C44A C47A C52A C51A -65.2(16) . . . . ? C45A C43 C44A C47A 57.2(14) . . . . ? C45A C43 C46A C51A -58.3(14) . . . . ? C45A C49A C50A C51A 58.5(18) . . . . ? C46A C43 C44A C47A -61.7(14) . . . . ? C46A C43 C45A C49A 58.4(15) . . . . ? C46A C51A C52A C47A 66.1(15) . . . . ? C47A C48A C49A C45A -64.4(15) . . . . ? C47A C48A C49A C50A 52.0(17) . . . . ? C48A C47A C52A C51A 48.5(17) . . . . ? C48A C49A C50A C51A -55.3(19) . . . . ? C49A C50A C51A C46A -60.1(17) . . . . ? C49A C50A C51A C52A 55.6(17) . . . . ? C50A C51A C52A C47A -51.4(16) . . . . ? C52A C47A C48A C49A -49.1(17) . . . . ? C53A O1 C56A C55A 31(2) . . . . ? C53A C54A C55A C56A -29(3) . . . . ? C54A C55A C56A O1 -2(3) . . . . ? C56A O1 C53A C54A -50(2) . . . . ? _shelx_res_file ; TITL mo_20190107b_0m_a.res in P-1 3a.res created by SHELXL-2018/3 at 20:11:42 on 16-Apr-2024 CELL 0.71073 10.5491 12.7578 23.367 103.217 95.149 94.504 ZERR 2 0.0009 0.0012 0.0022 0.004 0.004 0.004 LATT 1 SFAC C H N O Si Yb UNIT 126 188 12 2 2 2 DFIX 1.52 C66 C65 C65 C64 C64 C63 C63 C62 C62 C61 SADI O1 C56A O1 C56 O1 C53A O1 C53 SADI C56A C55A C56 C55 C55A C54A C54A C53A C54 C53 C55 C54 DANG 2.53 C66 C64 C63 C61 SIMU 0.01 0.02 2 O1 > C56 C53A > C56A SADI C66 C65 C65 C64 C64 C63 C63 C62 C62 C61 SADI N2 C15 N2 C15A N2 C11A N2 C11 N2 C10 SADI 0.04 C66 C64 C64 C62 C65 C63 C63 C61 SADI C15 C14 C15A C14A C14A C13A C14 C13 C13A C12A C13 C12 C12A C11A C12 C11 SIMU C66 > C61 RIGU C66 > C61 SIMU 0.01 0.02 2 N2 > C15 C11A > C15A DFIX 1.54 0.01 C62 C61 C63 C62 C64 C63 C65 C64 C66 C65 SADI Si1 C57 Si1A C57 Si1A C58A Si1 C60 Si1A C59A Si1 C58 Si1A C60A Si1 C59 SIMU 0.01 0.02 2 C66 C65 C64 C63 C62 C61 SADI C57 C58A C57 C59A C57 C60A SIMU 0.01 0.02 2 C57 > C60 Si1A C58A > C60A SADI C36 C35 C36A C35 SADI N5A C36A N5 C36 N5A C37A N5 C37 N5A C41A N5 C41 SADI C38A C37A C38 C37 C39 C38 C39A C38A C40A C39A C40 C39 C41A C40A C41 C40 SIMU 0.01 0.02 2 C35 > C41 N5A C36A > C41A SIMU 0.01 0.02 2 N6 > C52 C44A > C52A SADI N3 C17 N3 C17A SIMU 0.01 0.02 2 N3 > C26 C17A > C26A DANG 2.54 C65 C63 C64 C62 L.S. 10 PLAN 2 SIZE 0.2 0.21 0.22 TEMP 26.85 CONF FREE C53 C55 FREE Yb1 C28 FREE Yb1 C42 FREE Yb1 C56A FREE Yb1 H57b FREE Yb1 H57a BOND $H MORE -1 fmap 2 acta OMIT -3 50 OMIT 11 6 6 REM REM REM WGHT 0.018900 21.302601 FVAR 0.08721 0.47475 0.62088 0.63130 0.47007 0.36491 0.67446 YB1 6 0.766449 0.281284 0.250493 11.00000 0.05131 0.04249 = 0.04425 0.00906 0.00847 0.00849 SAME 0.02 0.04 O1 C53A > C56A O1 4 0.878650 0.126140 0.243438 11.00000 0.08750 0.06293 = 0.08759 0.03063 0.02733 0.03612 PART 1 C53 1 0.904751 0.068521 0.288247 21.00000 0.09934 0.07767 = 0.10618 0.03241 0.02299 0.03908 AFIX 23 H53A 2 0.918036 0.119387 0.326592 21.00000 -1.20000 H53B 2 0.831052 0.017940 0.288132 21.00000 -1.20000 AFIX 0 C54 1 1.014060 0.010922 0.279959 21.00000 0.11060 0.08838 = 0.11640 0.02659 0.01182 0.03008 AFIX 23 H54A 2 0.991199 -0.065888 0.275492 21.00000 -1.20000 H54B 2 1.078855 0.036560 0.313531 21.00000 -1.20000 AFIX 0 C55 1 1.060110 0.030614 0.227660 21.00000 0.10862 0.08860 = 0.11331 0.02574 0.01550 0.03002 AFIX 23 H55A 2 1.043252 -0.034069 0.195728 21.00000 -1.20000 H55B 2 1.151647 0.051386 0.234388 21.00000 -1.20000 AFIX 0 C56 1 0.994666 0.115935 0.212931 21.00000 0.10593 0.08083 = 0.10826 0.02526 0.02057 0.03078 AFIX 23 H56A 2 0.971655 0.100577 0.170499 21.00000 -1.20000 H56B 2 1.050030 0.183360 0.224814 21.00000 -1.20000 AFIX 0 PART 0 N1 3 1.077469 0.423628 0.319143 11.00000 0.05287 0.05718 = 0.04630 0.01208 0.01559 -0.00866 SAME 0.02 0.04 N2 C11A > C15A N2 3 1.190436 0.606792 0.225252 11.00000 0.06589 0.07273 = 0.07304 0.04027 0.01926 0.00262 PART 1 C11 1 1.107659 0.571183 0.169437 51.00000 0.07943 0.08107 = 0.07855 0.04174 0.02051 0.00694 AFIX 23 H11A 2 1.025666 0.599882 0.173761 51.00000 -1.20000 H11B 2 1.092890 0.492802 0.158833 51.00000 -1.20000 AFIX 0 C12 1 1.170245 0.610495 0.120977 51.00000 0.08247 0.08504 = 0.08239 0.04112 0.02309 0.01071 AFIX 23 H12A 2 1.250015 0.578529 0.115362 51.00000 -1.20000 H12B 2 1.114500 0.587243 0.084106 51.00000 -1.20000 AFIX 0 C13 1 1.196395 0.732337 0.136542 51.00000 0.08152 0.08528 = 0.08388 0.04232 0.02520 0.00589 AFIX 23 H13A 2 1.250990 0.753749 0.109051 51.00000 -1.20000 H13B 2 1.116246 0.763537 0.131950 51.00000 -1.20000 AFIX 0 C14 1 1.259561 0.777347 0.198642 51.00000 0.07739 0.08445 = 0.08477 0.04022 0.02621 -0.00082 AFIX 23 H14A 2 1.254695 0.854879 0.209465 51.00000 -1.20000 H14B 2 1.349238 0.764998 0.200237 51.00000 -1.20000 AFIX 0 C15 1 1.196590 0.725371 0.242875 51.00000 0.07400 0.07908 = 0.08298 0.04066 0.02250 -0.00268 AFIX 23 H15A 2 1.244855 0.751101 0.281596 51.00000 -1.20000 H15B 2 1.110712 0.746769 0.245690 51.00000 -1.20000 AFIX 0 SAME 0.02 0.04 N3 C17A > C26A PART 0 N3 3 0.735212 0.264389 0.354906 11.00000 0.06270 0.03365 = 0.04640 0.00793 0.01940 0.00134 PART 1 C17 1 0.624144 0.210352 0.377007 71.00000 0.06141 0.03529 = 0.05946 0.00973 0.02244 -0.00096 C18 1 0.511837 0.275181 0.369670 71.00000 0.06387 0.03857 = 0.06657 0.01093 0.02408 0.00487 AFIX 23 H18A 2 0.498074 0.281281 0.329004 71.00000 -1.20000 H18B 2 0.530296 0.347561 0.394931 71.00000 -1.20000 AFIX 0 C19 1 0.596045 0.095727 0.337578 71.00000 0.06898 0.03835 = 0.06886 0.00898 0.01841 -0.00544 AFIX 23 H19A 2 0.668093 0.054689 0.342696 71.00000 -1.20000 H19B 2 0.583583 0.098989 0.296409 71.00000 -1.20000 AFIX 0 C20 1 0.647490 0.202636 0.441280 71.00000 0.06987 0.03658 = 0.06535 0.01474 0.02500 0.00206 AFIX 23 H20A 2 0.666268 0.274656 0.466925 71.00000 -1.20000 H20B 2 0.720480 0.162516 0.446188 71.00000 -1.20000 AFIX 0 C21 1 0.388553 0.218131 0.386428 71.00000 0.06924 0.04700 = 0.07417 0.00935 0.02183 0.00417 AFIX 13 H21 2 0.315194 0.259094 0.381484 71.00000 -1.20000 AFIX 0 C22 1 0.365093 0.105321 0.345962 71.00000 0.07161 0.04784 = 0.08242 0.00850 0.02003 -0.00228 AFIX 23 H22A 2 0.286943 0.068911 0.354154 71.00000 -1.20000 H22B 2 0.353748 0.110947 0.305155 71.00000 -1.20000 AFIX 0 C23 1 0.474421 0.039021 0.354146 71.00000 0.07526 0.04384 = 0.07904 0.01166 0.01696 -0.00382 AFIX 13 H23 2 0.455366 -0.033983 0.328519 71.00000 -1.20000 AFIX 0 C24 1 0.500566 0.032618 0.417841 71.00000 0.07999 0.04684 = 0.07967 0.01467 0.02422 -0.00485 AFIX 23 H24A 2 0.573842 -0.007518 0.422047 71.00000 -1.20000 H24B 2 0.427299 -0.005908 0.428944 71.00000 -1.20000 AFIX 0 C25 1 0.526745 0.144539 0.458622 71.00000 0.07565 0.04659 = 0.07233 0.01817 0.02694 0.00254 AFIX 13 H25 2 0.541002 0.139245 0.499846 71.00000 -1.20000 AFIX 0 C26 1 0.415591 0.212258 0.450760 71.00000 0.06966 0.05436 = 0.07225 0.01569 0.02585 -0.00072 AFIX 23 H26A 2 0.339533 0.180308 0.463286 71.00000 -1.20000 H26B 2 0.436474 0.284821 0.475549 71.00000 -1.20000 AFIX 0 PART 0 N4 3 0.496418 0.087424 0.172191 11.00000 0.05119 0.03864 = 0.06934 0.00030 0.01133 -0.00795 SAME 0.02 0.04 N6 C43 C44A > C52A N6 3 0.617178 0.416598 0.254401 11.00000 0.03975 0.03104 = 0.04526 0.00148 0.00873 0.00876 C43 1 0.635568 0.534337 0.282152 11.00000 0.04770 0.03464 = 0.06314 0.00745 0.00810 0.00845 PART 1 C44 1 0.699929 0.550850 0.344941 61.00000 0.06673 0.04703 = 0.07082 0.00373 0.00095 0.01206 AFIX 23 H44A 2 0.778626 0.516250 0.343795 61.00000 -1.20000 H44B 2 0.644216 0.516135 0.367499 61.00000 -1.20000 AFIX 0 C45 1 0.723418 0.585606 0.246401 61.00000 0.06118 0.04836 = 0.07949 0.00398 0.01075 0.00535 AFIX 23 H45A 2 0.680927 0.578123 0.206895 61.00000 -1.20000 H45B 2 0.799987 0.548236 0.242921 61.00000 -1.20000 AFIX 0 C46 1 0.514511 0.593469 0.285412 61.00000 0.05383 0.04570 = 0.07985 0.00398 0.01033 0.01333 AFIX 23 H46A 2 0.457575 0.563612 0.309362 61.00000 -1.20000 H46B 2 0.470190 0.582884 0.246000 61.00000 -1.20000 AFIX 0 C47 1 0.731735 0.675616 0.377536 61.00000 0.06576 0.05285 = 0.07612 0.00597 0.00615 0.01044 AFIX 13 H47 2 0.772424 0.686153 0.418100 61.00000 -1.20000 AFIX 0 C48 1 0.820958 0.716154 0.337268 61.00000 0.06526 0.05529 = 0.08319 0.00600 0.00783 0.00459 AFIX 23 H48A 2 0.851554 0.791287 0.355059 61.00000 -1.20000 H48B 2 0.894652 0.675048 0.335282 61.00000 -1.20000 AFIX 0 C49 1 0.761476 0.707864 0.275909 61.00000 0.06316 0.05143 = 0.08585 0.00845 0.00895 0.00683 AFIX 13 H49 2 0.821489 0.739643 0.253349 61.00000 -1.20000 AFIX 0 C50 1 0.642089 0.760772 0.276687 61.00000 0.06265 0.05362 = 0.08875 0.01082 0.00488 0.00984 AFIX 23 H50A 2 0.602055 0.749950 0.236468 61.00000 -1.20000 H50B 2 0.662234 0.838001 0.292816 61.00000 -1.20000 AFIX 0 C51 1 0.549662 0.716979 0.312929 61.00000 0.06046 0.04984 = 0.08256 0.00791 0.00784 0.01546 AFIX 13 H51 2 0.472388 0.754951 0.313483 61.00000 -1.20000 AFIX 0 C52 1 0.608501 0.725407 0.375040 61.00000 0.06579 0.05288 = 0.07930 0.00588 0.00744 0.01418 AFIX 23 H52A 2 0.623503 0.801161 0.395687 61.00000 -1.20000 H52B 2 0.548511 0.690044 0.395507 61.00000 -1.20000 AFIX 0 PART 0 C1 1 0.954488 0.375297 0.317198 11.00000 0.06994 0.04477 = 0.04859 0.01231 0.01574 0.00942 C2 1 0.945262 0.362194 0.375463 11.00000 0.05231 0.05492 = 0.04379 0.01277 0.01710 -0.00142 C3 1 1.061487 0.406669 0.412420 11.00000 0.05429 0.04124 = 0.04733 0.00702 0.01133 0.00420 C4 1 1.110489 0.418101 0.471247 11.00000 0.08597 0.06172 = 0.04131 0.01036 0.00710 0.00652 AFIX 43 H4 2 1.060654 0.392935 0.497139 11.00000 -1.20000 AFIX 0 C5 1 1.232528 0.466612 0.490885 11.00000 0.08101 0.07047 = 0.05145 0.00059 -0.01259 0.01141 AFIX 43 H5 2 1.264429 0.474654 0.530229 11.00000 -1.20000 AFIX 0 C6 1 1.308953 0.503842 0.452654 11.00000 0.05861 0.06202 = 0.07786 0.00315 -0.00267 0.00284 AFIX 43 H6 2 1.390917 0.536826 0.467197 11.00000 -1.20000 AFIX 0 C7 1 1.267505 0.493456 0.394975 11.00000 0.04324 0.06437 = 0.06814 0.01059 0.00501 -0.00271 AFIX 43 H7 2 1.319988 0.516801 0.369471 11.00000 -1.20000 AFIX 0 C8 1 1.142060 0.446006 0.375213 11.00000 0.05574 0.04635 = 0.05123 0.00498 0.01150 0.00785 C9 1 1.129599 0.451485 0.268455 11.00000 0.06569 0.06649 = 0.04814 0.01908 0.02055 -0.00356 AFIX 23 H9A 2 1.080440 0.409216 0.232353 11.00000 -1.20000 H9B 2 1.217294 0.433769 0.267816 11.00000 -1.20000 AFIX 0 C10 1 1.125916 0.570763 0.270938 11.00000 0.05276 0.06542 = 0.06904 0.02826 0.02300 0.00553 AFIX 23 H10A 2 1.037327 0.586040 0.267120 11.00000 -1.20000 H10B 2 1.165506 0.612171 0.309365 11.00000 -1.20000 AFIX 0 C16 1 0.833803 0.309627 0.392170 11.00000 0.06428 0.03910 = 0.04541 0.01584 0.01843 0.00561 AFIX 43 H16 2 0.832156 0.307900 0.431671 11.00000 -1.20000 AFIX 0 C27 1 0.564934 0.183319 0.203680 11.00000 0.06241 0.04162 = 0.07008 0.00550 0.02187 0.00074 C28 1 0.479809 0.260778 0.196512 11.00000 0.04518 0.04575 = 0.05975 0.00184 0.00989 -0.00577 C29 1 0.365922 0.211222 0.159733 11.00000 0.04727 0.05713 = 0.05742 0.00590 0.01129 0.00078 C30 1 0.255048 0.246130 0.136644 11.00000 0.06466 0.07840 = 0.06752 0.00079 0.00938 0.00465 AFIX 43 H30 2 0.243254 0.319329 0.145544 11.00000 -1.20000 AFIX 0 C31 1 0.162005 0.171259 0.100245 11.00000 0.04920 0.11688 = 0.08603 0.00878 0.00304 -0.00042 AFIX 43 H31 2 0.088129 0.194507 0.084530 11.00000 -1.20000 AFIX 0 C32 1 0.178982 0.061737 0.087244 11.00000 0.06210 0.10728 = 0.07648 -0.01216 0.00522 -0.02715 AFIX 43 H32 2 0.116068 0.012132 0.062977 11.00000 -1.20000 AFIX 0 C33 1 0.285653 0.026691 0.109437 11.00000 0.05187 0.06596 = 0.08068 -0.00467 0.01351 -0.00732 AFIX 43 H33 2 0.295206 -0.046926 0.101059 11.00000 -1.20000 AFIX 0 C34 1 0.380742 0.099705 0.144552 11.00000 0.05004 0.04727 = 0.06019 -0.00720 0.01362 -0.00873 SAME 0.02 0.04 C35 N5A C36A > C41A C35 1 0.549396 -0.016246 0.164969 11.00000 0.09194 0.03589 = 0.08898 0.00801 0.03900 0.01299 PART 1 AFIX 23 H35A 2 0.481613 -0.072359 0.164734 31.00000 -1.20000 H35B 2 0.612436 -0.013267 0.198333 31.00000 -1.20000 AFIX 23 PART 2 H35C 2 0.484132 -0.070509 0.169805 -31.00000 -1.20000 H35D 2 0.619619 -0.010337 0.195694 -31.00000 -1.20000 AFIX 0 PART 1 N5 3 0.661354 -0.149022 0.099578 31.00000 0.12500 0.06028 = 0.11871 0.00881 0.05639 0.02789 C36 1 0.611130 -0.044906 0.108602 31.00000 0.11260 0.05338 = 0.10586 0.01573 0.05382 0.02307 AFIX 23 H36A 2 0.548559 -0.045473 0.075446 31.00000 -1.20000 H36B 2 0.680230 0.010456 0.109436 31.00000 -1.20000 AFIX 0 C37 1 0.734773 -0.168421 0.049749 31.00000 0.13968 0.07763 = 0.13782 0.00117 0.05456 0.02767 AFIX 23 H37A 2 0.797013 -0.106540 0.053188 31.00000 -1.20000 H37B 2 0.678156 -0.176438 0.013604 31.00000 -1.20000 AFIX 0 C38 1 0.804469 -0.270541 0.046136 31.00000 0.14418 0.08421 = 0.14706 -0.00091 0.05146 0.02952 AFIX 23 H38A 2 0.864471 -0.276100 0.016723 31.00000 -1.20000 H38B 2 0.850610 -0.269756 0.084081 31.00000 -1.20000 AFIX 0 C39 1 0.701564 -0.361489 0.028966 31.00000 0.14841 0.08025 = 0.14682 -0.00120 0.04566 0.03094 AFIX 23 H39A 2 0.655189 -0.361685 -0.008838 31.00000 -1.20000 H39B 2 0.737072 -0.430170 0.025913 31.00000 -1.20000 AFIX 0 C40 1 0.616504 -0.343607 0.076075 31.00000 0.14624 0.07525 = 0.14434 0.00114 0.04207 0.03124 AFIX 23 H40A 2 0.663651 -0.344885 0.113468 31.00000 -1.20000 H40B 2 0.546617 -0.400987 0.067293 31.00000 -1.20000 AFIX 0 C41 1 0.563703 -0.235139 0.080731 31.00000 0.13379 0.07107 = 0.13272 0.00348 0.04441 0.03096 AFIX 23 H41A 2 0.521923 -0.232386 0.042469 31.00000 -1.20000 H41B 2 0.500192 -0.227437 0.108565 31.00000 -1.20000 AFIX 0 PART 0 C42 1 0.509766 0.375853 0.222861 11.00000 0.05244 0.02979 = 0.06287 0.00767 0.01292 0.00827 AFIX 43 H42 2 0.449037 0.422395 0.216805 11.00000 -1.20000 AFIX 0 SAME 0.02 0.04 C57 Si1A C58A > C60A C57 1 0.840412 0.318396 0.163735 11.00000 0.09617 0.05852 = 0.04984 0.01996 0.02058 0.02099 PART 1 AFIX 23 H57A 2 0.876916 0.393088 0.177834 41.00000 -1.20000 H57B 2 0.913730 0.276981 0.159634 41.00000 -1.20000 AFIX 23 PART 2 H57C 2 0.883556 0.391107 0.177109 -41.00000 -1.20000 H57D 2 0.908037 0.271519 0.155820 -41.00000 -1.20000 AFIX 0 PART 1 SI1 5 0.786586 0.313223 0.088017 41.00000 0.10288 0.06246 = 0.05446 0.01371 0.00581 0.00040 C58 1 0.779564 0.173751 0.044184 41.00000 0.12386 0.07848 = 0.07244 0.00895 0.00758 -0.00536 AFIX 137 H58A 2 0.859031 0.145001 0.051945 41.00000 -1.50000 H58B 2 0.765042 0.172690 0.002897 41.00000 -1.50000 H58C 2 0.710937 0.130442 0.054731 41.00000 -1.50000 AFIX 0 C59 1 0.626551 0.361128 0.081617 41.00000 0.12238 0.07728 = 0.07340 0.01164 -0.00859 0.00663 AFIX 137 H59A 2 0.562379 0.302675 0.080277 41.00000 -1.50000 H59B 2 0.614185 0.386441 0.046057 41.00000 -1.50000 H59C 2 0.619824 0.419191 0.115185 41.00000 -1.50000 AFIX 0 C60 1 0.886747 0.398070 0.051642 41.00000 0.13976 0.06450 = 0.06687 0.02797 0.00065 -0.01324 AFIX 137 H60A 2 0.896546 0.471592 0.074504 41.00000 -1.50000 H60B 2 0.846425 0.394921 0.012703 41.00000 -1.50000 H60C 2 0.969319 0.371788 0.048818 41.00000 -1.50000 AFIX 0 PART -1 C66 1 -0.145124 0.165888 0.569688 10.50000 0.20865 0.34866 = 0.19151 0.00431 -0.06796 -0.06920 AFIX 137 H66A 2 -0.103471 0.227051 0.558895 10.50000 -1.50000 H66B 2 -0.107789 0.161551 0.607980 10.50000 -1.50000 H66C 2 -0.234621 0.174052 0.570828 10.50000 -1.50000 AFIX 0 C65 1 -0.128289 0.061773 0.523809 10.50000 0.20767 0.34424 = 0.19422 0.00879 -0.06430 -0.07529 AFIX 23 H65A 2 -0.197249 0.006766 0.523753 10.50000 -1.20000 H65B 2 -0.132885 0.076213 0.484722 10.50000 -1.20000 AFIX 0 C64 1 0.000397 0.019707 0.537629 10.50000 0.20409 0.34384 = 0.19474 0.00865 -0.06008 -0.07627 AFIX 23 H64A 2 0.069208 0.074848 0.537695 10.50000 -1.20000 H64B 2 0.004921 0.005571 0.576785 10.50000 -1.20000 AFIX 0 C63 1 0.018465 -0.084206 0.492290 10.50000 0.19722 0.34280 = 0.18747 0.01107 -0.05937 -0.08025 AFIX 23 H63A 2 -0.064464 -0.121426 0.474680 10.50000 -1.20000 H63B 2 0.063439 -0.131944 0.511936 10.50000 -1.20000 AFIX 0 C62 1 0.095176 -0.057259 0.443676 10.50000 0.19736 0.34179 = 0.19168 0.01109 -0.05630 -0.08407 AFIX 23 H62A 2 0.165062 -0.002043 0.461332 10.50000 -1.20000 H62B 2 0.040265 -0.029097 0.416435 10.50000 -1.20000 AFIX 0 C61 1 0.148718 -0.159336 0.409892 10.50000 0.19736 0.33622 = 0.18504 0.00710 -0.04981 -0.09300 AFIX 3 H61A 2 0.125698 -0.169416 0.368162 10.50000 -1.50000 H61B 2 0.113858 -0.221086 0.422452 10.50000 -1.50000 H61C 2 0.240218 -0.151316 0.418162 10.50000 -1.50000 AFIX 0 PART 2 SI1A 5 0.763911 0.315712 0.090977 -41.00000 0.11268 0.06198 = 0.05149 0.02272 0.00760 -0.00052 C58A 1 0.636363 0.406518 0.094468 -41.00000 0.12673 0.07517 = 0.06943 0.00914 -0.00274 0.00646 AFIX 137 H58D 2 0.569614 0.381444 0.114926 -41.00000 -1.50000 H58E 2 0.602098 0.407079 0.055078 -41.00000 -1.50000 H58F 2 0.670779 0.478443 0.115225 -41.00000 -1.50000 AFIX 0 C59A 1 0.879462 0.353827 0.042781 -41.00000 0.13133 0.07838 = 0.06876 0.01224 0.01058 -0.00109 AFIX 137 H59D 2 0.837432 0.344352 0.003497 -41.00000 -1.50000 H59E 2 0.948342 0.308764 0.041805 -41.00000 -1.50000 H59F 2 0.912823 0.428226 0.057927 -41.00000 -1.50000 AFIX 0 C60A 1 0.690346 0.180516 0.051201 -41.00000 0.11946 0.07134 = 0.06531 0.01219 0.00492 0.00079 AFIX 137 H60D 2 0.745626 0.127265 0.057985 -41.00000 -1.50000 H60E 2 0.677505 0.177300 0.009615 -41.00000 -1.50000 H60F 2 0.609429 0.166263 0.065197 -41.00000 -1.50000 AFIX 0 N5A 3 0.687054 -0.129906 0.106574 -31.00000 0.12745 0.06549 = 0.12133 0.00746 0.05375 0.02812 C36A 1 0.596970 -0.052699 0.105385 -31.00000 0.11379 0.05416 = 0.10730 0.01302 0.05188 0.02275 AFIX 23 H36C 2 0.525112 -0.084565 0.076040 -31.00000 -1.20000 H36D 2 0.636850 0.009466 0.094001 -31.00000 -1.20000 AFIX 0 C37A 1 0.788216 -0.124909 0.072341 -31.00000 0.13536 0.07528 = 0.13628 0.00019 0.05288 0.02616 AFIX 23 H37C 2 0.842949 -0.059314 0.091541 -31.00000 -1.20000 H37D 2 0.751581 -0.114027 0.034812 -31.00000 -1.20000 AFIX 0 C38A 1 0.874383 -0.212351 0.057988 -31.00000 0.14187 0.07898 = 0.14418 -0.00098 0.05147 0.02817 AFIX 23 H38C 2 0.940779 -0.204448 0.090647 -31.00000 -1.20000 H38D 2 0.915237 -0.205965 0.023199 -31.00000 -1.20000 AFIX 0 C39A 1 0.799595 -0.322665 0.046653 -31.00000 0.14553 0.07560 = 0.14649 -0.00017 0.04978 0.03112 AFIX 23 H39C 2 0.733056 -0.334203 0.013741 -31.00000 -1.20000 H39D 2 0.854674 -0.380679 0.039902 -31.00000 -1.20000 AFIX 0 C40A 1 0.745408 -0.310348 0.104886 -31.00000 0.14581 0.07810 = 0.14600 0.00313 0.04718 0.03300 AFIX 23 H40C 2 0.812288 -0.281284 0.137208 -31.00000 -1.20000 H40D 2 0.709534 -0.380181 0.109125 -31.00000 -1.20000 AFIX 0 C41A 1 0.642560 -0.234286 0.106233 -31.00000 0.13741 0.07187 = 0.13481 0.00471 0.04787 0.03137 AFIX 23 H41C 2 0.580057 -0.262119 0.071951 -31.00000 -1.20000 H41D 2 0.599143 -0.233345 0.141196 -31.00000 -1.20000 AFIX 0 C11A 1 1.136064 0.554804 0.165069 -51.00000 0.07870 0.08035 = 0.07850 0.04085 0.02005 0.01041 AFIX 23 H11C 2 1.050611 0.576076 0.158756 -51.00000 -1.20000 H11D 2 1.128309 0.477004 0.160570 -51.00000 -1.20000 AFIX 0 C12A 1 1.213662 0.582060 0.117952 -51.00000 0.08403 0.08606 = 0.08243 0.04109 0.02382 0.01161 AFIX 23 H12C 2 1.296610 0.554833 0.121454 -51.00000 -1.20000 H12D 2 1.170154 0.547084 0.079124 -51.00000 -1.20000 AFIX 0 C13A 1 1.231641 0.703105 0.124201 -51.00000 0.08042 0.08542 = 0.08406 0.04311 0.02719 0.00500 AFIX 23 H13C 2 1.287561 0.720345 0.096151 -51.00000 -1.20000 H13D 2 1.149915 0.730180 0.116669 -51.00000 -1.20000 AFIX 0 C14A 1 1.290411 0.753831 0.186726 -51.00000 0.07712 0.08571 = 0.08454 0.04192 0.02600 -0.00185 AFIX 23 H14C 2 1.300728 0.831931 0.192662 -51.00000 -1.20000 H14D 2 1.374517 0.729833 0.192780 -51.00000 -1.20000 AFIX 0 C15A 1 1.207934 0.723677 0.231470 -51.00000 0.07505 0.07868 = 0.08287 0.03973 0.02233 -0.00351 AFIX 23 H15C 2 1.247576 0.758435 0.271053 -51.00000 -1.20000 H15D 2 1.124988 0.750220 0.226348 -51.00000 -1.20000 AFIX 0 C17A 1 0.621531 0.210087 0.375553 -71.00000 0.06384 0.03641 = 0.06142 0.01048 0.02238 -0.00008 C18A 1 0.503360 0.255424 0.352544 -71.00000 0.06493 0.04040 = 0.06738 0.00957 0.02321 0.00360 AFIX 23 H18C 2 0.502768 0.249416 0.310380 -71.00000 -1.20000 H18D 2 0.505263 0.331424 0.371999 -71.00000 -1.20000 AFIX 0 C19A 1 0.617323 0.088345 0.347924 -71.00000 0.06940 0.03844 = 0.06829 0.01101 0.01824 -0.00305 AFIX 23 H19C 2 0.693577 0.060725 0.362709 -71.00000 -1.20000 H19D 2 0.614919 0.075928 0.305289 -71.00000 -1.20000 AFIX 0 C20A 1 0.625246 0.224516 0.442346 -71.00000 0.06753 0.04004 = 0.06525 0.01476 0.02641 0.00136 AFIX 23 H20C 2 0.632456 0.301043 0.461422 -71.00000 -1.20000 H20D 2 0.699693 0.194367 0.456973 -71.00000 -1.20000 AFIX 0 C21A 1 0.379698 0.191688 0.364685 -71.00000 0.06931 0.04707 = 0.07422 0.00897 0.02266 0.00292 AFIX 13 H21A 2 0.302945 0.218333 0.348545 -71.00000 -1.20000 AFIX 0 C22A 1 0.383337 0.071909 0.336392 -71.00000 0.07116 0.04609 = 0.07979 0.00777 0.02032 -0.00039 AFIX 23 H22C 2 0.305074 0.031550 0.341562 -71.00000 -1.20000 H22D 2 0.388468 0.062202 0.294293 -71.00000 -1.20000 AFIX 0 C23A 1 0.496860 0.028513 0.363874 -71.00000 0.07380 0.04430 = 0.07779 0.01133 0.01836 -0.00353 AFIX 13 H23A 2 0.494599 -0.049274 0.346517 -71.00000 -1.20000 AFIX 0 C24A 1 0.500319 0.047877 0.430338 -71.00000 0.07798 0.04686 = 0.07728 0.01573 0.02248 -0.00334 AFIX 23 H24C 2 0.425923 0.008611 0.440066 -71.00000 -1.20000 H24D 2 0.576146 0.021046 0.446124 -71.00000 -1.20000 AFIX 0 C25A 1 0.501604 0.166893 0.458067 -71.00000 0.07487 0.04548 = 0.07209 0.01682 0.02632 0.00135 AFIX 13 H25A 2 0.502208 0.179258 0.501060 -71.00000 -1.20000 AFIX 0 C26A 1 0.385527 0.211181 0.431538 -71.00000 0.07163 0.05078 = 0.07409 0.01447 0.02536 0.00252 AFIX 23 H26C 2 0.308125 0.176789 0.441654 -71.00000 -1.20000 H26D 2 0.389211 0.288308 0.448652 -71.00000 -1.20000 AFIX 0 C44A 1 0.635610 0.544263 0.348268 -61.00000 0.06472 0.04679 = 0.06727 0.00486 0.00843 0.01001 AFIX 23 H44C 2 0.697868 0.500316 0.361440 -61.00000 -1.20000 H44D 2 0.551944 0.517994 0.356444 -61.00000 -1.20000 AFIX 0 C45A 1 0.762734 0.578504 0.268905 -61.00000 0.05573 0.04372 = 0.08195 0.00298 0.01126 0.00782 AFIX 23 H45C 2 0.761335 0.570465 0.226552 -61.00000 -1.20000 H45D 2 0.828676 0.536987 0.281344 -61.00000 -1.20000 AFIX 0 C46A 1 0.531299 0.601453 0.262738 -61.00000 0.05424 0.04261 = 0.07696 0.00900 0.00810 0.01416 AFIX 23 H46C 2 0.448667 0.574606 0.271772 -61.00000 -1.20000 H46D 2 0.526784 0.594607 0.220381 -61.00000 -1.20000 AFIX 0 C47A 1 0.669961 0.667172 0.383172 -61.00000 0.07005 0.05380 = 0.07585 0.00431 0.00512 0.01268 AFIX 13 H47A 2 0.673657 0.675303 0.426038 -61.00000 -1.20000 AFIX 0 C48A 1 0.799184 0.702198 0.365106 -61.00000 0.07025 0.05467 = 0.08381 0.00622 0.00150 0.00405 AFIX 23 H48C 2 0.828283 0.774915 0.388072 -61.00000 -1.20000 H48D 2 0.860833 0.654635 0.374803 -61.00000 -1.20000 AFIX 0 C49A 1 0.796339 0.700635 0.300998 -61.00000 0.06382 0.05615 = 0.08632 0.00849 0.00543 0.00413 AFIX 13 H49A 2 0.879536 0.728476 0.291916 -61.00000 -1.20000 AFIX 0 C50A 1 0.694319 0.761358 0.282562 -61.00000 0.06407 0.05398 = 0.08965 0.01180 0.00866 0.00994 AFIX 23 H50C 2 0.691782 0.755244 0.240318 -61.00000 -1.20000 H50D 2 0.714353 0.837251 0.302289 -61.00000 -1.20000 AFIX 0 C51A 1 0.564281 0.723116 0.296092 -61.00000 0.06011 0.04845 = 0.08181 0.00981 0.00966 0.01641 AFIX 13 H51A 2 0.499704 0.767110 0.283790 -61.00000 -1.20000 AFIX 0 C52A 1 0.563872 0.725052 0.360580 -61.00000 0.06722 0.05361 = 0.08058 0.00770 0.00638 0.01535 AFIX 23 H52C 2 0.482230 0.691251 0.366752 -61.00000 -1.20000 H52D 2 0.572886 0.799649 0.383201 -61.00000 -1.20000 AFIX 0 C53A 1 0.984512 0.095681 0.280957 -21.00000 0.10633 0.07704 = 0.10997 0.03600 0.01208 0.03144 AFIX 23 H53C 2 1.066589 0.129852 0.275574 -21.00000 -1.20000 H53D 2 0.971585 0.115656 0.322476 -21.00000 -1.20000 AFIX 0 C54A 1 0.976637 -0.021260 0.259448 -21.00000 0.11058 0.08550 = 0.11647 0.02972 0.01373 0.02819 AFIX 23 H54C 2 1.050682 -0.051042 0.274747 -21.00000 -1.20000 H54D 2 0.899214 -0.057039 0.268725 -21.00000 -1.20000 AFIX 0 C55A 1 0.974544 -0.027252 0.198694 -21.00000 0.11099 0.08919 = 0.11565 0.02001 0.01428 0.03106 AFIX 23 H55C 2 0.925282 -0.093384 0.175945 -21.00000 -1.20000 H55D 2 1.060779 -0.026188 0.187356 -21.00000 -1.20000 AFIX 0 C56A 1 0.915722 0.066287 0.188292 -21.00000 0.10600 0.08505 = 0.10609 0.02050 0.01649 0.03009 AFIX 23 H56C 2 0.975702 0.111758 0.173055 -21.00000 -1.20000 H56D 2 0.841124 0.043453 0.159310 -21.00000 -1.20000 AFIX 0 HKLF 4 REM mo_20190107b_0m_a.res in P-1 REM wR2 = 0.1468, GooF = S = 1.121, Restrained GooF = 1.072 for all data REM R1 = 0.0744 for 7939 Fo > 4sig(Fo) and 0.1090 for all 10575 data REM 1040 parameters refined using 1568 restraints END WGHT 0.0188 21.3084 REM Highest difference peak 1.322, deepest hole -1.416, 1-sigma level 0.112 Q1 1 0.6895 0.2478 0.2461 11.00000 0.05 1.32 Q2 1 0.6841 0.3679 0.2388 11.00000 0.05 1.19 ; _shelx_res_checksum 45715 _shelx_hkl_file ; -2 0 0 181.36 6.67 -2 0 0 172.30 6.66 -2 0 0 176.07 6.62 -2 0 0 173.34 6.57 -2 0 0 179.37 6.58 2 0 0 181.73 6.58 2 0 0 185.66 6.60 2 0 0 190.18 6.56 2 0 0 176.70 6.62 2 0 0 183.99 6.65 -3 0 0 67.37 3.07 -3 0 0 64.10 3.04 -3 0 0 76.24 2.77 -3 0 0 65.71 2.92 -3 0 0 70.31 2.80 3 0 0 70.89 2.82 3 0 0 67.09 2.96 3 0 0 69.81 3.07 3 0 0 71.68 2.72 -4 0 0 46.88 2.22 -4 0 0 47.81 2.06 -4 0 0 42.87 1.96 -4 0 0 44.17 2.37 -4 0 0 45.52 2.42 -4 0 0 50.59 2.00 4 0 0 45.00 2.23 4 0 0 45.18 2.12 4 0 0 46.98 2.38 4 0 0 46.68 2.09 -5 0 0 13.11 1.89 -5 0 0 12.29 1.87 -5 0 0 16.41 1.42 -5 0 0 17.60 1.28 -5 0 0 16.80 1.21 -5 0 0 11.73 1.64 5 0 0 14.83 1.42 5 0 0 16.04 1.19 5 0 0 15.91 1.69 -6 0 0 21.96 2.09 -6 0 0 25.98 1.53 -6 0 0 23.10 1.80 -6 0 0 20.79 2.33 -6 0 0 21.49 2.31 6 0 0 22.90 1.81 6 0 0 23.82 1.54 6 0 0 25.22 2.09 -7 0 0 34.98 2.04 -7 0 0 27.17 2.85 -7 0 0 27.68 2.28 -7 0 0 26.01 2.89 -7 0 0 26.62 2.59 7 0 0 29.21 2.26 7 0 0 33.56 2.66 7 0 0 30.61 1.92 -8 0 0 19.77 2.77 -8 0 0 26.86 2.58 -8 0 0 22.24 2.40 -8 0 0 18.33 3.13 -8 0 0 19.83 3.15 8 0 0 23.15 1.99 8 0 0 24.28 2.43 -9 0 0 5.44 1.35 -9 0 0 3.40 1.40 -9 0 0 2.49 2.64 -9 0 0 1.67 2.24 -9 0 0 3.69 1.22 -9 0 0 0.57 2.55 9 0 0 5.13 1.62 9 0 0 5.55 2.23 -10 0 0 4.06 2.35 -10 0 0 3.45 2.22 -10 0 0 1.73 1.37 -10 0 0 2.84 2.60 -10 0 0 2.99 1.21 -10 0 0 2.36 0.97 10 0 0 3.46 2.15 -11 0 0 2.62 1.44 -11 0 0 8.89 2.77 -11 0 0 6.73 2.72 -11 0 0 8.67 2.59 -11 0 0 5.50 1.08 -12 0 0 4.10 3.25 -12 0 0 5.05 2.91 -12 0 0 5.14 2.69 -13 0 0 0.67 1.70 -13 0 0 -2.44 1.77 12 -1 0 5.97 2.62 -12 1 0 6.14 2.72 11 -1 0 4.89 2.41 -11 1 0 5.89 2.71 -11 1 0 2.71 2.49 -11 1 0 4.21 2.92 -11 1 0 1.13 1.52 -11 1 0 1.08 1.64 -11 1 0 1.65 1.33 10 -1 0 6.40 2.14 -10 1 0 3.98 1.48 -10 1 0 2.70 1.21 -10 1 0 3.82 1.39 -10 1 0 4.70 2.69 -10 1 0 3.42 2.29 9 -1 0 9.90 2.22 -9 1 0 6.66 2.84 -9 1 0 6.41 1.53 -9 1 0 5.85 1.19 -9 1 0 11.55 2.24 -9 1 0 8.33 2.25 8 -1 0 9.71 2.03 -8 1 0 12.61 2.32 -8 1 0 7.64 2.58 -8 1 0 7.49 2.68 -8 1 0 8.81 2.17 7 -1 0 38.95 2.61 7 -1 0 30.44 2.33 -7 1 0 30.18 2.55 -7 1 0 35.29 2.09 -7 1 0 30.45 2.91 -7 1 0 34.05 2.07 -7 1 0 26.30 3.14 -7 1 0 32.92 2.33 6 -1 0 5.00 1.34 -6 1 0 4.99 1.84 -6 1 0 4.38 1.36 -6 1 0 3.69 0.75 -6 1 0 4.52 1.69 5 -1 0 51.13 2.34 5 -1 0 49.72 2.44 -5 1 0 49.88 2.21 -5 1 0 46.45 2.59 -5 1 0 49.92 2.45 -5 1 0 50.19 2.74 -5 1 0 49.22 2.23 4 -1 0 12.12 1.34 4 -1 0 11.93 1.18 4 -1 0 14.00 1.13 -4 1 0 11.68 1.09 -4 1 0 8.55 1.67 -4 1 0 10.39 1.41 3 -1 0 185.48 6.95 3 -1 0 196.71 6.95 3 -1 0 183.47 6.96 3 -1 0 194.70 6.92 -3 1 0 193.94 7.13 -3 1 0 185.78 6.97 -3 1 0 182.91 6.92 -3 1 0 170.52 7.44 -3 1 0 189.41 6.90 2 -1 0 -0.16 0.41 2 -1 0 -1.04 0.87 2 -1 0 1.21 1.04 2 -1 0 0.52 0.24 2 -1 0 -0.47 0.61 2 -1 0 0.29 0.57 -2 1 0 0.48 0.40 -2 1 0 0.75 1.16 -2 -1 0 425.38 15.80 -2 -1 0 425.93 15.90 -2 -1 0 421.50 15.82 -2 -1 0 415.96 16.16 -2 -1 0 434.93 15.85 2 1 0 449.75 15.78 2 1 0 465.99 15.92 2 1 0 425.32 15.85 2 1 0 446.95 16.24 2 1 0 440.04 15.80 -3 -1 0 67.67 2.74 -3 -1 0 68.08 2.81 -3 -1 0 64.13 3.06 -3 -1 0 69.19 2.90 3 1 0 68.88 2.67 3 1 0 68.62 3.15 3 1 0 68.09 2.77 3 1 0 65.87 2.92 3 1 0 70.99 2.76 -4 -1 0 16.11 1.35 -4 -1 0 15.01 1.72 -4 -1 0 16.12 1.48 -4 -1 0 17.50 1.24 4 1 0 16.93 1.28 4 1 0 19.04 1.29 4 1 0 16.69 1.54 4 1 0 17.02 1.56 4 1 0 15.92 1.90 -5 -1 0 43.63 2.22 -5 -1 0 44.31 2.52 -5 -1 0 44.00 2.37 -5 -1 0 43.29 2.15 -5 -1 0 43.05 2.60 5 1 0 42.48 2.76 5 1 0 45.40 2.02 5 1 0 46.38 2.42 5 1 0 44.14 2.20 -6 -1 0 38.28 2.22 -6 -1 0 39.88 2.47 -6 -1 0 37.83 2.75 -6 -1 0 39.31 2.23 -6 -1 0 38.99 2.61 -6 -1 0 39.79 2.08 6 1 0 43.09 3.08 6 1 0 39.22 2.26 6 1 0 39.95 1.99 6 1 0 43.05 2.54 -7 -1 0 5.69 0.99 -7 -1 0 5.68 2.13 -7 -1 0 5.84 1.88 -7 -1 0 6.95 2.11 -7 -1 0 5.81 1.21 7 1 0 9.04 1.39 7 1 0 10.77 2.47 7 1 0 9.30 2.01 -8 -1 0 15.46 2.54 -8 -1 0 11.65 2.57 -8 -1 0 10.12 2.57 -8 -1 0 11.17 2.25 -8 -1 0 11.19 2.26 8 1 0 14.65 1.90 -9 -1 0 -0.67 2.19 -9 -1 0 0.99 1.01 -9 -1 0 -1.10 2.40 -9 -1 0 1.06 1.22 -9 -1 0 -0.08 2.43 -9 -1 0 1.90 1.35 9 1 0 1.99 1.60 -10 -1 0 12.37 2.82 -10 -1 0 11.90 2.74 -10 -1 0 7.66 1.15 -10 -1 0 7.85 1.53 -10 -1 0 13.85 3.02 -10 -1 0 14.80 2.87 10 1 0 11.70 1.75 -11 -1 0 -0.10 1.49 -11 -1 0 1.75 2.99 -11 -1 0 3.85 2.91 -11 -1 0 1.48 1.09 -11 -1 0 -0.63 1.76 -11 -1 0 0.66 2.32 11 1 0 2.98 1.78 -12 -1 0 4.52 1.16 -12 -1 0 7.19 3.22 -12 -1 0 6.93 2.95 -12 -1 0 1.00 1.54 -13 -1 0 4.29 1.34 -13 -1 0 -2.82 1.90 -13 -1 0 4.35 3.70 -13 -1 0 -1.00 1.80 13 -2 0 2.49 2.84 -13 2 0 -0.14 2.70 -13 2 0 1.66 1.74 -13 2 0 0.95 1.61 12 -2 0 4.14 2.48 -12 2 0 2.80 1.39 -12 2 0 3.33 2.72 11 -2 0 4.87 2.33 -11 2 0 4.43 3.07 -11 2 0 5.03 2.57 -11 2 0 3.36 1.54 -11 2 0 2.61 1.27 10 -2 0 4.97 2.02 -10 2 0 2.61 1.15 -10 2 0 2.42 1.53 -10 2 0 5.01 2.61 -10 2 0 4.42 2.83 -10 2 0 4.17 2.30 9 -2 0 5.65 2.03 -9 2 0 3.09 1.15 -9 2 0 0.36 3.06 -9 2 0 1.38 2.82 -9 2 0 4.39 0.95 -9 2 0 4.26 2.22 -9 2 0 5.77 1.47 -8 2 0 9.75 2.08 -8 2 0 6.27 1.12 -8 2 0 6.90 2.72 -8 2 0 4.88 2.77 7 -2 0 15.12 2.17 7 -2 0 10.36 2.00 -7 2 0 15.33 1.87 -7 2 0 7.99 2.10 -7 2 0 14.77 1.80 -7 2 0 9.13 1.74 6 -2 0 78.78 3.44 6 -2 0 79.15 3.51 6 -2 0 87.59 3.58 -6 2 0 82.53 3.41 -6 2 0 85.94 3.97 -6 2 0 78.38 3.38 -6 2 0 77.89 3.53 5 -2 0 35.07 3.13 5 -2 0 33.80 1.87 5 -2 0 35.35 1.80 5 -2 0 33.70 1.97 -5 2 0 35.40 1.81 -5 2 0 32.95 2.44 -5 2 0 29.66 3.62 -5 2 0 30.26 1.93 -5 2 0 36.55 1.84 -5 2 0 32.73 2.05 4 -2 0 144.51 5.19 4 -2 0 139.98 5.42 4 -2 0 138.21 5.15 4 -2 0 132.28 6.03 4 -2 0 135.37 5.13 -4 2 0 146.49 5.44 -4 2 0 128.87 5.14 -4 2 0 130.69 5.15 -4 2 0 131.34 5.11 -4 2 0 130.87 6.24 3 -2 0 0.91 0.92 3 -2 0 4.44 1.82 3 -2 0 -0.42 1.32 -3 2 0 0.79 0.62 -3 2 0 -0.78 1.97 2 -2 0 279.52 9.70 2 -2 0 248.83 9.48 2 -2 0 256.47 10.47 2 -2 0 266.61 9.56 2 -2 0 254.60 9.53 2 -2 0 274.62 9.55 2 -2 0 261.55 9.49 -2 2 0 266.73 9.49 -2 2 0 272.85 9.69 -2 2 0 236.48 9.53 -2 2 0 260.12 9.55 -2 2 0 259.46 10.56 -2 2 0 248.95 9.48 1 -2 0 136.56 5.06 1 -2 0 144.11 5.04 1 -2 0 124.76 5.06 1 -2 0 149.20 5.14 1 -2 0 132.61 5.07 1 -2 0 131.71 5.84 1 -2 0 144.42 5.07 -1 2 0 130.64 5.91 -1 2 0 123.18 5.06 -1 2 0 149.80 5.15 -1 2 0 140.03 5.06 -1 2 0 137.77 5.04 -1 2 0 147.73 5.05 -1 2 0 133.26 5.04 0 -2 0 155.70 5.89 0 -2 0 144.07 5.87 0 -2 0 172.29 5.88 0 -2 0 164.35 6.58 0 2 0 169.62 6.73 0 2 0 160.61 5.90 0 2 0 183.51 5.89 0 2 0 156.38 5.90 0 2 0 146.25 5.88 -1 -2 0 1.24 0.60 -1 -2 0 1.17 0.36 -1 -2 0 -0.02 2.59 -1 -2 0 1.79 0.37 -1 -2 0 1.41 0.29 1 2 0 1.23 0.37 1 2 0 1.40 0.61 1 2 0 0.93 0.41 1 2 0 1.63 0.41 -2 -2 0 243.86 10.44 -2 -2 0 257.86 9.39 -2 -2 0 270.24 9.39 -2 -2 0 241.42 9.46 -2 -2 0 266.79 9.53 -2 -2 0 256.10 9.67 -2 -2 0 244.26 9.47 2 2 0 261.35 9.40 2 2 0 266.54 9.49 2 2 0 245.94 10.51 2 2 0 259.19 9.50 2 2 0 277.63 9.70 2 2 0 252.44 9.52 2 2 0 263.01 9.39 -3 -2 0 81.93 3.27 -3 -2 0 73.59 4.42 -3 -2 0 77.63 3.16 -3 -2 0 80.01 3.50 -3 -2 0 78.29 3.16 3 2 0 77.35 3.27 3 2 0 70.93 4.49 3 2 0 85.70 3.16 3 2 0 81.31 3.08 -4 -2 0 29.60 1.81 -4 -2 0 31.47 3.09 -4 -2 0 26.44 2.11 -4 -2 0 30.29 1.65 -4 -2 0 29.00 1.66 4 2 0 27.54 1.85 4 2 0 29.66 1.50 4 2 0 25.06 3.23 4 2 0 28.86 2.30 4 2 0 30.48 1.62 -5 -2 0 44.02 2.22 -5 -2 0 43.88 2.42 -5 -2 0 40.87 2.22 -5 -2 0 39.41 2.70 5 2 0 42.89 2.05 5 2 0 44.87 2.20 5 2 0 43.26 2.44 5 2 0 42.41 3.07 -6 -2 0 0.58 1.65 -6 -2 0 -0.05 1.75 -6 -2 0 -0.37 1.44 -6 -2 0 1.76 0.93 -6 -2 0 2.10 0.80 6 2 0 3.42 1.57 6 2 0 0.66 2.23 6 2 0 1.26 1.15 -7 -2 0 18.28 2.48 -7 -2 0 17.83 2.56 -7 -2 0 19.58 2.13 -7 -2 0 22.03 2.40 -7 -2 0 16.73 3.01 7 2 0 23.35 2.70 7 2 0 21.60 3.92 7 2 0 19.85 1.89 -8 -2 0 1.30 2.13 -8 -2 0 2.27 1.34 -8 -2 0 1.93 2.61 -8 -2 0 2.92 1.21 -8 -2 0 -0.40 2.27 8 2 0 5.24 3.69 8 2 0 2.57 1.64 -9 -2 0 9.47 2.28 -9 -2 0 14.76 2.74 -9 -2 0 7.82 1.47 -9 -2 0 9.59 2.54 -9 -2 0 11.82 2.84 9 2 0 12.18 1.79 -10 -2 0 4.33 2.86 -10 -2 0 0.04 1.10 -10 -2 0 1.62 2.38 -10 -2 0 1.88 1.35 -10 -2 0 4.02 2.22 10 2 0 4.02 1.74 -11 -2 0 1.19 1.54 -11 -2 0 2.97 1.18 -11 -2 0 0.89 1.83 -11 -2 0 3.84 2.41 -11 -2 0 4.87 3.20 -11 -2 0 3.19 2.61 11 2 0 5.48 1.89 -12 -2 0 3.01 1.22 -12 -2 0 3.08 3.57 -12 -2 0 4.52 3.01 -12 -2 0 -0.71 1.66 12 2 0 2.04 3.58 -13 -2 0 -2.34 1.93 -13 -2 0 2.86 1.33 13 -3 0 2.86 2.68 -13 3 0 2.32 1.55 12 -3 0 4.98 2.77 -12 3 0 -2.60 2.05 -12 3 0 1.68 1.31 -12 3 0 -2.78 2.51 11 -3 0 6.22 2.28 -11 3 0 8.38 3.24 -11 3 0 8.52 2.58 -11 3 0 4.67 1.34 -11 3 0 4.18 1.82 10 -3 0 1.64 2.03 -10 3 0 2.68 2.91 -10 3 0 3.19 1.57 -10 3 0 1.89 0.95 -10 3 0 3.43 2.26 -10 3 0 3.26 3.34 -10 3 0 2.46 1.74 9 -3 0 11.87 2.36 -9 3 0 12.19 2.88 -9 3 0 16.89 2.39 -9 3 0 12.45 3.25 -9 3 0 14.09 2.43 -9 3 0 15.04 2.47 8 -3 0 11.30 2.36 -8 3 0 10.58 2.15 -8 3 0 8.38 2.80 -8 3 0 10.94 2.45 7 -3 0 36.23 2.50 7 -3 0 39.35 2.56 7 -3 0 42.58 2.58 -7 3 0 33.91 2.71 -7 3 0 42.67 2.42 -7 3 0 37.65 3.25 -7 3 0 42.48 2.50 6 -3 0 3.01 1.30 6 -3 0 2.16 0.60 6 -3 0 3.28 2.62 -6 3 0 0.76 1.30 -6 3 0 1.79 3.09 -6 3 0 -0.08 1.86 5 -3 0 78.55 3.34 5 -3 0 86.16 4.99 5 -3 0 85.43 3.45 5 -3 0 86.90 3.89 -5 3 0 82.70 3.82 -5 3 0 76.85 3.34 -5 3 0 75.34 5.51 -5 3 0 79.33 3.36 4 -3 0 66.72 2.76 4 -3 0 66.15 3.01 4 -3 0 66.47 4.44 4 -3 0 72.02 3.22 4 -3 0 61.30 2.60 -4 3 0 67.93 2.80 -4 3 0 67.63 3.16 -4 3 0 67.31 2.76 -4 3 0 66.88 2.62 -4 3 0 65.81 4.84 3 -3 0 266.85 11.34 3 -3 0 298.65 10.36 3 -3 0 261.11 10.15 3 -3 0 279.71 10.09 3 -3 0 263.65 10.08 3 -3 0 292.06 10.19 -3 3 0 278.56 10.10 -3 3 0 271.97 11.50 -3 3 0 294.14 10.35 -3 3 0 291.75 10.10 -3 3 0 272.71 10.16 -3 3 0 247.28 10.14 2 -3 0 0.12 1.28 2 -3 0 0.21 0.60 2 -3 0 0.68 2.43 -2 3 0 0.58 0.61 -2 3 0 2.08 2.50 -2 3 0 1.30 0.61 -2 3 0 0.88 0.68 1 -3 0 177.02 6.35 1 -3 0 168.97 6.33 1 -3 0 160.06 6.38 1 -3 0 170.04 6.37 1 -3 0 165.10 8.06 1 -3 0 180.11 6.53 -1 3 0 171.38 6.36 -1 3 0 171.84 8.27 -1 3 0 157.42 6.39 -1 3 0 184.18 6.57 -1 3 0 168.08 6.35 -1 3 0 173.69 6.35 -1 3 0 181.04 6.35 0 -3 0 84.12 3.30 0 -3 0 83.25 3.25 0 -3 0 81.10 3.17 0 -3 0 81.06 3.17 0 -3 0 79.38 5.45 0 -3 0 82.71 3.20 0 3 0 83.69 3.32 0 3 0 83.18 3.20 0 3 0 84.20 3.23 0 3 0 83.47 3.20 0 3 0 79.36 3.28 0 3 0 75.76 5.63 -1 -3 0 47.56 2.26 -1 -3 0 51.01 2.29 -1 -3 0 55.62 2.26 -1 -3 0 44.83 2.08 -1 -3 0 51.08 2.23 -1 -3 0 53.44 4.64 -1 -3 0 47.59 2.09 1 3 0 48.27 2.21 1 3 0 54.27 2.28 1 3 0 45.72 2.10 1 3 0 46.43 2.10 -2 -3 0 16.34 1.43 -2 -3 0 21.58 1.34 -2 -3 0 17.78 2.76 -2 -3 0 19.57 1.31 -2 -3 0 21.62 1.39 -2 -3 0 16.36 1.09 -2 -3 0 18.48 1.09 2 3 0 15.63 1.12 2 3 0 17.09 1.48 2 3 0 14.46 1.10 2 3 0 18.84 2.79 2 3 0 19.32 1.38 2 3 0 17.26 2.07 2 3 0 20.36 1.51 -3 -3 0 31.29 1.78 -3 -3 0 31.16 1.65 -3 -3 0 31.29 2.15 -3 -3 0 30.49 1.41 -3 -3 0 31.43 1.72 -3 -3 0 30.76 1.41 -3 -3 0 30.85 3.73 3 3 0 32.29 2.34 3 3 0 31.54 1.77 3 3 0 33.38 3.88 3 3 0 28.98 1.44 3 3 0 31.78 1.77 3 3 0 29.00 1.82 -4 -3 0 94.33 3.92 -4 -3 0 99.32 4.34 -4 -3 0 92.10 5.59 -4 -3 0 100.47 4.04 -4 -3 0 90.57 3.91 4 3 0 106.47 4.50 4 3 0 93.86 4.05 4 3 0 94.39 5.68 4 3 0 101.72 3.84 4 3 0 104.86 3.94 -5 -3 0 12.52 2.84 -5 -3 0 11.83 1.71 -5 -3 0 9.32 1.92 -5 -3 0 7.44 1.74 -5 -3 0 10.08 1.54 5 3 0 10.39 2.27 5 3 0 10.85 3.09 5 3 0 9.80 1.44 5 3 0 11.29 1.92 5 3 0 10.36 1.59 -6 -3 0 28.00 2.09 -6 -3 0 24.59 3.02 -6 -3 0 28.13 2.29 -6 -3 0 29.60 4.25 -6 -3 0 24.56 2.37 6 3 0 26.94 2.19 6 3 0 27.97 2.52 6 3 0 25.40 1.90 6 3 0 27.34 3.82 -7 -3 0 -2.12 1.82 -7 -3 0 -0.36 2.02 -7 -3 0 2.80 1.13 -7 -3 0 1.52 1.21 7 3 0 1.45 1.57 7 3 0 0.92 3.55 7 3 0 0.86 0.98 -8 -3 0 9.27 2.32 -8 -3 0 11.78 3.23 -8 -3 0 12.44 3.06 -8 -3 0 13.77 2.31 -8 -3 0 16.21 2.88 8 3 0 11.46 1.91 8 3 0 18.60 4.35 -9 -3 0 2.97 1.31 -9 -3 0 0.66 1.36 -9 -3 0 1.63 2.83 -9 -3 0 0.43 2.13 -9 -3 0 1.37 2.09 9 3 0 8.06 4.28 9 3 0 2.59 1.66 -10 -3 0 4.21 2.26 -10 -3 0 2.97 3.04 -10 -3 0 -0.01 2.43 -10 -3 0 2.70 1.54 -10 -3 0 1.76 1.43 -10 -3 0 -0.29 1.10 10 3 0 11.17 7.05 10 3 0 1.91 1.74 -11 -3 0 0.08 3.31 -11 -3 0 -1.52 1.55 -11 -3 0 -1.01 1.60 -11 -3 0 2.09 2.55 -11 -3 0 -0.14 1.22 -11 -3 0 4.01 2.42 11 3 0 1.61 1.94 -12 -3 0 1.30 1.31 -12 -3 0 -2.07 3.26 -12 -3 0 -1.37 1.72 12 3 0 2.59 2.25 -13 -3 0 2.56 1.38 -13 -3 0 -3.32 1.97 13 3 0 3.31 2.34 13 -4 0 5.40 2.70 -13 4 0 -0.66 1.46 -12 4 0 -1.28 1.28 -12 4 0 -2.68 2.08 11 -4 0 2.02 2.22 -11 4 0 -0.62 1.83 -11 4 0 1.48 1.30 10 -4 0 9.78 2.12 -10 4 0 8.48 1.76 -10 4 0 6.86 1.17 -10 4 0 12.20 3.03 -10 4 0 5.99 1.34 9 -4 0 1.16 2.04 -9 4 0 0.48 2.50 -9 4 0 2.90 1.01 -9 4 0 2.55 1.46 -9 4 0 2.73 1.91 8 -4 0 20.99 2.56 8 -4 0 20.67 2.53 -8 4 0 26.43 2.54 -8 4 0 21.91 5.11 -8 4 0 17.97 3.43 -8 4 0 21.30 2.50 -8 4 0 19.21 2.85 -8 4 0 26.95 2.37 7 -4 0 7.03 3.60 7 -4 0 5.59 1.78 7 -4 0 4.40 0.84 -7 4 0 2.60 2.46 -7 4 0 8.95 4.32 6 -4 0 49.08 2.57 6 -4 0 50.81 5.36 6 -4 0 48.50 2.69 -6 4 0 51.30 2.65 -6 4 0 52.52 2.59 -6 4 0 48.31 3.29 5 -4 0 2.36 0.69 5 -4 0 3.98 0.65 5 -4 0 4.49 1.84 5 -4 0 3.01 0.58 5 -4 0 4.36 1.27 5 -4 0 3.04 2.78 -5 4 0 3.34 3.36 -5 4 0 0.88 1.78 -5 4 0 1.83 0.71 -5 4 0 2.82 0.69 4 -4 0 65.71 5.03 4 -4 0 62.36 2.58 4 -4 0 68.55 3.31 4 -4 0 66.12 2.80 4 -4 0 61.71 2.73 4 -4 0 60.02 2.55 -4 4 0 66.44 3.23 -4 4 0 65.31 2.61 -4 4 0 61.88 2.75 -4 4 0 62.19 2.62 -4 4 0 62.41 5.47 -4 4 0 65.76 2.77 3 -4 0 27.60 3.90 3 -4 0 29.59 1.50 3 -4 0 25.33 1.35 3 -4 0 26.54 1.33 3 -4 0 27.55 2.04 -3 4 0 23.69 1.38 -3 4 0 21.01 2.10 -3 4 0 23.73 1.52 -3 4 0 23.34 1.39 -3 4 0 25.43 4.38 -3 4 0 30.12 1.58 2 -4 0 244.39 8.59 2 -4 0 227.75 8.54 2 -4 0 224.17 10.19 2 -4 0 245.45 8.74 2 -4 0 216.34 8.59 2 -4 0 245.69 8.56 -2 4 0 236.64 10.48 -2 4 0 222.59 8.58 -2 4 0 207.26 8.59 -2 4 0 251.75 8.78 -2 4 0 239.84 8.56 -2 4 0 221.66 8.55 -2 4 0 242.82 8.56 1 -4 0 192.42 6.66 1 -4 0 163.46 6.53 1 -4 0 168.46 8.35 1 -4 0 184.04 6.50 1 -4 0 171.30 6.52 1 -4 0 174.73 6.49 -1 4 0 183.10 6.51 -1 4 0 170.80 6.49 -1 4 0 161.03 6.55 -1 4 0 165.67 8.57 -1 4 0 175.30 6.49 -1 4 0 178.77 6.67 -1 4 0 185.57 6.51 0 -4 0 83.17 3.33 0 -4 0 80.19 5.52 0 -4 0 85.40 3.26 0 -4 0 84.68 3.31 0 -4 0 83.65 3.24 0 -4 0 82.59 3.24 0 4 0 85.20 3.26 0 4 0 78.18 3.35 0 4 0 84.91 5.96 0 4 0 85.87 3.27 0 4 0 83.33 3.35 0 4 0 82.29 3.29 -1 -4 0 20.50 1.36 -1 -4 0 17.93 1.16 -1 -4 0 18.93 1.40 -1 -4 0 16.08 1.33 -1 -4 0 20.09 3.15 -1 -4 0 15.51 1.17 -1 -4 0 21.34 1.41 1 4 0 17.12 1.44 1 4 0 19.63 1.33 1 4 0 20.31 1.42 1 4 0 22.98 3.32 1 4 0 15.06 1.18 1 4 0 17.21 1.23 -2 -4 0 21.89 1.46 -2 -4 0 21.23 1.41 -2 -4 0 19.04 1.47 -2 -4 0 18.12 1.19 -2 -4 0 21.15 1.41 -2 -4 0 18.91 1.17 -2 -4 0 23.36 5.22 2 4 0 16.92 1.20 2 4 0 19.57 1.44 2 4 0 22.94 1.54 2 4 0 18.07 1.23 2 4 0 17.99 2.11 -3 -4 0 56.37 4.88 -3 -4 0 53.25 2.16 -3 -4 0 49.26 2.40 -3 -4 0 49.05 2.35 -3 -4 0 52.65 2.47 -3 -4 0 51.54 2.32 -3 -4 0 54.98 2.17 3 4 0 55.18 4.96 3 4 0 52.89 2.44 3 4 0 52.63 2.20 3 4 0 50.77 2.17 3 4 0 51.71 2.49 3 4 0 53.91 2.99 -4 -4 0 39.49 2.16 -4 -4 0 43.07 1.87 -4 -4 0 40.04 2.32 -4 -4 0 41.76 1.86 -4 -4 0 39.85 4.86 -4 -4 0 41.58 2.23 4 4 0 41.79 1.92 4 4 0 42.19 2.13 4 4 0 44.63 2.40 4 4 0 37.77 4.92 4 4 0 41.61 3.19 4 4 0 38.30 1.87 4 4 0 43.67 2.33 -5 -4 0 40.94 2.52 -5 -4 0 32.79 5.00 -5 -4 0 41.33 2.34 -5 -4 0 45.09 3.04 -5 -4 0 40.08 2.40 5 4 0 40.38 5.40 5 4 0 42.00 2.25 5 4 0 43.96 3.64 5 4 0 43.13 2.43 -6 -4 0 2.65 1.16 -6 -4 0 3.11 1.00 -6 -4 0 -0.64 1.63 -6 -4 0 5.26 3.53 -6 -4 0 2.28 2.34 6 4 0 1.23 1.53 6 4 0 0.55 0.92 6 4 0 0.68 4.02 6 4 0 1.24 3.13 -7 -4 0 19.38 2.61 -7 -4 0 13.07 2.17 -7 -4 0 12.72 2.50 -7 -4 0 18.64 2.32 -7 -4 0 16.35 3.50 7 4 0 13.40 2.12 7 4 0 14.61 2.54 7 4 0 10.37 4.85 -8 -4 0 2.82 1.29 -8 -4 0 2.15 1.42 -8 -4 0 -2.12 2.08 -8 -4 0 3.08 2.77 8 4 0 1.39 1.84 8 4 0 4.19 4.72 8 4 0 1.19 1.40 -9 -4 0 8.10 1.86 -9 -4 0 7.16 1.41 -9 -4 0 11.75 2.66 -9 -4 0 10.74 2.51 -9 -4 0 11.45 2.87 9 4 0 13.07 2.07 -10 -4 0 0.47 2.37 -10 -4 0 -0.67 1.55 -10 -4 0 -1.03 2.80 -10 -4 0 0.27 1.43 -10 -4 0 2.60 2.28 10 4 0 9.35 5.23 10 4 0 2.31 1.83 -11 -4 0 2.15 1.31 -11 -4 0 0.87 1.59 -11 -4 0 3.71 2.88 11 4 0 4.34 2.00 -12 -4 0 2.83 1.39 -12 -4 0 4.55 2.69 12 4 0 2.80 2.24 13 -5 0 5.81 2.81 -13 5 0 2.36 1.55 12 -5 0 1.98 2.65 -12 5 0 0.62 1.35 -11 5 0 1.96 2.04 -11 5 0 2.59 1.38 -11 5 0 2.68 1.29 10 -5 0 2.47 2.06 10 -5 0 1.34 1.02 -10 5 0 -0.13 1.69 -10 5 0 0.99 1.12 9 -5 0 10.42 2.18 9 -5 0 11.66 4.70 -9 5 0 9.99 5.31 -9 5 0 13.68 2.52 8 -5 0 4.98 4.56 8 -5 0 3.48 2.07 -8 5 0 1.55 5.25 -8 5 0 5.28 1.46 -8 5 0 1.34 2.79 -8 5 0 4.07 1.06 7 -5 0 23.88 2.34 7 -5 0 26.21 2.46 7 -5 0 23.85 4.77 -7 5 0 30.87 2.53 -7 5 0 28.72 2.34 -7 5 0 31.29 5.80 -7 5 0 22.76 3.40 6 -5 0 3.62 0.75 6 -5 0 4.40 0.91 6 -5 0 7.96 2.46 6 -5 0 6.64 1.66 6 -5 0 7.14 1.25 6 -5 0 9.54 3.99 -6 5 0 5.51 4.57 -6 5 0 2.80 0.96 -6 5 0 4.96 0.93 5 -5 0 33.28 5.09 5 -5 0 27.18 1.66 5 -5 0 30.07 2.04 5 -5 0 31.84 2.88 5 -5 0 29.47 1.96 5 -5 0 28.13 1.58 -5 5 0 27.23 2.81 -5 5 0 32.06 2.04 -5 5 0 28.43 1.72 -5 5 0 34.51 4.85 -5 5 0 32.39 1.98 -5 5 0 29.33 1.74 4 -5 0 71.22 3.12 4 -5 0 71.92 3.16 4 -5 0 74.23 2.97 4 -5 0 68.23 5.82 4 -5 0 71.97 2.93 4 -5 0 75.74 3.71 -4 5 0 75.00 3.01 -4 5 0 72.94 3.11 -4 5 0 75.88 3.00 -4 5 0 75.56 6.57 -4 5 0 68.62 3.15 -4 5 0 73.16 3.69 3 -5 0 122.21 4.81 3 -5 0 130.25 4.83 3 -5 0 119.78 4.91 3 -5 0 135.55 5.21 3 -5 0 131.12 7.26 -3 5 0 116.85 4.95 -3 5 0 135.15 4.87 -3 5 0 131.46 4.85 -3 5 0 122.44 7.80 -3 5 0 122.28 4.91 -3 5 0 134.20 5.25 2 -5 0 137.98 5.18 2 -5 0 132.21 7.19 2 -5 0 126.19 4.92 2 -5 0 132.73 5.00 2 -5 0 136.20 4.95 2 -5 0 126.82 5.00 -2 5 0 141.44 5.26 -2 5 0 133.49 4.97 -2 5 0 136.37 7.75 -2 5 0 124.29 4.94 -2 5 0 133.94 4.96 -2 5 0 125.12 4.96 -2 5 0 117.08 5.01 1 -5 0 15.02 2.93 1 -5 0 8.24 1.47 1 -5 0 6.83 1.07 -1 5 0 5.74 0.77 -1 5 0 8.92 1.06 -1 5 0 9.09 3.32 0 -5 0 29.69 1.59 0 -5 0 30.05 4.41 0 -5 0 31.62 1.57 0 -5 0 32.83 1.76 0 -5 0 31.70 1.72 0 -5 0 31.17 1.56 0 5 0 31.23 1.61 0 5 0 32.02 1.60 0 5 0 31.85 1.80 0 5 0 31.20 1.68 0 5 0 34.56 5.28 0 5 0 32.25 1.77 -1 -5 0 0.78 0.60 -1 -5 0 1.51 0.46 -1 -5 0 -0.16 0.61 -1 -5 0 3.00 2.69 -1 -5 0 -0.33 0.84 1 5 0 1.52 0.66 1 5 0 -0.55 0.64 1 5 0 0.94 0.49 1 5 0 -0.60 3.04 1 5 0 1.68 0.55 -2 -5 0 118.94 7.01 -2 -5 0 126.82 4.50 -2 -5 0 106.00 4.57 -2 -5 0 118.14 4.59 -2 -5 0 117.50 4.48 -2 -5 0 123.21 4.64 -2 -5 0 103.92 4.58 2 5 0 119.28 4.61 2 5 0 124.24 4.51 2 5 0 120.83 4.50 2 5 0 121.51 5.06 2 5 0 114.62 4.61 -3 -5 0 14.23 1.52 -3 -5 0 13.27 1.55 -3 -5 0 10.65 1.19 -3 -5 0 8.31 1.59 -3 -5 0 12.43 1.18 -3 -5 0 12.87 3.40 3 5 0 12.36 2.10 3 5 0 11.91 1.73 3 5 0 9.44 1.25 3 5 0 11.12 1.61 3 5 0 12.42 3.77 3 5 0 8.69 1.20 -4 -5 0 49.05 5.67 -4 -5 0 51.83 2.25 -4 -5 0 52.04 2.67 -4 -5 0 52.72 2.25 -4 -5 0 50.48 2.49 -4 -5 0 48.52 2.60 -4 -5 0 50.57 2.58 4 5 0 48.28 2.26 4 5 0 47.88 2.74 4 5 0 50.61 2.31 4 5 0 52.66 2.70 4 5 0 53.89 5.98 4 5 0 54.04 3.59 -5 -5 0 2.88 3.76 -5 -5 0 3.04 0.80 -5 -5 0 4.18 1.10 -5 -5 0 2.61 0.68 -5 -5 0 3.51 0.80 5 5 0 2.77 2.80 5 5 0 1.09 4.04 5 5 0 2.11 0.80 5 5 0 1.88 0.94 5 5 0 1.98 0.90 5 5 0 4.21 1.53 -6 -5 0 14.35 2.47 -6 -5 0 22.83 2.45 -6 -5 0 20.41 2.27 -6 -5 0 20.85 4.51 6 5 0 18.60 2.23 6 5 0 20.40 5.01 6 5 0 16.52 2.51 6 5 0 18.19 4.69 -7 -5 0 1.79 1.42 -7 -5 0 2.92 1.25 -7 -5 0 -0.91 4.08 7 5 0 0.43 4.35 7 5 0 7.86 5.18 7 5 0 -0.06 1.15 7 5 0 -0.48 1.89 -8 -5 0 6.30 1.31 -8 -5 0 8.26 1.90 -8 -5 0 8.72 4.41 8 5 0 7.60 1.26 8 5 0 12.79 1.97 -9 -5 0 1.93 1.50 9 5 0 4.53 1.91 -10 -5 0 4.80 2.53 -10 -5 0 0.63 1.48 -10 -5 0 3.62 2.21 -10 -5 0 1.68 1.68 10 5 0 2.77 2.02 -11 -5 0 6.21 2.90 11 5 0 5.04 2.38 -12 -5 0 5.38 3.16 -12 -5 0 1.60 1.49 12 5 0 5.29 2.31 13 -6 0 3.78 2.75 -13 6 0 0.16 1.55 12 -6 0 4.27 2.51 -12 6 0 -1.82 2.23 -12 6 0 2.80 1.47 -12 6 0 -1.08 1.41 11 -6 0 3.00 2.39 -11 6 0 -1.73 1.94 -11 6 0 -0.52 1.34 10 -6 0 5.61 2.30 10 -6 0 3.23 1.17 -10 6 0 1.72 1.23 -10 6 0 7.77 6.39 -10 6 0 3.38 1.83 9 -6 0 2.37 0.99 9 -6 0 2.91 2.03 9 -6 0 -5.70 5.00 -9 6 0 3.02 1.56 -9 6 0 2.62 1.09 -9 6 0 1.00 5.75 8 -6 0 16.37 2.45 8 -6 0 24.70 5.43 8 -6 0 18.79 2.55 -8 6 0 26.43 6.41 -8 6 0 17.58 4.24 -8 6 0 22.87 2.76 -8 6 0 21.13 2.52 7 -6 0 5.17 2.09 7 -6 0 10.15 4.85 7 -6 0 3.38 1.07 7 -6 0 4.55 1.03 -7 6 0 4.18 1.11 -7 6 0 5.67 1.43 -7 6 0 1.42 1.18 -7 6 0 1.13 3.05 -7 6 0 -1.56 5.53 6 -6 0 21.98 3.47 6 -6 0 19.14 5.13 6 -6 0 21.38 2.33 6 -6 0 21.49 1.67 6 -6 0 21.70 2.23 -6 6 0 22.15 1.83 -6 6 0 25.19 2.21 -6 6 0 25.77 2.45 -6 6 0 21.04 5.94 -6 6 0 18.71 1.90 -6 6 0 16.77 3.35 5 -6 0 22.67 2.10 5 -6 0 23.39 1.68 5 -6 0 25.43 5.49 5 -6 0 23.46 1.58 5 -6 0 22.39 3.11 5 -6 0 23.81 1.98 -5 6 0 22.95 1.74 -5 6 0 24.81 2.01 -5 6 0 21.31 1.75 -5 6 0 25.38 2.17 -5 6 0 18.48 3.00 4 -6 0 21.87 1.75 4 -6 0 21.11 1.44 4 -6 0 18.16 2.61 4 -6 0 21.32 1.56 4 -6 0 25.09 4.40 -4 6 0 21.98 1.75 -4 6 0 16.18 2.52 -4 6 0 22.04 1.89 -4 6 0 20.70 4.75 -4 6 0 20.53 1.60 -4 6 0 20.30 1.62 3 -6 0 21.05 2.22 3 -6 0 25.58 1.74 3 -6 0 23.67 4.15 3 -6 0 25.15 1.52 3 -6 0 22.27 1.55 -3 6 0 25.06 1.85 -3 6 0 23.52 1.69 -3 6 0 21.61 4.53 -3 6 0 20.70 1.61 -3 6 0 24.98 1.61 -3 6 0 20.93 1.61 2 -6 0 6.58 1.78 2 -6 0 8.49 3.27 2 -6 0 8.50 1.27 2 -6 0 10.66 1.50 2 -6 0 10.48 1.24 -2 6 0 6.99 4.15 1 -6 0 50.17 2.16 1 -6 0 47.43 2.30 1 -6 0 49.65 5.67 1 -6 0 46.79 2.33 1 -6 0 48.01 2.51 1 -6 0 50.11 2.19 -1 6 0 46.29 2.21 -1 6 0 45.10 2.39 -1 6 0 48.09 2.22 -1 6 0 43.04 2.13 -1 6 0 50.04 2.43 -1 6 0 52.61 6.53 -1 6 0 46.60 2.21 0 -6 0 52.26 2.27 0 -6 0 50.02 2.39 0 -6 0 52.68 5.71 0 -6 0 49.97 2.40 0 -6 0 51.07 2.27 0 -6 0 50.28 2.25 0 6 0 52.49 2.46 0 6 0 50.82 2.35 0 6 0 58.76 6.70 0 6 0 47.22 2.50 0 6 0 49.60 2.31 0 6 0 49.77 2.35 -1 -6 0 43.68 5.36 -1 -6 0 37.73 2.19 -1 -6 0 40.07 1.93 -1 -6 0 40.01 1.94 -1 -6 0 39.62 2.15 -1 -6 0 39.00 2.03 -1 -6 0 40.39 2.18 1 6 0 40.13 2.00 1 6 0 39.25 2.07 1 6 0 37.58 2.19 1 6 0 39.88 6.42 1 6 0 38.63 1.97 1 6 0 39.27 2.13 -2 -6 0 2.67 0.74 -2 -6 0 4.82 3.25 -2 -6 0 1.83 0.58 -2 -6 0 0.71 1.08 -2 -6 0 1.40 0.76 -2 -6 0 2.01 0.72 2 6 0 0.97 0.82 2 6 0 2.67 1.84 2 6 0 6.75 4.03 2 6 0 1.67 0.69 2 6 0 1.96 0.85 2 6 0 0.26 0.77 -3 -6 0 54.96 2.87 -3 -6 0 52.29 7.52 -3 -6 0 60.31 2.89 -3 -6 0 61.47 2.59 -3 -6 0 60.39 2.80 -3 -6 0 60.36 2.59 -3 -6 0 54.86 2.81 3 6 0 63.04 3.77 3 6 0 57.75 2.60 3 6 0 60.66 2.91 3 6 0 56.46 2.93 3 6 0 62.55 2.64 -4 -6 0 3.83 0.89 -4 -6 0 3.52 1.45 -4 -6 0 5.15 0.89 -4 -6 0 2.58 4.03 4 6 0 5.01 2.49 4 6 0 2.98 0.89 4 6 0 3.38 0.96 4 6 0 4.00 4.39 4 6 0 4.38 1.43 4 6 0 3.37 0.98 -5 -6 0 28.02 2.50 -5 -6 0 23.09 1.73 -5 -6 0 27.04 2.39 -5 -6 0 21.46 2.43 -5 -6 0 27.14 1.75 -5 -6 0 27.69 2.23 -5 -6 0 28.74 5.00 5 6 0 24.72 2.28 5 6 0 22.27 2.62 5 6 0 25.25 5.49 5 6 0 24.04 4.39 5 6 0 21.76 1.73 -6 -6 0 2.24 1.41 -6 -6 0 -0.14 0.96 -6 -6 0 1.33 0.95 -6 -6 0 -0.44 4.60 -6 -6 0 -1.47 1.86 -6 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1.74 7 -7 0 15.98 3.50 7 -7 0 11.21 1.83 7 -7 0 10.95 2.49 7 -7 0 11.95 2.49 7 -7 0 18.11 5.54 -7 7 0 12.97 1.96 -7 7 0 15.41 2.33 -7 7 0 12.82 6.60 -7 7 0 10.66 2.03 -7 7 0 12.68 3.26 6 -7 0 13.84 2.33 6 -7 0 16.42 3.12 6 -7 0 10.95 1.78 6 -7 0 13.30 2.26 6 -7 0 14.23 1.68 6 -7 0 7.89 5.31 -6 7 0 13.69 3.13 -6 7 0 18.36 2.24 -6 7 0 14.88 6.32 -6 7 0 10.85 1.94 -6 7 0 18.45 2.61 -6 7 0 13.39 1.89 5 -7 0 12.98 5.10 5 -7 0 13.32 1.58 5 -7 0 12.88 2.19 5 -7 0 9.52 1.70 5 -7 0 11.93 2.80 -5 7 0 13.21 6.13 -5 7 0 14.55 2.04 -5 7 0 15.34 2.28 -5 7 0 9.69 1.81 4 -7 0 47.84 2.27 4 -7 0 47.69 2.54 4 -7 0 43.66 3.44 4 -7 0 51.16 7.03 4 -7 0 43.92 2.53 -4 7 0 59.30 8.42 -4 7 0 47.14 2.44 -4 7 0 42.21 3.32 -4 7 0 45.73 2.50 -4 7 0 48.18 2.43 -4 7 0 42.33 2.69 3 -7 0 63.59 2.59 3 -7 0 61.47 2.79 3 -7 0 53.35 6.79 3 -7 0 53.01 2.83 3 -7 0 55.78 3.17 -3 7 0 57.06 2.69 -3 7 0 52.87 2.67 -3 7 0 59.71 2.68 -3 7 0 56.12 2.90 -3 7 0 56.83 2.69 -3 7 0 54.20 8.02 2 -7 0 51.32 2.58 2 -7 0 52.88 2.41 2 -7 0 50.85 2.82 2 -7 0 50.69 6.38 2 -7 0 46.81 2.59 2 -7 0 53.00 2.36 -2 7 0 49.93 2.45 -2 7 0 52.40 7.61 -2 7 0 51.85 2.40 -2 7 0 47.98 2.69 -2 7 0 54.70 2.50 -2 7 0 53.04 2.44 1 -7 0 41.78 2.37 1 -7 0 45.63 2.12 1 -7 0 37.40 2.46 1 -7 0 47.45 2.09 1 -7 0 45.40 5.95 1 -7 0 43.18 2.26 -1 7 0 39.88 5.85 -1 7 0 40.11 2.17 -1 7 0 37.75 2.18 -1 7 0 41.79 2.47 -1 7 0 39.61 2.37 -1 7 0 41.64 2.22 -1 7 0 38.67 2.04 0 -7 0 82.32 3.36 0 -7 0 83.61 3.36 0 -7 0 75.38 3.53 0 -7 0 78.95 3.53 0 -7 0 78.03 7.09 0 -7 0 87.20 3.40 0 7 0 76.57 3.63 0 7 0 82.25 3.57 0 7 0 87.38 3.46 0 7 0 84.13 3.43 0 7 0 86.02 8.10 0 7 0 82.59 3.46 -1 -7 0 1.77 0.84 -1 -7 0 2.81 3.88 -1 -7 0 0.49 1.04 1 7 0 1.32 0.88 1 7 0 -0.48 4.38 1 7 0 -0.43 0.88 1 7 0 -1.03 0.89 1 7 0 0.56 0.69 -2 -7 0 51.74 2.75 -2 -7 0 52.50 2.66 -2 -7 0 49.07 2.80 -2 -7 0 54.35 2.49 -2 -7 0 52.28 2.72 -2 -7 0 56.81 2.49 -2 -7 0 55.32 6.51 2 7 0 51.14 2.75 2 7 0 52.87 3.61 2 7 0 53.42 2.71 2 7 0 55.91 2.56 2 7 0 61.34 7.52 2 7 0 53.88 2.53 -3 -7 0 12.33 1.60 -3 -7 0 16.55 1.62 -3 -7 0 17.32 2.03 -3 -7 0 12.02 1.93 -3 -7 0 19.14 2.07 -3 -7 0 19.69 2.19 -3 -7 0 13.42 4.72 3 7 0 16.77 2.82 3 7 0 12.89 2.05 3 7 0 11.64 1.62 3 7 0 14.71 2.15 -4 -7 0 26.88 1.96 -4 -7 0 32.88 2.40 -4 -7 0 30.14 2.66 -4 -7 0 32.57 2.49 -4 -7 0 29.16 1.95 -4 -7 0 25.41 2.72 -4 -7 0 33.67 5.85 4 7 0 30.63 2.56 4 7 0 28.70 2.10 4 7 0 22.00 5.77 4 7 0 27.79 3.99 4 7 0 27.18 2.77 4 7 0 25.51 1.94 -5 -7 0 5.16 1.44 -5 -7 0 0.21 1.79 -5 -7 0 2.79 0.84 -5 -7 0 6.22 4.85 -5 -7 0 2.84 1.05 -5 -7 0 4.07 1.05 5 7 0 2.03 1.08 5 7 0 3.52 1.53 5 7 0 2.75 1.19 5 7 0 2.91 3.72 5 7 0 1.14 1.19 5 7 0 5.94 5.67 -6 -7 0 12.71 2.23 -6 -7 0 15.15 5.40 -6 -7 0 15.56 2.68 -6 -7 0 15.68 2.26 -6 -7 0 15.43 1.71 -6 -7 0 13.31 1.79 -6 -7 0 14.82 2.56 6 7 0 17.16 2.24 6 7 0 11.10 1.72 6 7 0 19.53 6.59 6 7 0 20.04 4.69 6 7 0 14.74 1.99 -7 -7 0 3.48 1.19 -7 -7 0 2.60 5.06 -7 -7 0 3.02 1.51 -7 -7 0 4.13 1.82 7 7 0 2.59 6.48 7 7 0 1.69 1.89 7 7 0 2.32 0.96 7 7 0 8.83 5.26 7 7 0 1.48 1.19 -8 -7 0 0.81 1.31 -8 -7 0 -0.02 1.51 -8 -7 0 0.09 0.83 -8 -7 0 -5.94 5.84 8 7 0 2.05 7.35 8 7 0 1.51 2.00 8 7 0 0.85 1.22 -9 -7 0 7.96 2.34 -9 -7 0 -4.97 6.95 9 7 0 7.42 2.19 10 7 0 4.92 2.39 -11 -7 0 6.91 2.61 11 7 0 4.40 2.43 12 -8 0 2.35 2.74 12 -8 0 2.39 1.47 11 -8 0 2.81 3.54 10 -8 0 1.05 1.32 10 -8 0 5.72 2.33 -10 8 0 1.47 2.09 -10 8 0 -0.35 1.41 9 -8 0 3.19 1.18 9 -8 0 6.23 2.21 9 -8 0 2.19 1.03 9 -8 0 -5.56 7.15 -9 8 0 0.84 1.60 -9 8 0 4.27 1.83 -9 8 0 2.14 1.26 8 -8 0 2.67 0.97 8 -8 0 7.27 2.19 8 -8 0 3.57 1.15 8 -8 0 1.54 6.07 -8 8 0 3.26 1.18 -8 8 0 4.92 1.51 7 -8 0 19.81 1.87 7 -8 0 17.73 2.63 7 -8 0 22.23 3.73 7 -8 0 16.79 1.88 7 -8 0 30.37 6.60 7 -8 0 18.37 2.49 -7 8 0 21.26 2.86 -7 8 0 17.30 3.53 -7 8 0 23.68 7.46 -7 8 0 18.59 2.16 -7 8 0 18.57 2.06 -7 8 0 16.44 2.88 6 -8 0 15.22 3.44 6 -8 0 13.52 2.46 6 -8 0 11.22 1.92 6 -8 0 16.13 6.45 6 -8 0 12.93 1.89 6 -8 0 11.41 2.34 -6 8 0 7.69 3.15 -6 8 0 16.33 2.30 -6 8 0 8.55 1.52 -6 8 0 16.65 2.82 -6 8 0 11.90 2.18 -6 8 0 15.24 7.00 5 -8 0 17.32 1.93 5 -8 0 18.92 2.31 5 -8 0 14.43 3.72 5 -8 0 21.77 6.03 5 -8 0 19.65 1.90 -5 8 0 20.04 2.67 -5 8 0 19.09 7.35 -5 8 0 15.33 3.45 -5 8 0 17.31 2.08 -5 8 0 17.12 2.15 -5 8 0 21.17 2.26 4 -8 0 21.67 3.28 4 -8 0 29.19 1.95 4 -8 0 25.52 2.29 4 -8 0 26.85 2.02 -4 8 0 21.84 7.99 -4 8 0 23.58 2.24 -4 8 0 27.69 2.61 -4 8 0 18.76 3.30 -4 8 0 28.95 2.24 -4 8 0 24.31 2.15 3 -8 0 56.44 3.25 3 -8 0 62.60 3.23 3 -8 0 71.07 7.96 3 -8 0 68.50 3.00 3 -8 0 64.42 3.61 3 -8 0 66.79 2.97 -3 8 0 64.86 3.75 -3 8 0 66.53 3.08 -3 8 0 65.51 3.08 -3 8 0 66.35 3.08 -3 8 0 70.80 3.16 -3 8 0 58.55 3.39 -3 8 0 72.69 9.66 2 -8 0 2.36 1.03 2 -8 0 -0.07 1.77 2 -8 0 4.59 4.38 2 -8 0 1.70 1.17 -2 8 0 2.16 0.84 -2 8 0 2.86 0.96 -2 8 0 -0.05 5.62 -2 8 0 0.25 1.08 -2 8 0 -0.28 1.14 -2 8 0 2.95 1.00 -2 8 0 2.18 1.14 1 -8 0 63.68 3.22 1 -8 0 63.29 3.14 1 -8 0 56.99 7.45 1 -8 0 67.56 2.93 1 -8 0 59.73 3.22 1 -8 0 65.99 2.91 -1 8 0 65.35 2.99 -1 8 0 66.95 3.27 -1 8 0 61.60 2.84 -1 8 0 70.52 3.05 -1 8 0 67.66 8.92 -1 8 0 63.57 3.01 -1 8 0 60.11 3.24 0 -8 0 3.03 1.16 0 -8 0 0.71 1.08 0 -8 0 1.81 0.98 0 -8 0 1.72 0.70 0 -8 0 2.46 0.96 0 -8 0 -1.65 4.06 0 8 0 -0.92 1.06 0 8 0 1.01 0.82 0 8 0 2.01 1.01 0 8 0 2.50 0.92 0 8 0 -2.24 5.24 0 8 0 -0.32 1.05 -1 -8 0 36.40 2.13 -1 -8 0 41.42 6.10 -1 -8 0 37.19 2.45 -1 -8 0 37.62 2.13 -1 -8 0 35.20 2.48 -1 -8 0 32.57 2.19 1 8 0 36.69 2.48 1 8 0 48.57 7.40 1 8 0 34.60 2.36 1 8 0 35.34 2.21 -2 -8 0 2.24 1.45 -2 -8 0 4.98 1.08 -2 -8 0 7.19 4.61 -2 -8 0 4.37 1.08 2 8 0 4.73 2.63 2 8 0 2.69 1.13 2 8 0 2.60 1.14 2 8 0 4.63 1.22 2 8 0 7.26 6.21 -3 -8 0 21.69 2.40 -3 -8 0 21.88 5.84 -3 -8 0 17.61 1.85 -3 -8 0 21.37 2.62 -3 -8 0 14.91 2.14 -3 -8 0 17.75 1.84 -3 -8 0 20.34 2.38 3 8 0 14.19 1.89 3 8 0 12.34 5.70 3 8 0 15.77 2.45 3 8 0 17.37 2.00 3 8 0 19.54 2.34 3 8 0 15.13 3.89 -4 -8 0 1.74 1.16 -4 -8 0 4.31 1.43 -4 -8 0 4.25 5.59 -4 -8 0 0.33 1.72 -4 -8 0 1.65 1.12 -4 -8 0 2.08 1.12 4 8 0 0.09 1.14 4 8 0 1.04 1.47 4 8 0 -0.54 3.21 4 8 0 0.76 1.20 4 8 0 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1.22 1 -4 4 16.32 1.26 1 -4 4 17.00 1.16 1 -4 4 19.97 1.48 1 -4 4 17.52 2.83 1 -4 4 15.13 1.47 -2 4 -4 66.79 2.89 -2 4 -4 69.52 3.08 -2 4 -4 71.94 2.81 -2 4 -4 75.06 3.00 -2 4 -4 72.90 2.81 -2 4 -4 65.46 2.92 -2 4 -4 70.99 5.45 2 -4 4 74.95 5.21 2 -4 4 65.46 2.85 2 -4 4 73.28 2.83 2 -4 4 72.34 2.80 2 -4 4 73.12 2.81 2 -4 4 71.50 2.90 -3 4 -4 74.35 3.21 -3 4 -4 75.94 3.07 -3 4 -4 66.34 2.92 -3 4 -4 77.22 5.52 -3 4 -4 63.98 2.90 -3 4 -4 69.73 2.81 -3 4 -4 69.81 2.81 3 -4 4 76.26 2.90 3 -4 4 70.43 2.93 3 -4 4 71.28 5.14 3 -4 4 71.51 2.81 3 -4 4 67.20 2.87 3 -4 4 73.82 2.84 -4 4 -4 20.59 2.14 -4 4 -4 20.27 1.50 -4 4 -4 24.61 1.63 -4 4 -4 21.85 1.34 -4 4 -4 25.55 3.85 -4 4 -4 21.47 1.32 4 -4 4 21.31 1.78 4 -4 4 21.09 1.39 4 -4 4 20.98 1.46 4 -4 4 22.22 1.61 4 -4 4 20.76 1.30 4 -4 4 21.47 1.49 4 -4 4 23.94 3.56 -5 4 -4 4.57 3.59 -5 4 -4 1.27 0.71 -5 4 -4 1.14 1.81 5 -4 4 0.60 0.74 5 -4 4 3.57 1.34 5 -4 4 1.70 0.86 5 -4 4 1.21 3.19 5 -4 4 0.97 0.65 5 -4 4 0.20 1.17 -6 4 -4 37.48 3.54 -6 4 -4 38.27 5.41 -6 4 -4 38.80 2.13 -6 4 -4 38.48 1.93 -6 4 -4 42.41 2.31 6 -4 4 37.74 2.18 6 -4 4 39.81 2.44 6 -4 4 36.20 1.88 6 -4 4 34.73 6.22 6 -4 4 37.40 2.35 6 -4 4 41.43 2.76 6 -4 4 39.48 1.99 -7 4 -4 -0.30 2.54 -7 4 -4 2.72 4.74 7 -4 4 6.68 4.39 7 -4 4 0.65 1.79 7 -4 4 3.39 2.19 -8 4 -4 20.12 2.37 -8 4 -4 15.11 5.35 -8 4 -4 15.14 2.74 -8 4 -4 13.02 3.16 8 -4 4 13.26 2.41 8 -4 4 14.66 4.99 8 -4 4 16.14 2.51 8 -4 4 20.35 3.32 -9 4 -4 -1.52 4.81 -9 4 -4 4.36 1.51 9 -4 4 1.69 1.98 9 -4 4 -1.43 5.16 9 -4 4 6.81 2.85 -10 4 -4 6.74 1.34 -10 4 -4 9.48 1.85 10 -4 4 10.98 2.43 -11 4 -4 -1.53 2.11 -11 4 -4 3.15 1.37 11 -4 4 3.33 2.28 -12 4 -4 0.16 1.42 12 -4 4 4.70 3.51 12 -4 4 0.96 2.88 -13 4 -4 1.74 1.74 13 -4 4 4.39 2.96 13 3 -4 2.81 2.34 -13 -3 4 5.16 1.54 12 3 -4 3.55 2.06 -12 -3 4 5.48 1.37 11 3 -4 2.72 2.01 -11 -3 4 2.54 2.38 -11 -3 4 1.91 1.20 -11 -3 4 1.11 1.05 -11 -3 4 3.78 3.01 -11 -3 4 4.42 2.54 10 3 -4 12.69 1.90 -10 -3 4 12.92 2.73 -10 -3 4 6.60 1.11 -10 -3 4 7.65 1.54 -10 -3 4 9.84 1.28 9 3 -4 1.64 1.68 -9 -3 4 -0.69 1.94 -9 -3 4 -0.12 2.51 -9 -3 4 -0.94 2.10 -9 -3 4 -0.23 0.90 -9 -3 4 1.72 1.29 -9 -3 4 1.29 1.06 8 3 -4 16.76 2.30 8 3 -4 22.87 4.63 -8 -3 4 16.81 2.74 -8 -3 4 22.97 2.25 -8 -3 4 12.76 2.82 -8 -3 4 15.14 3.41 -8 -3 4 19.59 1.93 7 3 -4 4.08 3.10 7 3 -4 2.85 1.62 -7 -3 4 0.84 0.99 -7 -3 4 1.27 1.82 -7 -3 4 0.97 2.43 6 3 -4 46.94 3.65 6 3 -4 44.15 2.34 -6 -3 4 43.88 2.70 -6 -3 4 44.38 2.35 -6 -3 4 39.87 3.22 -6 -3 4 39.94 2.15 5 3 -4 11.61 1.65 5 3 -4 11.64 1.41 5 3 -4 10.56 2.62 -5 -3 4 7.43 1.22 -5 -3 4 9.99 1.88 -5 -3 4 9.23 1.75 4 3 -4 9.41 1.22 4 3 -4 8.03 2.29 4 3 -4 9.14 2.23 4 3 -4 10.28 1.35 -4 -3 4 6.32 1.50 -4 -3 4 9.30 1.59 -4 -3 4 7.23 1.04 -4 -3 4 9.07 2.34 3 3 -4 98.90 4.09 3 3 -4 91.11 3.50 3 3 -4 90.44 3.66 3 3 -4 99.90 3.63 3 3 -4 86.22 5.08 -3 -3 4 98.77 4.02 -3 -3 4 97.57 3.57 -3 -3 4 81.89 3.64 -3 -3 4 93.11 5.15 2 3 -4 51.67 2.12 2 3 -4 53.64 2.30 2 3 -4 46.98 4.10 2 3 -4 51.10 2.13 2 3 -4 53.68 2.73 -2 -3 4 53.66 2.14 -2 -3 4 52.84 2.71 -2 -3 4 54.12 2.14 -2 -3 4 55.28 4.21 -2 -3 4 50.78 2.28 -2 -3 4 53.26 2.12 1 3 -4 16.15 1.12 1 3 -4 15.46 1.17 -1 -3 4 14.05 1.05 -1 -3 4 15.85 1.12 -1 -3 4 14.71 1.17 -1 -3 4 16.79 2.89 -1 -3 4 18.72 1.49 0 3 -4 33.32 1.50 0 3 -4 38.37 1.93 0 3 -4 35.02 1.87 0 3 -4 27.73 4.52 0 3 -4 33.63 1.65 0 3 -4 34.09 1.62 0 -3 4 25.48 4.21 0 -3 4 38.00 1.72 0 -3 4 34.91 1.64 0 -3 4 31.22 1.91 0 -3 4 32.37 1.49 0 -3 4 33.67 1.66 0 -3 4 30.82 2.20 -1 3 -4 59.61 2.46 -1 3 -4 61.78 2.31 -1 3 -4 60.02 2.58 -1 3 -4 54.82 5.17 -1 3 -4 59.95 2.46 -1 3 -4 59.71 2.69 1 -3 4 61.07 2.47 1 -3 4 59.67 2.54 1 -3 4 60.27 2.45 1 -3 4 60.05 2.36 1 -3 4 61.37 2.63 1 -3 4 59.73 2.70 1 -3 4 60.50 2.30 1 -3 4 59.26 4.78 -2 3 -4 0.86 0.54 -2 3 -4 0.58 0.56 -2 3 -4 1.44 2.53 -2 3 -4 0.94 0.44 -2 3 -4 -0.32 0.78 2 -3 4 6.37 2.45 2 -3 4 0.64 0.57 2 -3 4 0.37 0.54 2 -3 4 -0.30 0.71 -3 3 -4 40.88 1.88 -3 3 -4 42.47 1.81 -3 3 -4 39.05 1.99 -3 3 -4 49.22 4.53 -3 3 -4 43.35 1.83 3 -3 4 44.48 4.08 3 -3 4 43.65 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40.35 2.03 -1 4 -5 43.66 1.91 -1 4 -5 43.06 1.91 -1 4 -5 45.57 4.87 1 -4 5 44.96 2.12 1 -4 5 45.55 4.51 1 -4 5 44.48 1.93 1 -4 5 42.58 2.14 1 -4 5 43.83 1.75 1 -4 5 45.21 1.92 1 -4 5 43.36 1.98 -2 4 -5 18.85 1.32 -2 4 -5 15.43 1.12 -2 4 -5 16.56 1.54 -2 4 -5 16.78 3.29 -2 4 -5 17.24 1.14 2 -4 5 16.46 1.29 2 -4 5 13.44 1.13 2 -4 5 15.25 1.12 2 -4 5 14.80 1.30 2 -4 5 14.32 2.96 2 -4 5 13.04 1.08 -3 4 -5 79.09 3.36 -3 4 -5 83.35 3.28 -3 4 -5 77.22 6.00 -3 4 -5 75.83 3.00 -3 4 -5 70.92 3.08 -3 4 -5 76.55 3.12 -3 4 -5 76.01 2.99 3 -4 5 75.46 3.00 3 -4 5 76.60 2.99 3 -4 5 72.38 3.09 3 -4 5 70.93 3.03 3 -4 5 72.51 5.34 3 -4 5 78.20 3.04 -4 4 -5 19.06 1.33 -4 4 -5 20.18 1.50 -4 4 -5 19.05 3.70 -4 4 -5 19.30 2.09 -4 4 -5 19.26 1.30 4 -4 5 16.72 1.82 4 -4 5 19.43 1.44 4 -4 5 20.16 3.48 4 -4 5 18.00 1.26 4 -4 5 18.55 1.42 4 -4 5 20.83 1.60 4 -4 5 17.13 1.32 -5 4 -5 58.62 2.66 -5 4 -5 60.01 3.21 -5 4 -5 60.23 6.36 -5 4 -5 54.35 2.41 -5 4 -5 52.94 2.42 -5 4 -5 50.77 2.51 5 -4 5 58.92 2.65 5 -4 5 55.20 2.51 5 -4 5 52.58 2.38 5 -4 5 58.59 2.94 5 -4 5 52.90 5.73 5 -4 5 60.04 2.69 5 -4 5 56.29 2.45 -6 4 -5 0.93 0.83 -6 4 -5 2.07 0.84 -6 4 -5 3.49 4.31 6 -4 5 1.27 0.86 6 -4 5 -0.41 1.52 6 -4 5 1.77 4.13 6 -4 5 2.79 1.89 6 -4 5 1.38 0.77 6 -4 5 1.31 1.05 6 -4 5 1.18 0.60 -7 4 -5 20.39 2.59 -7 4 -5 25.92 2.27 -7 4 -5 18.69 3.12 -7 4 -5 18.82 5.34 7 -4 5 17.68 5.13 7 -4 5 24.51 2.38 7 -4 5 21.51 2.26 -8 4 -5 1.03 1.21 -8 4 -5 8.93 5.27 -8 4 -5 -1.06 2.77 8 -4 5 0.47 1.40 8 -4 5 6.02 2.95 8 -4 5 -3.68 4.96 8 -4 5 0.65 2.04 -9 4 -5 12.06 2.58 -9 4 -5 -0.95 5.23 -9 4 -5 11.61 2.45 9 -4 5 13.01 5.47 9 -4 5 10.71 2.11 9 -4 5 11.85 2.31 -10 4 -5 2.04 1.78 -10 4 -5 1.34 1.30 10 -4 5 2.72 2.21 11 -4 5 6.88 2.43 11 -4 5 13.05 3.54 -12 4 -5 0.21 1.45 12 -4 5 0.34 2.60 12 -4 5 2.80 3.55 -13 4 -5 0.12 1.68 13 -4 5 4.34 2.90 13 3 -5 4.22 2.35 -13 -3 5 6.48 1.61 12 3 -5 3.08 2.06 -12 -3 5 8.26 2.89 -12 -3 5 4.27 1.35 11 3 -5 8.71 2.08 -11 -3 5 8.97 2.78 -11 -3 5 7.59 2.90 -11 -3 5 4.66 2.32 -11 -3 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32.92 1.47 -3 -3 5 32.56 1.54 -3 -3 5 32.37 1.70 -3 -3 5 31.80 3.64 -3 -3 5 33.36 2.25 -3 -3 5 32.47 1.44 2 3 -5 96.70 3.68 2 3 -5 95.67 3.80 2 3 -5 87.26 5.37 2 3 -5 97.62 3.69 2 3 -5 104.88 4.14 -2 -3 5 100.22 3.70 -2 -3 5 100.20 3.69 -2 -3 5 102.86 4.12 -2 -3 5 87.23 3.80 -2 -3 5 101.53 3.71 -2 -3 5 100.16 5.54 1 3 -5 9.79 1.00 1 3 -5 9.29 0.97 1 3 -5 7.33 0.98 1 3 -5 8.59 0.93 1 3 -5 8.49 1.38 -1 -3 5 10.47 1.34 -1 -3 5 9.37 0.97 -1 -3 5 8.13 1.01 -1 -3 5 12.33 2.70 -1 -3 5 8.04 1.35 -1 -3 5 8.24 0.89 -1 -3 5 11.57 1.27 0 3 -5 55.17 2.30 0 3 -5 56.15 2.21 0 3 -5 59.01 2.53 0 3 -5 55.85 2.29 0 3 -5 53.44 2.50 0 3 -5 51.75 2.58 0 3 -5 55.11 5.02 0 -3 5 55.44 2.41 0 -3 5 56.26 2.30 0 -3 5 56.04 2.30 0 -3 5 56.35 2.20 0 -3 5 54.86 2.51 0 -3 5 57.65 4.72 0 -3 5 54.21 2.65 -1 3 -5 15.84 1.12 -1 3 -5 17.56 3.13 -1 3 -5 14.28 0.88 -1 3 -5 18.69 1.42 -1 3 -5 16.64 1.12 -1 3 -5 12.75 1.57 1 -3 5 12.42 1.53 1 -3 5 13.55 0.90 1 -3 5 15.42 1.13 1 -3 5 18.24 2.81 1 -3 5 15.35 1.14 1 -3 5 14.36 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4.16 4.73 -9 3 -5 2.82 2.57 -9 3 -5 4.77 1.58 9 -3 5 3.16 1.36 9 -3 5 4.39 2.06 -10 3 -5 8.79 3.04 10 -3 5 8.94 2.29 -11 3 -5 -1.12 1.89 -11 3 -5 1.58 1.35 11 -3 5 5.23 3.40 11 -3 5 2.12 2.46 -12 3 -5 1.46 1.56 12 -3 5 5.02 3.49 12 -3 5 3.28 2.75 -13 3 -5 -4.27 2.55 -13 3 -5 -0.49 1.78 -13 -2 5 0.87 1.46 -13 -2 5 -1.41 1.48 12 2 -5 2.39 1.99 -12 -2 5 2.47 1.28 -12 -2 5 -1.09 1.63 -12 -2 5 5.99 2.81 -12 -2 5 7.43 2.94 -12 -2 5 0.20 1.34 11 2 -5 3.41 1.92 -11 -2 5 2.69 1.26 -11 -2 5 -0.16 1.44 -11 -2 5 0.94 1.11 -11 -2 5 3.39 2.83 -11 -2 5 2.94 2.37 -11 -2 5 7.47 2.84 10 2 -5 10.92 1.90 -10 -2 5 6.61 1.19 -10 -2 5 9.69 2.91 -10 -2 5 7.09 2.15 -10 -2 5 10.18 2.65 -10 -2 5 4.50 1.06 -10 -2 5 5.52 1.39 9 2 -5 6.10 1.75 9 2 -5 5.65 2.03 -9 -2 5 6.01 1.13 -9 -2 5 2.64 1.00 -9 -2 5 3.67 2.74 -9 -2 5 4.01 2.41 -9 -2 5 1.54 2.04 -9 -2 5 4.06 1.26 8 2 -5 28.57 2.32 8 2 -5 29.71 2.56 -8 -2 5 26.38 3.72 -8 -2 5 28.90 2.87 -8 -2 5 29.77 2.85 -8 -2 5 33.46 2.06 -8 -2 5 28.34 3.06 -8 -2 5 32.23 2.32 7 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2.08 -7 5 -10 14.33 2.75 -7 5 -10 13.46 1.83 -7 5 -10 17.00 2.49 7 -5 10 16.10 2.44 7 -5 10 15.81 2.23 7 -5 10 13.86 6.31 7 -5 10 11.56 1.88 7 -5 10 16.33 1.95 -8 5 -10 -0.28 1.84 -8 5 -10 -0.15 1.16 -8 5 -10 -1.54 1.05 -8 5 -10 -1.37 1.18 8 -5 10 -0.78 1.30 8 -5 10 0.85 1.13 8 -5 10 -0.01 1.94 8 -5 10 -0.66 6.60 8 -5 10 -1.23 1.06 -9 5 -10 4.66 1.16 -9 5 -10 4.77 1.88 -9 5 -10 4.07 1.31 -9 5 -10 7.29 1.37 9 -5 10 6.07 1.23 9 -5 10 6.66 1.24 9 -5 10 8.27 2.29 10 -5 10 0.70 2.32 12 4 -10 4.26 2.25 -12 -4 10 0.07 1.55 -12 -4 10 2.29 2.87 -12 -4 10 0.74 1.34 11 4 -10 8.06 2.09 -11 -4 10 4.75 1.35 -11 -4 10 6.10 2.66 -11 -4 10 2.55 1.23 10 4 -10 1.10 1.88 -10 -4 10 0.14 1.41 -10 -4 10 1.37 1.27 -10 -4 10 -0.07 2.09 -10 -4 10 3.88 2.88 -10 -4 10 1.24 2.47 -10 -4 10 -0.05 1.16 9 4 -10 8.09 1.80 -9 -4 10 5.79 1.37 -9 -4 10 7.69 2.09 -9 -4 10 7.06 2.45 -9 -4 10 7.77 1.29 -9 -4 10 7.68 2.72 8 4 -10 1.89 1.74 -8 -4 10 -1.02 1.89 -8 -4 10 1.34 2.61 -8 -4 10 2.17 1.24 -8 -4 10 1.16 1.13 7 4 -10 24.31 2.36 7 4 -10 24.40 4.30 7 4 -10 25.41 2.66 -7 -4 10 27.17 2.38 -7 -4 10 25.73 2.11 6 4 -10 0.60 1.58 6 4 -10 -0.61 3.70 6 4 -10 0.82 1.20 -6 -4 10 -1.45 2.49 -6 -4 10 1.19 1.03 -6 -4 10 -7.55 4.29 5 4 -10 27.06 2.01 5 4 -10 28.47 1.68 5 4 -10 27.64 1.58 5 4 -10 28.29 2.08 5 4 -10 28.97 4.29 -5 -4 10 34.11 5.05 -5 -4 10 28.01 1.66 -5 -4 10 26.60 1.83 -5 -4 10 24.86 4.05 -5 -4 10 29.09 2.10 4 4 -10 12.56 1.21 4 4 -10 12.13 1.27 4 4 -10 14.10 1.39 4 4 -10 13.80 3.58 4 4 -10 15.68 1.66 4 4 -10 13.17 1.52 -4 -4 10 11.68 2.48 -4 -4 10 11.28 2.04 -4 -4 10 13.05 1.27 -4 -4 10 12.32 1.25 -4 -4 10 15.56 1.76 -4 -4 10 14.91 4.04 -4 -4 10 14.55 1.38 3 4 -10 45.21 2.34 3 4 -10 45.05 5.53 3 4 -10 43.17 2.08 3 4 -10 47.97 2.13 3 4 -10 44.50 2.15 3 4 -10 47.91 2.07 -3 -4 10 46.34 2.09 -3 -4 10 48.33 2.92 -3 -4 10 44.66 2.09 -3 -4 10 43.17 2.39 -3 -4 10 45.31 5.98 -3 -4 10 47.03 2.08 -3 -4 10 44.54 2.55 2 4 -10 17.23 1.38 2 4 -10 20.42 1.35 2 4 -10 21.06 1.37 2 4 -10 20.63 1.69 2 4 -10 17.57 1.35 -2 -4 10 19.43 1.75 -2 -4 10 19.36 1.37 -2 -4 10 19.37 1.36 -2 -4 10 20.65 2.15 -2 -4 10 20.24 1.33 -2 -4 10 20.01 1.95 -2 -4 10 25.24 4.25 1 4 -10 53.82 2.39 1 4 -10 53.08 2.41 1 4 -10 59.00 6.20 1 4 -10 53.39 3.02 1 4 -10 57.11 2.67 1 4 -10 55.95 2.32 -1 -4 10 56.49 2.40 -1 -4 10 58.22 5.88 -1 -4 10 56.23 2.65 -1 -4 10 58.14 2.34 -1 -4 10 50.05 2.68 -1 -4 10 60.04 2.90 -1 -4 10 55.00 2.40 0 4 -10 46.93 2.17 0 4 -10 49.56 6.02 0 4 -10 47.74 2.07 0 4 -10 46.20 2.16 0 4 -10 47.49 2.70 0 4 -10 50.20 2.51 0 -4 10 48.61 2.16 0 -4 10 45.30 2.44 0 -4 10 59.48 5.74 0 -4 10 47.11 2.07 0 -4 10 51.26 2.18 -1 4 -10 4.32 0.61 -1 4 -10 3.84 1.10 -1 4 -10 3.71 1.09 -1 4 -10 4.30 0.79 -1 4 -10 2.89 0.59 -1 4 -10 4.17 3.92 -1 4 -10 4.12 0.77 1 -4 10 4.28 0.77 1 -4 10 7.43 3.65 1 -4 10 3.93 0.63 1 -4 10 4.73 0.91 1 -4 10 4.77 0.78 -2 4 -10 31.02 1.51 -2 4 -10 33.18 2.38 -2 4 -10 30.74 1.83 -2 4 -10 30.98 1.73 -2 4 -10 30.22 1.74 -2 4 -10 31.93 2.18 -2 4 -10 35.60 5.03 2 -4 10 29.95 2.04 2 -4 10 27.82 1.59 2 -4 10 31.45 1.72 2 -4 10 29.99 1.72 2 -4 10 29.72 4.48 -3 4 -10 7.59 1.55 -3 4 -10 11.57 1.83 -3 4 -10 6.79 0.92 -3 4 -10 9.28 4.60 -3 4 -10 7.38 1.33 3 -4 10 8.49 1.29 3 -4 10 9.84 1.66 3 -4 10 7.30 4.35 3 -4 10 7.12 1.29 3 -4 10 5.63 0.79 3 -4 10 8.10 1.17 -4 4 -10 55.52 2.59 -4 4 -10 56.21 2.58 -4 4 -10 53.90 2.82 -4 4 -10 62.53 8.22 -4 4 -10 54.58 2.98 4 -4 10 55.37 2.58 4 -4 10 53.69 2.80 4 -4 10 56.82 2.55 4 -4 10 55.78 7.41 4 -4 10 55.81 2.55 -5 4 -10 1.64 1.01 -5 4 -10 4.19 1.43 -5 4 -10 0.96 0.96 -5 4 -10 1.23 1.08 -5 4 -10 0.38 5.63 5 -4 10 -2.15 5.15 5 -4 10 2.35 1.26 5 -4 10 2.90 2.28 5 -4 10 2.05 1.03 5 -4 10 0.63 1.02 5 -4 10 2.71 1.56 -6 4 -10 20.54 2.48 -6 4 -10 14.04 1.78 -6 4 -10 16.59 2.50 -6 4 -10 16.31 1.96 -6 4 -10 14.76 6.42 6 -4 10 17.58 2.16 6 -4 10 19.40 3.59 6 -4 10 23.07 6.35 6 -4 10 14.10 1.80 6 -4 10 16.65 2.28 6 -4 10 14.81 1.82 -7 4 -10 1.38 1.12 -7 4 -10 1.53 1.18 -7 4 -10 -2.25 6.41 -7 4 -10 3.74 1.73 -7 4 -10 0.55 1.28 7 -4 10 7.33 3.34 7 -4 10 0.40 1.14 7 -4 10 1.37 1.19 7 -4 10 1.19 1.34 7 -4 10 2.55 2.02 7 -4 10 0.84 6.02 -8 4 -10 3.98 1.62 -8 4 -10 3.98 1.24 -8 4 -10 2.81 1.18 -8 4 -10 2.10 1.07 8 -4 10 3.08 1.10 8 -4 10 6.63 1.99 8 -4 10 2.78 1.32 -9 4 -10 1.14 1.87 -9 4 -10 1.45 1.27 -10 4 -10 10.45 9.44 12 3 -10 4.57 2.15 -12 -3 10 5.70 3.00 -12 -3 10 3.00 1.47 -12 -3 10 1.69 1.36 11 3 -10 3.22 2.56 -11 -3 10 -0.99 1.38 -11 -3 10 0.35 1.26 -11 -3 10 0.51 1.15 -11 -3 10 1.59 2.62 -11 -3 10 0.48 2.11 10 3 -10 8.68 1.92 -10 -3 10 8.07 1.39 -10 -3 10 11.41 2.70 -10 -3 10 9.15 2.27 -10 -3 10 10.71 3.04 9 3 -10 1.00 1.85 9 3 -10 1.20 1.60 -9 -3 10 0.27 1.14 -9 -3 10 0.24 1.21 -9 -3 10 -1.54 2.30 -9 -3 10 1.10 2.65 -9 -3 10 -0.19 1.89 -9 -3 10 1.01 1.05 8 3 -10 13.05 1.89 8 3 -10 12.03 2.22 -8 -3 10 12.87 2.16 -8 -3 10 14.15 1.96 -8 -3 10 11.78 2.80 -8 -3 10 14.01 3.06 -8 -3 10 11.52 1.84 7 3 -10 4.89 1.70 7 3 -10 4.36 1.70 7 3 -10 10.87 3.60 -7 -3 10 1.79 2.78 -7 -3 10 5.10 1.12 6 3 -10 15.79 3.74 6 3 -10 16.44 1.81 6 3 -10 16.31 1.85 -6 -3 10 15.78 1.68 -6 -3 10 12.45 3.12 5 3 -10 9.35 1.49 5 3 -10 15.19 3.58 5 3 -10 10.56 1.44 5 3 -10 11.78 1.52 -5 -3 10 11.69 2.29 -5 -3 10 9.82 1.42 -5 -3 10 11.16 4.16 4 3 -10 51.19 2.46 4 3 -10 47.75 2.27 4 3 -10 56.09 2.38 4 3 -10 54.78 2.23 4 3 -10 50.42 5.17 4 3 -10 52.59 2.30 4 3 -10 51.34 2.37 -4 -3 10 52.79 2.25 -4 -3 10 53.45 3.20 -4 -3 10 51.28 5.76 -4 -3 10 52.77 2.30 -4 -3 10 52.50 2.51 -4 -3 10 53.69 2.35 3 3 -10 23.33 1.67 3 3 -10 25.19 1.49 3 3 -10 28.64 3.98 3 3 -10 25.56 1.47 3 3 -10 25.82 1.41 3 3 -10 24.93 1.48 -3 -3 10 24.23 2.41 -3 -3 10 23.21 2.14 -3 -3 10 27.61 4.28 -3 -3 10 25.48 1.45 -3 -3 10 24.23 1.47 -3 -3 10 23.19 1.72 -3 -3 10 26.00 1.42 2 3 -10 51.37 2.39 2 3 -10 52.82 2.36 2 3 -10 58.47 2.35 2 3 -10 53.12 2.34 2 3 -10 58.44 2.59 -2 -3 10 55.87 2.57 -2 -3 10 54.35 2.82 -2 -3 10 55.48 2.40 -2 -3 10 62.50 2.99 -2 -3 10 54.20 2.37 -2 -3 10 59.29 5.73 -2 -3 10 58.52 2.35 1 3 -10 83.47 3.37 1 3 -10 85.24 3.32 1 3 -10 83.03 3.36 1 3 -10 79.21 6.40 1 3 -10 86.04 3.54 1 3 -10 82.70 3.27 -1 -3 10 84.72 3.66 -1 -3 10 87.22 3.37 -1 -3 10 86.32 3.52 -1 -3 10 85.18 3.32 -1 -3 10 85.88 3.37 -1 -3 10 91.58 3.71 -1 -3 10 88.26 6.41 0 3 -10 1.91 0.94 0 3 -10 1.41 0.67 0 3 -10 1.07 0.44 0 3 -10 1.87 0.55 0 3 -10 2.23 3.56 0 3 -10 0.00 1.05 0 3 -10 2.01 0.66 0 -3 10 2.69 0.68 0 -3 10 5.15 3.01 0 -3 10 2.40 0.89 0 -3 10 1.98 0.66 0 -3 10 1.78 0.56 -1 3 -10 109.52 4.12 -1 3 -10 107.35 7.61 -1 3 -10 111.50 4.49 -1 3 -10 106.90 4.21 -1 3 -10 107.98 4.21 -1 3 -10 106.13 4.21 -1 3 -10 117.77 4.49 1 -3 10 103.93 4.36 1 -3 10 109.37 7.34 1 -3 10 106.57 4.20 1 -3 10 111.72 4.21 1 -3 10 105.78 4.14 -2 3 -10 6.86 1.24 -2 3 -10 8.75 1.88 -2 3 -10 9.20 1.06 -2 3 -10 8.09 1.35 -2 3 -10 5.96 4.11 -2 3 -10 6.70 0.89 2 -3 10 11.32 3.99 2 -3 10 7.24 1.22 2 -3 10 7.68 1.17 2 -3 10 6.71 1.22 2 -3 10 8.96 1.66 -3 3 -10 74.76 3.07 -3 3 -10 73.87 2.91 -3 3 -10 68.06 7.62 -3 3 -10 70.59 3.33 -3 3 -10 74.96 3.04 -3 3 -10 73.87 3.17 3 -3 10 75.23 3.04 3 -3 10 70.22 7.06 3 -3 10 70.63 3.22 3 -3 10 75.43 3.04 3 -3 10 68.35 2.98 -4 3 -10 1.61 0.89 -4 3 -10 2.19 1.19 -4 3 -10 1.44 0.85 -4 3 -10 0.49 0.76 -4 3 -10 0.54 0.70 -4 3 -10 -2.00 4.60 4 -3 10 1.42 0.85 4 -3 10 2.09 0.99 4 -3 10 2.47 4.59 4 -3 10 1.30 0.87 -5 3 -10 38.18 2.54 -5 3 -10 38.21 2.24 -5 3 -10 36.74 1.97 -5 3 -10 38.94 2.69 -5 3 -10 40.90 7.05 -5 3 -10 38.62 2.13 5 -3 10 37.01 3.46 5 -3 10 37.08 2.13 5 -3 10 44.26 7.56 5 -3 10 37.86 2.46 -6 3 -10 0.15 1.05 -6 3 -10 -1.02 1.19 -6 3 -10 3.60 1.61 -6 3 -10 0.57 1.06 -6 3 -10 0.67 6.75 6 -3 10 0.56 5.70 6 -3 10 -0.88 1.04 6 -3 10 0.77 1.19 6 -3 10 4.41 2.73 -7 3 -10 5.45 1.16 -7 3 -10 4.86 1.27 -7 3 -10 10.02 6.51 -7 3 -10 6.22 1.38 -7 3 -10 7.20 1.81 7 -3 10 7.38 1.19 7 -3 10 5.74 1.37 -8 3 -10 7.08 7.10 -8 3 -10 2.08 1.76 -8 3 -10 0.28 1.21 -8 3 -10 1.88 1.18 8 -3 10 0.59 1.08 8 -3 10 -0.08 1.27 8 -3 10 -0.12 1.11 -9 3 -10 10.63 8.18 -9 3 -10 5.40 1.35 9 -3 10 4.40 1.39 -10 3 -10 2.38 2.83 -10 3 -10 -6.38 9.30 -10 3 -10 0.44 1.43 -10 3 -10 2.05 2.14 -11 3 -10 -0.51 2.26 -11 3 -10 0.27 1.52 11 -3 10 3.36 1.61 -13 -2 10 2.30 1.56 -13 -2 10 -1.86 1.60 12 2 -10 3.29 2.02 12 2 -10 2.24 2.62 -12 -2 10 0.46 1.35 -12 -2 10 -2.31 1.50 -12 -2 10 3.99 2.99 -12 -2 10 1.02 1.36 11 2 -10 5.13 2.37 -11 -2 10 3.32 1.30 -11 -2 10 8.37 2.96 -11 -2 10 4.89 2.82 -11 -2 10 4.15 1.29 -11 -2 10 5.14 2.26 10 2 -10 2.54 1.73 10 2 -10 1.91 2.04 -10 -2 10 1.69 1.15 -10 -2 10 2.72 2.62 -10 -2 10 1.56 1.65 -10 -2 10 4.83 2.91 -10 -2 10 1.32 1.99 -10 -2 10 0.51 1.23 9 2 -10 8.61 1.73 9 2 -10 8.28 1.92 -9 -2 10 6.26 2.43 -9 -2 10 5.78 2.87 -9 -2 10 6.19 1.98 -9 -2 10 5.89 1.18 -9 -2 10 7.57 1.17 8 2 -10 1.45 1.81 8 2 -10 2.26 1.69 8 2 -10 7.18 3.92 -8 -2 10 1.02 1.93 -8 -2 10 2.36 3.06 -8 -2 10 0.41 2.82 -8 -2 10 1.81 1.15 -8 -2 10 0.64 1.10 7 2 -10 23.71 4.23 7 2 -10 15.76 2.08 7 2 -10 16.53 1.97 -7 -2 10 14.82 2.72 -7 -2 10 15.04 2.91 -7 -2 10 15.44 2.70 -7 -2 10 17.60 1.80 6 2 -10 9.18 1.45 6 2 -10 10.79 3.01 6 2 -10 7.25 4.62 6 2 -10 9.33 1.51 6 2 -10 7.11 3.14 6 2 -10 9.22 1.54 -6 -2 10 7.43 2.51 -6 -2 10 7.96 1.04 5 2 -10 69.52 5.49 5 2 -10 58.96 3.37 5 2 -10 62.74 2.87 5 2 -10 77.89 3.96 5 2 -10 70.39 2.86 -5 -2 10 65.58 2.84 -5 -2 10 64.41 3.77 4 2 -10 54.85 3.08 4 2 -10 47.91 2.22 4 2 -10 48.27 2.18 4 2 -10 46.37 5.20 4 2 -10 51.41 2.12 4 2 -10 47.88 2.20 4 2 -10 48.44 2.20 -4 -2 10 46.50 2.20 -4 -2 10 49.53 2.11 -4 -2 10 48.52 2.17 -4 -2 10 49.39 3.00 3 2 -10 6.69 1.09 3 2 -10 5.77 0.80 3 2 -10 7.97 0.93 3 2 -10 5.51 3.34 3 2 -10 8.36 1.67 3 2 -10 5.32 0.90 3 2 -10 5.90 0.74 -3 -2 10 8.64 3.60 -3 -2 10 6.40 1.06 -3 -2 10 6.19 0.74 -3 -2 10 6.60 1.58 2 2 -10 220.31 8.01 2 2 -10 210.68 8.07 2 2 -10 217.12 8.03 2 2 -10 220.64 7.97 2 2 -10 213.39 8.03 -2 -2 10 229.87 8.32 -2 -2 10 210.14 8.00 -2 -2 10 204.46 10.44 -2 -2 10 218.57 8.08 -2 -2 10 217.48 8.04 -2 -2 10 217.77 8.03 -2 -2 10 223.26 8.26 1 2 -10 3.72 0.72 1 2 -10 1.91 3.43 1 2 -10 3.56 0.69 1 2 -10 5.56 0.87 1 2 -10 4.96 0.62 -1 -2 10 9.56 3.28 -1 -2 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-5 29 4.80 1.81 2 5 -29 -0.85 1.99 2 5 -29 2.98 1.99 -2 -5 29 -0.06 1.62 -2 -5 29 2.67 1.82 -2 -5 29 1.51 1.27 1 5 -29 3.27 2.02 -1 -5 29 1.62 1.21 -1 -5 29 3.94 1.84 -1 -5 29 -0.30 1.61 0 5 -29 3.04 2.01 0 -5 29 1.69 1.82 0 -5 29 0.42 1.17 0 -5 29 -2.19 1.63 -1 5 -29 -0.25 2.03 1 -5 29 -1.67 1.64 1 -5 29 -0.42 1.12 1 -5 29 0.63 1.87 -2 5 -29 5.25 2.08 2 -5 29 2.51 2.02 5 4 -29 0.48 2.03 -5 -4 29 -1.17 1.31 4 4 -29 -3.17 4.67 4 4 -29 3.92 2.00 -4 -4 29 1.54 1.68 -4 -4 29 0.72 1.29 -4 -4 29 3.22 1.73 3 4 -29 1.96 1.94 -3 -4 29 0.18 1.25 -3 -4 29 5.55 4.11 -3 -4 29 0.01 1.62 -3 -4 29 2.63 1.72 2 4 -29 2.25 2.10 2 4 -29 4.10 1.96 -2 -4 29 6.15 3.17 -2 -4 29 1.14 1.21 -2 -4 29 -1.48 1.60 -2 -4 29 2.42 1.76 1 4 -29 5.47 2.03 -1 -4 29 0.64 1.62 -1 -4 29 3.47 1.80 0 4 -29 3.04 1.96 0 -4 29 -0.39 1.11 0 -4 29 -0.07 1.78 0 -4 29 -2.93 1.60 -1 4 -29 3.23 2.01 1 -4 29 -0.10 1.09 1 -4 29 -2.06 1.66 1 -4 29 4.69 1.90 -2 4 -29 1.50 1.99 2 -4 29 1.99 1.96 2 -4 29 -2.53 1.66 2 -4 29 -0.47 1.03 3 -4 29 2.96 2.05 5 3 -29 3.18 1.98 -5 -3 29 0.59 1.34 4 3 -29 4.22 1.96 4 3 -29 6.73 4.93 -4 -3 29 -0.97 1.64 -4 -3 29 2.40 1.73 3 3 -29 3.71 1.96 -3 -3 29 -0.32 1.59 -3 -3 29 2.85 1.75 -3 -3 29 0.53 1.25 2 3 -29 8.04 2.12 2 3 -29 4.20 1.97 -2 -3 29 3.42 1.63 -2 -3 29 6.85 3.07 -2 -3 29 7.37 1.80 1 3 -29 2.29 1.94 1 3 -29 -11.84 22.36 -1 -3 29 0.02 1.13 -1 -3 29 -1.76 1.61 -1 -3 29 3.77 1.79 0 3 -29 4.89 1.96 0 -3 29 5.96 1.86 0 -3 29 7.31 2.81 -1 3 -29 1.54 1.96 1 -3 29 -0.31 1.07 1 -3 29 -2.20 1.59 1 -3 29 2.35 1.86 -2 3 -29 3.46 2.02 2 -3 29 1.30 1.65 2 -3 29 -0.92 1.02 2 -3 29 5.75 1.96 5 2 -29 5.80 2.02 4 2 -29 3.65 1.93 4 2 -29 -0.31 5.60 -4 -2 29 0.62 1.29 -4 -2 29 -0.37 1.70 -4 -2 29 2.76 1.76 -3 -2 29 1.74 1.27 -3 -2 29 2.09 1.63 -3 -2 29 -1.18 1.67 2 2 -29 3.05 1.92 -2 -2 29 -0.47 1.17 -2 -2 29 -1.43 1.64 -2 -2 29 1.06 2.76 -2 -2 29 1.85 1.72 1 2 -29 6.07 1.98 1 2 -29 -14.06 19.13 -1 -2 29 1.91 1.65 -1 -2 29 2.55 1.17 -1 -2 29 4.12 1.79 -1 -2 29 1.70 1.16 0 2 -29 2.03 1.91 0 -2 29 1.62 1.77 1 -2 29 0.39 1.65 1 -2 29 4.17 1.89 1 -2 29 2.77 1.63 -2 2 -29 1.71 1.97 2 -2 29 1.59 1.92 4 1 -29 5.92 1.99 4 1 -29 0.84 2.38 4 1 -29 6.91 5.95 -4 -1 29 0.37 2.07 -4 -1 29 4.06 1.98 3 1 -29 3.64 1.93 -3 -1 29 -1.56 1.64 -3 -1 29 1.52 1.71 2 1 -29 5.58 1.97 -2 -1 29 7.74 1.79 1 1 -29 0.30 1.92 -1 -1 29 -1.40 1.58 -1 -1 29 1.09 1.25 -1 -1 29 1.10 1.74 -1 -1 29 -1.21 1.10 0 1 -29 5.08 1.98 0 -1 29 5.46 1.86 -1 1 -29 1.40 1.91 1 -1 29 2.26 1.84 1 -1 29 -1.28 1.60 -2 1 -29 6.08 2.01 2 -1 29 2.37 1.90 4 0 -29 3.23 1.89 3 0 -29 6.42 1.96 -3 0 29 0.91 2.13 -3 0 29 6.09 2.09 2 0 -29 3.56 1.91 -2 0 29 -0.52 1.22 -2 0 29 1.36 1.73 -2 0 29 -2.43 1.61 1 0 -29 6.00 2.00 -1 0 29 3.41 1.82 -1 0 29 -0.72 1.66 -1 0 29 1.62 1.22 0 0 -29 2.68 1.98 -1 0 -29 6.55 2.00 1 0 29 3.34 1.93 2 -1 -29 5.42 1.95 1 -1 -29 3.15 1.97 -1 1 29 -0.74 2.05 2 6 -30 4.30 2.20 1 6 -30 3.19 2.22 -1 -6 30 -0.30 1.73 0 6 -30 6.26 2.28 0 -6 30 0.28 2.39 3 5 -30 0.40 2.09 2 5 -30 2.94 2.12 -2 -5 30 0.84 1.95 -2 -5 30 2.65 1.33 1 5 -30 3.64 2.13 -1 -5 30 -1.79 1.66 -1 -5 30 0.05 1.25 -1 -5 30 3.31 2.06 0 5 -30 4.31 2.19 0 -5 30 -3.23 1.69 0 -5 30 -0.08 1.21 0 -5 30 1.29 1.93 1 -5 30 4.00 2.01 3 4 -30 5.15 2.12 2 4 -30 4.09 2.09 2 4 -30 2.57 2.09 -2 -4 30 0.76 1.28 -2 -4 30 1.82 2.22 -2 -4 30 2.18 1.84 1 4 -30 3.31 2.07 -1 -4 30 0.40 1.21 -1 -4 30 2.63 1.90 -1 -4 30 -1.51 1.70 0 4 -30 2.65 2.08 0 -4 30 3.78 1.92 0 -4 30 -0.66 1.69 -1 4 -30 -0.51 2.04 1 -4 30 3.28 1.95 3 3 -30 6.02 2.09 2 3 -30 5.28 2.08 2 3 -30 5.15 2.27 -2 -3 30 3.01 2.22 -2 -3 30 -0.55 2.04 1 3 -30 8.51 2.74 1 3 -30 5.15 2.11 -1 -3 30 7.01 2.03 0 3 -30 2.52 2.08 0 -3 30 -0.15 1.86 0 -3 30 -0.43 1.14 0 -3 30 -2.25 1.70 1 -3 30 5.85 2.02 3 2 -30 2.23 2.02 2 2 -30 8.03 2.08 1 2 -30 1.79 2.01 -1 -2 30 2.44 2.01 0 2 -30 5.99 2.09 0 -2 30 -1.72 2.02 0 -2 30 6.54 2.00 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 79844 _olex2_submission_special_instructions 'No special instructions were received' # start Validation Reply Form _vrf_PLAT910_3a ; PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 20 Note RESPONSE: The missing FCF reflections below theta(min) were caused by the high beamstop theta(min) limit set. ; # end Validation Reply Form ####################################################################### # # 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_3b _database_code_depnum_ccdc_archive 'CCDC 2348811' loop_ _audit_author_name _audit_author_address 'Weikang Wu' ;Anhui Normal University China ; _audit_update_record ; 2024-05-29 deposited with the CCDC. 2024-11-12 downloaded from the CCDC. ; _audit_creation_date 2024-04-16 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C60 H87 Er N6 O Si, 0.5(C6 H14)' _chemical_formula_sum 'C63 H94 Er N6 O Si' _chemical_formula_weight 1146.79 _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 0.0033 0.0016 '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' Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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 triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.554(9) _cell_length_b 12.716(12) _cell_length_c 23.25(2) _cell_angle_alpha 103.08(4) _cell_angle_beta 94.75(4) _cell_angle_gamma 94.70(3) _cell_volume 3013(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9682 _cell_measurement_temperature 300 _cell_measurement_theta_max 27.52 _cell_measurement_theta_min 2.87 _shelx_estimated_absorpt_T_max 0.769 _shelx_estimated_absorpt_T_min 0.740 _exptl_absorpt_coefficient_mu 1.456 _exptl_absorpt_correction_T_max 0.770 _exptl_absorpt_correction_T_min 0.740 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.264 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1208 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.19 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1155 _diffrn_reflns_av_unetI/netI 0.0595 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 95245 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.885 _diffrn_ambient_temperature 300 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71076 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 8625 _reflns_number_total 10554 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _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 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 1.587 _refine_diff_density_min -1.591 _refine_diff_density_rms 0.106 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.184 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 951 _refine_ls_number_reflns 10554 _refine_ls_number_restraints 1214 _refine_ls_R_factor_all 0.1006 _refine_ls_R_factor_gt 0.0774 _refine_ls_restrained_S_all 1.153 _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^)+(0.0410P)^2^+16.4104P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1476 _refine_ls_wR_factor_ref 0.1589 _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 C1A-C1B = C1B-C1C = C1C-C1D = C1D-C1E = C1E-C1F 1.52 with sigma of 0.02 C1A-C1C = C1D-C1F 2.53 with sigma of 0.04 C1B-C1D = C1C-C1E 2.54 with sigma of 0.04 O1-C53A \\sim O1-C53 \\sim O1-C56A \\sim O1-C56 with sigma of 0.02 N4-C35 \\sim N4-C35A with sigma of 0.02 C45-C48 \\sim C45-C50 \\sim C48-C50 with sigma of 0.04 C1A-C1B \\sim C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F with sigma of 0.02 C36A-C35A \\sim C36-C35 with sigma of 0.02 C1A-C1C \\sim C1C-C1E \\sim C1B-C1D \\sim C1D-C1F with sigma of 0.04 C49-C45 \\sim C49-C48 \\sim C49-C50 with sigma of 0.02 N5-C36A \\sim N5-C36 \\sim N5-C41 \\sim N5-C41A \\sim N5-C37A \\sim N5-C37 with sigma of 0.02 C41-C40 \\sim C41A-C40A \\sim C40A-C39A \\sim C40-C39 \\sim C39-C38 \\sim C39A-C38A \\sim C38A-C37A ~ C38-C37 with sigma of 0.02 Er1-C57 \\sim Er1-C57A with sigma of 0.02 Si1-C57A \\sim Si1-C57 \\sim Si1-C60A \\sim Si1-C60 \\sim Si1-C58 \\sim Si1-C58A \\sim Si1-C59 \\sim Si1- C59A with sigma of 0.02 N2-C11 \\sim N2-C11A \\sim N2-C15A \\sim N2-C15 with sigma of 0.02 C12-C11 \\sim C12A-C11A \\sim C13-C12 \\sim C13A-C12A \\sim C14-C13 \\sim C14A-C13A \\sim C15A-C14A ~ C15-C14 with sigma of 0.02 N6-C43 \\sim N6-C43A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A O1 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C53A \\sim C54A \\sim C55A \\sim C56A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N4 \\sim N5 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Si1 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C57A \\sim C58A \\sim C59A \\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim N6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 4. Rigid body (RIGU) restrains C1A, C1B, C1C, C1D, C1E, C1F with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Same fragment restrains {Er1, Si1, C57A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04 as in {Er1, Si1, C57, C58, C59, C60} {N2, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N2, C11, C12, C13, C14, C15} {N4, N5, C35A, C36A, C37A, C38A, C39A, C40A, C41A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N4, N5, C35, C36, C37, C38, C39, C40, C41} {O1, C53A, C54A, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04 as in {O1, C53, C54, C55, C56} {N6, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N6, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52} 6. Others Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)= Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=1-FVAR(1) Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)= Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(1) Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)= Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)= Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(2) Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)= Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)= Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(2) Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)= Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)= Sof(H60F)=1-FVAR(3) Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)= Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(3) Sof(C43A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45C)=Sof(H45D)= Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48C)= Sof(H48D)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)= Sof(H51A)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(4) Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)= Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)= Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52A)= Sof(H52B)=FVAR(4) Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)= Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)= Sof(H15D)=1-FVAR(5) Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)= Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(5) Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5) C1F(0.5) H1FA(0.5) H1FB(0.5) H1FC(0.5) Fixed Y: C35A(0.484369) 7.a Riding coordinates: C1F(H1FA,H1FB,H1FC) 7.b Ternary CH refined with riding coordinates: C47(H47), C49(H49), C51(H51), C21(H21), C23(H23), C25(H25), C47A(H47A), C49A(H49A), C51A(H51A) 7.c Secondary CH2 refined with riding coordinates: C57(H57A,H57B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A, H56B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C44(H44A,H44B), C45(H45A, H45B), C46(H46A,H46B), C48(H48A,H48B), C50(H50A,H50B), C52(H52A,H52B), C9(H9A, H9B), C10(H10A,H10B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A, H22B), C24(H24A,H24B), C26(H26A,H26B), C44A(H44C,H44D), C45A(H45C,H45D), C46A(H46C,H46D), C48A(H48C,H48D), C50A(H50C,H50D), C52A(H52C,H52D), C11A(H11C, H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D), C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C, H39D), C40A(H40C,H40D), C41A(H41C,H41D), C53A(H53C,H53D), C54A(H54C,H54D), C55A(H55C,H55D), C56A(H56C,H56D), C57A(H57C,H57D), C1B(H1BA,H1BB), C1C(H1CA, H1CB), C1D(H1DA,H1DB), C1E(H1EA,H1EB) 7.d Me refined with riding coordinates: C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C58A(H58D,H58E, H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F) 7.e Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C30(H30), C31(H31), C32(H32), C33(H33), C42(H42) 7.f Idealised Me refined as rotating group: 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 Er1 Er 0.76741(4) 0.78227(3) 0.25023(2) 0.04453(13) Uani 1 1 d D . . . . Si1 Si 0.7844(3) 0.8153(2) 0.08833(11) 0.0761(9) Uani 1 1 d D U . . . C57 C 0.8418(16) 0.821(2) 0.1638(5) 0.064(3) Uani 0.68(4) 1 d D U P A 1 H57A H 0.877948 0.896028 0.177805 0.077 Uiso 0.68(4) 1 calc R U P A 1 H57B H 0.915194 0.779740 0.159173 0.077 Uiso 0.68(4) 1 calc R U P A 1 C58 C 0.6267(16) 0.863(2) 0.0823(10) 0.098(6) Uani 0.68(4) 1 d D U P A 1 H58A H 0.599324 0.858241 0.041317 0.147 Uiso 0.68(4) 1 calc R U P A 1 H58B H 0.567131 0.817843 0.097832 0.147 Uiso 0.68(4) 1 calc R U P A 1 H58C H 0.630521 0.936415 0.104445 0.147 Uiso 0.68(4) 1 calc R U P A 1 C59 C 0.8885(19) 0.898(2) 0.0512(8) 0.091(5) Uani 0.68(4) 1 d D U P A 1 H59A H 0.852064 0.890620 0.011117 0.137 Uiso 0.68(4) 1 calc R U P A 1 H59B H 0.895677 0.972279 0.072272 0.137 Uiso 0.68(4) 1 calc R U P A 1 H59C H 0.971781 0.872260 0.050863 0.137 Uiso 0.68(4) 1 calc R U P A 1 C60 C 0.782(3) 0.6773(11) 0.0435(9) 0.102(6) Uani 0.68(4) 1 d D U P A 1 H60A H 0.750966 0.674951 0.003159 0.152 Uiso 0.68(4) 1 calc R U P A 1 H60B H 0.866697 0.655395 0.044881 0.152 Uiso 0.68(4) 1 calc R U P A 1 H60C H 0.726399 0.629005 0.058827 0.152 Uiso 0.68(4) 1 calc R U P A 1 O1 O 0.8814(7) 0.6255(5) 0.2430(3) 0.0780(18) Uani 1 1 d D U . . . C53 C 0.992(2) 0.620(2) 0.2101(12) 0.098(3) Uani 0.507(11) 1 d D U P B 1 H53A H 1.043725 0.689550 0.220155 0.117 Uiso 0.507(11) 1 calc R U P B 1 H53B H 0.965398 0.601695 0.167759 0.117 Uiso 0.507(11) 1 calc R U P B 1 C54 C 1.065(2) 0.535(2) 0.2267(13) 0.103(3) Uani 0.507(11) 1 d D U P B 1 H54A H 1.144773 0.566868 0.250100 0.124 Uiso 0.507(11) 1 calc R U P B 1 H54B H 1.082563 0.482966 0.191719 0.124 Uiso 0.507(11) 1 calc R U P B 1 C55 C 0.973(3) 0.4804(19) 0.2646(13) 0.103(4) Uani 0.507(11) 1 d D U P B 1 H55A H 0.922469 0.415902 0.240443 0.124 Uiso 0.507(11) 1 calc R U P B 1 H55B H 1.020126 0.461887 0.297842 0.124 Uiso 0.507(11) 1 calc R U P B 1 C56 C 0.903(3) 0.5567(19) 0.2820(10) 0.091(4) Uani 0.507(11) 1 d D U P B 1 H56A H 0.942216 0.600869 0.319832 0.110 Uiso 0.507(11) 1 calc R U P B 1 H56B H 0.820552 0.524192 0.288716 0.110 Uiso 0.507(11) 1 calc R U P B 1 N1 N 1.0787(7) 0.9241(5) 0.3198(3) 0.0496(17) Uani 1 1 d . . . . . N2 N 1.1920(7) 1.1078(6) 0.2261(3) 0.0650(19) Uani 1 1 d D U . . . C11 C 1.109(3) 1.067(2) 0.1708(8) 0.074(3) Uani 0.52(5) 1 d D U P C 1 H11A H 1.027938 1.097213 0.174629 0.089 Uiso 0.52(5) 1 calc R U P C 1 H11B H 1.093442 0.989055 0.163175 0.089 Uiso 0.52(5) 1 calc R U P C 1 C12 C 1.168(4) 1.0978(18) 0.1187(8) 0.082(4) Uani 0.52(5) 1 d D U P C 1 H12A H 1.109906 1.072211 0.082835 0.098 Uiso 0.52(5) 1 calc R U P C 1 H12B H 1.246923 1.064096 0.112674 0.098 Uiso 0.52(5) 1 calc R U P C 1 C13 C 1.196(3) 1.221(2) 0.1319(10) 0.085(4) Uani 0.52(5) 1 d D U P C 1 H13A H 1.117370 1.254341 0.137181 0.102 Uiso 0.52(5) 1 calc R U P C 1 H13B H 1.234060 1.241754 0.099071 0.102 Uiso 0.52(5) 1 calc R U P C 1 C14 C 1.289(3) 1.257(2) 0.1888(11) 0.084(4) Uani 0.52(5) 1 d D U P C 1 H14A H 1.366311 1.221384 0.184250 0.101 Uiso 0.52(5) 1 calc R U P C 1 H14B H 1.311368 1.334961 0.197815 0.101 Uiso 0.52(5) 1 calc R U P C 1 C15 C 1.219(3) 1.2252(12) 0.2384(9) 0.079(4) Uani 0.52(5) 1 d D U P C 1 H15A H 1.271506 1.251225 0.276033 0.094 Uiso 0.52(5) 1 calc R U P C 1 H15B H 1.139603 1.258579 0.241285 0.094 Uiso 0.52(5) 1 calc R U P C 1 N3 N 0.7377(6) 0.7646(5) 0.3559(3) 0.0426(15) Uani 1 1 d . . . . . N4 N 0.4948(7) 0.5877(5) 0.1721(3) 0.0561(17) Uani 1 1 d D U . . . N5 N 0.6666(11) 0.3555(7) 0.1015(5) 0.101(2) Uani 1 1 d D U . . . C35 C 0.5445(17) 0.4831(10) 0.1640(8) 0.065(3) Uani 0.671(14) 1 d D U P D 1 H35A H 0.474517 0.426934 0.160644 0.078 Uiso 0.671(14) 1 calc R U P D 1 H35B H 0.602601 0.482382 0.198453 0.078 Uiso 0.671(14) 1 calc R U P D 1 C36 C 0.6146(17) 0.4592(10) 0.1086(8) 0.077(3) Uani 0.671(14) 1 d D U P D 1 H36A H 0.555969 0.458210 0.074039 0.092 Uiso 0.671(14) 1 calc R U P D 1 H36B H 0.683359 0.516236 0.111554 0.092 Uiso 0.671(14) 1 calc R U P D 1 C37 C 0.770(2) 0.3508(14) 0.0658(11) 0.127(4) Uani 0.671(14) 1 d D U P D 1 H37A H 0.837696 0.407535 0.084457 0.152 Uiso 0.671(14) 1 calc R U P D 1 H37B H 0.741266 0.362658 0.027253 0.152 Uiso 0.671(14) 1 calc R U P D 1 C38 C 0.824(2) 0.2358(16) 0.0575(11) 0.132(4) Uani 0.671(14) 1 d D U P D 1 H38A H 0.892825 0.231478 0.032340 0.158 Uiso 0.671(14) 1 calc R U P D 1 H38B H 0.855489 0.223935 0.095623 0.158 Uiso 0.671(14) 1 calc R U P D 1 C39 C 0.710(2) 0.1507(15) 0.0283(11) 0.132(4) Uani 0.671(14) 1 d D U P D 1 H39A H 0.671694 0.167755 -0.007343 0.158 Uiso 0.671(14) 1 calc R U P D 1 H39B H 0.738872 0.078798 0.017792 0.158 Uiso 0.671(14) 1 calc R U P D 1 C40 C 0.615(2) 0.1557(14) 0.0747(10) 0.128(4) Uani 0.671(14) 1 d D U P D 1 H40A H 0.656226 0.150158 0.112580 0.154 Uiso 0.671(14) 1 calc R U P D 1 H40B H 0.545008 0.098517 0.061719 0.154 Uiso 0.671(14) 1 calc R U P D 1 C41 C 0.5675(17) 0.2702(12) 0.0786(10) 0.119(4) Uani 0.671(14) 1 d D U P D 1 H41A H 0.533813 0.275253 0.039335 0.142 Uiso 0.671(14) 1 calc R U P D 1 H41B H 0.498606 0.278559 0.103882 0.142 Uiso 0.671(14) 1 calc R U P D 1 N6 N 0.6161(6) 0.9176(5) 0.2532(3) 0.0425(14) Uani 1 1 d D U . . . C43 C 0.6344(15) 1.0358(8) 0.2819(6) 0.0489(19) Uani 0.686(11) 1 d D U P E 1 C44 C 0.6378(15) 1.0463(9) 0.3475(5) 0.060(2) Uani 0.686(11) 1 d D U P E 1 H44A H 0.699876 1.001550 0.359933 0.072 Uiso 0.686(11) 1 calc R U P E 1 H44B H 0.554625 1.020929 0.356974 0.072 Uiso 0.686(11) 1 calc R U P E 1 C45 C 0.7602(13) 1.0801(9) 0.2660(7) 0.061(2) Uani 0.686(11) 1 d D U P E 1 H45A H 0.755292 1.072563 0.223417 0.073 Uiso 0.686(11) 1 calc R U P E 1 H45B H 0.826847 1.037875 0.276925 0.073 Uiso 0.686(11) 1 calc R U P E 1 C46 C 0.5321(13) 1.1037(10) 0.2638(6) 0.058(2) Uani 0.686(11) 1 d D U P E 1 H46A H 0.449547 1.076087 0.272932 0.069 Uiso 0.686(11) 1 calc R U P E 1 H46B H 0.527354 1.097510 0.221308 0.069 Uiso 0.686(11) 1 calc R U P E 1 C47 C 0.6748(17) 1.1686(11) 0.3819(7) 0.069(3) Uani 0.686(11) 1 d D U P E 1 H47 H 0.680503 1.176232 0.424931 0.083 Uiso 0.686(11) 1 calc R U P E 1 C48 C 0.8015(16) 1.2029(12) 0.3628(7) 0.073(3) Uani 0.686(11) 1 d D U P E 1 H48A H 0.831016 1.276086 0.385146 0.087 Uiso 0.686(11) 1 calc R U P E 1 H48B H 0.863515 1.155455 0.372199 0.087 Uiso 0.686(11) 1 calc R U P E 1 C49 C 0.7955(15) 1.1998(9) 0.2975(7) 0.071(3) Uani 0.686(11) 1 d D U P E 1 H49 H 0.877683 1.227558 0.286997 0.086 Uiso 0.686(11) 1 calc R U P E 1 C50 C 0.6899(15) 1.2626(11) 0.2805(7) 0.068(3) Uani 0.686(11) 1 d D U P E 1 H50A H 0.711381 1.338779 0.299820 0.081 Uiso 0.686(11) 1 calc R U P E 1 H50B H 0.683721 1.256082 0.237979 0.081 Uiso 0.686(11) 1 calc R U P E 1 C51 C 0.5626(16) 1.2252(11) 0.2970(7) 0.063(2) Uani 0.686(11) 1 d D U P E 1 H51 H 0.496553 1.268545 0.285481 0.076 Uiso 0.686(11) 1 calc R U P E 1 C52 C 0.5671(15) 1.2272(12) 0.3611(7) 0.069(3) Uani 0.686(11) 1 d D U P E 1 H52A H 0.486443 1.193603 0.368887 0.083 Uiso 0.686(11) 1 calc R U P E 1 H52B H 0.577640 1.302000 0.383733 0.083 Uiso 0.686(11) 1 calc R U P E 1 C1 C 0.9563(8) 0.8755(6) 0.3182(3) 0.051(2) Uani 1 1 d . . . . . C2 C 0.9462(8) 0.8625(6) 0.3758(3) 0.0457(19) Uani 1 1 d . . . . . C3 C 1.0630(8) 0.9065(6) 0.4132(4) 0.050(2) Uani 1 1 d . . . . . C4 C 1.1094(10) 0.9176(7) 0.4721(4) 0.063(2) Uani 1 1 d . . . . . H4 H 1.058752 0.892371 0.498021 0.075 Uiso 1 1 calc R U . . . C5 C 1.2316(11) 0.9664(8) 0.4915(4) 0.071(3) Uani 1 1 d . . . . . H5 H 1.262483 0.975026 0.531139 0.085 Uiso 1 1 calc R U . . . C6 C 1.3088(10) 1.0027(8) 0.4538(5) 0.071(3) Uani 1 1 d . . . . . H6 H 1.391123 1.034364 0.468342 0.085 Uiso 1 1 calc R U . . . C7 C 1.2680(9) 0.9934(7) 0.3958(4) 0.060(2) Uani 1 1 d . . . . . H7 H 1.320681 1.018318 0.370480 0.071 Uiso 1 1 calc R U . . . C8 C 1.1436(8) 0.9449(7) 0.3756(4) 0.051(2) Uani 1 1 d . . . . . C9 C 1.1325(8) 0.9531(7) 0.2697(4) 0.054(2) Uani 1 1 d . . . . . H9A H 1.085188 0.910492 0.233174 0.065 Uiso 1 1 calc R U . . . H9B H 1.220529 0.936277 0.269624 0.065 Uiso 1 1 calc R U . . . C10 C 1.1281(9) 1.0724(7) 0.2719(4) 0.061(2) Uani 1 1 d . . . . . H10A H 1.039474 1.087274 0.268065 0.074 Uiso 1 1 calc R U . . . H10B H 1.167328 1.114352 0.310276 0.074 Uiso 1 1 calc R U . . . C16 C 0.8374(8) 0.8099(6) 0.3927(3) 0.048(2) Uani 1 1 d . . . . . H16 H 0.836705 0.807253 0.432296 0.057 Uiso 1 1 calc R U . . . C17 C 0.6251(8) 0.7114(6) 0.3773(3) 0.0456(19) Uani 1 1 d . . . . . C18 C 0.5120(9) 0.7714(7) 0.3657(5) 0.068(3) Uani 1 1 d . . . . . H18A H 0.501744 0.774076 0.324273 0.082 Uiso 1 1 calc R U . . . H18B H 0.525663 0.845272 0.389680 0.082 Uiso 1 1 calc R U . . . C19 C 0.6044(9) 0.5934(6) 0.3418(4) 0.062(2) Uani 1 1 d . . . . . H19A H 0.596050 0.590903 0.299635 0.074 Uiso 1 1 calc R U . . . H19B H 0.677417 0.555834 0.350547 0.074 Uiso 1 1 calc R U . . . C20 C 0.6412(9) 0.7083(7) 0.4427(4) 0.063(3) Uani 1 1 d . . . . . H20A H 0.657907 0.781694 0.467115 0.076 Uiso 1 1 calc R U . . . H20B H 0.713490 0.669116 0.450170 0.076 Uiso 1 1 calc R U . . . C21 C 0.3899(11) 0.7116(9) 0.3816(6) 0.084(3) Uani 1 1 d . . . . . H21 H 0.315094 0.748895 0.373480 0.101 Uiso 1 1 calc R U . . . C22 C 0.3733(11) 0.5965(10) 0.3438(5) 0.094(4) Uani 1 1 d . . . . . H22A H 0.294551 0.558936 0.351024 0.113 Uiso 1 1 calc R U . . . H22B H 0.367482 0.597934 0.302152 0.113 Uiso 1 1 calc R U . . . C23 C 0.4833(11) 0.5376(7) 0.3582(5) 0.077(3) Uani 1 1 d . . . . . H23 H 0.469202 0.462492 0.334619 0.092 Uiso 1 1 calc R U . . . C24 C 0.4994(11) 0.5373(8) 0.4223(5) 0.079(3) Uani 1 1 d . . . . . H24A H 0.572882 0.499818 0.430452 0.095 Uiso 1 1 calc R U . . . H24B H 0.424360 0.499046 0.432505 0.095 Uiso 1 1 calc R U . . . C25 C 0.5182(12) 0.6517(8) 0.4590(5) 0.079(3) Uani 1 1 d . . . . . H25 H 0.528031 0.651277 0.501243 0.094 Uiso 1 1 calc R U . . . C26 C 0.4083(11) 0.7122(9) 0.4466(6) 0.089(4) Uani 1 1 d . . . . . H26A H 0.423793 0.786534 0.469918 0.106 Uiso 1 1 calc R U . . . H26B H 0.331229 0.678975 0.458065 0.106 Uiso 1 1 calc R U . . . C27 C 0.5614(8) 0.6843(6) 0.2024(4) 0.052(2) Uani 1 1 d . . . . . C28 C 0.4797(8) 0.7624(6) 0.1959(4) 0.050(2) Uani 1 1 d . . . . . C29 C 0.3660(8) 0.7129(7) 0.1593(4) 0.054(2) Uani 1 1 d . . . . . C30 C 0.2579(10) 0.7500(8) 0.1366(4) 0.073(3) Uani 1 1 d . . . . . H30 H 0.247962 0.823732 0.145313 0.088 Uiso 1 1 calc R U . . . C31 C 0.1626(11) 0.6744(11) 0.1000(5) 0.089(3) Uani 1 1 d . . . . . H31 H 0.088133 0.697671 0.085117 0.107 Uiso 1 1 calc R U . . . C32 C 0.1805(12) 0.5654(11) 0.0865(5) 0.090(4) Uani 1 1 d . . . . . H32 H 0.118298 0.516446 0.061416 0.108 Uiso 1 1 calc R U . . . C33 C 0.2856(10) 0.5278(8) 0.1085(4) 0.071(3) Uani 1 1 d . . . . . H33 H 0.294521 0.453935 0.099927 0.085 Uiso 1 1 calc R U . . . C34 C 0.3799(9) 0.6020(6) 0.1444(4) 0.056(2) Uani 1 1 d . . . . . C42 C 0.5094(8) 0.8761(6) 0.2222(3) 0.0459(19) Uani 1 1 d . . . . . H42 H 0.448265 0.922531 0.216494 0.055 Uiso 1 1 calc R U . . . C43A C 0.639(3) 1.0358(12) 0.2816(11) 0.054(2) Uani 0.314(11) 1 d D U P E 2 C44A C 0.518(2) 1.0877(18) 0.2893(13) 0.061(3) Uani 0.314(11) 1 d D U P E 2 H44C H 0.468267 1.054761 0.315071 0.073 Uiso 0.314(11) 1 calc R U P E 2 H44D H 0.467801 1.075875 0.251072 0.073 Uiso 0.314(11) 1 calc R U P E 2 C45A C 0.715(3) 1.0528(16) 0.3413(11) 0.064(3) Uani 0.314(11) 1 d D U P E 2 H45C H 0.795579 1.021808 0.335981 0.077 Uiso 0.314(11) 1 calc R U P E 2 H45D H 0.668280 1.014056 0.365682 0.077 Uiso 0.314(11) 1 calc R U P E 2 C46A C 0.714(3) 1.0935(17) 0.2419(11) 0.062(3) Uani 0.314(11) 1 d D U P E 2 H46C H 0.661075 1.089066 0.205025 0.075 Uiso 0.314(11) 1 calc R U P E 2 H46D H 0.789518 1.057458 0.232343 0.075 Uiso 0.314(11) 1 calc R U P E 2 C47A C 0.548(3) 1.213(2) 0.3170(14) 0.065(3) Uani 0.314(11) 1 d D U P E 2 H47A H 0.468357 1.248082 0.320875 0.079 Uiso 0.314(11) 1 calc R U P E 2 C48A C 0.618(3) 1.221(2) 0.3772(11) 0.068(3) Uani 0.314(11) 1 d D U P E 2 H48C H 0.563440 1.184497 0.399870 0.081 Uiso 0.314(11) 1 calc R U P E 2 H48D H 0.633410 1.297098 0.398086 0.081 Uiso 0.314(11) 1 calc R U P E 2 C49A C 0.743(3) 1.1725(17) 0.3741(12) 0.067(3) Uani 0.314(11) 1 d D U P E 2 H49A H 0.789431 1.181633 0.413510 0.080 Uiso 0.314(11) 1 calc R U P E 2 C50A C 0.821(2) 1.222(2) 0.3329(14) 0.069(3) Uani 0.314(11) 1 d D U P E 2 H50C H 0.846228 1.297833 0.351585 0.082 Uiso 0.314(11) 1 calc R U P E 2 H50D H 0.898418 1.186003 0.328170 0.082 Uiso 0.314(11) 1 calc R U P E 2 C51A C 0.754(3) 1.2141(19) 0.2731(12) 0.067(3) Uani 0.314(11) 1 d D U P E 2 H51A H 0.807757 1.249194 0.249099 0.081 Uiso 0.314(11) 1 calc R U P E 2 C52A C 0.629(3) 1.261(2) 0.2774(14) 0.068(4) Uani 0.314(11) 1 d D U P E 2 H52C H 0.583590 1.247961 0.238046 0.082 Uiso 0.314(11) 1 calc R U P E 2 H52D H 0.645002 1.339235 0.292840 0.082 Uiso 0.314(11) 1 calc R U P E 2 C11A C 1.142(3) 1.059(2) 0.1652(7) 0.074(4) Uani 0.48(5) 1 d D U P C 2 H11C H 1.056682 1.079773 0.157980 0.089 Uiso 0.48(5) 1 calc R U P C 2 H11D H 1.135948 0.980794 0.158642 0.089 Uiso 0.48(5) 1 calc R U P C 2 C12A C 1.227(4) 1.0951(19) 0.1222(10) 0.081(4) Uani 0.48(5) 1 d D U P C 2 H12C H 1.311277 1.072338 0.128328 0.098 Uiso 0.48(5) 1 calc R U P C 2 H12D H 1.191355 1.061251 0.081783 0.098 Uiso 0.48(5) 1 calc R U P C 2 C13A C 1.236(4) 1.217(2) 0.1315(10) 0.085(4) Uani 0.48(5) 1 d D U P C 2 H13C H 1.157131 1.236966 0.114691 0.101 Uiso 0.48(5) 1 calc R U P C 2 H13D H 1.304527 1.239705 0.110044 0.101 Uiso 0.48(5) 1 calc R U P C 2 C14A C 1.262(3) 1.2776(19) 0.1963(10) 0.084(4) Uani 0.48(5) 1 d D U P C 2 H14C H 1.352708 1.282434 0.208490 0.101 Uiso 0.48(5) 1 calc R U P C 2 H14D H 1.238781 1.350964 0.200042 0.101 Uiso 0.48(5) 1 calc R U P C 2 C15A C 1.190(3) 1.2250(12) 0.2375(11) 0.078(4) Uani 0.48(5) 1 d D U P C 2 H15C H 1.225545 1.257156 0.278065 0.094 Uiso 0.48(5) 1 calc R U P C 2 H15D H 1.101248 1.240921 0.233961 0.094 Uiso 0.48(5) 1 calc R U P C 2 C35A C 0.547(3) 0.484369 0.1663(15) 0.067(3) Uani 0.329(14) 1 d D U P D 2 H35C H 0.484765 0.432903 0.176517 0.080 Uiso 0.329(14) 1 calc R U P D 2 H35D H 0.622831 0.493398 0.194206 0.080 Uiso 0.329(14) 1 calc R U P D 2 C36A C 0.581(3) 0.439(2) 0.1042(14) 0.078(3) Uani 0.329(14) 1 d D U P D 2 H36C H 0.503385 0.408909 0.078437 0.093 Uiso 0.329(14) 1 calc R U P D 2 H36D H 0.620830 0.497311 0.089230 0.093 Uiso 0.329(14) 1 calc R U P D 2 C37A C 0.696(4) 0.333(3) 0.0394(10) 0.122(4) Uani 0.329(14) 1 d D U P D 2 H37C H 0.703774 0.399883 0.025631 0.146 Uiso 0.329(14) 1 calc R U P D 2 H37D H 0.629215 0.283174 0.013865 0.146 Uiso 0.329(14) 1 calc R U P D 2 C38A C 0.827(3) 0.282(3) 0.0388(19) 0.129(4) Uani 0.329(14) 1 d D U P D 2 H38C H 0.862931 0.278398 0.001576 0.155 Uiso 0.329(14) 1 calc R U P D 2 H38D H 0.888120 0.321237 0.071436 0.155 Uiso 0.329(14) 1 calc R U P D 2 C39A C 0.780(5) 0.166(3) 0.0467(17) 0.129(4) Uani 0.329(14) 1 d D U P D 2 H39C H 0.708075 0.132870 0.017864 0.155 Uiso 0.329(14) 1 calc R U P D 2 H39D H 0.848304 0.119500 0.042691 0.155 Uiso 0.329(14) 1 calc R U P D 2 C40A C 0.740(4) 0.190(3) 0.1108(16) 0.128(4) Uani 0.329(14) 1 d D U P D 2 H40C H 0.808671 0.232592 0.138617 0.154 Uiso 0.329(14) 1 calc R U P D 2 H40D H 0.719538 0.122177 0.122488 0.154 Uiso 0.329(14) 1 calc R U P D 2 C41A C 0.619(4) 0.2537(18) 0.1097(19) 0.121(4) Uani 0.329(14) 1 d D U P D 2 H41C H 0.555738 0.216884 0.077252 0.145 Uiso 0.329(14) 1 calc R U P D 2 H41D H 0.580947 0.261539 0.146721 0.145 Uiso 0.329(14) 1 calc R U P D 2 C53A C 0.913(3) 0.5624(19) 0.1881(8) 0.099(4) Uani 0.493(11) 1 d D U P B 2 H53C H 0.969533 0.605958 0.169697 0.119 Uiso 0.493(11) 1 calc R U P B 2 H53D H 0.836446 0.535451 0.161047 0.119 Uiso 0.493(11) 1 calc R U P B 2 C54A C 0.978(3) 0.4700(19) 0.2025(10) 0.106(4) Uani 0.493(11) 1 d D U P B 2 H54C H 1.048499 0.454230 0.178580 0.127 Uiso 0.493(11) 1 calc R U P B 2 H54D H 0.918759 0.405142 0.196001 0.127 Uiso 0.493(11) 1 calc R U P B 2 C55A C 1.029(3) 0.512(2) 0.2704(11) 0.104(4) Uani 0.493(11) 1 d D U P B 2 H55C H 0.996325 0.463677 0.293754 0.125 Uiso 0.493(11) 1 calc R U P B 2 H55D H 1.121232 0.521542 0.276420 0.125 Uiso 0.493(11) 1 calc R U P B 2 C56A C 0.983(2) 0.6009(18) 0.2825(10) 0.096(3) Uani 0.493(11) 1 d D U P B 2 H56C H 1.053457 0.657219 0.287034 0.115 Uiso 0.493(11) 1 calc R U P B 2 H56D H 0.951895 0.607947 0.321143 0.115 Uiso 0.493(11) 1 calc R U P B 2 C57A C 0.846(3) 0.816(4) 0.1633(9) 0.067(4) Uani 0.32(4) 1 d D U P A 2 H57C H 0.890349 0.888517 0.177262 0.081 Uiso 0.32(4) 1 calc R U P A 2 H57D H 0.913161 0.768357 0.157171 0.081 Uiso 0.32(4) 1 calc R U P A 2 C58A C 0.656(4) 0.905(4) 0.091(2) 0.096(8) Uani 0.32(4) 1 d D U P A 2 H58D H 0.623207 0.904739 0.050733 0.144 Uiso 0.32(4) 1 calc R U P A 2 H58E H 0.588705 0.879696 0.110883 0.144 Uiso 0.32(4) 1 calc R U P A 2 H58F H 0.689430 0.977514 0.111070 0.144 Uiso 0.32(4) 1 calc R U P A 2 C59A C 0.896(3) 0.853(4) 0.0395(16) 0.095(8) Uani 0.32(4) 1 d D U P A 2 H59D H 0.851776 0.848823 0.001278 0.143 Uiso 0.32(4) 1 calc R U P A 2 H59E H 0.935382 0.925204 0.056044 0.143 Uiso 0.32(4) 1 calc R U P A 2 H59F H 0.961177 0.803423 0.035320 0.143 Uiso 0.32(4) 1 calc R U P A 2 C60A C 0.708(6) 0.679(2) 0.0520(17) 0.093(8) Uani 0.32(4) 1 d D U P A 2 H60D H 0.674928 0.678093 0.012136 0.139 Uiso 0.32(4) 1 calc R U P A 2 H60E H 0.769538 0.627568 0.051281 0.139 Uiso 0.32(4) 1 calc R U P A 2 H60F H 0.639082 0.660667 0.073644 0.139 Uiso 0.32(4) 1 calc R U P A 2 C1A C 0.855(5) 1.685(4) 0.576(2) 0.22(2) Uani 0.5 1 d D U P F -1 H1AA H 0.839333 1.751419 0.564855 0.331 Uiso 0.5 1 calc R U P F -1 H1AB H 0.909867 1.701187 0.612614 0.331 Uiso 0.5 1 calc R U P F -1 H1AC H 0.774904 1.648303 0.581460 0.331 Uiso 0.5 1 calc R U P F -1 C1B C 0.917(5) 1.613(4) 0.528(2) 0.25(2) Uani 0.5 1 d D U P F -1 H1BA H 0.853654 1.582245 0.494590 0.299 Uiso 0.5 1 calc R U P F -1 H1BB H 0.982262 1.657447 0.514248 0.299 Uiso 0.5 1 calc R U P F -1 C1C C 0.979(5) 1.522(4) 0.5474(19) 0.240(18) Uani 0.5 1 d D U P F -1 H1CA H 1.058011 1.551570 0.571923 0.288 Uiso 0.5 1 calc R U P F -1 H1CB H 0.922440 1.491121 0.571637 0.288 Uiso 0.5 1 calc R U P F -1 C1D C 1.006(4) 1.433(3) 0.496(2) 0.223(17) Uani 0.5 1 d D U P F -1 H1DA H 0.930297 1.413167 0.468253 0.267 Uiso 0.5 1 calc R U P F -1 H1DB H 1.022497 1.369716 0.511622 0.267 Uiso 0.5 1 calc R U P F -1 C1E C 1.117(4) 1.461(3) 0.464(3) 0.209(17) Uani 0.5 1 d D U P F -1 H1EA H 1.192660 1.484546 0.492368 0.251 Uiso 0.5 1 calc R U P F -1 H1EB H 1.099013 1.520441 0.446262 0.251 Uiso 0.5 1 calc R U P F -1 C1F C 1.147(6) 1.367(4) 0.416(3) 0.21(2) Uani 0.5 1 d D U P F -1 H1FA H 1.104500 1.343065 0.376320 0.315 Uiso 0.5 1 d R U P F -1 H1FB H 1.138080 1.308385 0.435860 0.315 Uiso 0.5 1 d R U P F -1 H1FC H 1.235800 1.386925 0.414250 0.315 Uiso 0.5 1 d R U P F -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 Er1 0.0518(2) 0.0435(2) 0.03910(19) 0.00961(14) 0.00484(14) 0.01021(15) Si1 0.117(3) 0.0610(16) 0.0471(14) 0.0144(12) 0.0002(15) -0.0038(16) C57 0.103(7) 0.056(5) 0.043(5) 0.025(4) 0.015(5) 0.016(5) C58 0.115(11) 0.094(12) 0.078(10) 0.024(9) -0.013(9) -0.016(10) C59 0.139(12) 0.076(11) 0.057(9) 0.017(8) 0.005(8) 0.005(10) C60 0.140(14) 0.080(9) 0.076(9) 0.009(8) 0.008(11) -0.009(10) O1 0.084(5) 0.076(4) 0.093(4) 0.038(3) 0.034(4) 0.037(3) C53 0.101(7) 0.092(6) 0.115(6) 0.042(6) 0.027(6) 0.031(6) C54 0.103(7) 0.100(6) 0.121(7) 0.044(6) 0.022(6) 0.029(6) C55 0.104(8) 0.096(7) 0.125(7) 0.048(6) 0.019(7) 0.029(6) C56 0.096(7) 0.085(7) 0.115(7) 0.055(6) 0.023(6) 0.039(6) N1 0.051(4) 0.056(4) 0.040(4) 0.013(3) 0.009(3) -0.010(3) N2 0.053(4) 0.079(4) 0.072(4) 0.041(3) 0.009(3) -0.009(3) C11 0.066(7) 0.090(6) 0.076(6) 0.043(5) 0.012(5) -0.011(6) C12 0.069(7) 0.100(6) 0.082(5) 0.044(5) 0.008(6) -0.012(6) C13 0.072(7) 0.102(6) 0.089(5) 0.049(5) 0.006(5) -0.013(6) C14 0.070(7) 0.098(6) 0.091(6) 0.046(5) 0.008(5) -0.015(5) C15 0.063(7) 0.090(6) 0.088(6) 0.042(5) 0.006(5) -0.014(5) N3 0.050(4) 0.032(3) 0.048(4) 0.011(3) 0.016(3) 0.000(3) N4 0.063(5) 0.035(3) 0.065(4) 0.003(3) 0.015(3) -0.005(3) N5 0.129(6) 0.076(4) 0.103(5) 0.008(4) 0.050(4) 0.032(4) C35 0.080(5) 0.038(4) 0.075(5) 0.006(4) 0.031(5) 0.001(4) C36 0.094(6) 0.052(5) 0.087(5) 0.010(5) 0.042(5) 0.009(5) C37 0.147(8) 0.102(6) 0.131(7) 0.004(6) 0.044(7) 0.046(6) C38 0.155(8) 0.104(7) 0.137(7) 0.008(6) 0.039(6) 0.051(6) C39 0.159(8) 0.099(7) 0.136(8) 0.001(6) 0.035(7) 0.054(6) C40 0.157(8) 0.093(6) 0.133(7) 0.003(6) 0.034(7) 0.046(6) C41 0.147(8) 0.087(6) 0.123(7) 0.006(6) 0.038(6) 0.043(6) N6 0.042(4) 0.037(3) 0.049(3) 0.006(3) 0.009(3) 0.010(3) C43 0.054(4) 0.033(3) 0.059(4) 0.006(3) 0.009(3) 0.009(3) C44 0.068(5) 0.043(4) 0.066(4) 0.002(4) 0.011(4) 0.009(4) C45 0.062(5) 0.043(4) 0.075(5) 0.007(4) 0.012(4) 0.008(4) C46 0.061(5) 0.041(4) 0.070(5) 0.009(4) 0.004(4) 0.010(4) C47 0.074(5) 0.055(4) 0.074(5) 0.004(4) 0.004(5) 0.016(4) C48 0.073(5) 0.054(5) 0.084(5) 0.006(5) -0.003(5) 0.005(4) C49 0.068(5) 0.055(4) 0.086(5) 0.006(4) 0.006(5) 0.006(4) C50 0.066(5) 0.050(4) 0.086(5) 0.012(4) 0.009(5) 0.008(4) C51 0.065(5) 0.048(4) 0.076(5) 0.009(4) 0.008(4) 0.012(4) C52 0.071(6) 0.054(5) 0.078(6) 0.006(5) 0.005(5) 0.014(5) C1 0.055(6) 0.049(5) 0.045(5) 0.010(4) 0.004(4) -0.005(4) C2 0.046(5) 0.050(4) 0.042(4) 0.013(3) 0.010(4) 0.000(4) C3 0.060(6) 0.042(4) 0.049(5) 0.011(4) 0.013(4) 0.005(4) C4 0.084(8) 0.061(5) 0.043(5) 0.012(4) 0.006(5) 0.011(5) C5 0.077(8) 0.072(6) 0.055(6) 0.002(5) -0.009(5) 0.015(6) C6 0.067(7) 0.062(6) 0.072(7) -0.001(5) -0.011(5) 0.002(5) C7 0.050(6) 0.056(5) 0.067(6) 0.006(4) 0.004(4) -0.004(4) C8 0.051(6) 0.050(5) 0.049(5) 0.007(4) 0.003(4) 0.007(4) C9 0.050(5) 0.063(5) 0.048(5) 0.014(4) 0.014(4) -0.006(4) C10 0.061(6) 0.065(6) 0.066(6) 0.023(5) 0.023(5) 0.008(5) C16 0.057(6) 0.046(4) 0.041(4) 0.012(3) 0.014(4) -0.007(4) C17 0.060(6) 0.036(4) 0.039(4) 0.002(3) 0.018(4) -0.004(4) C18 0.064(7) 0.052(5) 0.097(7) 0.029(5) 0.027(5) 0.007(5) C19 0.078(7) 0.031(4) 0.072(6) 0.003(4) 0.021(5) -0.007(4) C20 0.072(7) 0.057(5) 0.061(6) 0.014(4) 0.021(5) -0.009(5) C21 0.064(7) 0.074(7) 0.128(10) 0.043(7) 0.029(7) 0.013(6) C22 0.072(8) 0.106(9) 0.100(9) 0.030(7) 0.007(6) -0.038(7) C23 0.084(8) 0.039(5) 0.099(8) 0.002(5) 0.020(6) -0.014(5) C24 0.084(8) 0.056(6) 0.104(9) 0.033(6) 0.027(6) -0.007(5) C25 0.105(9) 0.072(7) 0.065(6) 0.025(5) 0.033(6) -0.005(6) C26 0.087(9) 0.070(7) 0.117(10) 0.026(6) 0.058(7) 0.000(6) C27 0.056(6) 0.040(4) 0.053(5) -0.003(4) 0.006(4) -0.003(4) C28 0.040(5) 0.038(4) 0.067(5) 0.001(4) 0.015(4) -0.001(4) C29 0.044(5) 0.060(5) 0.055(5) 0.005(4) 0.008(4) 0.003(4) C30 0.070(7) 0.069(6) 0.073(7) 0.000(5) 0.009(5) 0.002(5) C31 0.068(8) 0.110(10) 0.079(8) 0.007(7) 0.001(6) 0.001(7) C32 0.067(8) 0.103(9) 0.076(7) -0.016(6) 0.003(6) -0.023(7) C33 0.062(7) 0.065(6) 0.072(6) -0.007(5) 0.009(5) -0.011(5) C34 0.058(6) 0.044(5) 0.055(5) -0.005(4) 0.007(4) -0.010(4) C42 0.036(5) 0.046(4) 0.055(5) 0.006(4) 0.009(4) 0.009(4) C43A 0.057(4) 0.038(4) 0.063(4) 0.006(4) 0.009(4) 0.009(4) C44A 0.063(5) 0.044(5) 0.072(5) 0.004(5) 0.008(5) 0.009(4) C45A 0.067(5) 0.047(4) 0.072(5) 0.005(4) 0.003(5) 0.009(5) C46A 0.063(6) 0.047(5) 0.072(6) 0.005(5) 0.010(5) 0.004(5) C47A 0.066(5) 0.049(4) 0.078(5) 0.007(5) 0.006(5) 0.011(4) C48A 0.070(6) 0.053(5) 0.076(6) 0.005(5) 0.005(5) 0.015(5) C49A 0.069(6) 0.052(5) 0.075(5) 0.006(5) 0.005(5) 0.008(5) C50A 0.067(6) 0.053(5) 0.080(6) 0.005(5) 0.007(6) 0.007(5) C51A 0.067(6) 0.050(5) 0.082(5) 0.009(5) 0.008(5) 0.007(5) C52A 0.068(7) 0.051(6) 0.084(6) 0.010(5) 0.004(6) 0.010(6) C11A 0.066(7) 0.090(6) 0.075(6) 0.041(5) 0.011(6) -0.009(6) C12A 0.070(7) 0.100(6) 0.082(5) 0.043(5) 0.010(6) -0.012(6) C13A 0.071(7) 0.101(6) 0.089(5) 0.048(5) 0.007(5) -0.013(6) C14A 0.070(7) 0.097(6) 0.092(6) 0.045(5) 0.008(5) -0.014(6) C15A 0.063(7) 0.090(6) 0.088(6) 0.043(5) 0.009(5) -0.014(5) C35A 0.082(6) 0.041(5) 0.077(6) 0.006(5) 0.031(5) 0.003(5) C36A 0.095(7) 0.052(6) 0.087(6) 0.008(5) 0.040(6) 0.009(6) C37A 0.147(8) 0.095(6) 0.125(7) 0.008(6) 0.043(6) 0.046(6) C38A 0.155(8) 0.100(7) 0.134(8) 0.008(7) 0.040(7) 0.050(7) C39A 0.156(9) 0.096(7) 0.135(8) 0.003(7) 0.036(7) 0.051(7) C40A 0.155(8) 0.095(7) 0.134(8) 0.005(7) 0.037(7) 0.050(7) C41A 0.149(8) 0.089(7) 0.125(8) 0.005(7) 0.039(7) 0.043(7) C53A 0.101(7) 0.095(7) 0.113(7) 0.037(6) 0.024(6) 0.031(6) C54A 0.106(7) 0.100(7) 0.122(7) 0.038(6) 0.023(6) 0.028(6) C55A 0.102(8) 0.102(7) 0.124(7) 0.047(6) 0.019(7) 0.027(6) C56A 0.101(7) 0.088(6) 0.118(6) 0.052(6) 0.016(6) 0.031(5) C57A 0.106(8) 0.057(7) 0.044(7) 0.021(6) 0.012(7) 0.012(7) C58A 0.124(15) 0.079(15) 0.077(13) 0.016(13) -0.012(13) -0.014(14) C59A 0.138(14) 0.081(15) 0.063(13) 0.007(13) 0.013(12) 0.014(14) C60A 0.138(16) 0.071(12) 0.067(13) 0.016(11) 0.007(14) -0.006(14) C1A 0.22(5) 0.21(5) 0.17(4) -0.02(3) -0.08(3) -0.04(3) C1B 0.23(4) 0.25(5) 0.22(4) -0.01(3) -0.06(3) 0.00(3) C1C 0.21(4) 0.22(4) 0.24(4) 0.00(3) -0.05(3) -0.04(3) C1D 0.20(3) 0.22(4) 0.23(4) 0.03(3) -0.01(2) -0.04(3) C1E 0.19(4) 0.17(3) 0.25(4) 0.07(3) -0.03(3) -0.06(3) C1F 0.17(4) 0.20(4) 0.25(5) 0.07(3) 0.02(4) -0.09(3) _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 Er1 C57 2.354(10) . ? Er1 O1 2.392(7) . ? Er1 N3 2.560(6) . ? Er1 N6 2.435(6) . ? Er1 C1 2.474(8) . ? Er1 C27 2.459(8) . ? Er1 C57A 2.360(16) . ? Si1 C57 1.793(10) . ? Si1 C58 1.821(13) . ? Si1 C59 1.851(12) . ? Si1 C60 1.823(12) . ? Si1 C57A 1.807(13) . ? Si1 C58A 1.838(15) . ? Si1 C59A 1.812(14) . ? Si1 C60A 1.832(15) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? O1 C53 1.443(15) . ? O1 C56 1.414(14) . ? O1 C53A 1.426(15) . ? O1 C56A 1.457(15) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C53 C54 1.48(2) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C54 C55 1.59(2) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C55 C56 1.28(2) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? N1 C1 1.379(10) . ? N1 C8 1.374(10) . ? N1 C9 1.446(9) . ? N2 C11 1.457(14) . ? N2 C15 1.454(14) . ? N2 C10 1.440(10) . ? N2 C11A 1.447(14) . ? N2 C15A 1.457(15) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.516(14) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.520(15) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.536(15) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.529(14) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? N3 C16 1.303(10) . ? N3 C17 1.496(9) . ? N4 C35 1.448(13) . ? N4 C27 1.372(10) . ? N4 C34 1.370(11) . ? N4 C35A 1.449(17) . ? N5 C36 1.450(13) . ? N5 C37 1.424(14) . ? N5 C41 1.420(14) . ? N5 C36A 1.439(16) . ? N5 C37A 1.474(16) . ? N5 C41A 1.408(16) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C35 C36 1.522(14) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 C38 1.587(17) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C38 C39 1.544(16) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C39 C40 1.530(16) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 C41 1.564(16) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? N6 C43 1.489(11) . ? N6 C42 1.290(10) . ? N6 C43A 1.489(15) . ? C43 C44 1.499(17) . ? C43 C45 1.506(18) . ? C43 C46 1.526(17) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C44 C47 1.580(16) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C45 C49 1.533(13) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C46 C51 1.558(16) . ? C47 H47 0.9800 . ? C47 C48 1.51(2) . ? C47 C52 1.514(19) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C48 C49 1.505(14) . ? C49 H49 0.9800 . ? C49 C50 1.500(14) . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C50 C51 1.497(19) . ? C51 H51 0.9800 . ? C51 C52 1.482(19) . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C1 C2 1.399(11) . ? C2 C3 1.441(11) . ? C2 C16 1.410(10) . ? C3 C4 1.387(11) . ? C3 C8 1.406(11) . ? C4 H4 0.9300 . ? C4 C5 1.378(14) . ? C5 H5 0.9300 . ? C5 C6 1.374(14) . ? C6 H6 0.9300 . ? C6 C7 1.357(13) . ? C7 H7 0.9300 . ? C7 C8 1.400(12) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.511(12) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C16 H16 0.9300 . ? C17 C18 1.505(12) . ? C17 C19 1.530(10) . ? C17 C20 1.524(11) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C18 C21 1.557(13) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 C23 1.529(13) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 C25 1.550(13) . ? C21 H21 0.9800 . ? C21 C22 1.515(16) . ? C21 C26 1.506(16) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 C23 1.488(16) . ? C23 H23 0.9800 . ? C23 C24 1.487(15) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C24 C25 1.500(14) . ? C25 H25 0.9800 . ? C25 C26 1.487(15) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.392(12) . ? C28 C29 1.423(12) . ? C28 C42 1.434(10) . ? C29 C30 1.380(13) . ? C29 C34 1.397(12) . ? C30 H30 0.9300 . ? C30 C31 1.411(14) . ? C31 H31 0.9300 . ? C31 C32 1.382(16) . ? C32 H32 0.9300 . ? C32 C33 1.350(15) . ? C33 H33 0.9300 . ? C33 C34 1.388(12) . ? C42 H42 0.9300 . ? C43A C44A 1.49(2) . ? C43A C45A 1.51(2) . ? C43A C46A 1.53(2) . ? C44A H44C 0.9700 . ? C44A H44D 0.9700 . ? C44A C47A 1.58(2) . ? C45A H45C 0.9700 . ? C45A H45D 0.9700 . ? C45A C49A 1.533(16) . ? C46A H46C 0.9700 . ? C46A H46D 0.9700 . ? C46A C51A 1.55(2) . ? C47A H47A 0.9800 . ? C47A C48A 1.50(3) . ? C47A C52A 1.50(2) . ? C48A H48C 0.9700 . ? C48A H48D 0.9700 . ? C48A C49A 1.508(16) . ? C49A H49A 0.9800 . ? C49A C50A 1.520(17) . ? C50A H50C 0.9700 . ? C50A H50D 0.9700 . ? C50A C51A 1.49(2) . ? C51A H51A 0.9800 . ? C51A C52A 1.49(2) . ? C52A H52C 0.9700 . ? C52A H52D 0.9700 . ? C11A H11C 0.9700 . ? C11A H11D 0.9700 . ? C11A C12A 1.516(14) . ? C12A H12C 0.9700 . ? C12A H12D 0.9700 . ? C12A C13A 1.509(14) . ? C13A H13C 0.9700 . ? C13A H13D 0.9700 . ? C13A C14A 1.520(14) . ? C14A H14C 0.9700 . ? C14A H14D 0.9700 . ? C14A C15A 1.510(14) . ? C15A H15C 0.9700 . ? C15A H15D 0.9700 . ? C35A H35C 0.9700 . ? C35A H35D 0.9700 . ? C35A C36A 1.516(19) . ? C36A H36C 0.9700 . ? C36A H36D 0.9700 . ? C37A H37C 0.9700 . ? C37A H37D 0.9700 . ? C37A C38A 1.571(19) . ? C38A H38C 0.9700 . ? C38A H38D 0.9700 . ? C38A C39A 1.566(19) . ? C39A H39C 0.9700 . ? C39A H39D 0.9700 . ? C39A C40A 1.553(18) . ? C40A H40C 0.9700 . ? C40A H40D 0.9700 . ? C40A C41A 1.570(19) . ? C41A H41C 0.9700 . ? C41A H41D 0.9700 . ? C53A H53C 0.9700 . ? C53A H53D 0.9700 . ? C53A C54A 1.50(2) . ? C54A H54C 0.9700 . ? C54A H54D 0.9700 . ? C54A C55A 1.58(2) . ? C55A H55C 0.9700 . ? C55A H55D 0.9700 . ? C55A C56A 1.24(2) . ? C56A H56C 0.9700 . ? C56A H56D 0.9700 . ? C57A H57C 0.9700 . ? C57A H57D 0.9700 . ? C58A H58D 0.9600 . ? C58A H58E 0.9600 . ? C58A H58F 0.9600 . ? C59A H59D 0.9600 . ? C59A H59E 0.9600 . ? C59A H59F 0.9600 . ? C60A H60D 0.9600 . ? C60A H60E 0.9600 . ? C60A H60F 0.9600 . ? C1A H1AA 0.9600 . ? C1A H1AB 0.9600 . ? C1A H1AC 0.9600 . ? C1A C1B 1.514(14) . ? C1B H1BA 0.9700 . ? C1B H1BB 0.9700 . ? C1B C1C 1.508(14) . ? C1C H1CA 0.9700 . ? C1C H1CB 0.9700 . ? C1C C1D 1.508(14) . ? C1D H1DA 0.9700 . ? C1D H1DB 0.9700 . ? C1D C1E 1.508(14) . ? C1E H1EA 0.9700 . ? C1E H1EB 0.9700 . ? C1E C1F 1.513(14) . ? C1F H1FA 0.9601 . ? C1F H1FB 0.9599 . ? C1F H1FC 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 C57 Er1 O1 93.0(6) . . ? C57 Er1 N3 166.3(4) . . ? C57 Er1 N6 90.9(6) . . ? C57 Er1 C1 95.8(4) . . ? C57 Er1 C27 96.4(4) . . ? O1 Er1 N3 85.5(2) . . ? O1 Er1 N6 169.4(2) . . ? O1 Er1 C1 84.1(3) . . ? O1 Er1 C27 96.3(3) . . ? N6 Er1 N3 93.0(2) . . ? N6 Er1 C1 105.4(3) . . ? N6 Er1 C27 73.4(3) . . ? C1 Er1 N3 70.5(2) . . ? C27 Er1 N3 97.3(2) . . ? C27 Er1 C1 167.7(3) . . ? C57A Er1 O1 91.1(13) . . ? C57A Er1 N3 165.9(6) . . ? C57A Er1 N6 92.7(13) . . ? C57A Er1 C1 95.6(7) . . ? C57A Er1 C27 96.7(7) . . ? C57 Si1 C58 111.9(8) . . ? C57 Si1 C59 114.0(8) . . ? C57 Si1 C60 110.0(9) . . ? C58 Si1 C59 106.3(9) . . ? C58 Si1 C60 110.4(9) . . ? C60 Si1 C59 103.8(9) . . ? C57A Si1 C58A 109.3(15) . . ? C57A Si1 C59A 117.8(15) . . ? C57A Si1 C60A 109.0(15) . . ? C59A Si1 C58A 107.8(16) . . ? C59A Si1 C60A 106.9(15) . . ? C60A Si1 C58A 105.4(16) . . ? Er1 C57 H57A 102.1 . . ? Er1 C57 H57B 102.1 . . ? Si1 C57 Er1 139.7(9) . . ? Si1 C57 H57A 102.1 . . ? Si1 C57 H57B 102.1 . . ? H57A C57 H57B 104.8 . . ? Si1 C58 H58A 109.5 . . ? Si1 C58 H58B 109.5 . . ? Si1 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? Si1 C59 H59A 109.5 . . ? Si1 C59 H59B 109.5 . . ? Si1 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si1 C60 H60A 109.5 . . ? Si1 C60 H60B 109.5 . . ? Si1 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C53 O1 Er1 117.8(9) . . ? C56 O1 Er1 132.3(9) . . ? C56 O1 C53 104.1(12) . . ? C53A O1 Er1 123.4(9) . . ? C53A O1 C56A 98.8(13) . . ? C56A O1 Er1 131.2(10) . . ? O1 C53 H53A 110.4 . . ? O1 C53 H53B 110.4 . . ? O1 C53 C54 106.7(14) . . ? H53A C53 H53B 108.6 . . ? C54 C53 H53A 110.4 . . ? C54 C53 H53B 110.4 . . ? C53 C54 H54A 111.0 . . ? C53 C54 H54B 111.0 . . ? C53 C54 C55 103.7(15) . . ? H54A C54 H54B 109.0 . . ? C55 C54 H54A 111.0 . . ? C55 C54 H54B 111.0 . . ? C54 C55 H55A 111.6 . . ? C54 C55 H55B 111.6 . . ? H55A C55 H55B 109.4 . . ? C56 C55 C54 101.0(17) . . ? C56 C55 H55A 111.6 . . ? C56 C55 H55B 111.6 . . ? O1 C56 H56A 108.3 . . ? O1 C56 H56B 108.3 . . ? C55 C56 O1 115.9(17) . . ? C55 C56 H56A 108.3 . . ? C55 C56 H56B 108.3 . . ? H56A C56 H56B 107.4 . . ? C1 N1 C9 124.6(7) . . ? C8 N1 C1 112.0(7) . . ? C8 N1 C9 123.3(7) . . ? C15 N2 C11 110.6(14) . . ? C10 N2 C11 107.0(11) . . ? C10 N2 C15 112.7(11) . . ? C10 N2 C11A 117.2(12) . . ? C10 N2 C15A 106.7(11) . . ? C11A N2 C15A 109.3(14) . . ? N2 C11 H11A 109.2 . . ? N2 C11 H11B 109.2 . . ? N2 C11 C12 111.8(13) . . ? H11A C11 H11B 107.9 . . ? C12 C11 H11A 109.2 . . ? C12 C11 H11B 109.2 . . ? C11 C12 H12A 109.9 . . ? C11 C12 H12B 109.9 . . ? C11 C12 C13 108.7(15) . . ? H12A C12 H12B 108.3 . . ? C13 C12 H12A 109.9 . . ? C13 C12 H12B 109.9 . . ? C12 C13 H13A 110.1 . . ? C12 C13 H13B 110.1 . . ? C12 C13 C14 108.0(15) . . ? H13A C13 H13B 108.4 . . ? C14 C13 H13A 110.1 . . ? C14 C13 H13B 110.1 . . ? C13 C14 H14A 110.4 . . ? C13 C14 H14B 110.4 . . ? H14A C14 H14B 108.6 . . ? C15 C14 C13 106.5(16) . . ? C15 C14 H14A 110.4 . . ? C15 C14 H14B 110.4 . . ? N2 C15 C14 110.0(14) . . ? N2 C15 H15A 109.7 . . ? N2 C15 H15B 109.7 . . ? C14 C15 H15A 109.7 . . ? C14 C15 H15B 109.7 . . ? H15A C15 H15B 108.2 . . ? C16 N3 Er1 111.2(5) . . ? C16 N3 C17 120.6(6) . . ? C17 N3 Er1 128.2(5) . . ? C27 N4 C35 124.6(11) . . ? C27 N4 C35A 122.9(14) . . ? C34 N4 C35 122.7(10) . . ? C34 N4 C27 112.3(7) . . ? C34 N4 C35A 124.6(14) . . ? C37 N5 C36 111.0(11) . . ? C41 N5 C36 109.6(13) . . ? C41 N5 C37 112.6(13) . . ? C36A N5 C37A 102.9(16) . . ? C41A N5 C36A 118.6(19) . . ? C41A N5 C37A 104(2) . . ? N4 C35 H35A 109.4 . . ? N4 C35 H35B 109.4 . . ? N4 C35 C36 111.1(10) . . ? H35A C35 H35B 108.0 . . ? C36 C35 H35A 109.4 . . ? C36 C35 H35B 109.4 . . ? N5 C36 C35 110.9(11) . . ? N5 C36 H36A 109.5 . . ? N5 C36 H36B 109.5 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 108.1 . . ? N5 C37 H37A 109.6 . . ? N5 C37 H37B 109.6 . . ? N5 C37 C38 110.1(14) . . ? H37A C37 H37B 108.2 . . ? C38 C37 H37A 109.6 . . ? C38 C37 H37B 109.6 . . ? C37 C38 H38A 110.5 . . ? C37 C38 H38B 110.5 . . ? H38A C38 H38B 108.7 . . ? C39 C38 C37 106.3(17) . . ? C39 C38 H38A 110.5 . . ? C39 C38 H38B 110.5 . . ? C38 C39 H39A 110.6 . . ? C38 C39 H39B 110.6 . . ? H39A C39 H39B 108.7 . . ? C40 C39 C38 105.8(17) . . ? C40 C39 H39A 110.6 . . ? C40 C39 H39B 110.6 . . ? C39 C40 H40A 111.3 . . ? C39 C40 H40B 111.3 . . ? C39 C40 C41 102.4(16) . . ? H40A C40 H40B 109.2 . . ? C41 C40 H40A 111.3 . . ? C41 C40 H40B 111.3 . . ? N5 C41 C40 112.3(15) . . ? N5 C41 H41A 109.2 . . ? N5 C41 H41B 109.2 . . ? C40 C41 H41A 109.2 . . ? C40 C41 H41B 109.2 . . ? H41A C41 H41B 107.9 . . ? C43 N6 Er1 129.3(7) . . ? C42 N6 Er1 111.1(5) . . ? C42 N6 C43 119.5(8) . . ? C42 N6 C43A 121.2(12) . . ? C43A N6 Er1 127.5(11) . . ? N6 C43 C44 107.0(10) . . ? N6 C43 C45 107.0(10) . . ? N6 C43 C46 116.3(10) . . ? C44 C43 C45 110.9(12) . . ? C44 C43 C46 107.9(11) . . ? C45 C43 C46 107.7(11) . . ? C43 C44 H44A 109.6 . . ? C43 C44 H44B 109.6 . . ? C43 C44 C47 110.3(10) . . ? H44A C44 H44B 108.1 . . ? C47 C44 H44A 109.6 . . ? C47 C44 H44B 109.6 . . ? C43 C45 H45A 109.2 . . ? C43 C45 H45B 109.2 . . ? C43 C45 C49 112.0(10) . . ? H45A C45 H45B 107.9 . . ? C49 C45 H45A 109.2 . . ? C49 C45 H45B 109.2 . . ? C43 C46 H46A 109.4 . . ? C43 C46 H46B 109.4 . . ? C43 C46 C51 111.0(10) . . ? H46A C46 H46B 108.0 . . ? C51 C46 H46A 109.4 . . ? C51 C46 H46B 109.4 . . ? C44 C47 H47 111.2 . . ? C48 C47 C44 106.2(12) . . ? C48 C47 H47 111.2 . . ? C48 C47 C52 112.9(13) . . ? C52 C47 C44 103.9(11) . . ? C52 C47 H47 111.2 . . ? C47 C48 H48A 108.9 . . ? C47 C48 H48B 108.9 . . ? H48A C48 H48B 107.8 . . ? C49 C48 C47 113.2(12) . . ? C49 C48 H48A 108.9 . . ? C49 C48 H48B 108.9 . . ? C45 C49 H49 111.2 . . ? C48 C49 C45 105.2(11) . . ? C48 C49 H49 111.2 . . ? C50 C49 C45 108.0(11) . . ? C50 C49 C48 109.9(11) . . ? C50 C49 H49 111.2 . . ? C49 C50 H50A 108.9 . . ? C49 C50 H50B 108.9 . . ? H50A C50 H50B 107.7 . . ? C51 C50 C49 113.3(12) . . ? C51 C50 H50A 108.9 . . ? C51 C50 H50B 108.9 . . ? C46 C51 H51 110.8 . . ? C50 C51 C46 106.6(11) . . ? C50 C51 H51 110.8 . . ? C52 C51 C46 105.8(11) . . ? C52 C51 C50 111.8(13) . . ? C52 C51 H51 110.8 . . ? C47 C52 H52A 109.1 . . ? C47 C52 H52B 109.1 . . ? C51 C52 C47 112.6(12) . . ? C51 C52 H52A 109.1 . . ? C51 C52 H52B 109.1 . . ? H52A C52 H52B 107.8 . . ? N1 C1 Er1 143.3(6) . . ? N1 C1 C2 104.9(7) . . ? C2 C1 Er1 111.0(6) . . ? C1 C2 C3 110.2(7) . . ? C1 C2 C16 123.4(7) . . ? C16 C2 C3 126.3(7) . . ? C4 C3 C2 136.9(8) . . ? C4 C3 C8 118.4(8) . . ? C8 C3 C2 104.7(7) . . ? C3 C4 H4 120.5 . . ? C5 C4 C3 119.0(9) . . ? C5 C4 H4 120.5 . . ? C4 C5 H5 119.3 . . ? C6 C5 C4 121.5(9) . . ? C6 C5 H5 119.3 . . ? C5 C6 H6 119.1 . . ? C7 C6 C5 121.8(10) . . ? C7 C6 H6 119.1 . . ? C6 C7 H7 121.3 . . ? C6 C7 C8 117.3(9) . . ? C8 C7 H7 121.3 . . ? N1 C8 C3 108.1(7) . . ? N1 C8 C7 129.8(8) . . ? C7 C8 C3 122.0(8) . . ? N1 C9 H9A 109.4 . . ? N1 C9 H9B 109.4 . . ? N1 C9 C10 111.3(7) . . ? H9A C9 H9B 108.0 . . ? C10 C9 H9A 109.4 . . ? C10 C9 H9B 109.4 . . ? N2 C10 C9 113.5(7) . . ? N2 C10 H10A 108.9 . . ? N2 C10 H10B 108.9 . . ? C9 C10 H10A 108.9 . . ? C9 C10 H10B 108.9 . . ? H10A C10 H10B 107.7 . . ? N3 C16 C2 123.7(7) . . ? N3 C16 H16 118.1 . . ? C2 C16 H16 118.1 . . ? N3 C17 C18 107.3(6) . . ? N3 C17 C19 107.1(6) . . ? N3 C17 C20 115.1(7) . . ? C18 C17 C19 111.1(8) . . ? C18 C17 C20 109.6(7) . . ? C20 C17 C19 106.6(7) . . ? C17 C18 H18A 109.9 . . ? C17 C18 H18B 109.9 . . ? C17 C18 C21 109.0(7) . . ? H18A C18 H18B 108.3 . . ? C21 C18 H18A 109.9 . . ? C21 C18 H18B 109.9 . . ? C17 C19 H19A 109.8 . . ? C17 C19 H19B 109.8 . . ? H19A C19 H19B 108.3 . . ? C23 C19 C17 109.3(7) . . ? C23 C19 H19A 109.8 . . ? C23 C19 H19B 109.8 . . ? C17 C20 H20A 109.7 . . ? C17 C20 H20B 109.7 . . ? C17 C20 C25 109.8(8) . . ? H20A C20 H20B 108.2 . . ? C25 C20 H20A 109.7 . . ? C25 C20 H20B 109.7 . . ? C18 C21 H21 109.9 . . ? C22 C21 C18 108.1(9) . . ? C22 C21 H21 109.9 . . ? C26 C21 C18 108.1(10) . . ? C26 C21 H21 109.9 . . ? C26 C21 C22 110.9(9) . . ? C21 C22 H22A 109.6 . . ? C21 C22 H22B 109.6 . . ? H22A C22 H22B 108.1 . . ? C23 C22 C21 110.2(9) . . ? C23 C22 H22A 109.6 . . ? C23 C22 H22B 109.6 . . ? C19 C23 H23 109.1 . . ? C22 C23 C19 108.4(9) . . ? C22 C23 H23 109.1 . . ? C24 C23 C19 109.4(9) . . ? C24 C23 C22 111.6(10) . . ? C24 C23 H23 109.1 . . ? C23 C24 H24A 109.7 . . ? C23 C24 H24B 109.7 . . ? C23 C24 C25 109.8(8) . . ? H24A C24 H24B 108.2 . . ? C25 C24 H24A 109.7 . . ? C25 C24 H24B 109.7 . . ? C20 C25 H25 109.6 . . ? C24 C25 C20 107.9(8) . . ? C24 C25 H25 109.6 . . ? C26 C25 C20 108.9(8) . . ? C26 C25 C24 111.1(10) . . ? C26 C25 H25 109.6 . . ? C21 C26 H26A 109.6 . . ? C21 C26 H26B 109.6 . . ? C25 C26 C21 110.3(9) . . ? C25 C26 H26A 109.6 . . ? C25 C26 H26B 109.6 . . ? H26A C26 H26B 108.1 . . ? N4 C27 Er1 147.6(6) . . ? N4 C27 C28 104.6(7) . . ? C28 C27 Er1 106.9(5) . . ? C27 C28 C29 110.2(7) . . ? C27 C28 C42 123.8(8) . . ? C29 C28 C42 126.0(8) . . ? C30 C29 C28 135.2(9) . . ? C30 C29 C34 119.3(8) . . ? C34 C29 C28 105.5(8) . . ? C29 C30 H30 120.5 . . ? C29 C30 C31 119.0(10) . . ? C31 C30 H30 120.5 . . ? C30 C31 H31 120.2 . . ? C32 C31 C30 119.6(12) . . ? C32 C31 H31 120.2 . . ? C31 C32 H32 119.0 . . ? C33 C32 C31 122.1(10) . . ? C33 C32 H32 119.0 . . ? C32 C33 H33 120.7 . . ? C32 C33 C34 118.5(10) . . ? C34 C33 H33 120.7 . . ? N4 C34 C29 107.3(7) . . ? N4 C34 C33 131.2(9) . . ? C33 C34 C29 121.4(10) . . ? N6 C42 C28 123.6(8) . . ? N6 C42 H42 118.2 . . ? C28 C42 H42 118.2 . . ? N6 C43A C44A 112.4(17) . . ? N6 C43A C45A 109.8(16) . . ? N6 C43A C46A 109.3(16) . . ? C44A C43A C45A 109.1(18) . . ? C44A C43A C46A 106.6(18) . . ? C45A C43A C46A 109.6(19) . . ? C43A C44A H44C 109.6 . . ? C43A C44A H44D 109.6 . . ? C43A C44A C47A 110.4(17) . . ? H44C C44A H44D 108.1 . . ? C47A C44A H44C 109.6 . . ? C47A C44A H44D 109.6 . . ? C43A C45A H45C 108.9 . . ? C43A C45A H45D 108.9 . . ? C43A C45A C49A 113.4(16) . . ? H45C C45A H45D 107.7 . . ? C49A C45A H45C 108.9 . . ? C49A C45A H45D 108.9 . . ? C43A C46A H46C 109.5 . . ? C43A C46A H46D 109.5 . . ? C43A C46A C51A 110.9(16) . . ? H46C C46A H46D 108.0 . . ? C51A C46A H46C 109.5 . . ? C51A C46A H46D 109.5 . . ? C44A C47A H47A 110.5 . . ? C48A C47A C44A 104.6(19) . . ? C48A C47A H47A 110.5 . . ? C52A C47A C44A 108.3(19) . . ? C52A C47A H47A 110.5 . . ? C52A C47A C48A 112(2) . . ? C47A C48A H48C 109.0 . . ? C47A C48A H48D 109.0 . . ? C47A C48A C49A 113.0(19) . . ? H48C C48A H48D 107.8 . . ? C49A C48A H48C 109.0 . . ? C49A C48A H48D 109.0 . . ? C45A C49A H49A 112.2 . . ? C48A C49A C45A 107.9(17) . . ? C48A C49A H49A 112.2 . . ? C48A C49A C50A 108.5(17) . . ? C50A C49A C45A 103.4(16) . . ? C50A C49A H49A 112.2 . . ? C49A C50A H50C 108.6 . . ? C49A C50A H50D 108.6 . . ? H50C C50A H50D 107.6 . . ? C51A C50A C49A 114.7(19) . . ? C51A C50A H50C 108.6 . . ? C51A C50A H50D 108.6 . . ? C46A C51A H51A 110.8 . . ? C50A C51A C46A 109.7(19) . . ? C50A C51A H51A 110.8 . . ? C50A C51A C52A 111(2) . . ? C52A C51A C46A 103.2(19) . . ? C52A C51A H51A 110.8 . . ? C47A C52A H52C 109.3 . . ? C47A C52A H52D 109.3 . . ? C51A C52A C47A 111.7(19) . . ? C51A C52A H52C 109.3 . . ? C51A C52A H52D 109.3 . . ? H52C C52A H52D 107.9 . . ? N2 C11A H11C 109.4 . . ? N2 C11A H11D 109.4 . . ? N2 C11A C12A 111.3(14) . . ? H11C C11A H11D 108.0 . . ? C12A C11A H11C 109.4 . . ? C12A C11A H11D 109.4 . . ? C11A C12A H12C 109.6 . . ? C11A C12A H12D 109.6 . . ? H12C C12A H12D 108.2 . . ? C13A C12A C11A 110.1(16) . . ? C13A C12A H12C 109.6 . . ? C13A C12A H12D 109.6 . . ? C12A C13A H13C 108.8 . . ? C12A C13A H13D 108.8 . . ? C12A C13A C14A 113.7(16) . . ? H13C C13A H13D 107.7 . . ? C14A C13A H13C 108.8 . . ? C14A C13A H13D 108.8 . . ? C13A C14A H14C 108.8 . . ? C13A C14A H14D 108.8 . . ? H14C C14A H14D 107.7 . . ? C15A C14A C13A 113.7(16) . . ? C15A C14A H14C 108.8 . . ? C15A C14A H14D 108.8 . . ? N2 C15A C14A 114.0(16) . . ? N2 C15A H15C 108.7 . . ? N2 C15A H15D 108.7 . . ? C14A C15A H15C 108.7 . . ? C14A C15A H15D 108.7 . . ? H15C C15A H15D 107.6 . . ? N4 C35A H35C 109.1 . . ? N4 C35A H35D 109.1 . . ? N4 C35A C36A 112.6(19) . . ? H35C C35A H35D 107.8 . . ? C36A C35A H35C 109.1 . . ? C36A C35A H35D 109.1 . . ? N5 C36A C35A 113.2(19) . . ? N5 C36A H36C 108.9 . . ? N5 C36A H36D 108.9 . . ? C35A C36A H36C 108.9 . . ? C35A C36A H36D 108.9 . . ? H36C C36A H36D 107.8 . . ? N5 C37A H37C 110.6 . . ? N5 C37A H37D 110.6 . . ? N5 C37A C38A 106(2) . . ? H37C C37A H37D 108.7 . . ? C38A C37A H37C 110.6 . . ? C38A C37A H37D 110.6 . . ? C37A C38A H38C 111.8 . . ? C37A C38A H38D 111.8 . . ? H38C C38A H38D 109.5 . . ? C39A C38A C37A 100(2) . . ? C39A C38A H38C 111.8 . . ? C39A C38A H38D 111.8 . . ? C38A C39A H39C 111.1 . . ? C38A C39A H39D 111.1 . . ? H39C C39A H39D 109.1 . . ? C40A C39A C38A 103(2) . . ? C40A C39A H39C 111.1 . . ? C40A C39A H39D 111.1 . . ? C39A C40A H40C 110.5 . . ? C39A C40A H40D 110.5 . . ? C39A C40A C41A 106(2) . . ? H40C C40A H40D 108.7 . . ? C41A C40A H40C 110.5 . . ? C41A C40A H40D 110.5 . . ? N5 C41A C40A 104(2) . . ? N5 C41A H41C 110.9 . . ? N5 C41A H41D 110.9 . . ? C40A C41A H41C 110.9 . . ? C40A C41A H41D 110.9 . . ? H41C C41A H41D 108.9 . . ? O1 C53A H53C 110.4 . . ? O1 C53A H53D 110.4 . . ? O1 C53A C54A 106.6(15) . . ? H53C C53A H53D 108.6 . . ? C54A C53A H53C 110.4 . . ? C54A C53A H53D 110.4 . . ? C53A C54A H54C 111.0 . . ? C53A C54A H54D 111.0 . . ? C53A C54A C55A 103.6(16) . . ? H54C C54A H54D 109.0 . . ? C55A C54A H54C 111.0 . . ? C55A C54A H54D 111.0 . . ? C54A C55A H55C 111.5 . . ? C54A C55A H55D 111.5 . . ? H55C C55A H55D 109.3 . . ? C56A C55A C54A 101.2(17) . . ? C56A C55A H55C 111.5 . . ? C56A C55A H55D 111.5 . . ? O1 C56A H56C 107.2 . . ? O1 C56A H56D 107.2 . . ? C55A C56A O1 120.7(18) . . ? C55A C56A H56C 107.2 . . ? C55A C56A H56D 107.2 . . ? H56C C56A H56D 106.8 . . ? Er1 C57A H57C 102.5 . . ? Er1 C57A H57D 102.5 . . ? Si1 C57A Er1 138.2(14) . . ? Si1 C57A H57C 102.5 . . ? Si1 C57A H57D 102.5 . . ? H57C C57A H57D 104.9 . . ? Si1 C58A H58D 109.5 . . ? Si1 C58A H58E 109.5 . . ? Si1 C58A H58F 109.5 . . ? H58D C58A H58E 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? Si1 C59A H59D 109.5 . . ? Si1 C59A H59E 109.5 . . ? Si1 C59A H59F 109.5 . . ? H59D C59A H59E 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? Si1 C60A H60D 109.5 . . ? Si1 C60A H60E 109.5 . . ? Si1 C60A H60F 109.5 . . ? H60D C60A H60E 109.5 . . ? H60D C60A H60F 109.5 . . ? H60E C60A H60F 109.5 . . ? H1AA C1A H1AB 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? C1B C1A H1AA 109.5 . . ? C1B C1A H1AB 109.5 . . ? C1B C1A H1AC 109.5 . . ? C1A C1B H1BA 108.8 . . ? C1A C1B H1BB 108.8 . . ? H1BA C1B H1BB 107.7 . . ? C1C C1B C1A 114(2) . . ? C1C C1B H1BA 108.8 . . ? C1C C1B H1BB 108.8 . . ? C1B C1C H1CA 108.9 . . ? C1B C1C H1CB 108.9 . . ? H1CA C1C H1CB 107.7 . . ? C1D C1C C1B 114(2) . . ? C1D C1C H1CA 108.9 . . ? C1D C1C H1CB 108.9 . . ? C1C C1D H1DA 108.4 . . ? C1C C1D H1DB 108.4 . . ? C1C C1D C1E 115(2) . . ? H1DA C1D H1DB 107.5 . . ? C1E C1D H1DA 108.4 . . ? C1E C1D H1DB 108.4 . . ? C1D C1E H1EA 108.9 . . ? C1D C1E H1EB 108.9 . . ? C1D C1E C1F 113(2) . . ? H1EA C1E H1EB 107.7 . . ? C1F C1E H1EA 108.9 . . ? C1F C1E H1EB 108.9 . . ? C1E C1F H1FA 126.8 . . ? C1E C1F H1FB 100.5 . . ? C1E C1F H1FC 100.0 . . ? H1FA C1F H1FB 109.5 . . ? H1FA C1F H1FC 109.5 . . ? H1FB C1F H1FC 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 Er1 O1 C53 C54 163.8(17) . . . . ? Er1 O1 C56 C55 -178.0(19) . . . . ? Er1 O1 C53A C54A -177.6(15) . . . . ? Er1 O1 C56A C55A 179(2) . . . . ? Er1 N3 C16 C2 0.7(10) . . . . ? Er1 N3 C17 C18 -61.6(8) . . . . ? Er1 N3 C17 C19 57.8(9) . . . . ? Er1 N3 C17 C20 176.1(5) . . . . ? Er1 N6 C43 C44 -73.2(13) . . . . ? Er1 N6 C43 C45 45.8(14) . . . . ? Er1 N6 C43 C46 166.2(8) . . . . ? Er1 N6 C42 C28 7.3(10) . . . . ? Er1 N6 C43A C44A -164.2(15) . . . . ? Er1 N6 C43A C45A -43(2) . . . . ? Er1 N6 C43A C46A 78(2) . . . . ? Er1 C1 C2 C3 173.5(5) . . . . ? Er1 C1 C2 C16 -4.4(10) . . . . ? Er1 C27 C28 C29 169.8(5) . . . . ? Er1 C27 C28 C42 -9.3(10) . . . . ? C58 Si1 C57 Er1 42(2) . . . . ? C59 Si1 C57 Er1 163.0(19) . . . . ? C60 Si1 C57 Er1 -81(2) . . . . ? O1 C53 C54 C55 9(3) . . . . ? O1 C53A C54A C55A -22(3) . . . . ? C53 O1 C56 C55 -27(3) . . . . ? C53 C54 C55 C56 -23(3) . . . . ? C54 C55 C56 O1 31(3) . . . . ? C56 O1 C53 C54 7(3) . . . . ? N1 C1 C2 C3 1.5(9) . . . . ? N1 C1 C2 C16 -176.3(8) . . . . ? N1 C9 C10 N2 174.2(7) . . . . ? N2 C11 C12 C13 -57(2) . . . . ? N2 C11A C12A C13A -60(3) . . . . ? C11 N2 C15 C14 -61(2) . . . . ? C11 N2 C10 C9 74.8(16) . . . . ? C11 C12 C13 C14 60(2) . . . . ? C12 C13 C14 C15 -62(3) . . . . ? C13 C14 C15 N2 63(3) . . . . ? C15 N2 C11 C12 58(2) . . . . ? C15 N2 C10 C9 -163.5(16) . . . . ? N3 C17 C18 C21 174.4(8) . . . . ? N3 C17 C19 C23 -175.2(8) . . . . ? N3 C17 C20 C25 179.8(7) . . . . ? N4 C35 C36 N5 178.7(14) . . . . ? N4 C27 C28 C29 -2.6(9) . . . . ? N4 C27 C28 C42 178.3(8) . . . . ? N4 C35A C36A N5 162(2) . . . . ? N5 C37 C38 C39 59(2) . . . . ? N5 C37A C38A C39A 74(3) . . . . ? C35 N4 C27 Er1 10.6(17) . . . . ? C35 N4 C27 C28 176.9(10) . . . . ? C35 N4 C34 C29 -176.6(9) . . . . ? C35 N4 C34 C33 4.9(16) . . . . ? C36 N5 C37 C38 -178.8(17) . . . . ? C36 N5 C41 C40 -175.4(15) . . . . ? C37 N5 C36 C35 -157.4(17) . . . . ? C37 N5 C41 C40 61(2) . . . . ? C37 C38 C39 C40 -67(2) . . . . ? C38 C39 C40 C41 68(2) . . . . ? C39 C40 C41 N5 -65(2) . . . . ? C41 N5 C36 C35 77.7(18) . . . . ? C41 N5 C37 C38 -56(2) . . . . ? N6 C43 C44 C47 172.7(11) . . . . ? N6 C43 C45 C49 -175.1(10) . . . . ? N6 C43 C46 C51 179.9(11) . . . . ? N6 C43A C44A C47A -177.7(19) . . . . ? N6 C43A C45A C49A -179.6(18) . . . . ? N6 C43A C46A C51A -173.4(19) . . . . ? C43 N6 C42 C28 -176.1(9) . . . . ? C43 C44 C47 C48 -56.8(16) . . . . ? C43 C44 C47 C52 62.5(15) . . . . ? C43 C45 C49 C48 59.2(15) . . . . ? C43 C45 C49 C50 -58.1(16) . . . . ? C43 C46 C51 C50 59.6(15) . . . . ? C43 C46 C51 C52 -59.5(16) . . . . ? C44 C43 C45 C49 -58.7(14) . . . . ? C44 C43 C46 C51 59.8(14) . . . . ? C44 C47 C48 C49 62.9(15) . . . . ? C44 C47 C52 C51 -65.2(15) . . . . ? C45 C43 C44 C47 56.3(14) . . . . ? C45 C43 C46 C51 -60.0(14) . . . . ? C45 C49 C50 C51 59.2(15) . . . . ? C46 C43 C44 C47 -61.5(14) . . . . ? C46 C43 C45 C49 59.2(14) . . . . ? C46 C51 C52 C47 64.3(15) . . . . ? C47 C48 C49 C45 -63.7(14) . . . . ? C47 C48 C49 C50 52.3(16) . . . . ? C48 C47 C52 C51 49.4(16) . . . . ? C48 C49 C50 C51 -55.0(16) . . . . ? C49 C50 C51 C46 -59.8(14) . . . . ? C49 C50 C51 C52 55.4(15) . . . . ? C50 C51 C52 C47 -51.3(15) . . . . ? C52 C47 C48 C49 -50.4(16) . . . . ? C1 N1 C8 C3 1.5(10) . . . . ? C1 N1 C8 C7 -179.5(9) . . . . ? C1 N1 C9 C10 99.5(10) . . . . ? C1 C2 C3 C4 179.9(10) . . . . ? C1 C2 C3 C8 -0.7(9) . . . . ? C1 C2 C16 N3 2.6(13) . . . . ? C2 C3 C4 C5 -180.0(10) . . . . ? C2 C3 C8 N1 -0.5(9) . . . . ? C2 C3 C8 C7 -179.5(8) . . . . ? C3 C2 C16 N3 -174.8(8) . . . . ? C3 C4 C5 C6 -1.0(15) . . . . ? C4 C3 C8 N1 179.1(7) . . . . ? C4 C3 C8 C7 0.1(12) . . . . ? C4 C5 C6 C7 0.9(16) . . . . ? C5 C6 C7 C8 -0.2(14) . . . . ? C6 C7 C8 N1 -179.1(9) . . . . ? C6 C7 C8 C3 -0.3(13) . . . . ? C8 N1 C1 Er1 -169.2(8) . . . . ? C8 N1 C1 C2 -1.8(10) . . . . ? C8 N1 C9 C10 -78.5(10) . . . . ? C8 C3 C4 C5 0.6(13) . . . . ? C9 N1 C1 Er1 12.5(15) . . . . ? C9 N1 C1 C2 179.9(7) . . . . ? C9 N1 C8 C3 179.8(7) . . . . ? C9 N1 C8 C7 -1.3(14) . . . . ? C10 N2 C11 C12 -178.8(15) . . . . ? C10 N2 C15 C14 179.0(14) . . . . ? C10 N2 C11A C12A -174.0(15) . . . . ? C10 N2 C15A C14A 175.5(17) . . . . ? C16 N3 C17 C18 118.3(8) . . . . ? C16 N3 C17 C19 -122.3(8) . . . . ? C16 N3 C17 C20 -4.0(10) . . . . ? C16 C2 C3 C4 -2.4(16) . . . . ? C16 C2 C3 C8 177.1(8) . . . . ? C17 N3 C16 C2 -179.2(7) . . . . ? C17 C18 C21 C22 -58.9(12) . . . . ? C17 C18 C21 C26 61.2(11) . . . . ? C17 C19 C23 C22 59.9(11) . . . . ? C17 C19 C23 C24 -62.1(11) . . . . ? C17 C20 C25 C24 61.9(11) . . . . ? C17 C20 C25 C26 -58.8(11) . . . . ? C18 C17 C19 C23 -58.2(10) . . . . ? C18 C17 C20 C25 58.8(9) . . . . ? C18 C21 C22 C23 63.0(12) . . . . ? C18 C21 C26 C25 -62.5(11) . . . . ? C19 C17 C18 C21 57.6(10) . . . . ? C19 C17 C20 C25 -61.5(10) . . . . ? C19 C23 C24 C25 61.9(12) . . . . ? C20 C17 C18 C21 -60.0(10) . . . . ? C20 C17 C19 C23 61.1(10) . . . . ? C20 C25 C26 C21 61.3(11) . . . . ? C21 C22 C23 C19 -63.7(11) . . . . ? C21 C22 C23 C24 56.9(11) . . . . ? C22 C21 C26 C25 55.8(12) . . . . ? C22 C23 C24 C25 -58.1(12) . . . . ? C23 C24 C25 C20 -61.2(12) . . . . ? C23 C24 C25 C26 58.2(11) . . . . ? C24 C25 C26 C21 -57.4(11) . . . . ? C26 C21 C22 C23 -55.4(12) . . . . ? C27 N4 C35 C36 -88.3(17) . . . . ? C27 N4 C34 C29 -3.1(10) . . . . ? C27 N4 C34 C33 178.4(9) . . . . ? C27 N4 C35A C36A -108(2) . . . . ? C27 C28 C29 C30 -176.8(10) . . . . ? C27 C28 C29 C34 0.9(10) . . . . ? C27 C28 C42 N6 1.8(13) . . . . ? C28 C29 C30 C31 179.0(10) . . . . ? C28 C29 C34 N4 1.3(9) . . . . ? C28 C29 C34 C33 179.9(8) . . . . ? C29 C28 C42 N6 -177.2(8) . . . . ? C29 C30 C31 C32 -1.5(16) . . . . ? C30 C29 C34 N4 179.4(8) . . . . ? C30 C29 C34 C33 -1.9(14) . . . . ? C30 C31 C32 C33 1.9(18) . . . . ? C31 C32 C33 C34 -2.1(17) . . . . ? C32 C33 C34 N4 -179.5(10) . . . . ? C32 C33 C34 C29 2.2(15) . . . . ? C34 N4 C35 C36 84.3(16) . . . . ? C34 N4 C27 Er1 -162.8(9) . . . . ? C34 N4 C27 C28 3.5(10) . . . . ? C34 N4 C35A C36A 67(3) . . . . ? C34 C29 C30 C31 1.6(14) . . . . ? C42 N6 C43 C44 110.8(12) . . . . ? C42 N6 C43 C45 -130.2(11) . . . . ? C42 N6 C43 C46 -9.8(16) . . . . ? C42 N6 C43A C44A 21(3) . . . . ? C42 N6 C43A C45A 142.7(17) . . . . ? C42 N6 C43A C46A -97(2) . . . . ? C42 C28 C29 C30 2.2(16) . . . . ? C42 C28 C29 C34 179.9(8) . . . . ? C43A N6 C42 C28 -177.3(14) . . . . ? C43A C44A C47A C48A -63(3) . . . . ? C43A C44A C47A C52A 57(3) . . . . ? C43A C45A C49A C48A 54(3) . . . . ? C43A C45A C49A C50A -61(2) . . . . ? C43A C46A C51A C50A 52(3) . . . . ? C43A C46A C51A C52A -66(3) . . . . ? C44A C43A C45A C49A -56(2) . . . . ? C44A C43A C46A C51A 65(2) . . . . ? C44A C47A C48A C49A 63(2) . . . . ? C44A C47A C52A C51A -62(3) . . . . ? C45A C43A C44A C47A 60(2) . . . . ? C45A C43A C46A C51A -53(2) . . . . ? C45A C49A C50A C51A 61(2) . . . . ? C46A C43A C44A C47A -58(2) . . . . ? C46A C43A C45A C49A 60(2) . . . . ? C46A C51A C52A C47A 65(2) . . . . ? C47A C48A C49A C45A -59(2) . . . . ? C47A C48A C49A C50A 52(2) . . . . ? C48A C47A C52A C51A 53(3) . . . . ? C48A C49A C50A C51A -53(2) . . . . ? C49A C50A C51A C46A -59(3) . . . . ? C49A C50A C51A C52A 55(3) . . . . ? C50A C51A C52A C47A -53(3) . . . . ? C52A C47A C48A C49A -54(3) . . . . ? C11A N2 C10 C9 62.2(19) . . . . ? C11A N2 C15A C14A -57(2) . . . . ? C11A C12A C13A C14A 46(3) . . . . ? C12A C13A C14A C15A -40(3) . . . . ? C13A C14A C15A N2 45(3) . . . . ? C15A N2 C10 C9 -174.9(16) . . . . ? C15A N2 C11A C12A 64(2) . . . . ? C35A N4 C27 Er1 12(2) . . . . ? C35A N4 C27 C28 178.5(15) . . . . ? C35A N4 C34 C29 -178.0(15) . . . . ? C35A N4 C34 C33 4(2) . . . . ? C36A N5 C37A C38A 157(3) . . . . ? C36A N5 C41A C40A -174(2) . . . . ? C37A N5 C36A C35A -174(3) . . . . ? C37A N5 C41A C40A 72(3) . . . . ? C37A C38A C39A C40A -68(3) . . . . ? C38A C39A C40A C41A 68(4) . . . . ? C39A C40A C41A N5 -69(4) . . . . ? C41A N5 C36A C35A 71(3) . . . . ? C41A N5 C37A C38A -78(3) . . . . ? C53A O1 C56A C55A -30(3) . . . . ? C53A C54A C55A C56A 5(3) . . . . ? C54A C55A C56A O1 16(4) . . . . ? C56A O1 C53A C54A 28(2) . . . . ? C58A Si1 C57A Er1 56(5) . . . . ? C59A Si1 C57A Er1 179(4) . . . . ? C60A Si1 C57A Er1 -59(5) . . . . ? C1A C1B C1C C1D 163(4) . . . . ? C1B C1C C1D C1E 74(5) . . . . ? C1C C1D C1E C1F 176(5) . . . . ? _shelx_res_file ; TITL mo_20181129a_0m_a.res in P-1 3b.res created by SHELXL-2018/3 at 20:09:59 on 16-Apr-2024 CELL 0.71076 10.5537 12.7165 23.2549 103.079 94.752 94.696 ZERR 2 0.0091 0.0115 0.0203 0.037 0.036 0.027 LATT 1 SFAC C H Er N O Si UNIT 126 188 2 12 2 2 DFIX 1.52 C1A C1B C1B C1C C1C C1D C1D C1E C1E C1F SADI O1 C53A O1 C53 O1 C56A O1 C56 SADI N4 C35 N4 C35A DANG 2.53 C1A C1C C1D C1F SADI 0.04 C45 C48 C45 C50 C48 C50 SADI C1A C1B C1B C1C C1C C1D C1D C1E C1E C1F SADI C36A C35A C36 C35 SADI 0.04 C1A C1C C1C C1E C1B C1D C1D C1F SIMU C1A C1B C1C C1D C1E C1F SADI C49 C45 C49 C48 C49 C50 SADI N5 C36A N5 C36 N5 C41 N5 C41A N5 C37A N5 C37 RIGU C1A C1B C1C C1D C1E C1F SIMU 0.01 0.02 2 O1 > C56 C53A > C56A SADI C41 C40 C41A C40A C40A C39A C40 C39 C39 C38 C39A C38A C38A C37A C38 C37 SIMU 0.01 0.02 2 N4 > C41 C35A > C41A SADI Er1 C57 Er1 C57A SADI Si1 C57A Si1 C57 Si1 C60A Si1 C60 Si1 C58 Si1 C58A Si1 C59 Si1 C59A SIMU 0.01 0.02 2 Si1 > C60 C57A > C60A SIMU 0.01 0.02 2 N2 > C15 C11A > C15A SADI N2 C11 N2 C11A N2 C15A N2 C15 SADI C12 C11 C12A C11A C13 C12 C13A C12A C14 C13 C14A C13A C15A C14A C15 C14 SADI N6 C43 N6 C43A SIMU 0.01 0.02 2 C43 C44 C45 C46 C47 C48 C49 C50 C51 C52 C43A C44A C45A = C46A C47A C48A C49A C50A C51A C52A N6 DANG 2.54 C1B C1D C1C C1E L.S. 10 PLAN 2 SIZE 0.19 0.2 0.22 TEMP 26.85 CONF FREE C56A C54A FREE C56 C54 MORE -1 BOND $H fmap 2 acta OMIT -3 50 OMIT 10 -12 2 REM REM REM SAME 0.02 0.04 Er1 Si1 C57A > C60A WGHT 0.041000 16.410400 FVAR 0.26303 0.50659 0.67127 0.68190 0.68640 0.51949 ER1 3 0.767405 0.782272 0.250228 11.00000 0.05183 0.04353 = 0.03910 0.00961 0.00484 0.01021 SI1 6 0.784406 0.815257 0.088332 11.00000 0.11747 0.06097 = 0.04706 0.01442 0.00022 -0.00379 PART 1 C57 1 0.841841 0.820992 0.163833 41.00000 0.10289 0.05557 = 0.04304 0.02459 0.01465 0.01568 AFIX 23 H57A 2 0.877948 0.896028 0.177805 41.00000 -1.20000 H57B 2 0.915194 0.779740 0.159173 41.00000 -1.20000 AFIX 0 C58 1 0.626711 0.862525 0.082264 41.00000 0.11536 0.09351 = 0.07800 0.02412 -0.01288 -0.01644 AFIX 33 H58A 2 0.599324 0.858241 0.041317 41.00000 -1.50000 H58B 2 0.567131 0.817843 0.097832 41.00000 -1.50000 H58C 2 0.630521 0.936415 0.104445 41.00000 -1.50000 AFIX 0 C59 1 0.888509 0.897501 0.051175 41.00000 0.13944 0.07610 = 0.05716 0.01701 0.00506 0.00461 AFIX 33 H59A 2 0.852064 0.890620 0.011117 41.00000 -1.50000 H59B 2 0.895677 0.972279 0.072272 41.00000 -1.50000 H59C 2 0.971781 0.872260 0.050863 41.00000 -1.50000 AFIX 0 C60 1 0.781810 0.677325 0.043492 41.00000 0.13968 0.08018 = 0.07630 0.00909 0.00807 -0.00926 AFIX 33 H60A 2 0.750966 0.674951 0.003159 41.00000 -1.50000 H60B 2 0.866697 0.655395 0.044881 41.00000 -1.50000 H60C 2 0.726399 0.629005 0.058827 41.00000 -1.50000 AFIX 0 SAME 0.02 0.04 O1 C53A > C56A PART 0 O1 5 0.881362 0.625521 0.242963 11.00000 0.08364 0.07559 = 0.09263 0.03778 0.03373 0.03747 PART 1 C53 1 0.991725 0.620142 0.210093 21.00000 0.10128 0.09200 = 0.11464 0.04248 0.02745 0.03110 AFIX 23 H53A 2 1.043725 0.689550 0.220155 21.00000 -1.20000 H53B 2 0.965398 0.601695 0.167759 21.00000 -1.20000 AFIX 0 C54 1 1.064703 0.535323 0.226684 21.00000 0.10272 0.10006 = 0.12088 0.04445 0.02159 0.02884 AFIX 23 H54A 2 1.144773 0.566868 0.250100 21.00000 -1.20000 H54B 2 1.082563 0.482966 0.191719 21.00000 -1.20000 AFIX 0 C55 1 0.972751 0.480415 0.264596 21.00000 0.10385 0.09637 = 0.12482 0.04799 0.01922 0.02900 AFIX 23 H55A 2 0.922469 0.415902 0.240443 21.00000 -1.20000 H55B 2 1.020126 0.461887 0.297842 21.00000 -1.20000 AFIX 0 C56 1 0.902774 0.556652 0.281990 21.00000 0.09581 0.08537 = 0.11508 0.05541 0.02312 0.03884 AFIX 23 H56A 2 0.942216 0.600869 0.319832 21.00000 -1.20000 H56B 2 0.820552 0.524192 0.288716 21.00000 -1.20000 AFIX 0 PART 0 N1 4 1.078666 0.924065 0.319813 11.00000 0.05143 0.05558 = 0.04041 0.01255 0.00898 -0.00998 SAME 0.02 0.04 N2 C11A > C15A N2 4 1.192035 1.107828 0.226138 11.00000 0.05294 0.07887 = 0.07222 0.04123 0.00870 -0.00894 PART 1 C11 1 1.109378 1.067435 0.170763 61.00000 0.06581 0.09042 = 0.07589 0.04345 0.01200 -0.01120 AFIX 23 H11A 2 1.027938 1.097213 0.174629 61.00000 -1.20000 H11B 2 1.093442 0.989055 0.163175 61.00000 -1.20000 AFIX 0 C12 1 1.168343 1.097760 0.118701 61.00000 0.06914 0.10039 = 0.08243 0.04378 0.00831 -0.01190 AFIX 23 H12A 2 1.109906 1.072211 0.082835 61.00000 -1.20000 H12B 2 1.246923 1.064096 0.112674 61.00000 -1.20000 AFIX 0 C13 1 1.196044 1.220539 0.131852 61.00000 0.07221 0.10174 = 0.08912 0.04949 0.00600 -0.01307 AFIX 23 H13A 2 1.117370 1.254341 0.137181 61.00000 -1.20000 H13B 2 1.234060 1.241754 0.099071 61.00000 -1.20000 AFIX 0 C14 1 1.288745 1.257078 0.188828 61.00000 0.07023 0.09823 = 0.09138 0.04632 0.00798 -0.01539 AFIX 23 H14A 2 1.366311 1.221384 0.184250 61.00000 -1.20000 H14B 2 1.311368 1.334961 0.197815 61.00000 -1.20000 AFIX 0 C15 1 1.218982 1.225217 0.238407 61.00000 0.06329 0.09016 = 0.08844 0.04237 0.00608 -0.01422 AFIX 23 H15A 2 1.271506 1.251225 0.276033 61.00000 -1.20000 H15B 2 1.139603 1.258579 0.241285 61.00000 -1.20000 AFIX 0 PART 0 N3 4 0.737713 0.764632 0.355898 11.00000 0.04989 0.03202 = 0.04816 0.01122 0.01622 0.00043 SAME 0.02 0.04 N4 N5 C35A > C41A N4 4 0.494842 0.587734 0.172061 11.00000 0.06307 0.03536 = 0.06515 0.00274 0.01541 -0.00535 N5 4 0.666579 0.355533 0.101540 11.00000 0.12867 0.07623 = 0.10338 0.00790 0.05050 0.03179 PART 1 C35 1 0.544485 0.483138 0.164010 31.00000 0.08007 0.03813 = 0.07521 0.00595 0.03084 0.00122 AFIX 23 H35A 2 0.474517 0.426934 0.160644 31.00000 -1.20000 H35B 2 0.602601 0.482382 0.198453 31.00000 -1.20000 AFIX 0 C36 1 0.614559 0.459211 0.108620 31.00000 0.09406 0.05199 = 0.08691 0.00955 0.04187 0.00864 AFIX 23 H36A 2 0.555969 0.458210 0.074039 31.00000 -1.20000 H36B 2 0.683359 0.516236 0.111554 31.00000 -1.20000 AFIX 0 C37 1 0.770128 0.350774 0.065755 31.00000 0.14666 0.10159 = 0.13136 0.00424 0.04422 0.04568 AFIX 23 H37A 2 0.837696 0.407535 0.084457 31.00000 -1.20000 H37B 2 0.741266 0.362658 0.027253 31.00000 -1.20000 AFIX 0 C38 1 0.823680 0.235839 0.057510 31.00000 0.15542 0.10382 = 0.13673 0.00786 0.03909 0.05058 AFIX 23 H38A 2 0.892825 0.231478 0.032340 31.00000 -1.20000 H38B 2 0.855489 0.223935 0.095623 31.00000 -1.20000 AFIX 0 C39 1 0.710426 0.150659 0.028288 31.00000 0.15868 0.09904 = 0.13584 0.00143 0.03542 0.05367 AFIX 23 H39A 2 0.671694 0.167755 -0.007343 31.00000 -1.20000 H39B 2 0.738872 0.078798 0.017792 31.00000 -1.20000 AFIX 0 C40 1 0.614979 0.155699 0.074677 31.00000 0.15658 0.09260 = 0.13303 0.00347 0.03406 0.04627 AFIX 23 H40A 2 0.656226 0.150158 0.112580 31.00000 -1.20000 H40B 2 0.545008 0.098517 0.061719 31.00000 -1.20000 AFIX 0 C41 1 0.567507 0.270199 0.078601 31.00000 0.14654 0.08719 = 0.12283 0.00593 0.03792 0.04289 AFIX 23 H41A 2 0.533813 0.275253 0.039335 31.00000 -1.20000 H41B 2 0.498606 0.278559 0.103882 31.00000 -1.20000 AFIX 0 SAME 0.02 0.04 N6 C43A > C52A PART 0 N6 4 0.616146 0.917642 0.253210 11.00000 0.04163 0.03707 = 0.04884 0.00625 0.00889 0.01048 PART 1 C43 1 0.634398 1.035803 0.281853 51.00000 0.05441 0.03279 = 0.05862 0.00600 0.00917 0.00872 C44 1 0.637788 1.046290 0.347491 51.00000 0.06752 0.04313 = 0.06631 0.00238 0.01071 0.00931 AFIX 23 H44A 2 0.699876 1.001550 0.359933 51.00000 -1.20000 H44B 2 0.554625 1.020929 0.356974 51.00000 -1.20000 AFIX 0 C45 1 0.760195 1.080066 0.266012 51.00000 0.06186 0.04276 = 0.07540 0.00684 0.01187 0.00798 AFIX 23 H45A 2 0.755292 1.072563 0.223417 51.00000 -1.20000 H45B 2 0.826847 1.037875 0.276925 51.00000 -1.20000 AFIX 0 C46 1 0.532055 1.103679 0.263793 51.00000 0.06131 0.04077 = 0.06969 0.00935 0.00400 0.00973 AFIX 23 H46A 2 0.449547 1.076087 0.272932 51.00000 -1.20000 H46B 2 0.527354 1.097510 0.221308 51.00000 -1.20000 AFIX 0 C47 1 0.674798 1.168556 0.381878 51.00000 0.07442 0.05535 = 0.07403 0.00422 0.00361 0.01645 AFIX 13 H47 2 0.680503 1.176232 0.424931 51.00000 -1.20000 AFIX 0 C48 1 0.801511 1.202883 0.362758 51.00000 0.07287 0.05388 = 0.08439 0.00605 -0.00251 0.00465 AFIX 23 H48A 2 0.831016 1.276086 0.385146 51.00000 -1.20000 H48B 2 0.863515 1.155455 0.372199 51.00000 -1.20000 AFIX 0 C49 1 0.795493 1.199825 0.297498 51.00000 0.06782 0.05527 = 0.08567 0.00587 0.00551 0.00577 AFIX 13 H49 2 0.877683 1.227558 0.286997 51.00000 -1.20000 AFIX 0 C50 1 0.689920 1.262635 0.280518 51.00000 0.06604 0.04973 = 0.08599 0.01154 0.00918 0.00842 AFIX 23 H50A 2 0.711381 1.338779 0.299820 51.00000 -1.20000 H50B 2 0.683721 1.256082 0.237979 51.00000 -1.20000 AFIX 0 C51 1 0.562640 1.225221 0.296994 51.00000 0.06457 0.04836 = 0.07557 0.00927 0.00792 0.01233 AFIX 13 H51 2 0.496553 1.268545 0.285481 51.00000 -1.20000 AFIX 0 C52 1 0.567115 1.227180 0.361104 51.00000 0.07101 0.05437 = 0.07848 0.00570 0.00483 0.01366 AFIX 23 H52A 2 0.486443 1.193603 0.368887 51.00000 -1.20000 H52B 2 0.577640 1.302000 0.383733 51.00000 -1.20000 AFIX 0 PART 0 C1 1 0.956337 0.875495 0.318182 11.00000 0.05520 0.04916 = 0.04537 0.01048 0.00394 -0.00502 C2 1 0.946163 0.862531 0.375820 11.00000 0.04599 0.05008 = 0.04237 0.01336 0.01009 -0.00046 C3 1 1.062961 0.906482 0.413196 11.00000 0.05956 0.04167 = 0.04861 0.01054 0.01332 0.00473 C4 1 1.109373 0.917552 0.472074 11.00000 0.08423 0.06124 = 0.04261 0.01226 0.00625 0.01077 AFIX 43 H4 2 1.058752 0.892371 0.498021 11.00000 -1.20000 AFIX 0 C5 1 1.231566 0.966401 0.491546 11.00000 0.07742 0.07174 = 0.05511 0.00220 -0.00890 0.01498 AFIX 43 H5 2 1.262483 0.975026 0.531139 11.00000 -1.20000 AFIX 0 C6 1 1.308762 1.002656 0.453773 11.00000 0.06670 0.06165 = 0.07173 -0.00087 -0.01091 0.00223 AFIX 43 H6 2 1.391123 1.034364 0.468342 11.00000 -1.20000 AFIX 0 C7 1 1.268035 0.993428 0.395786 11.00000 0.05004 0.05582 = 0.06672 0.00640 0.00358 -0.00441 AFIX 43 H7 2 1.320681 1.018318 0.370480 11.00000 -1.20000 AFIX 0 C8 1 1.143564 0.944930 0.375570 11.00000 0.05087 0.05036 = 0.04872 0.00674 0.00297 0.00710 C9 1 1.132539 0.953130 0.269664 11.00000 0.05015 0.06325 = 0.04762 0.01362 0.01379 -0.00649 AFIX 23 H9A 2 1.085188 0.910492 0.233174 11.00000 -1.20000 H9B 2 1.220529 0.936277 0.269624 11.00000 -1.20000 AFIX 0 C10 1 1.128099 1.072443 0.271852 11.00000 0.06064 0.06452 = 0.06573 0.02344 0.02307 0.00782 AFIX 23 H10A 2 1.039474 1.087274 0.268065 11.00000 -1.20000 H10B 2 1.167328 1.114352 0.310276 11.00000 -1.20000 AFIX 0 C16 1 0.837370 0.809860 0.392676 11.00000 0.05721 0.04581 = 0.04068 0.01209 0.01358 -0.00650 AFIX 43 H16 2 0.836705 0.807253 0.432296 11.00000 -1.20000 AFIX 0 C17 1 0.625075 0.711447 0.377350 11.00000 0.05961 0.03576 = 0.03911 0.00214 0.01837 -0.00391 C18 1 0.512038 0.771405 0.365739 11.00000 0.06397 0.05239 = 0.09745 0.02865 0.02650 0.00724 AFIX 23 H18A 2 0.501744 0.774076 0.324273 11.00000 -1.20000 H18B 2 0.525663 0.845272 0.389680 11.00000 -1.20000 AFIX 0 C19 1 0.604427 0.593368 0.341786 11.00000 0.07773 0.03133 = 0.07240 0.00320 0.02081 -0.00707 AFIX 23 H19A 2 0.596050 0.590903 0.299635 11.00000 -1.20000 H19B 2 0.677417 0.555834 0.350547 11.00000 -1.20000 AFIX 0 C20 1 0.641202 0.708340 0.442667 11.00000 0.07208 0.05705 = 0.06079 0.01414 0.02059 -0.00935 AFIX 23 H20A 2 0.657907 0.781694 0.467115 11.00000 -1.20000 H20B 2 0.713490 0.669116 0.450170 11.00000 -1.20000 AFIX 0 C21 1 0.389854 0.711604 0.381624 11.00000 0.06432 0.07431 = 0.12805 0.04284 0.02876 0.01253 AFIX 13 H21 2 0.315094 0.748895 0.373480 11.00000 -1.20000 AFIX 0 C22 1 0.373262 0.596515 0.343811 11.00000 0.07198 0.10581 = 0.10029 0.03041 0.00699 -0.03751 AFIX 23 H22A 2 0.294551 0.558936 0.351024 11.00000 -1.20000 H22B 2 0.367482 0.597934 0.302152 11.00000 -1.20000 AFIX 0 C23 1 0.483283 0.537572 0.358182 11.00000 0.08378 0.03927 = 0.09884 0.00209 0.02021 -0.01376 AFIX 13 H23 2 0.469202 0.462492 0.334619 11.00000 -1.20000 AFIX 0 C24 1 0.499427 0.537269 0.422280 11.00000 0.08383 0.05644 = 0.10401 0.03292 0.02668 -0.00661 AFIX 23 H24A 2 0.572882 0.499818 0.430452 11.00000 -1.20000 H24B 2 0.424360 0.499046 0.432505 11.00000 -1.20000 AFIX 0 C25 1 0.518150 0.651697 0.459023 11.00000 0.10455 0.07225 = 0.06521 0.02496 0.03255 -0.00538 AFIX 13 H25 2 0.528031 0.651277 0.501243 11.00000 -1.20000 AFIX 0 C26 1 0.408251 0.712250 0.446631 11.00000 0.08740 0.07003 = 0.11728 0.02649 0.05822 0.00012 AFIX 23 H26A 2 0.423793 0.786534 0.469918 11.00000 -1.20000 H26B 2 0.331229 0.678975 0.458065 11.00000 -1.20000 AFIX 0 C27 1 0.561356 0.684331 0.202381 11.00000 0.05584 0.03959 = 0.05319 -0.00322 0.00625 -0.00256 C28 1 0.479695 0.762410 0.195915 11.00000 0.03952 0.03794 = 0.06686 0.00144 0.01531 -0.00065 C29 1 0.366021 0.712924 0.159321 11.00000 0.04438 0.05977 = 0.05459 0.00544 0.00815 0.00348 C30 1 0.257868 0.749990 0.136619 11.00000 0.06994 0.06883 = 0.07304 0.00049 0.00908 0.00206 AFIX 43 H30 2 0.247962 0.823732 0.145313 11.00000 -1.20000 AFIX 0 C31 1 0.162575 0.674366 0.100035 11.00000 0.06838 0.11030 = 0.07900 0.00685 0.00086 0.00104 AFIX 43 H31 2 0.088133 0.697671 0.085117 11.00000 -1.20000 AFIX 0 C32 1 0.180535 0.565437 0.086503 11.00000 0.06706 0.10306 = 0.07629 -0.01639 0.00268 -0.02304 AFIX 43 H32 2 0.118298 0.516446 0.061416 11.00000 -1.20000 AFIX 0 C33 1 0.285582 0.527848 0.108545 11.00000 0.06234 0.06489 = 0.07216 -0.00687 0.00905 -0.01128 AFIX 43 H33 2 0.294521 0.453935 0.099927 11.00000 -1.20000 AFIX 0 C34 1 0.379928 0.601987 0.144354 11.00000 0.05825 0.04378 = 0.05496 -0.00489 0.00736 -0.00991 C42 1 0.509370 0.876127 0.222163 11.00000 0.03570 0.04564 = 0.05519 0.00623 0.00905 0.00898 AFIX 43 H42 2 0.448265 0.922531 0.216494 11.00000 -1.20000 AFIX 0 PART 2 C43A 1 0.639395 1.035810 0.281601 -51.00000 0.05748 0.03789 = 0.06324 0.00552 0.00873 0.00852 C44A 1 0.517986 1.087733 0.289276 -51.00000 0.06281 0.04371 = 0.07231 0.00383 0.00837 0.00930 AFIX 23 H44C 2 0.468267 1.054761 0.315071 -51.00000 -1.20000 H44D 2 0.467801 1.075875 0.251072 -51.00000 -1.20000 AFIX 0 C45A 1 0.715152 1.052766 0.341315 -51.00000 0.06724 0.04721 = 0.07222 0.00458 0.00270 0.00852 AFIX 23 H45C 2 0.795579 1.021808 0.335981 -51.00000 -1.20000 H45D 2 0.668280 1.014056 0.365682 -51.00000 -1.20000 AFIX 0 C46A 1 0.713791 1.093475 0.241868 -51.00000 0.06335 0.04714 = 0.07232 0.00490 0.01004 0.00427 AFIX 23 H46C 2 0.661075 1.089066 0.205025 -51.00000 -1.20000 H46D 2 0.789518 1.057458 0.232343 -51.00000 -1.20000 AFIX 0 C47A 1 0.547835 1.213471 0.317011 -51.00000 0.06606 0.04915 = 0.07805 0.00696 0.00608 0.01125 AFIX 13 H47A 2 0.468357 1.248082 0.320875 -51.00000 -1.20000 AFIX 0 C48A 1 0.617534 1.221316 0.377200 -51.00000 0.07031 0.05332 = 0.07595 0.00487 0.00508 0.01497 AFIX 23 H48C 2 0.563440 1.184497 0.399870 -51.00000 -1.20000 H48D 2 0.633410 1.297098 0.398086 -51.00000 -1.20000 AFIX 0 C49A 1 0.742954 1.172501 0.374141 -51.00000 0.06908 0.05232 = 0.07491 0.00592 0.00501 0.00847 AFIX 13 H49A 2 0.789431 1.181633 0.413510 -51.00000 -1.20000 AFIX 0 C50A 1 0.821017 1.221889 0.332924 -51.00000 0.06723 0.05300 = 0.08019 0.00472 0.00673 0.00708 AFIX 23 H50C 2 0.846228 1.297833 0.351585 -51.00000 -1.20000 H50D 2 0.898418 1.186003 0.328170 -51.00000 -1.20000 AFIX 0 C51A 1 0.753627 1.214094 0.273083 -51.00000 0.06706 0.04976 = 0.08170 0.00923 0.00762 0.00748 AFIX 13 H51A 2 0.807757 1.249194 0.249099 -51.00000 -1.20000 AFIX 0 C52A 1 0.629216 1.261303 0.277384 -51.00000 0.06761 0.05093 = 0.08380 0.00958 0.00410 0.01012 AFIX 23 H52C 2 0.583590 1.247961 0.238046 -51.00000 -1.20000 H52D 2 0.645002 1.339235 0.292840 -51.00000 -1.20000 AFIX 0 C11A 1 1.142002 1.059218 0.165233 -61.00000 0.06606 0.09043 = 0.07513 0.04129 0.01066 -0.00913 AFIX 23 H11C 2 1.056682 1.079773 0.157980 -61.00000 -1.20000 H11D 2 1.135948 0.980794 0.158642 -61.00000 -1.20000 AFIX 0 C12A 1 1.226708 1.095137 0.122209 -61.00000 0.06975 0.10039 = 0.08173 0.04335 0.00962 -0.01164 AFIX 23 H12C 2 1.311277 1.072338 0.128328 -61.00000 -1.20000 H12D 2 1.191355 1.061251 0.081783 -61.00000 -1.20000 AFIX 0 C13A 1 1.236304 1.216954 0.131469 -61.00000 0.07125 0.10145 = 0.08938 0.04839 0.00746 -0.01335 AFIX 23 H13C 2 1.157131 1.236966 0.114691 -61.00000 -1.20000 H13D 2 1.304527 1.239705 0.110044 -61.00000 -1.20000 AFIX 0 C14A 1 1.261873 1.277611 0.196266 -61.00000 0.06961 0.09684 = 0.09204 0.04500 0.00838 -0.01372 AFIX 23 H14C 2 1.352708 1.282434 0.208490 -61.00000 -1.20000 H14D 2 1.238781 1.350964 0.200042 -61.00000 -1.20000 AFIX 0 C15A 1 1.189508 1.225040 0.237531 -61.00000 0.06331 0.09009 = 0.08753 0.04259 0.00912 -0.01447 AFIX 23 H15C 2 1.225545 1.257156 0.278065 -61.00000 -1.20000 H15D 2 1.101248 1.240921 0.233961 -61.00000 -1.20000 AFIX 0 C35A 1 0.546927 10.484369 0.166308 -31.00000 0.08152 0.04114 = 0.07658 0.00606 0.03115 0.00258 AFIX 23 H35C 2 0.484765 0.432903 0.176517 -31.00000 -1.20000 H35D 2 0.622831 0.493398 0.194206 -31.00000 -1.20000 AFIX 0 C36A 1 0.581179 0.438732 0.104170 -31.00000 0.09536 0.05221 = 0.08662 0.00782 0.03954 0.00899 AFIX 23 H36C 2 0.503385 0.408909 0.078437 -31.00000 -1.20000 H36D 2 0.620830 0.497311 0.089230 -31.00000 -1.20000 AFIX 0 C37A 1 0.696024 0.333293 0.039355 -31.00000 0.14696 0.09457 = 0.12548 0.00759 0.04279 0.04580 AFIX 23 H37C 2 0.703774 0.399883 0.025631 -31.00000 -1.20000 H37D 2 0.629215 0.283174 0.013865 -31.00000 -1.20000 AFIX 0 C38A 1 0.826507 0.281945 0.038836 -31.00000 0.15481 0.10025 = 0.13409 0.00796 0.04021 0.04950 AFIX 23 H38C 2 0.862931 0.278398 0.001576 -31.00000 -1.20000 H38D 2 0.888120 0.321237 0.071436 -31.00000 -1.20000 AFIX 0 C39A 1 0.779981 0.166412 0.046708 -31.00000 0.15595 0.09622 = 0.13455 0.00305 0.03581 0.05056 AFIX 23 H39C 2 0.708075 0.132870 0.017864 -31.00000 -1.20000 H39D 2 0.848304 0.119500 0.042691 -31.00000 -1.20000 AFIX 0 C40A 1 0.739982 0.189591 0.110771 -31.00000 0.15508 0.09517 = 0.13402 0.00544 0.03686 0.05036 AFIX 23 H40C 2 0.808671 0.232592 0.138617 -31.00000 -1.20000 H40D 2 0.719538 0.122177 0.122488 -31.00000 -1.20000 AFIX 0 C41A 1 0.619190 0.253688 0.109661 -31.00000 0.14920 0.08887 = 0.12503 0.00542 0.03872 0.04341 AFIX 23 H41C 2 0.555738 0.216884 0.077252 -31.00000 -1.20000 H41D 2 0.580947 0.261539 0.146721 -31.00000 -1.20000 AFIX 0 C53A 1 0.913091 0.562410 0.188127 -21.00000 0.10085 0.09485 = 0.11326 0.03700 0.02374 0.03124 AFIX 23 H53C 2 0.969533 0.605958 0.169697 -21.00000 -1.20000 H53D 2 0.836446 0.535451 0.161047 -21.00000 -1.20000 AFIX 0 C54A 1 0.978282 0.470009 0.202497 -21.00000 0.10616 0.10015 = 0.12216 0.03797 0.02277 0.02771 AFIX 23 H54C 2 1.048499 0.454230 0.178580 -21.00000 -1.20000 H54D 2 0.918759 0.405142 0.196001 -21.00000 -1.20000 AFIX 0 C55A 1 1.028565 0.512280 0.270398 -21.00000 0.10223 0.10150 = 0.12362 0.04717 0.01932 0.02665 AFIX 23 H55C 2 0.996325 0.463677 0.293754 -21.00000 -1.20000 H55D 2 1.121232 0.521542 0.276420 -21.00000 -1.20000 AFIX 0 C56A 1 0.983181 0.600854 0.282527 -21.00000 0.10059 0.08777 = 0.11792 0.05176 0.01623 0.03138 AFIX 23 H56C 2 1.053457 0.657219 0.287034 -21.00000 -1.20000 H56D 2 0.951895 0.607947 0.321143 -21.00000 -1.20000 AFIX 0 C57A 1 0.845950 0.816138 0.163340 -41.00000 0.10610 0.05741 = 0.04388 0.02139 0.01217 0.01193 AFIX 23 H57C 2 0.890349 0.888517 0.177262 -41.00000 -1.20000 H57D 2 0.913161 0.768357 0.157171 -41.00000 -1.20000 AFIX 0 C58A 1 0.656121 0.905018 0.090515 -41.00000 0.12368 0.07850 = 0.07719 0.01637 -0.01185 -0.01355 AFIX 33 H58D 2 0.623207 0.904739 0.050733 -41.00000 -1.50000 H58E 2 0.588705 0.879696 0.110883 -41.00000 -1.50000 H58F 2 0.689430 0.977514 0.111070 -41.00000 -1.50000 AFIX 0 C59A 1 0.896346 0.852563 0.039502 -41.00000 0.13786 0.08131 = 0.06312 0.00685 0.01302 0.01352 AFIX 33 H59D 2 0.851776 0.848823 0.001278 -41.00000 -1.50000 H59E 2 0.935382 0.925204 0.056044 -41.00000 -1.50000 H59F 2 0.961177 0.803423 0.035320 -41.00000 -1.50000 AFIX 0 C60A 1 0.707884 0.679210 0.052029 -41.00000 0.13769 0.07073 = 0.06694 0.01585 0.00732 -0.00627 AFIX 33 H60D 2 0.674928 0.678093 0.012136 -41.00000 -1.50000 H60E 2 0.769538 0.627568 0.051281 -41.00000 -1.50000 H60F 2 0.639082 0.660667 0.073644 -41.00000 -1.50000 AFIX 0 PART -1 C1A 1 0.854646 1.685087 0.576122 10.50000 0.22020 0.20960 = 0.17201 -0.02105 -0.08474 -0.04090 AFIX 137 H1AA 2 0.839333 1.751419 0.564855 10.50000 -1.50000 H1AB 2 0.909867 1.701187 0.612614 10.50000 -1.50000 H1AC 2 0.774904 1.648303 0.581460 10.50000 -1.50000 AFIX 0 C1B 1 0.917460 1.613102 0.527924 10.50000 0.22575 0.25059 = 0.22310 -0.00641 -0.06142 -0.00109 AFIX 23 H1BA 2 0.853654 1.582245 0.494590 10.50000 -1.20000 H1BB 2 0.982262 1.657447 0.514248 10.50000 -1.20000 AFIX 0 C1C 1 0.978603 1.522033 0.547403 10.50000 0.20886 0.21944 = 0.24477 0.00393 -0.05287 -0.03586 AFIX 23 H1CA 2 1.058011 1.551570 0.571923 10.50000 -1.20000 H1CB 2 0.922440 1.491121 0.571637 10.50000 -1.20000 AFIX 0 C1D 1 1.006181 1.432952 0.496488 10.50000 0.19852 0.21589 = 0.22861 0.03275 -0.01473 -0.03526 AFIX 23 H1DA 2 0.930297 1.413167 0.468253 10.50000 -1.20000 H1DB 2 1.022497 1.369716 0.511622 10.50000 -1.20000 AFIX 0 C1E 1 1.117469 1.460550 0.463985 10.50000 0.19221 0.16978 = 0.25244 0.06873 -0.03324 -0.05542 AFIX 23 H1EA 2 1.192660 1.484546 0.492368 10.50000 -1.20000 H1EB 2 1.099013 1.520441 0.446262 10.50000 -1.20000 AFIX 0 C1F 1 1.146800 1.366525 0.415910 10.50000 0.17413 0.19700 = 0.24940 0.07014 0.02035 -0.08778 AFIX 3 H1FA 2 1.104500 1.343065 0.376320 10.50000 -1.50000 H1FB 2 1.138080 1.308385 0.435860 10.50000 -1.50000 H1FC 2 1.235800 1.386925 0.414250 10.50000 -1.50000 AFIX 0 HKLF 4 REM mo_20181129a_0m_a.res in P-1 REM wR2 = 0.1589, GooF = S = 1.184, Restrained GooF = 1.153 for all data REM R1 = 0.0774 for 8625 Fo > 4sig(Fo) and 0.1006 for all 10554 data REM 951 parameters refined using 1214 restraints END WGHT 0.0411 16.3998 REM Highest difference peak 1.587, deepest hole -1.591, 1-sigma level 0.106 Q1 1 0.8523 0.7567 0.2567 11.00000 0.05 1.59 Q2 1 0.6829 0.8188 0.2456 11.00000 0.05 1.51 ; _shelx_res_checksum 65201 _shelx_hkl_file ; -2 0 0 1584.28 47.3885 7 -2 0 0 1490.03 46.7619 6 2 0 0 1657.54 46.8273 4 2 0 0 1552.47 46.8184 6 2 0 0 1792.41 46.9674 5 -3 0 0 663.011 21.9366 6 -3 0 0 674.161 23.8810 7 3 0 0 674.759 22.1679 6 3 0 0 760.416 22.2300 5 3 0 0 719.468 22.0312 4 -4 0 0 375.978 16.3915 7 -4 0 0 377.452 13.8197 6 4 0 0 400.671 14.1445 6 4 0 0 403.821 14.1009 5 4 0 0 343.956 15.2655 4 -5 0 0 102.939 13.4131 7 -5 0 0 155.972 10.2853 6 5 0 0 140.513 10.0244 4 5 0 0 127.670 9.91773 5 -6 0 0 140.114 14.5804 3 -6 0 0 178.275 12.2554 6 -6 0 0 148.426 15.8957 7 6 0 0 162.078 11.5406 4 6 0 0 176.905 12.0311 5 -7 0 0 301.469 16.0578 6 -7 0 0 214.322 33.2989 7 -7 0 0 208.008 18.0884 3 7 0 0 273.526 15.5203 5 7 0 0 263.929 15.1401 4 -8 0 0 140.314 22.5947 7 -8 0 0 158.139 19.3509 3 8 0 0 190.581 16.2507 5 8 0 0 193.736 15.9645 4 -9 0 0 36.6016 10.9790 6 -9 0 0 6.62662 15.1587 3 9 0 0 28.0828 14.4847 4 9 0 0 28.3142 15.6506 5 -10 0 0 12.0400 17.9021 7 -10 0 0 20.9032 11.4150 6 -10 0 0 4.36052 15.2543 3 10 0 0 24.4829 13.9759 4 10 0 0 42.6757 15.4024 5 -11 0 0 42.0311 19.8651 7 -11 0 0 46.0319 13.5507 6 -11 0 0 18.2897 16.9376 3 11 0 0 47.6702 17.6262 5 11 0 0 46.4740 15.9021 4 -12 0 0 8.91887 11.9751 8 -12 0 0 13.9544 13.6117 6 12 0 0 11.8788 24.8762 5 12 0 0 18.7600 16.2985 4 -13 0 0 7.62300 13.6953 8 -13 0 0 64.6672 16.0319 6 13 0 0 33.1095 18.1305 4 13 0 0 17.9519 20.2023 5 13 -1 0 31.0193 20.0576 5 13 -1 0 25.3963 18.7126 4 -13 1 0 22.7366 15.4218 6 -13 1 0 4.85138 12.9584 8 12 -1 0 51.8133 18.2393 4 12 -1 0 56.7553 20.5003 5 -12 1 0 42.4758 13.5151 6 -12 1 0 43.0919 18.2297 3 -12 1 0 26.0716 12.1570 8 11 -1 0 50.9023 16.8919 5 11 -1 0 39.8792 16.0991 4 -11 1 0 24.3375 12.7927 6 -11 1 0 18.2179 11.5887 8 -11 1 0 24.2120 18.4203 3 -11 1 0 45.0918 20.5319 7 10 -1 0 42.6607 15.3154 5 10 -1 0 42.2859 14.9382 4 -10 1 0 28.2599 11.1312 6 -10 1 0 41.4440 10.9059 8 -10 1 0 29.3569 17.9100 3 -10 1 0 13.9409 17.7734 7 9 -1 0 73.4851 15.3451 4 9 -1 0 73.1060 15.7457 5 -9 1 0 61.5503 19.3711 7 -9 1 0 55.4208 17.8943 3 -9 1 0 55.0703 11.0760 8 -9 1 0 82.6207 17.2330 6 8 -1 0 88.4722 15.2883 4 -8 1 0 73.1094 17.8964 7 7 -1 0 219.658 14.9402 4 7 -1 0 238.537 14.8036 5 -7 1 0 214.841 18.5734 3 -7 1 0 276.913 14.9702 6 -7 1 0 211.858 20.2056 7 6 -1 0 54.1224 11.0848 4 6 -1 0 45.4828 9.32234 5 -6 1 0 61.0718 10.3100 6 5 -1 0 409.289 15.3436 5 5 -1 0 416.547 15.7035 4 -5 1 0 389.399 17.3423 3 -5 1 0 385.970 18.1135 7 -5 1 0 386.646 14.8003 6 4 -1 0 108.421 8.59271 4 4 -1 0 99.3735 8.21775 5 -4 1 0 112.994 7.97205 6 -4 1 0 101.421 10.6094 3 3 -1 0 1850.12 51.1064 5 3 -1 0 1744.60 51.1036 4 -3 1 0 1726.95 51.1232 8 -3 1 0 1649.42 50.7601 6 -3 1 0 1785.21 51.8242 3 -3 1 0 1679.01 51.9671 7 2 -1 0 6.74417 3.70163 5 2 -1 0 3.34785 4.36363 4 2 -1 0 -2.8770 4.76333 3 -2 1 0 -6.1267 4.69073 3 -2 1 0 0.39703 2.90261 8 -2 -1 0 4054.29 128.743 2 -2 -1 0 4346.69 129.634 7 -2 -1 0 4598.20 133.867 1 2 1 0 4444.35 133.323 1 2 1 0 4935.72 129.245 5 2 1 0 4581.73 128.963 4 -3 -1 0 626.173 18.2814 2 -3 -1 0 593.628 19.8909 6 -3 -1 0 605.943 21.6732 7 -3 -1 0 632.107 29.1479 1 -3 -1 0 632.281 18.3135 2 3 1 0 515.871 18.1529 2 3 1 0 629.928 19.3500 4 3 1 0 592.772 18.2549 2 3 1 0 692.399 19.9562 5 3 1 0 593.113 19.8790 6 -4 -1 0 154.276 9.59256 6 -4 -1 0 148.580 21.0000 1 -4 -1 0 138.131 12.2390 7 4 1 0 142.725 8.63216 4 4 1 0 164.664 9.92737 5 4 1 0 157.478 9.77760 6 -5 -1 0 364.328 14.8424 6 -5 -1 0 334.266 26.8698 1 -5 -1 0 329.517 17.4983 7 5 1 0 342.516 13.8668 4 5 1 0 354.698 15.0592 6 5 1 0 359.380 14.5788 5 -6 -1 0 365.044 19.3267 7 -6 -1 0 336.155 30.2727 1 -6 -1 0 299.954 30.2476 1 -6 -1 0 381.912 16.4311 6 6 1 0 370.808 15.4017 4 6 1 0 375.607 16.5077 6 6 1 0 349.829 15.8519 5 -7 -1 0 75.1802 14.6008 6 7 1 0 55.1421 11.7329 4 7 1 0 54.2479 12.1008 5 -8 -1 0 92.2505 18.4360 7 -8 -1 0 129.138 17.4641 6 8 1 0 136.325 16.1062 5 8 1 0 118.784 14.5685 4 -9 -1 0 18.6243 11.1252 6 -9 -1 0 -6.0943 14.3580 3 -9 -1 0 -22.486 17.8792 7 9 1 0 -1.2558 15.0448 5 9 1 0 19.6709 13.9419 4 -10 -1 0 135.985 19.6583 6 -10 -1 0 120.264 22.9180 7 10 1 0 120.106 17.0955 5 10 1 0 85.1942 15.0933 4 -11 -1 0 24.3479 12.9693 6 -11 -1 0 19.4886 18.8367 7 11 1 0 17.2957 17.1675 5 11 1 0 22.8436 15.7312 4 -12 -1 0 22.5714 13.5010 6 -12 -1 0 29.4946 16.6307 3 12 1 0 18.5803 15.9371 4 -13 -1 0 2.42967 13.0235 8 13 1 0 5.12825 21.4293 4 13 1 0 16.3525 21.1219 5 13 -2 0 26.3552 18.1784 4 -13 2 0 -1.5204 13.7954 8 -13 2 0 28.4973 15.0207 6 12 -2 0 34.3213 18.9721 5 -12 2 0 23.2259 11.9550 8 -12 2 0 41.2055 17.5606 3 -12 2 0 25.0984 13.8632 6 11 -2 0 67.5771 17.1119 5 11 -2 0 53.3493 16.2906 4 -11 2 0 46.9789 12.4155 6 -11 2 0 49.5597 17.9184 3 -11 2 0 59.9537 21.4221 7 -11 2 0 32.5961 11.4595 8 10 -2 0 46.3297 15.2201 4 10 -2 0 36.2503 14.6660 5 -10 2 0 24.6577 18.3886 7 -10 2 0 29.8562 16.1411 3 -10 2 0 39.1422 11.1149 6 -10 2 0 33.7909 10.6581 8 9 -2 0 52.5114 15.3209 5 9 -2 0 41.3560 15.3874 4 -9 2 0 22.0042 16.5557 3 -9 2 0 41.0080 10.4989 6 -9 2 0 33.1867 10.7203 8 -9 2 0 14.8172 18.7763 7 8 -2 0 90.3973 15.5394 5 8 -2 0 67.4993 14.5427 4 -8 2 0 47.3504 10.1055 8 -8 2 0 60.5264 17.7733 7 7 -2 0 104.530 13.2474 5 7 -2 0 75.8401 13.9260 4 -7 2 0 84.0708 14.6352 3 -7 2 0 81.1844 14.3125 8 -7 2 0 86.7038 15.7964 7 6 -2 0 710.853 24.2202 5 6 -2 0 707.859 24.4863 4 -6 2 0 713.851 23.3419 6 -6 2 0 701.484 24.6307 8 -6 2 0 723.115 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4 -12 5 0 37.1680 17.5017 3 -11 5 0 83.8669 21.9077 3 -11 5 0 107.703 24.7348 7 10 -5 0 23.0580 15.9367 4 -10 5 0 13.2287 15.7572 3 -10 5 0 22.0960 19.0095 7 -10 5 0 6.54007 11.4708 8 9 -5 0 105.953 16.6208 4 -9 5 0 99.5708 22.8896 7 -9 5 0 82.8258 16.5288 3 -9 5 0 109.589 18.8122 8 8 -5 0 42.7423 15.6004 4 8 -5 0 54.3383 21.8838 3 -8 5 0 26.9323 10.9958 8 -8 5 0 -2.3297 16.1631 3 7 -5 0 200.008 16.7142 4 7 -5 0 245.447 24.3675 3 -7 5 0 234.575 17.9751 8 -7 5 0 197.610 21.1728 3 6 -5 0 44.3566 12.0691 4 6 -5 0 28.2784 8.86597 8 6 -5 0 40.2173 16.8624 3 -6 5 0 11.0367 13.2712 3 5 -5 0 174.341 28.1492 1 5 -5 0 266.744 15.3900 8 5 -5 0 247.737 19.3635 3 5 -5 0 172.908 26.9780 1 5 -5 0 250.272 13.8807 4 -5 5 0 239.676 16.7911 3 -5 5 0 250.418 13.9819 8 4 -5 0 611.991 21.4679 8 4 -5 0 519.480 18.2599 2 4 -5 0 631.586 24.3005 3 4 -5 0 586.953 34.8408 1 4 -5 0 557.753 18.1834 2 4 -5 0 614.161 20.4783 4 4 -5 0 532.028 34.0915 1 -4 5 0 599.941 20.7765 8 -4 5 0 572.180 18.2375 2 3 -5 0 968.300 30.5953 2 3 -5 0 1116.42 46.5620 1 3 -5 0 1033.17 31.5590 4 3 -5 0 1096.95 34.5903 3 3 -5 0 1065.03 32.6059 8 3 -5 0 995.356 46.0101 1 -3 5 0 1045.54 30.4575 9 -3 5 0 1000.85 30.4346 9 -3 5 0 962.458 30.4521 2 -3 5 0 989.867 32.0568 8 -3 5 0 1035.10 30.5255 2 2 -5 0 1060.91 33.4740 2 2 -5 0 1139.57 33.3852 2 2 -5 0 1142.31 33.2234 9 2 -5 0 1189.54 34.8143 8 2 -5 0 1214.18 33.2164 9 2 -5 0 1171.76 49.4584 1 -2 5 0 1127.68 33.3884 2 -2 5 0 1069.79 33.2595 9 -2 5 0 1051.34 33.3016 2 -2 5 0 1104.25 34.4751 8 -2 5 0 1116.92 33.2873 9 1 -5 0 39.1484 4.58727 2 1 -5 0 31.9576 4.31972 9 1 -5 0 24.0383 4.13367 9 1 -5 0 47.6850 19.3990 1 1 -5 0 34.1401 4.46216 2 -1 5 0 44.9947 6.51550 6 -1 5 0 32.3250 4.17972 9 -1 5 0 37.1340 4.47044 2 -1 5 0 30.6185 4.10185 9 -1 5 0 38.5518 4.32424 2 0 -5 0 287.794 10.4679 9 0 -5 0 278.989 10.8329 2 0 -5 0 278.639 10.6198 9 0 -5 0 237.575 30.4088 1 0 -5 0 291.683 11.1618 6 0 -5 0 283.084 12.9664 8 0 -5 0 277.633 10.6741 2 0 5 0 281.592 11.1822 6 0 5 0 266.314 10.5520 2 0 5 0 273.935 10.5015 9 0 5 0 274.657 10.6693 2 0 5 0 268.414 13.6519 8 0 5 0 268.453 10.3554 9 -1 -5 0 6.18979 4.49782 6 -1 -5 0 -10.438 19.5783 1 -1 -5 0 3.30505 4.14690 2 -1 -5 0 -2.6827 3.77736 9 -1 -5 0 5.23002 4.02031 9 1 5 0 -1.4738 3.98389 9 1 5 0 6.83740 4.52271 6 1 5 0 12.2937 6.19871 8 1 5 0 -2.6841 4.13584 2 1 5 0 3.14098 3.90947 9 1 5 0 2.06981 4.10102 2 -2 -5 0 1079.81 32.0713 2 -2 -5 0 1084.96 32.7420 6 -2 -5 0 1053.54 51.6124 1 -2 -5 0 1083.70 33.2924 7 -2 -5 0 1080.88 31.9217 9 -2 -5 0 1075.71 33.6755 8 -2 -5 0 1057.37 31.8136 9 2 5 0 1056.79 31.9958 2 2 5 0 964.938 31.8744 2 2 5 0 1150.26 34.3621 8 2 5 0 1062.05 31.9984 5 2 5 0 1013.11 32.5920 6 2 5 0 991.326 31.7488 9 2 5 0 1119.23 31.9703 9 -3 -5 0 73.3387 10.7524 6 -3 -5 0 74.5967 7.98026 9 -3 -5 0 53.6527 12.4921 7 -3 -5 0 88.5814 7.80456 9 -3 -5 0 62.0622 8.12852 2 -3 -5 0 92.0437 27.0648 1 -3 -5 0 89.0379 12.5944 8 3 5 0 76.5162 10.3681 6 3 5 0 63.2184 8.20171 2 3 5 0 53.4886 8.72498 5 3 5 0 53.3759 7.98510 9 3 5 0 83.4708 8.22422 2 3 5 0 88.3269 7.95149 9 -4 -5 0 404.125 14.4615 9 -4 -5 0 412.367 17.2704 6 -4 -5 0 417.831 42.3123 1 -4 -5 0 419.556 19.1306 7 -4 -5 0 383.446 14.6792 9 -4 -5 0 431.432 18.6040 8 -4 -5 0 386.026 14.8657 2 -4 -5 0 417.391 15.0315 2 4 5 0 380.871 14.7251 9 4 5 0 411.710 16.8815 6 4 5 0 379.447 14.7829 2 4 5 0 409.936 16.1805 5 4 5 0 367.293 14.3355 9 4 5 0 369.213 14.6861 2 -5 -5 0 6.23451 6.33800 2 -5 -5 0 28.4429 9.14507 8 -5 -5 0 8.39179 32.8590 1 -5 -5 0 31.4099 8.28658 6 -5 -5 0 21.9997 12.5245 7 -5 -5 0 30.7489 6.52138 2 -5 -5 0 20.6232 5.81933 9 -5 -5 0 19.1456 6.05245 9 5 5 0 19.7214 6.06911 9 5 5 0 37.2738 10.6016 5 5 5 0 3.83562 8.29785 2 5 5 0 37.4863 10.2033 2 -6 -5 0 128.198 10.5110 9 -6 -5 0 128.515 10.9920 9 -6 -5 0 148.484 43.3237 1 -6 -5 0 119.552 18.0276 8 -6 -5 0 103.672 18.8706 7 -6 -5 0 143.936 40.7634 1 -6 -5 0 141.058 11.4895 2 -6 -5 0 141.179 16.5280 6 -6 -5 0 100.209 10.9845 2 6 5 0 141.194 10.8883 2 6 5 0 137.577 15.9225 6 6 5 0 130.928 14.7211 5 6 5 0 109.275 10.5732 2 -7 -5 0 -49.275 41.7658 1 -7 -5 0 -2.5834 11.0216 6 -7 -5 0 -16.232 41.3865 1 -7 -5 0 4.29745 7.83262 9 -7 -5 0 0.47258 7.11463 9 -7 -5 0 11.8734 7.40681 2 -7 -5 0 -10.628 11.2431 8 7 5 0 11.7693 7.38411 2 7 5 0 -3.4720 13.7988 5 7 5 0 -15.305 10.4227 6 -8 -5 0 57.1216 11.5372 8 -8 -5 0 57.9102 43.8591 1 -8 -5 0 69.4236 10.6818 2 -8 -5 0 58.4323 7.89494 2 -8 -5 0 64.3689 10.0693 9 -8 -5 0 66.7848 12.7347 6 -8 -5 0 50.5941 7.06053 9 -8 -5 0 58.6903 17.2658 7 8 5 0 63.1964 10.0298 2 8 5 0 68.3004 11.5004 6 8 5 0 77.8869 15.9252 5 -9 -5 0 -34.641 49.2356 1 -9 -5 0 36.5233 11.8374 6 -9 -5 0 15.5965 7.58267 2 -9 -5 0 28.6056 11.2663 8 -9 -5 0 23.7914 7.82598 2 9 5 0 26.3331 6.67827 2 9 5 0 25.0944 14.9860 5 -10 -5 0 163.277 61.9667 1 -10 -5 0 23.6761 7.82510 2 -10 -5 0 13.1769 7.36259 9 -10 -5 0 31.2788 11.9388 8 -10 -5 0 32.1847 7.95449 2 -10 -5 0 30.1399 18.8710 7 -10 -5 0 33.3130 13.1000 6 10 5 0 22.7746 16.3695 5 -11 -5 0 38.8187 13.8548 6 -11 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162.982 9.45229 2 -5 6 0 151.065 9.06474 2 4 -6 0 138.800 25.1290 1 4 -6 0 144.841 25.0115 1 4 -6 0 162.328 11.4234 4 4 -6 0 163.942 13.5431 8 4 -6 0 165.888 19.5408 3 -4 6 0 138.455 8.54193 2 -4 6 0 126.896 8.29744 9 -4 6 0 124.490 8.25975 9 -4 6 0 124.998 8.27289 2 3 -6 0 177.676 26.6853 1 3 -6 0 162.995 16.4393 3 3 -6 0 191.838 27.7021 1 -3 6 0 132.417 8.34179 9 -3 6 0 135.075 8.44307 2 -3 6 0 127.951 8.45247 2 -3 6 0 123.814 8.21811 9 2 -6 0 8.50596 24.6280 1 2 -6 0 11.6015 4.95017 2 -2 6 0 18.5832 4.96766 2 -2 6 0 23.7299 4.49673 6 1 -6 0 383.451 13.8441 9 1 -6 0 373.295 37.4194 1 1 -6 0 406.789 13.7349 9 1 -6 0 402.431 14.4563 6 1 -6 0 391.093 13.9719 2 1 -6 0 382.490 16.2530 8 1 -6 0 376.869 14.1692 2 -1 6 0 388.634 17.0231 8 -1 6 0 380.031 14.1829 6 -1 6 0 389.872 13.9861 2 -1 6 0 388.043 13.8578 9 -1 6 0 390.086 13.8523 9 -1 6 0 401.123 13.9743 2 0 -6 0 454.628 15.0177 9 0 -6 0 425.376 17.1332 8 0 -6 0 443.587 15.4261 2 0 -6 0 422.785 39.9074 1 0 -6 0 433.713 15.2553 2 0 -6 0 423.637 15.0058 9 0 -6 0 475.621 15.8059 6 0 6 0 435.229 15.6665 6 0 6 0 423.737 15.2880 2 0 6 0 414.686 14.9831 9 0 6 0 417.729 14.9651 9 0 6 0 396.753 15.1470 2 0 6 0 441.153 18.2364 8 -1 -6 0 300.264 15.5471 8 -1 -6 0 334.112 13.0489 2 -1 -6 0 329.341 12.5010 9 -1 -6 0 328.111 12.8920 2 -1 -6 0 339.578 13.7393 6 -1 -6 0 346.068 12.6727 9 -1 -6 0 266.061 38.0280 1 1 6 0 324.634 12.7930 2 1 6 0 326.287 12.4422 9 1 6 0 328.950 12.8891 2 1 6 0 322.876 13.7936 6 1 6 0 324.839 12.5249 9 1 6 0 309.002 17.1211 8 -2 -6 0 22.5036 5.66162 2 -2 -6 0 16.4705 8.52037 7 -2 -6 0 15.9363 4.96629 9 -2 -6 0 36.3740 7.49509 8 -2 -6 0 17.6323 26.1851 1 -2 -6 0 19.0539 5.48607 2 -2 -6 0 23.7828 5.14201 9 -2 -6 0 19.7853 6.00861 6 2 6 0 22.5855 5.50803 2 2 6 0 26.3934 5.06618 9 2 6 0 10.1958 8.04718 8 2 6 0 21.1625 6.35821 5 2 6 0 6.02072 5.18439 9 2 6 0 18.5796 6.00082 6 2 6 0 24.3588 5.40326 2 -3 -6 0 496.764 17.2354 2 -3 -6 0 495.910 16.9177 9 -3 -6 0 489.618 20.0700 7 -3 -6 0 457.077 43.9585 1 -3 -6 0 495.083 18.9906 6 -3 -6 0 489.306 17.4779 2 -3 -6 0 489.587 17.0192 9 -3 -6 0 499.485 20.6574 8 3 6 0 460.274 17.0988 2 3 6 0 467.386 17.1482 2 3 6 0 464.266 16.8482 9 3 6 0 486.695 17.0485 9 3 6 0 481.593 18.8032 6 3 6 0 460.922 17.3435 5 -4 -6 0 60.2116 10.2139 2 -4 -6 0 46.6765 9.44665 8 -4 -6 0 62.9047 12.2160 7 -4 -6 0 80.4620 30.6644 1 -4 -6 0 72.5486 13.0734 6 -4 -6 0 38.8437 6.42704 9 -4 -6 0 47.7342 6.40361 9 -4 -6 0 38.7612 6.65427 2 4 6 0 28.6275 6.50721 9 4 6 0 62.0341 9.89158 2 4 6 0 62.9209 9.67724 9 4 6 0 73.2972 12.7922 6 4 6 0 66.0074 9.90321 5 4 6 0 39.4973 6.68545 2 -5 -6 0 164.246 18.1649 7 -5 -6 0 190.218 16.4978 6 -5 -6 0 194.830 12.6639 9 -5 -6 0 191.316 12.6816 2 -5 -6 0 187.874 45.5243 1 -5 -6 0 164.243 25.2021 8 -5 -6 0 208.211 40.3466 1 -5 -6 0 181.722 11.9794 9 -5 -6 0 158.238 12.2248 2 5 6 0 153.973 12.0615 9 5 6 0 170.745 12.1079 2 5 6 0 192.154 15.8670 6 5 6 0 195.361 11.9309 9 5 6 0 214.571 12.1327 2 5 6 0 177.909 14.4053 5 -6 -6 0 29.6202 44.3852 1 -6 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1.24520 11.2226 6 9 6 0 24.0617 7.47347 2 9 6 0 0.59940 14.9797 5 -10 -6 0 17.7296 7.84204 9 -10 -6 0 43.1551 13.4721 6 -10 -6 0 37.3192 11.9573 8 -10 -6 0 31.7328 8.59141 2 10 6 0 24.7209 16.2937 5 -11 -6 0 20.0557 8.76231 2 -11 -6 0 21.7775 8.77924 2 -11 -6 0 35.5981 14.9257 6 -11 -6 0 31.6257 12.7926 8 -11 -6 0 1.49447 8.46209 9 11 6 0 3.67075 24.8214 5 -12 -6 0 37.0412 16.8599 6 -12 -6 0 22.4297 10.0626 9 12 6 0 0.58665 20.9975 5 11 -7 0 38.5487 18.8961 4 -11 7 0 24.1100 18.8406 3 -11 7 0 8.33488 14.2055 8 10 -7 0 18.3024 17.1853 4 -10 7 0 11.7737 17.4252 3 9 -7 0 124.881 17.4092 4 -9 7 0 143.725 20.0984 8 -9 7 0 123.786 21.6882 3 8 -7 0 89.3742 15.6204 4 -8 7 0 101.352 18.8824 8 -8 7 0 78.5038 18.8756 3 7 -7 0 127.843 28.6230 3 7 -7 0 108.470 16.6037 4 7 -7 0 113.565 21.5811 8 7 -7 0 91.7756 29.3817 1 -7 7 0 134.541 19.7418 8 6 -7 0 82.6453 30.8253 1 6 -7 0 83.6024 29.8865 1 6 -7 0 113.601 15.0208 4 6 -7 0 100.997 23.1288 8 -6 7 0 75.6551 8.81454 2 5 -7 0 50.3166 8.98270 2 5 -7 0 40.4655 29.1080 1 5 -7 0 48.2955 6.14161 2 5 -7 0 34.9186 28.7512 1 -5 7 0 49.9970 8.59270 2 -5 7 0 61.3008 8.69059 9 -5 7 0 64.1567 8.79849 9 -5 7 0 81.9770 11.7800 2 4 -7 0 391.080 40.7982 1 4 -7 0 375.727 19.5388 8 4 -7 0 351.192 15.5826 2 4 -7 0 381.330 25.4848 3 -4 7 0 379.119 14.1880 9 -4 7 0 354.314 14.1834 9 -4 7 0 381.690 14.2637 2 -4 7 0 386.410 14.4579 2 -4 7 0 407.019 19.3132 8 3 -7 0 480.339 19.4068 8 3 -7 0 423.672 22.7145 3 3 -7 0 376.542 41.4499 1 3 -7 0 376.529 14.8660 9 3 -7 0 367.059 14.3705 9 3 -7 0 340.469 15.1881 2 3 -7 0 424.835 15.0324 2 3 -7 0 450.195 43.1689 1 -3 7 0 418.877 15.0697 2 -3 7 0 387.427 14.9058 9 -3 7 0 407.135 15.0340 2 -3 7 0 459.663 18.8695 8 -3 7 0 418.819 14.9440 9 2 -7 0 418.931 19.0166 8 2 -7 0 424.533 15.7752 2 2 -7 0 451.817 15.7010 2 2 -7 0 449.612 41.7001 1 2 -7 0 419.066 16.6384 6 2 -7 0 414.306 15.4361 9 2 -7 0 461.131 15.2279 9 -2 7 0 439.282 15.5612 9 -2 7 0 464.087 15.8007 2 -2 7 0 438.330 15.5794 6 -2 7 0 445.303 15.6067 9 -2 7 0 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20.6422 8 3 7 -4 33.1901 30.7646 1 3 7 -4 12.6841 7.70452 6 3 7 -4 7.99857 6.15621 2 3 7 -4 31.3148 5.95816 9 -3 -7 4 22.9420 5.96093 9 -3 -7 4 9.57236 6.82922 2 -3 -7 4 17.7266 9.29435 8 -3 -7 4 39.7570 32.8359 1 -3 -7 4 9.22016 6.18683 9 -3 -7 4 24.7228 7.66718 6 2 7 -4 473.767 17.1009 2 2 7 -4 465.650 16.6216 9 2 7 -4 480.364 17.1312 9 2 7 -4 471.194 18.7049 6 2 7 -4 453.863 16.9159 2 2 7 -4 401.180 47.3446 1 -2 -7 4 480.985 16.9064 9 -2 -7 4 482.710 47.7263 1 -2 -7 4 474.315 16.7206 9 -2 -7 4 456.848 20.6249 8 -2 -7 4 463.823 16.6941 2 -2 -7 4 492.344 17.4747 2 -2 -7 4 472.622 18.4213 6 1 7 -4 41.7845 28.4921 1 1 7 -4 15.6435 6.22070 6 1 7 -4 -0.9094 8.17354 8 1 7 -4 17.7968 5.25070 9 1 7 -4 14.0284 5.36454 2 1 7 -4 2.06921 5.59426 2 -1 -7 4 17.7211 5.57316 2 -1 -7 4 3.52239 5.87666 2 -1 -7 4 8.37546 29.2961 1 -1 -7 4 11.8688 5.25007 9 -1 -7 4 23.7956 6.39447 6 -1 -7 4 17.6639 7.97169 8 0 7 -4 628.762 21.9824 6 0 7 -4 683.648 21.5142 2 0 7 -4 656.291 21.3159 9 0 7 -4 631.837 21.1888 2 0 7 -4 560.210 47.7653 1 0 7 -4 644.277 24.6019 8 0 7 -4 658.185 21.1533 9 0 -7 4 658.347 21.0636 9 0 -7 4 633.371 21.0907 2 0 -7 4 688.540 21.2093 9 0 -7 4 653.157 22.6837 6 0 -7 4 676.017 21.5333 2 0 -7 4 619.585 23.7773 8 0 -7 4 700.334 48.7651 1 -1 7 -4 54.0808 7.93481 9 -1 7 -4 46.5799 8.35513 9 -1 7 -4 70.1467 13.6641 8 -1 7 -4 43.4494 6.04459 6 -1 7 -4 59.9739 8.12859 2 -1 7 -4 49.1333 27.9912 1 -1 7 -4 45.8134 5.85577 2 1 -7 4 45.3082 5.85313 2 1 -7 4 49.9671 7.25444 6 1 -7 4 68.0109 26.9142 1 1 -7 4 58.1602 7.95566 2 1 -7 4 64.5076 7.88261 9 1 -7 4 48.9028 7.95891 9 -2 7 -4 67.1902 8.42224 2 -2 7 -4 77.3000 8.52954 9 -2 7 -4 81.2362 8.23233 9 -2 7 -4 91.3191 8.17970 2 -2 7 -4 83.1824 28.2613 1 -2 7 -4 87.5244 9.71754 6 -2 7 -4 89.7417 12.7927 8 2 -7 4 82.8502 8.11153 2 2 -7 4 103.429 12.4993 8 2 -7 4 90.7307 16.0423 3 2 -7 4 68.9655 9.12664 2 2 -7 4 82.3900 8.03522 9 2 -7 4 91.5993 28.8369 1 2 -7 4 72.9943 7.90377 9 -3 7 -4 175.313 9.44486 9 -3 7 -4 178.825 13.4057 8 -3 7 -4 171.966 11.2815 6 -3 7 -4 185.005 9.85400 9 -3 7 -4 181.400 9.62062 2 -3 7 -4 163.425 9.86069 2 -3 7 -4 193.692 29.4141 1 3 -7 4 220.227 33.0760 1 3 -7 4 193.045 20.1980 3 3 -7 4 188.021 14.1557 8 3 -7 4 175.492 9.44288 2 3 -7 4 149.796 9.91905 2 -4 7 -4 146.616 13.7836 8 -4 7 -4 116.416 11.7152 6 -4 7 -4 121.529 9.13496 9 -4 7 -4 120.743 32.7446 1 -4 7 -4 135.156 8.77735 2 -4 7 -4 103.533 8.78490 9 4 -7 4 131.412 9.18868 2 4 -7 4 115.916 21.8514 3 4 -7 4 126.200 14.6301 8 -5 7 -4 122.463 8.85879 2 -5 7 -4 137.772 14.8343 8 5 -7 4 107.908 25.4921 3 5 -7 4 133.295 30.8798 1 5 -7 4 98.7665 15.4391 8 -6 7 -4 62.6665 16.5846 3 6 -7 4 57.7037 11.0230 5 6 -7 4 49.0208 10.3552 8 6 -7 4 75.8834 30.5759 1 6 -7 4 93.8069 22.9968 3 -7 7 -4 128.743 23.1676 3 -7 7 -4 160.255 18.0832 8 7 -7 4 102.952 13.3197 5 7 -7 4 132.206 27.5607 3 7 -7 4 122.649 19.6841 8 -8 7 -4 78.6327 16.6790 8 -8 7 -4 43.2875 17.7084 3 8 -7 4 81.5662 24.6107 3 8 -7 4 61.8771 13.1851 5 -9 7 -4 64.8560 18.5231 7 -9 7 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334.290 35.4450 1 -1 6 -4 306.286 15.8178 8 -1 6 -4 354.171 12.6646 2 -1 6 -4 337.305 12.5430 2 -1 6 -4 325.983 13.5205 6 -1 6 -4 348.845 12.6557 9 1 -6 4 359.260 12.4478 9 1 -6 4 341.625 12.4394 2 1 -6 4 322.859 15.1745 8 1 -6 4 343.449 12.2646 9 1 -6 4 325.726 35.5086 1 1 -6 4 347.237 12.7661 2 1 -6 4 335.467 14.4659 6 -2 6 -4 234.146 10.4498 9 -2 6 -4 248.811 13.3434 8 -2 6 -4 226.912 34.2154 1 -2 6 -4 243.667 11.8709 6 -2 6 -4 234.490 10.2141 9 -2 6 -4 220.451 10.2620 2 -2 6 -4 236.537 10.4041 2 2 -6 4 233.935 10.5703 2 2 -6 4 287.087 13.6036 8 2 -6 4 247.064 17.0928 3 2 -6 4 258.198 10.0241 9 2 -6 4 312.707 35.7845 1 2 -6 4 219.393 10.0248 2 -3 6 -4 337.744 12.1781 9 -3 6 -4 361.915 35.1102 1 -3 6 -4 325.340 12.0268 9 -3 6 -4 322.875 12.0524 2 -3 6 -4 335.383 14.9430 8 -3 6 -4 310.388 13.9946 6 -3 6 -4 328.283 12.1677 2 3 -6 4 310.607 35.6863 1 3 -6 4 333.456 20.5417 3 3 -6 4 320.465 11.9755 2 3 -6 4 328.457 15.1862 8 -4 6 -4 11.1077 21.4991 1 -4 6 -4 4.20905 4.57850 2 -4 6 -4 14.4069 4.33377 9 -4 6 -4 9.86270 4.43543 9 -4 6 -4 25.3873 4.64018 2 -4 6 -4 20.9922 10.7839 3 4 -6 4 49.8134 22.7495 1 4 -6 4 20.4931 6.99105 8 4 -6 4 11.8569 6.44593 5 4 -6 4 20.4511 4.45895 2 4 -6 4 12.2773 4.65767 2 4 -6 4 9.40569 14.1508 3 -5 6 -4 123.779 12.6472 8 -5 6 -4 101.496 7.30955 2 -5 6 -4 93.3636 27.5120 1 -5 6 -4 81.9473 17.9255 3 5 -6 4 69.7263 9.67534 5 5 -6 4 96.9093 20.4504 3 5 -6 4 92.6888 13.5975 8 -6 6 -4 264.844 16.0284 8 -6 6 -4 214.952 22.3239 3 6 -6 4 218.187 16.9443 8 6 -6 4 204.631 13.4969 5 6 -6 4 256.543 25.7129 3 -7 6 -4 42.2145 17.6498 3 -7 6 -4 40.3085 15.9920 7 7 -6 4 68.0991 12.9946 5 -8 6 -4 112.672 23.6039 7 -8 6 -4 114.226 23.4349 3 -8 6 -4 148.770 16.4884 8 8 -6 4 146.095 27.4432 3 8 -6 4 128.534 15.1323 5 -9 6 -4 11.6100 10.6410 8 -9 6 -4 15.1537 17.0353 7 -9 6 -4 9.85411 16.6902 3 -9 6 -4 9.79581 9.34739 6 9 -6 4 18.1359 12.9850 5 -10 6 -4 74.4099 19.6590 7 -10 6 -4 72.8055 18.3265 3 -10 6 -4 65.7965 10.9726 6 -10 6 -4 49.8455 12.3824 8 10 -6 4 72.6304 15.2814 5 -11 6 -4 29.1220 17.7618 3 -11 6 -4 32.1678 20.2460 7 11 -6 4 19.1044 16.1705 5 -12 6 -4 25.8193 14.0646 6 -12 6 -4 -1.6110 15.4312 8 -12 6 -4 57.8411 24.0917 7 12 -6 4 32.9049 22.7244 5 12 5 -4 21.5861 16.9322 4 -12 -5 4 32.5897 8.98209 9 -12 -5 4 17.8359 15.2558 6 11 5 -4 23.2057 15.4724 6 11 5 -4 28.8716 17.4996 5 11 5 -4 26.9766 15.0913 4 -11 -5 4 7.46522 6.92241 9 -11 -5 4 30.6120 13.6842 6 -11 -5 4 15.7851 8.35663 2 10 5 -4 50.3426 14.4780 4 10 5 -4 39.5933 16.1520 5 10 5 -4 13.8350 10.9707 6 10 5 -4 38.7667 8.44293 2 -10 -5 4 26.5177 16.6885 7 -10 -5 4 17.1187 7.04423 9 -10 -5 4 29.5257 8.17296 2 -10 -5 4 38.6039 12.5986 6 -10 -5 4 20.5006 7.44632 2 -10 -5 4 146.275 57.6815 1 -10 -5 4 22.5215 8.05396 9 9 5 -4 49.8159 14.7654 5 9 5 -4 34.4803 7.71247 2 9 5 -4 48.6203 13.8932 4 9 5 -4 16.8232 10.9476 6 -9 -5 4 32.2260 7.84383 2 -9 -5 4 27.2648 7.57779 9 -9 -5 4 37.5552 11.3128 6 -9 -5 4 23.6049 6.74338 9 -9 -5 4 38.4311 47.7098 1 8 5 -4 50.6190 10.7125 6 8 5 -4 88.5742 14.9164 4 8 5 -4 84.2955 15.5435 5 -8 -5 4 63.4711 11.3207 6 -8 -5 4 56.0300 15.8802 7 -8 -5 4 57.0773 12.5371 2 -8 -5 4 68.4681 10.2756 9 -8 -5 4 52.2836 7.78449 9 -8 -5 4 108.200 44.6754 1 7 5 -4 37.2296 10.3932 6 7 5 -4 24.6763 31.9921 1 7 5 -4 56.0536 14.1809 4 -7 -5 4 31.3922 7.64417 9 -7 -5 4 28.3535 7.78678 2 -7 -5 4 53.7508 10.8976 6 -7 -5 4 32.3364 7.60301 9 -7 -5 4 37.3411 40.6123 1 -7 -5 4 27.8848 15.5358 7 6 5 -4 210.962 15.0563 5 6 5 -4 207.728 15.7925 4 6 5 -4 178.831 34.0799 1 6 5 -4 218.322 11.5318 2 6 5 -4 228.560 16.5952 6 6 5 -4 169.129 12.0187 2 -6 -5 4 201.364 11.4778 2 -6 -5 4 222.718 16.9885 6 -6 -5 4 189.074 12.6373 2 -6 -5 4 244.542 42.8641 1 -6 -5 4 187.398 12.2207 9 -6 -5 4 180.819 12.1898 9 5 5 -4 17.3421 5.38006 9 5 5 -4 22.0439 7.82120 6 5 5 -4 29.8923 9.43999 5 5 5 -4 20.4598 5.77279 2 -5 -5 4 28.4624 37.8871 1 -5 -5 4 19.8234 5.68012 2 -5 -5 4 30.8682 7.87568 6 4 5 -4 401.641 14.6726 9 4 5 -4 362.202 17.8187 5 4 5 -4 415.416 15.1155 2 4 5 -4 414.897 15.2819 2 4 5 -4 435.044 15.5758 9 4 5 -4 443.118 17.4379 6 -4 -5 4 448.224 45.3938 1 -4 -5 4 437.172 15.2417 9 -4 -5 4 427.606 15.2629 9 -4 -5 4 431.784 15.5962 2 -4 -5 4 413.318 14.9372 2 -4 -5 4 444.043 17.3524 6 3 5 -4 81.8308 7.99248 2 3 5 -4 87.7757 7.55739 9 3 5 -4 76.5828 7.90124 5 3 5 -4 51.0250 26.2175 1 3 5 -4 71.0403 8.00332 2 3 5 -4 53.6308 8.60180 9 3 5 -4 95.1558 10.7771 6 -3 -5 4 70.1374 8.29384 2 -3 -5 4 78.5558 7.69746 2 -3 -5 4 104.679 13.0632 8 -3 -5 4 76.0257 7.96453 9 -3 -5 4 122.156 29.2731 1 -3 -5 4 97.7223 10.3605 6 -3 -5 4 76.1017 8.01969 9 2 5 -4 162.673 8.67839 2 2 5 -4 162.623 25.2009 1 2 5 -4 175.957 8.41401 9 2 5 -4 162.946 8.82754 9 2 5 -4 167.972 10.4103 6 2 5 -4 163.486 8.69994 2 -2 -5 4 160.771 8.49263 2 -2 -5 4 165.272 8.85242 2 -2 -5 4 163.665 8.52836 9 -2 -5 4 219.948 29.6473 1 -2 -5 4 178.704 10.4005 6 -2 -5 4 161.689 8.52033 9 -2 -5 4 175.776 12.6824 8 1 5 -4 186.343 10.0949 6 1 5 -4 185.176 8.88691 2 1 5 -4 178.502 8.95274 9 1 5 -4 189.692 8.61420 9 1 5 -4 230.111 28.6196 1 1 5 -4 189.521 8.87918 2 -1 -5 4 191.580 8.78498 9 -1 -5 4 196.661 12.2903 8 -1 -5 4 195.999 10.1100 6 -1 -5 4 190.936 9.00451 2 -1 -5 4 186.006 8.67912 9 -1 -5 4 189.340 31.3013 1 -1 -5 4 192.620 8.66911 2 0 5 -4 176.522 26.1713 1 0 5 -4 141.929 8.79370 6 0 5 -4 136.362 7.62485 2 0 5 -4 142.841 7.46392 9 0 5 -4 119.552 11.4887 8 0 5 -4 137.880 7.75191 2 0 5 -4 130.247 7.69677 9 0 -5 4 146.835 9.58870 6 0 -5 4 149.845 11.2667 8 0 -5 4 139.714 7.47885 9 0 -5 4 134.485 7.78625 2 0 -5 4 158.187 23.2872 1 0 -5 4 132.378 7.55810 9 0 -5 4 141.213 7.59686 2 -1 5 -4 358.114 12.5458 2 -1 5 -4 343.040 13.4419 6 -1 5 -4 338.411 14.8803 8 -1 5 -4 383.550 32.0574 1 -1 5 -4 357.551 12.3901 9 -1 5 -4 360.837 12.5550 2 -1 5 -4 365.882 12.5964 9 1 -5 4 353.851 12.4613 2 1 -5 4 408.743 32.8550 1 1 -5 4 361.941 12.3719 9 1 -5 4 373.742 14.7456 8 1 -5 4 388.710 12.4263 9 1 -5 4 362.292 12.7434 2 -2 5 -4 291.239 29.2781 1 -2 5 -4 291.714 12.3443 6 -2 5 -4 311.908 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7.95992 2 -6 -6 10 24.6232 10.4091 6 -6 -6 10 8.48401 45.6865 1 5 6 -10 144.700 45.0710 1 5 6 -10 207.455 12.3668 9 5 6 -10 200.080 14.7147 9 5 6 -10 176.070 13.8807 2 5 6 -10 194.566 13.0453 2 5 6 -10 184.842 17.3128 6 -5 -6 10 208.738 13.7133 9 -5 -6 10 197.385 46.1383 1 -5 -6 10 180.381 14.5215 9 -5 -6 10 188.262 12.8079 2 -5 -6 10 235.026 17.0594 6 -5 -6 10 206.174 13.9613 2 4 6 -10 -2.9979 6.97844 2 4 6 -10 -9.7136 7.80293 9 4 6 -10 2.04417 8.52415 6 4 6 -10 46.5669 34.9128 1 4 6 -10 7.62825 6.44616 9 4 6 -10 1.31573 7.29918 2 -4 -6 10 17.3446 8.98065 6 -4 -6 10 3.86575 6.98807 2 -4 -6 10 7.38260 7.34682 2 -4 -6 10 37.6214 38.8051 1 -4 -6 10 0.08702 7.07524 9 -4 -6 10 3.71385 8.72432 9 3 6 -10 360.365 14.5991 9 3 6 -10 355.304 14.9701 2 3 6 -10 406.048 50.3776 1 3 6 -10 371.140 15.9720 9 3 6 -10 351.219 17.0581 6 3 6 -10 350.454 15.3809 2 -3 -6 10 364.686 15.0579 2 -3 -6 10 361.929 15.1382 9 -3 -6 10 361.508 15.2205 9 -3 -6 10 349.624 49.9317 1 -3 -6 10 368.935 17.9287 6 -3 -6 10 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36.3939 7.01488 2 -8 -5 10 98.1843 46.1335 1 -8 -5 10 40.2798 10.4025 6 7 5 -10 4.47222 38.5083 1 7 5 -10 -2.4339 7.33844 2 7 5 -10 9.92909 10.4964 6 7 5 -10 4.56125 8.71382 2 -7 -5 10 0.30906 9.83409 9 -7 -5 10 -0.9581 7.77137 2 -7 -5 10 27.0724 10.6253 6 -7 -5 10 61.3731 46.4859 1 -7 -5 10 -3.1280 8.44295 2 -7 -5 10 -3.6903 8.02414 9 6 5 -10 260.131 14.2437 2 6 5 -10 258.791 15.2949 2 6 5 -10 287.344 13.5294 9 6 5 -10 288.689 15.0724 9 6 5 -10 284.589 18.9837 6 -6 -5 10 224.429 55.4424 1 -6 -5 10 283.224 15.0676 2 -6 -5 10 271.913 14.0633 2 -6 -5 10 269.047 16.6533 9 -6 -5 10 260.707 14.7587 9 -6 -5 10 311.100 18.0562 6 5 5 -10 17.5398 7.77291 9 5 5 -10 29.4095 30.9966 1 5 5 -10 15.7182 7.53974 2 5 5 -10 14.1752 6.29387 9 5 5 -10 12.1402 6.85346 2 -5 -5 10 -6.9703 10.2196 9 -5 -5 10 30.8196 8.87709 6 -5 -5 10 4.84071 7.04727 9 -5 -5 10 18.2687 7.45748 2 -5 -5 10 7.34025 7.21071 2 -5 -5 10 11.4687 36.2454 1 4 5 -10 334.067 14.4381 2 4 5 -10 353.739 15.3134 9 4 5 -10 328.789 48.4817 1 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12.8251 2 2 -6 11 255.393 14.9554 8 2 -6 11 310.174 47.4555 1 2 -6 11 277.944 21.0012 3 2 -6 11 291.429 12.7238 9 2 -6 11 280.607 12.5017 9 -3 6 -11 125.256 10.6818 2 -3 6 -11 116.312 9.83367 2 -3 6 -11 119.433 10.2822 9 -3 6 -11 152.541 39.3423 1 -3 6 -11 110.794 11.0003 9 3 -6 11 107.363 19.6120 3 3 -6 11 115.933 22.4279 7 3 -6 11 117.813 9.08073 9 3 -6 11 89.4318 14.0129 5 3 -6 11 126.209 10.3178 2 -4 6 -11 55.7070 6.65712 9 -4 6 -11 62.2123 16.7604 3 -4 6 -11 37.4221 33.7305 1 -4 6 -11 58.7069 6.76300 2 -4 6 -11 48.6947 7.22709 9 -4 6 -11 57.3692 10.5048 2 4 -6 11 65.5574 10.9045 5 4 -6 11 82.6681 17.7879 3 4 -6 11 78.3990 34.2054 1 4 -6 11 55.8565 7.24054 2 -5 6 -11 242.632 13.3710 9 -5 6 -11 245.754 13.0667 2 -5 6 -11 241.425 24.8499 3 -5 6 -11 228.703 12.8646 9 -5 6 -11 234.447 39.4222 1 5 -6 11 248.612 12.6138 2 5 -6 11 217.352 16.0534 5 5 -6 11 230.890 12.5088 2 5 -6 11 276.668 25.4915 3 5 -6 11 268.491 39.8050 1 -6 6 -11 45.5585 34.6371 1 -6 6 -11 81.9777 10.8599 2 -6 6 -11 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124.277 15.2529 9 -8 -4 11 106.012 11.6457 9 7 4 -11 4.70215 8.54911 2 7 4 -11 1.45058 10.0814 6 7 4 -11 4.34316 7.47596 2 7 4 -11 44.1616 36.0418 1 -7 -4 11 25.1068 10.1517 6 -7 -4 11 14.2445 8.42889 2 -7 -4 11 -6.5890 10.0576 9 -7 -4 11 13.5082 44.2125 1 -7 -4 11 3.71657 8.11172 2 -7 -4 11 0.09244 7.78158 9 6 4 -11 189.310 11.1827 9 6 4 -11 185.196 19.8843 2 6 4 -11 164.862 12.2983 2 6 4 -11 183.162 13.4630 9 6 4 -11 147.819 22.8584 6 6 4 -11 142.422 55.5918 1 -6 -4 11 187.941 43.5618 1 -6 -4 11 174.534 12.9339 2 -6 -4 11 195.585 16.2495 6 -6 -4 11 176.894 13.1701 2 -6 -4 11 182.317 12.6979 9 5 4 -11 18.4429 7.04538 2 5 4 -11 22.5632 6.10820 9 5 4 -11 24.4380 7.15520 9 5 4 -11 20.4404 8.50836 6 5 4 -11 34.0150 7.39582 2 5 4 -11 38.0790 26.2036 1 -5 -4 11 16.0296 7.84557 9 -5 -4 11 13.5439 35.2130 1 -5 -4 11 32.1758 8.62876 6 -5 -4 11 30.2164 7.21964 2 -5 -4 11 22.4706 6.89255 9 -5 -4 11 20.2065 7.49977 2 4 4 -11 356.300 45.9055 1 4 4 -11 305.103 13.7334 2 4 4 -11 327.372 15.9176 6 4 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-3 -4 29 22.4444 12.1633 2 -3 -4 29 45.5106 12.1460 2 -3 -4 29 13.4963 10.1921 8 -3 -4 29 26.8720 11.0809 9 2 4 -29 36.8529 13.4422 9 2 4 -29 34.3500 13.3875 2 2 4 -29 19.7899 11.9666 2 -2 -4 29 48.1058 11.8021 2 -2 -4 29 9.68807 9.56732 8 -2 -4 29 33.6451 12.3051 2 -2 -4 29 24.3452 11.0127 9 1 4 -29 31.2405 13.2636 9 1 4 -29 20.5398 12.0127 2 1 4 -29 31.7691 13.2698 2 -1 -4 29 29.3228 11.7799 2 -1 -4 29 37.8246 11.0962 9 0 4 -29 0.70521 11.9037 2 0 4 -29 16.8496 13.1916 9 0 4 -29 30.8118 13.1483 2 0 4 -29 67.1154 109.145 1 0 -4 29 87.6943 97.5593 1 0 -4 29 32.3196 10.7400 9 0 -4 29 18.1795 13.1852 2 -1 4 -29 -3.0174 18.5655 2 -1 4 -29 17.0857 13.3910 9 -1 4 -29 34.7134 13.4039 2 1 -4 29 36.5214 11.1232 9 1 -4 29 -4.9340 23.5035 7 1 -4 29 35.2651 11.9333 2 -2 4 -29 -18.386 20.1382 3 -2 4 -29 17.1640 13.7302 9 -2 4 -29 25.8159 13.7272 2 2 -4 29 5.08056 10.8898 9 2 -4 29 4.33511 25.3495 7 -3 4 -29 60.1484 14.2284 2 3 -4 29 21.7193 10.9547 9 5 3 -29 59.6127 14.9070 9 -5 -3 29 29.7132 12.5297 2 4 3 -29 30.9292 13.3493 2 4 3 -29 10.9931 13.8612 9 -4 -3 29 32.9904 11.6905 2 -4 -3 29 7.65313 10.9181 8 -4 -3 29 13.6907 11.1408 9 -4 -3 29 22.7531 12.2252 2 3 3 -29 48.7943 13.3605 2 3 3 -29 43.5637 13.6195 9 -3 -3 29 24.0656 11.7734 2 -3 -3 29 19.7473 10.9431 9 -3 -3 29 2.26044 10.0156 8 -3 -3 29 44.3916 12.2278 2 2 3 -29 25.8414 11.5015 2 2 3 -29 53.6193 13.4682 2 2 3 -29 51.8399 13.8157 9 -2 -3 29 46.8892 12.0197 2 -2 -3 29 50.3925 11.3852 9 -2 -3 29 50.6141 12.2509 2 1 3 -29 -4.7205 11.6095 2 1 3 -29 38.7613 13.1927 9 1 3 -29 21.4052 12.9006 2 -1 -3 29 33.0914 10.6201 9 -1 -3 29 19.6706 15.8163 2 -1 -3 29 26.5838 11.7927 2 0 3 -29 63.1226 13.5018 2 0 3 -29 3.67926 12.1174 2 0 3 -29 58.4611 13.5379 9 0 -3 29 42.1056 89.6705 1 0 -3 29 29.1115 10.9474 9 0 -3 29 43.3253 11.9324 2 -1 3 -29 22.3149 13.3333 2 -1 3 -29 -14.350 16.6550 2 -1 3 -29 19.6607 13.3899 9 1 -3 29 16.8680 11.5778 2 1 -3 29 -22.695 22.5240 7 1 -3 29 2.21601 10.5561 9 -2 3 -29 49.3814 14.0274 2 -2 3 -29 43.8191 22.2636 3 -2 3 -29 48.5790 14.4306 9 2 -3 29 34.4223 10.8741 9 2 -3 29 35.5822 26.8599 7 3 -3 29 -3.4173 10.4122 9 -5 -2 29 33.1345 12.4811 2 4 2 -29 37.7430 13.7021 9 4 2 -29 -7.1736 15.2177 6 4 2 -29 43.3128 13.7570 2 -4 -2 29 34.0627 12.6941 2 -4 -2 29 10.5819 11.0201 8 -4 -2 29 20.5351 11.1052 9 -4 -2 29 23.3741 12.0417 2 3 2 -29 54.3201 13.8813 2 3 2 -29 64.1969 14.1729 9 -3 -2 29 37.8652 11.8525 2 -3 -2 29 39.9049 12.4630 2 -3 -2 29 53.3348 11.3658 9 2 2 -29 23.2057 13.5135 9 2 2 -29 33.5878 13.4797 2 -2 -2 29 23.6504 10.5468 9 -2 -2 29 9.93875 12.5025 2 -2 -2 29 16.6820 11.5486 2 1 2 -29 16.4182 12.3329 2 1 2 -29 42.1413 13.3056 2 1 2 -29 54.2641 13.9276 9 -1 -2 29 41.9251 10.7972 9 -1 -2 29 16.6935 15.7516 2 -1 -2 29 61.8143 12.1410 2 0 2 -29 18.2431 13.1655 2 0 2 -29 9.40152 13.5252 9 0 2 -29 -9.9857 11.8149 2 0 -2 29 28.6758 11.7596 2 0 -2 29 -11.953 22.4615 7 0 -2 29 18.6535 10.8020 9 -1 2 -29 59.0560 13.7603 2 -1 2 -29 58.6165 14.3028 9 1 -2 29 23.6604 23.3268 7 1 -2 29 40.2888 16.9726 2 1 -2 29 26.4369 10.8416 9 -2 2 -29 19.9780 13.5780 2 -2 2 -29 5.85312 20.9090 9 2 -2 29 7.08838 29.9760 7 2 -2 29 -7.0908 10.6563 9 4 1 -29 49.3278 13.8466 2 4 1 -29 49.7602 14.3337 9 -4 -1 29 11.9991 10.7684 8 -4 -1 29 27.1889 13.5147 9 -4 -1 29 54.5427 12.4941 2 3 1 -29 20.2014 13.4556 9 3 1 -29 24.1663 13.3589 2 -3 -1 29 19.1387 11.7724 2 -3 -1 29 11.8141 10.8187 9 -3 -1 29 4.27618 12.4083 2 2 1 -29 55.8333 13.6738 2 2 1 -29 51.1681 13.6765 9 2 1 -29 30.7027 11.9398 2 -2 -1 29 42.4642 11.2278 9 -2 -1 29 38.7156 12.5410 2 -2 -1 29 50.3366 12.1270 2 1 1 -29 15.9379 13.3692 9 1 1 -29 13.6601 13.0905 2 -1 -1 29 16.2318 11.7125 2 -1 -1 29 6.01796 10.4372 9 -1 -1 29 8.39989 16.6756 2 0 1 -29 51.8170 13.3367 2 0 1 -29 43.4946 13.6877 9 0 1 -29 15.7827 12.6883 2 0 -1 29 38.8776 11.8428 2 0 -1 29 25.0204 23.4229 7 0 -1 29 19.4308 10.9279 9 -1 1 -29 23.8779 15.7551 9 -1 1 -29 4.91014 13.4214 2 1 -1 29 15.8405 13.9720 2 1 -1 29 11.3775 22.6599 7 1 -1 29 -6.1606 10.7466 9 -2 1 -29 38.5459 13.7665 2 2 -1 29 8.19767 10.8093 9 4 0 -29 -0.3398 13.4321 9 4 0 -29 19.1334 13.5585 2 -4 0 29 24.6657 11.9368 2 3 0 -29 53.6746 14.0753 2 3 0 -29 50.2833 14.0243 9 -3 0 29 49.6290 12.9338 2 -3 0 29 56.3222 12.3438 2 -3 0 29 39.4631 11.9602 9 2 0 -29 -34.255 21.8483 6 2 0 -29 9.74570 13.6525 9 2 0 -29 17.7716 13.2499 2 -2 0 29 30.3385 11.9113 2 -2 0 29 -14.060 12.1887 2 -2 0 29 4.30603 10.7835 9 1 0 -29 30.9959 13.9162 9 1 0 -29 36.4604 13.6546 2 -1 0 29 26.9978 11.0718 9 -1 0 29 5.23825 22.8346 7 -1 0 29 48.4174 12.0218 2 0 0 -29 10.8282 13.4997 2 0 0 -29 7.13429 15.7053 9 0 0 29 -6.3185 22.0102 7 0 0 29 3.85949 10.6984 9 0 0 29 1.17034 11.3869 2 -1 0 -29 43.6183 14.3091 2 1 0 29 37.7320 11.8829 2 1 0 29 18.4374 10.7553 9 3 -1 -29 35.8529 13.9702 2 2 -1 -29 39.0852 13.7685 2 2 -1 -29 17.5197 13.8615 9 -2 1 29 21.7556 11.8600 2 -2 1 29 -0.1813 12.4692 2 1 -1 -29 -9.7315 16.3379 2 1 -1 -29 1.25812 16.8995 9 1 -1 -29 10.1190 14.0622 2 -1 1 29 16.3750 11.0635 9 -1 1 29 21.2732 11.7160 2 0 1 29 12.2626 10.7839 9 2 6 -30 17.6984 14.3536 2 -2 -6 30 15.6931 12.4344 9 1 6 -30 27.7928 14.6271 2 1 6 -30 40.5396 12.8528 2 -1 -6 30 32.7553 12.9385 2 -1 -6 30 26.7200 12.0547 9 0 6 -30 38.4978 14.7267 2 0 -6 30 25.7754 12.7388 2 0 -6 30 20.2138 11.5004 9 3 5 -30 16.2746 14.3987 2 2 5 -30 58.3116 16.8738 9 2 5 -30 32.2700 14.3379 2 2 5 -30 19.4098 12.3535 2 -2 -5 30 32.2944 11.9323 9 -2 -5 30 27.1297 12.4979 2 -2 -5 30 13.4618 10.0022 8 1 5 -30 38.0545 14.1072 2 1 5 -30 11.6883 11.9100 2 -1 -5 30 -2.7429 9.30399 8 -1 -5 30 16.1930 11.6518 9 -1 -5 30 23.8342 12.7167 2 0 5 -30 28.4623 14.0752 2 0 -5 30 12.1866 11.2739 9 0 -5 30 20.2894 12.6063 2 1 -5 30 9.24013 11.4334 9 3 4 -30 29.0425 14.2181 2 -3 -4 30 36.5106 13.0468 2 2 4 -30 43.6243 14.9906 9 2 4 -30 30.0705 13.6402 2 2 4 -30 46.2256 14.4913 2 -2 -4 30 24.1707 10.1091 8 -2 -4 30 22.3352 11.4721 9 -2 -4 30 29.4647 12.3995 2 1 4 -30 11.9114 12.5663 2 1 4 -30 42.6952 16.5449 9 1 4 -30 48.5248 14.0097 2 -1 -4 30 35.5203 12.6234 2 -1 -4 30 25.1800 11.2832 9 0 4 -30 54.6524 14.1828 2 0 -4 30 26.2070 12.3978 2 0 -4 30 21.1414 11.1805 9 -1 4 -30 37.1263 14.2858 2 1 -4 30 21.5664 11.6266 9 3 3 -30 23.6110 13.7599 2 -3 -3 30 48.8718 12.4943 2 -3 -3 30 37.9257 12.5293 2 2 3 -30 37.8724 13.9733 2 2 3 -30 38.6897 14.5737 9 -2 -3 30 16.0953 11.2432 9 -2 -3 30 32.6407 12.3780 2 1 3 -30 46.8420 16.4386 9 1 3 -30 54.3289 14.1334 2 1 3 -30 14.6033 12.5946 2 -1 -3 30 33.8309 11.3224 9 -1 -3 30 49.3911 12.4415 2 0 3 -30 26.9795 13.9218 2 0 -3 30 33.9239 12.3549 2 0 -3 30 13.6603 11.2538 9 1 -3 30 21.1023 11.4415 9 3 2 -30 5.23739 14.0025 2 -3 -2 30 12.9881 12.2694 2 2 2 -30 62.7342 15.2090 9 2 2 -30 54.1905 14.1974 2 -2 -2 30 17.1168 16.7585 2 -2 -2 30 38.4205 12.2600 9 -2 -2 30 46.4476 12.4924 2 1 2 -30 30.9377 13.8399 2 1 2 -30 -11.777 12.0673 2 -1 -2 30 19.4380 11.1718 9 -1 -2 30 18.0682 12.0922 2 0 2 -30 42.3705 14.1612 2 0 -2 30 39.4419 12.5535 2 0 -2 30 46.0983 11.4271 9 -1 -1 30 41.9016 12.2202 9 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.5050 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71010 10.572 12.772 23.386 103.139 94.959 94.686 ) ; _shelx_hkl_checksum 92614 _olex2_submission_special_instructions 'No special instructions were received' # start Validation Reply Form _vrf_PLAT910_3b ; PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 19 Note RESPONSE: The missing FCF reflections below theta(min) were caused by the high beamstop theta(min) limit set. ; # end Validation Reply Form ####################################################################### # # 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_3c _database_code_depnum_ccdc_archive 'CCDC 2348812' loop_ _audit_author_name _audit_author_address 'Weikang Wu' ;Anhui Normal University China ; _audit_update_record ; 2024-05-29 deposited with the CCDC. 2024-11-12 downloaded from the CCDC. ; _audit_creation_date 2024-04-16 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C60 H87 N6 O Si Y, 0.5(C6 H14)' _chemical_formula_sum 'C63 H94 N6 O Si Y' _chemical_formula_weight 1068.44 _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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -2.7962 3.5667 '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 triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.5911(5) _cell_length_b 12.7677(7) _cell_length_c 23.3687(13) _cell_angle_alpha 102.763(2) _cell_angle_beta 94.670(2) _cell_angle_gamma 94.644(2) _cell_volume 3055.7(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9946 _cell_measurement_temperature 300 _cell_measurement_theta_max 27.64 _cell_measurement_theta_min 2.88 _shelx_estimated_absorpt_T_max 0.822 _shelx_estimated_absorpt_T_min 0.807 _exptl_absorpt_coefficient_mu 1.017 _exptl_absorpt_correction_T_max 0.822 _exptl_absorpt_correction_T_min 0.807 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.161 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1150 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.2 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1177 _diffrn_reflns_av_unetI/netI 0.0499 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.985 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 124009 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 2.877 _diffrn_ambient_temperature 300 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 8184 _reflns_number_total 10603 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _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 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 0.587 _refine_diff_density_min -0.441 _refine_diff_density_rms 0.052 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1050 _refine_ls_number_reflns 10603 _refine_ls_number_restraints 1613 _refine_ls_R_factor_all 0.0830 _refine_ls_R_factor_gt 0.0559 _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^)+(0.0649P)^2^+2.4707P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1270 _refine_ls_wR_factor_ref 0.1410 _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 N2-C10 = N2-C15 = N2-C11 1.48 with sigma of 0.01 C15-C14 = C14-C13 = C12-C11 = C13-C12 1.54 with sigma of 0.01 N2-C10 = N2-C11 = N2-C15 1.48 with sigma of 0.01 C9-C10 1.54 with sigma of 0.01 C66-C65 = C65-C64 = C64-C63 = C63-C62 = C62-C61 1.52 with sigma of 0.02 C66-C64 = C63-C61 2.53 with sigma of 0.04 C65-C63 = C64-C62 2.54 with sigma of 0.04 C36A-C35 \\sim C36-C35 with sigma of 0.02 N2-C10 \\sim N2-C11 \\sim N2-C15 with sigma of 0.02 C12-C11 \\sim C13-C12 \\sim C14-C13 \\sim C15-C14 with sigma of 0.02 C38-C37 \\sim C38A-C37A \\sim C39-C38 \\sim C39A-C38A \\sim C40-C39 \\sim C40A-C39A \\sim C41A-C40A ~ C41-C40 with sigma of 0.02 Y1-N3A \\sim Y1-N3 with sigma of 0.02 C10-C11 \\sim C10-C15 with sigma of 0.02 Si1A-C57 \\sim Si1-C57 \\sim Si1A-C59A \\sim Si1-C60 \\sim Si1-C59 \\sim Si1A-C60A \\sim Si1A-C58A ~ Si1-C58 with sigma of 0.02 C57-C58A \\sim C57-C59A \\sim C57-C60A with sigma of 0.02 N3A-C17A \\sim N3-C17 with sigma of 0.02 N3A-C16 \\sim N3-C16 with sigma of 0.02 O1-C56 \\sim O1-C56A \\sim O1-C53 \\sim O1-C53A with sigma of 0.02 C54A-C53A \\sim C54-C53 \\sim C55A-C54A \\sim C55-C54 \\sim C56A-C55A \\sim C56-C55 with sigma of 0.02 N6-C43A \\sim N6-C43 with sigma of 0.02 N2-C10 \\sim N2-C11 \\sim N2-C11A \\sim N2-C15A \\sim N2-C15 with sigma of 0.02 C12-C11 \\sim C12A-C11A \\sim C13-C12 \\sim C13A-C12A \\sim C14A-C13A \\sim C14-C13 \\sim C15A-C14A ~ C15-C14 with sigma of 0.02 C66-C65 \\sim C65-C64 \\sim C64-C63 \\sim C63-C62 \\sim C62-C61 with sigma of 0.02 C66-C64 \\sim C64-C62 \\sim C65-C63 \\sim C63-C61 with sigma of 0.04 3. Uiso/Uaniso restraints and constraints N2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N3 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim N3A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N2 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N5 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C57 \\sim Si1 \\sim C58 \\sim C59 \\sim C60 \\sim Si1A \\sim C58A \\sim C59A \\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O1 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C53A \\sim C54A \\sim C55A \\sim C56A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N6 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C66 \\sim C65 \\sim C64 \\sim C63 \\sim C62 \\sim C61: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 4. Rigid body (RIGU) restrains C66, C65, C64, C63, C62, C61 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Same fragment restrains {O1, C53A, C54A, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04 as in {O1, C53, C54, C55, C56} {N6, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N6, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52} {C57, Si1A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C57, Si1, C58, C59, C60} {N5, C35, C36A, C37A, C38A, C39A, C40A, C41A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N5, C35, C36, C37, C38, C39, C40, C41} {N3A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N3, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26} 6. Others Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)= Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=1-FVAR(1) Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)= Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(1) Sof(H57C)=Sof(H57D)=Sof(Si1A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)= Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)= Sof(H60F)=1-FVAR(2) Sof(H57A)=Sof(H57B)=Sof(Si1)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)= Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(2) Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)= Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)= Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(3) Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)= Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)= Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(3) Sof(H16A)=Sof(N3A)=Sof(C17A)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)= Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21A)= Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24C)= Sof(H24D)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(4) Sof(H16)=Sof(N3)=Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)= Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)= Sof(H22B)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25)= Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(4) Sof(C43A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45C)=Sof(H45D)= Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48C)= Sof(H48D)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)= Sof(H51A)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(5) Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)= Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)= Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52A)= Sof(H52B)=FVAR(5) Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)= Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)= Sof(H15D)=1-FVAR(6) Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)= Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(6) Fixed Sof: C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C65(0.5) H65A(0.5) H65B(0.5) C64(0.5) H64A(0.5) H64B(0.5) C63(0.5) H63A(0.5) H63B(0.5) C62(0.5) H62A(0.5) H62B(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) 7.a Ternary CH refined with riding coordinates: C47(H47), C49(H49), C51(H51), C21(H21), C23(H23), C25(H25), C21A(H21A), C23A(H23A), C25A(H25A), C47A(H47A), C49A(H49A), C51A(H51A) 7.b Secondary CH2 refined with riding coordinates: C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C35(H35A, H35B), C35(H35C,H35D), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B), C50(H50A,H50B), C52(H52A,H52B), C9(H9A,H9B), C10(H10A,H10B), C57(H57A,H57B), C57(H57C,H57D), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C11(H11A, H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C18A(H18C,H18D), C19A(H19C,H19D), C20A(H20C,H20D), C22A(H22C,H22D), C24A(H24C, H24D), C26A(H26C,H26D), C11A(H11C,H11D), C12A(H12C,H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C, H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C44A(H44C,H44D), C45A(H45C,H45D), C46A(H46C,H46D), C48A(H48C,H48D), C50A(H50C,H50D), C52A(H52C, H52D), C53A(H53C,H53D), C54A(H54C,H54D), C55A(H55C,H55D), C56A(H56C,H56D), C65(H65A,H65B), C64(H64A,H64B), C63(H63A,H63B), C62(H62A,H62B) 7.c Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C16(H16A), C30(H30), C31(H31), C32(H32), C33(H33), C42(H42) 7.d Idealised Me refined as rotating group: C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C58A(H58D,H58E, H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C66(H66A,H66B,H66C), C61(H61A,H61B,H61C) ; _atom_sites_solution_hydrogens geom _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 Y1 Y 0.76970(3) 0.78362(3) 0.25033(2) 0.03914(12) Uani 1 1 d D . . . . O1 O 0.8825(3) 0.6269(2) 0.24296(13) 0.0700(8) Uani 1 1 d D U . . . C53 C 0.9970(12) 0.6209(11) 0.2115(6) 0.099(2) Uani 0.464(6) 1 d D U P A 1 H53A H 0.973763 0.603679 0.169269 0.118 Uiso 0.464(6) 1 calc R U P A 1 H53B H 1.049592 0.689477 0.222390 0.118 Uiso 0.464(6) 1 calc R U P A 1 C54 C 1.0646(13) 0.5382(11) 0.2280(7) 0.107(2) Uani 0.464(6) 1 d D U P A 1 H54A H 1.142124 0.569635 0.253013 0.129 Uiso 0.464(6) 1 calc R U P A 1 H54B H 1.087435 0.489379 0.193200 0.129 Uiso 0.464(6) 1 calc R U P A 1 C55 C 0.9782(14) 0.4777(11) 0.2610(8) 0.110(3) Uani 0.464(6) 1 d D U P A 1 H55A H 0.938509 0.410432 0.235692 0.131 Uiso 0.464(6) 1 calc R U P A 1 H55B H 1.024813 0.462396 0.295207 0.131 Uiso 0.464(6) 1 calc R U P A 1 C56 C 0.8860(14) 0.5507(10) 0.2781(6) 0.093(2) Uani 0.464(6) 1 d D U P A 1 H56A H 0.802673 0.510716 0.274171 0.112 Uiso 0.464(6) 1 calc R U P A 1 H56B H 0.906671 0.587778 0.319140 0.112 Uiso 0.464(6) 1 calc R U P A 1 N1 N 0.4952(3) 0.5895(2) 0.17238(14) 0.0528(8) Uani 1 1 d . . . . . N2 N 0.6664(4) 0.3576(3) 0.10189(19) 0.0935(13) Uani 1 1 d D U . . . N4 N 1.0807(3) 0.9239(2) 0.32117(13) 0.0484(7) Uani 1 1 d . . . . . N5 N 1.1922(3) 1.1107(3) 0.22758(15) 0.0604(8) Uani 1 1 d D U . . . C35 C 1.1359(4) 0.9547(3) 0.27147(16) 0.0516(9) Uani 1 1 d D U . . . H35A H 1.087086 0.915785 0.234977 0.062 Uiso 0.56(3) 1 calc R U P B 1 H35B H 1.222443 0.935049 0.270540 0.062 Uiso 0.56(3) 1 calc R U P B 1 H35C H 1.095367 0.907895 0.235021 0.062 Uiso 0.44(3) 1 calc R U P B 2 H35D H 1.225884 0.944759 0.273959 0.062 Uiso 0.44(3) 1 calc R U P B 2 C36 C 1.1366(19) 1.0760(8) 0.2763(6) 0.055(3) Uani 0.56(3) 1 d D U P B 1 H36A H 1.049817 1.095012 0.277090 0.066 Uiso 0.56(3) 1 calc R U P B 1 H36B H 1.184393 1.114352 0.313122 0.066 Uiso 0.56(3) 1 calc R U P B 1 C37 C 1.1156(18) 1.0625(15) 0.1708(4) 0.077(2) Uani 0.56(3) 1 d D U P B 1 H37A H 1.031967 1.088303 0.171673 0.092 Uiso 0.56(3) 1 calc R U P B 1 H37B H 1.104576 0.984658 0.165462 0.092 Uiso 0.56(3) 1 calc R U P B 1 C38 C 1.179(2) 1.0909(13) 0.1189(5) 0.089(2) Uani 0.56(3) 1 d D U P B 1 H38A H 1.256860 1.056411 0.115071 0.107 Uiso 0.56(3) 1 calc R U P B 1 H38B H 1.122581 1.061882 0.083030 0.107 Uiso 0.56(3) 1 calc R U P B 1 C39 C 1.2091(18) 1.2103(14) 0.1251(7) 0.088(2) Uani 0.56(3) 1 d D U P B 1 H39A H 1.131328 1.242720 0.118093 0.105 Uiso 0.56(3) 1 calc R U P B 1 H39B H 1.265374 1.222543 0.096026 0.105 Uiso 0.56(3) 1 calc R U P B 1 C40 C 1.2726(18) 1.2625(13) 0.1866(8) 0.084(2) Uani 0.56(3) 1 d D U P B 1 H40A H 1.277491 1.340371 0.192446 0.100 Uiso 0.56(3) 1 calc R U P B 1 H40B H 1.358739 1.242334 0.190287 0.100 Uiso 0.56(3) 1 calc R U P B 1 C41 C 1.199(2) 1.2278(8) 0.2337(7) 0.077(3) Uani 0.56(3) 1 d D U P B 1 H41A H 1.240502 1.263901 0.272407 0.093 Uiso 0.56(3) 1 calc R U P B 1 H41B H 1.113559 1.249429 0.230581 0.093 Uiso 0.56(3) 1 calc R U P B 1 N6 N 0.7397(3) 0.7646(2) 0.35662(13) 0.0447(7) Uani 1 1 d D U . . . C43 C 0.6256(15) 0.7131(16) 0.3768(9) 0.052(2) Uani 0.32(2) 1 d D U P C 1 C44 C 0.5075(17) 0.7604(16) 0.3560(10) 0.056(3) Uani 0.32(2) 1 d D U P C 1 H44A H 0.506969 0.758669 0.314254 0.067 Uiso 0.32(2) 1 calc R U P C 1 H44B H 0.509380 0.835069 0.377116 0.067 Uiso 0.32(2) 1 calc R U P C 1 C45 C 0.617(2) 0.5915(16) 0.3472(11) 0.058(3) Uani 0.32(2) 1 d D U P C 1 H45A H 0.612606 0.582006 0.304717 0.070 Uiso 0.32(2) 1 calc R U P C 1 H45B H 0.692218 0.561315 0.360153 0.070 Uiso 0.32(2) 1 calc R U P C 1 C46 C 0.628(2) 0.7226(18) 0.4434(8) 0.057(3) Uani 0.32(2) 1 d D U P C 1 H46A H 0.636489 0.798294 0.463572 0.068 Uiso 0.32(2) 1 calc R U P C 1 H46B H 0.700970 0.690426 0.457117 0.068 Uiso 0.32(2) 1 calc R U P C 1 C47 C 0.3847(17) 0.6948(18) 0.3669(12) 0.065(2) Uani 0.32(2) 1 d D U P C 1 H47 H 0.309181 0.723924 0.351882 0.078 Uiso 0.32(2) 1 calc R U P C 1 C48 C 0.384(2) 0.5766(19) 0.3360(9) 0.068(3) Uani 0.32(2) 1 d D U P C 1 H48A H 0.305441 0.536347 0.340447 0.082 Uiso 0.32(2) 1 calc R U P C 1 H48B H 0.390972 0.569986 0.294190 0.082 Uiso 0.32(2) 1 calc R U P C 1 C49 C 0.497(2) 0.5319(16) 0.3636(10) 0.068(2) Uani 0.32(2) 1 d D U P C 1 H49 H 0.494557 0.454765 0.345385 0.081 Uiso 0.32(2) 1 calc R U P C 1 C50 C 0.501(3) 0.5463(17) 0.4300(9) 0.072(3) Uani 0.32(2) 1 d D U P C 1 H50A H 0.575274 0.517141 0.444731 0.086 Uiso 0.32(2) 1 calc R U P C 1 H50B H 0.425662 0.507706 0.439588 0.086 Uiso 0.32(2) 1 calc R U P C 1 C51 C 0.505(2) 0.6660(17) 0.4588(9) 0.065(2) Uani 0.32(2) 1 d D U P C 1 H51 H 0.506317 0.676454 0.501656 0.078 Uiso 0.32(2) 1 calc R U P C 1 C52 C 0.389(2) 0.7100(17) 0.4339(11) 0.068(3) Uani 0.32(2) 1 d D U P C 1 H52A H 0.390618 0.786272 0.452056 0.082 Uiso 0.32(2) 1 calc R U P C 1 H52B H 0.312458 0.673139 0.443439 0.082 Uiso 0.32(2) 1 calc R U P C 1 C1 C 0.5611(4) 0.6853(3) 0.20361(16) 0.0493(9) Uani 1 1 d . . . . . C2 C 0.4804(4) 0.7652(3) 0.19683(16) 0.0483(9) Uani 1 1 d . . . . . C3 C 0.3659(4) 0.7161(3) 0.16018(17) 0.0516(9) Uani 1 1 d . . . . . C4 C 0.2574(4) 0.7533(4) 0.13731(19) 0.0680(12) Uani 1 1 d . . . . . H4 H 0.246952 0.826596 0.146043 0.082 Uiso 1 1 calc R U . . . C5 C 0.1653(5) 0.6795(5) 0.1013(2) 0.0830(15) Uani 1 1 d . . . . . H5 H 0.092322 0.703892 0.086031 0.100 Uiso 1 1 calc R U . . . C6 C 0.1794(5) 0.5697(4) 0.0876(2) 0.0812(15) Uani 1 1 d . . . . . H6 H 0.115883 0.521769 0.063430 0.097 Uiso 1 1 calc R U . . . C7 C 0.2858(4) 0.5316(4) 0.1092(2) 0.0684(12) Uani 1 1 d . . . . . H7 H 0.295787 0.458284 0.099873 0.082 Uiso 1 1 calc R U . . . C8 C 0.3783(4) 0.6049(3) 0.14547(17) 0.0532(10) Uani 1 1 d . . . . . C9 C 0.5444(4) 0.4851(3) 0.16532(18) 0.0598(10) Uani 1 1 d D U . . . H9A H 0.475437 0.430147 0.165121 0.072 Uiso 1 1 calc R U . . . H9B H 0.606669 0.486359 0.198329 0.072 Uiso 1 1 calc R U . . . C10 C 0.6059(5) 0.4574(3) 0.1082(2) 0.0815(13) Uani 1 1 d D U . . . H10A H 0.541589 0.450404 0.075159 0.098 Uiso 1 1 calc R U . . . H10B H 0.669228 0.516001 0.106950 0.098 Uiso 1 1 calc R U . . . C16 C 0.5112(4) 0.8777(3) 0.22289(16) 0.0457(8) Uani 1 1 d D . . . . H16 H 0.450149 0.924012 0.217561 0.055 Uiso 0.760(4) 1 calc R U P D 1 H16A H 0.454031 0.925139 0.214487 0.055 Uiso 0.240(4) 1 calc R U P D 2 C27 C 0.9603(4) 0.8736(3) 0.31898(15) 0.0462(8) Uani 1 1 d . . . . . C28 C 0.9485(3) 0.8614(3) 0.37695(15) 0.0448(8) Uani 1 1 d . . . . . C29 C 1.0644(4) 0.9058(3) 0.41396(15) 0.0464(8) Uani 1 1 d . . . . . C30 C 1.1098(4) 0.9167(3) 0.47290(17) 0.0601(11) Uani 1 1 d . . . . . H30 H 1.058762 0.891614 0.498569 0.072 Uiso 1 1 calc R U . . . C31 C 1.2312(5) 0.9651(4) 0.4926(2) 0.0707(13) Uani 1 1 d . . . . . H31 H 1.261242 0.972922 0.531999 0.085 Uiso 1 1 calc R U . . . C32 C 1.3092(4) 1.0022(4) 0.4553(2) 0.0696(12) Uani 1 1 d . . . . . H32 H 1.390938 1.034053 0.469973 0.084 Uiso 1 1 calc R U . . . C33 C 1.2682(4) 0.9930(3) 0.39703(19) 0.0574(10) Uani 1 1 d . . . . . H33 H 1.320644 1.017995 0.371821 0.069 Uiso 1 1 calc R U . . . C34 C 1.1464(3) 0.9452(3) 0.37724(15) 0.0457(8) Uani 1 1 d . . . . . C42 C 0.8373(4) 0.8090(3) 0.39324(16) 0.0474(9) Uani 1 1 d . . . . . H42 H 0.834909 0.806640 0.432639 0.057 Uiso 1 1 calc R U . . . C57 C 0.8512(4) 0.8255(3) 0.16371(16) 0.0583(10) Uani 1 1 d D U . . . H57A H 0.882307 0.901225 0.177319 0.070 Uiso 0.743(18) 1 calc R U P E 1 H57B H 0.927285 0.787858 0.160879 0.070 Uiso 0.743(18) 1 calc R U P E 1 H57C H 0.891306 0.898940 0.176528 0.070 Uiso 0.257(18) 1 calc R U P E 2 H57D H 0.919994 0.780294 0.155613 0.070 Uiso 0.257(18) 1 calc R U P E 2 Si1 Si 0.7969(5) 0.8157(4) 0.08710(17) 0.0573(9) Uani 0.743(18) 1 d D U P E 1 C58 C 0.6367(9) 0.8634(11) 0.0799(5) 0.094(3) Uani 0.743(18) 1 d D U P E 1 H58A H 0.573900 0.810121 0.086694 0.142 Uiso 0.743(18) 1 calc R U P E 1 H58B H 0.618709 0.874712 0.040937 0.142 Uiso 0.743(18) 1 calc R U P E 1 H58C H 0.634722 0.929958 0.108401 0.142 Uiso 0.743(18) 1 calc R U P E 1 C59 C 0.9050(11) 0.8972(9) 0.0500(4) 0.087(3) Uani 0.743(18) 1 d D U P E 1 H59A H 0.906916 0.972388 0.068598 0.130 Uiso 0.743(18) 1 calc R U P E 1 H59B H 0.873995 0.885763 0.009092 0.130 Uiso 0.743(18) 1 calc R U P E 1 H59C H 0.989316 0.875263 0.053264 0.130 Uiso 0.743(18) 1 calc R U P E 1 C60 C 0.7867(14) 0.6755(6) 0.0426(3) 0.093(3) Uani 0.743(18) 1 d D U P E 1 H60A H 0.857509 0.640773 0.055233 0.139 Uiso 0.743(18) 1 calc R U P E 1 H60B H 0.788815 0.676431 0.001718 0.139 Uiso 0.743(18) 1 calc R U P E 1 H60C H 0.708617 0.636638 0.047759 0.139 Uiso 0.743(18) 1 calc R U P E 1 N3 N 0.6171(7) 0.9193(5) 0.2531(5) 0.0400(14) Uani 0.760(4) 1 d D U P D 1 C17 C 0.6348(6) 1.0366(4) 0.2812(3) 0.0412(10) Uani 0.760(4) 1 d D U P D 1 C18 C 0.6513(7) 1.0478(4) 0.3474(2) 0.0678(14) Uani 0.760(4) 1 d D U P D 1 H18A H 0.718736 1.006004 0.357426 0.081 Uiso 0.760(4) 1 calc R U P D 1 H18B H 0.573147 1.019675 0.360085 0.081 Uiso 0.760(4) 1 calc R U P D 1 C19 C 0.7565(6) 1.0815(4) 0.2614(3) 0.0700(15) Uani 0.760(4) 1 d D U P D 1 H19A H 0.745223 1.075904 0.219159 0.084 Uiso 0.760(4) 1 calc R U P D 1 H19B H 0.825205 1.039380 0.269547 0.084 Uiso 0.760(4) 1 calc R U P D 1 C20 C 0.5275(5) 1.1017(4) 0.2664(3) 0.0608(13) Uani 0.760(4) 1 d D U P D 1 H20A H 0.449101 1.074012 0.279089 0.073 Uiso 0.760(4) 1 calc R U P D 1 H20B H 0.514884 1.094310 0.224099 0.073 Uiso 0.760(4) 1 calc R U P D 1 C21 C 0.6850(9) 1.1694(5) 0.3802(3) 0.0819(16) Uani 0.760(4) 1 d D U P D 1 H21 H 0.697085 1.177500 0.423061 0.098 Uiso 0.760(4) 1 calc R U P D 1 C22 C 0.8043(8) 1.2048(6) 0.3573(4) 0.0893(19) Uani 0.760(4) 1 d D U P D 1 H22A H 0.834279 1.277404 0.379341 0.107 Uiso 0.760(4) 1 calc R U P D 1 H22B H 0.868570 1.158132 0.364832 0.107 Uiso 0.760(4) 1 calc R U P D 1 C23 C 0.7930(8) 1.2040(6) 0.2945(4) 0.0839(17) Uani 0.760(4) 1 d D U P D 1 H23 H 0.872935 1.233050 0.282837 0.101 Uiso 0.760(4) 1 calc R U P D 1 C24 C 0.6845(8) 1.2623(6) 0.2779(3) 0.0779(17) Uani 0.760(4) 1 d D U P D 1 H24A H 0.674142 1.252334 0.235324 0.094 Uiso 0.760(4) 1 calc R U P D 1 H24B H 0.704472 1.338861 0.294983 0.094 Uiso 0.760(4) 1 calc R U P D 1 C25 C 0.5606(7) 1.2241(5) 0.2981(3) 0.0646(15) Uani 0.760(4) 1 d D U P D 1 H25 H 0.492534 1.266842 0.288420 0.078 Uiso 0.760(4) 1 calc R U P D 1 C26 C 0.5762(8) 1.2284(5) 0.3628(4) 0.0762(17) Uani 0.760(4) 1 d D U P D 1 H26A H 0.498022 1.196992 0.373963 0.091 Uiso 0.760(4) 1 calc R U P D 1 H26B H 0.590363 1.303275 0.384351 0.091 Uiso 0.760(4) 1 calc R U P D 1 C11 C 0.7704(10) 0.3597(7) 0.0641(5) 0.132(3) Uani 0.718(8) 1 d D U P F 1 H11A H 0.839603 0.413192 0.083847 0.159 Uiso 0.718(8) 1 calc R U P F 1 H11B H 0.740398 0.377485 0.027407 0.159 Uiso 0.718(8) 1 calc R U P F 1 C12 C 0.8173(11) 0.2423(8) 0.0516(6) 0.144(3) Uani 0.718(8) 1 d D U P F 1 H12A H 0.876845 0.237837 0.021966 0.172 Uiso 0.718(8) 1 calc R U P F 1 H12B H 0.863111 0.232812 0.087479 0.172 Uiso 0.718(8) 1 calc R U P F 1 C13 C 0.7125(11) 0.1497(8) 0.0308(5) 0.138(3) Uani 0.718(8) 1 d D U P F 1 H13A H 0.674036 0.151755 -0.007967 0.166 Uiso 0.718(8) 1 calc R U P F 1 H13B H 0.748768 0.081527 0.027753 0.166 Uiso 0.718(8) 1 calc R U P F 1 C14 C 0.6121(11) 0.1571(6) 0.0730(5) 0.129(3) Uani 0.718(8) 1 d D U P F 1 H14A H 0.647531 0.147115 0.110832 0.155 Uiso 0.718(8) 1 calc R U P F 1 H14B H 0.542175 0.101392 0.057681 0.155 Uiso 0.718(8) 1 calc R U P F 1 C15 C 0.5638(8) 0.2703(5) 0.0805(5) 0.112(3) Uani 0.718(8) 1 d D U P F 1 H15A H 0.524119 0.277415 0.042797 0.135 Uiso 0.718(8) 1 calc R U P F 1 H15B H 0.499620 0.276989 0.108026 0.135 Uiso 0.718(8) 1 calc R U P F 1 N3A N 0.614(2) 0.9176(14) 0.2574(17) 0.043(3) Uani 0.240(4) 1 d D U P D 2 C17A C 0.642(2) 1.0364(13) 0.2812(9) 0.053(2) Uani 0.240(4) 1 d D U P D 2 C18A C 0.5288(16) 1.0837(12) 0.3069(9) 0.068(2) Uani 0.240(4) 1 d D U P D 2 H18C H 0.510885 1.054813 0.340808 0.082 Uiso 0.240(4) 1 calc R U P D 2 H18D H 0.455027 1.063534 0.277902 0.082 Uiso 0.240(4) 1 calc R U P D 2 C19A C 0.7496(18) 1.0560(11) 0.3307(8) 0.070(2) Uani 0.240(4) 1 d D U P D 2 H19C H 0.829269 1.043771 0.313746 0.084 Uiso 0.240(4) 1 calc R U P D 2 H19D H 0.735410 1.004560 0.355033 0.084 Uiso 0.240(4) 1 calc R U P D 2 C20A C 0.6850(19) 1.0969(12) 0.2359(7) 0.067(2) Uani 0.240(4) 1 d D U P D 2 H20C H 0.613499 1.099512 0.207739 0.081 Uiso 0.240(4) 1 calc R U P D 2 H20D H 0.749616 1.060080 0.214631 0.081 Uiso 0.240(4) 1 calc R U P D 2 C21A C 0.554(2) 1.2121(14) 0.3267(12) 0.074(3) Uani 0.240(4) 1 d D U P D 2 H21A H 0.474763 1.243906 0.336418 0.089 Uiso 0.240(4) 1 calc R U P D 2 C22A C 0.641(2) 1.2187(19) 0.3809(9) 0.081(3) Uani 0.240(4) 1 d D U P D 2 H22C H 0.655217 1.293621 0.402231 0.097 Uiso 0.240(4) 1 calc R U P D 2 H22D H 0.597569 1.178875 0.405834 0.097 Uiso 0.240(4) 1 calc R U P D 2 C23A C 0.761(2) 1.1787(15) 0.3721(9) 0.076(3) Uani 0.240(4) 1 d D U P D 2 H23A H 0.816998 1.187895 0.408831 0.091 Uiso 0.240(4) 1 calc R U P D 2 C24A C 0.822(2) 1.2263(18) 0.3263(11) 0.079(3) Uani 0.240(4) 1 d D U P D 2 H24C H 0.847128 1.302416 0.343060 0.095 Uiso 0.240(4) 1 calc R U P D 2 H24D H 0.899201 1.192152 0.317907 0.095 Uiso 0.240(4) 1 calc R U P D 2 C25A C 0.741(2) 1.2156(15) 0.2690(9) 0.075(3) Uani 0.240(4) 1 d D U P D 2 H25A H 0.784954 1.252641 0.242498 0.090 Uiso 0.240(4) 1 calc R U P D 2 C26A C 0.615(2) 1.2613(17) 0.2825(10) 0.073(3) Uani 0.240(4) 1 d D U P D 2 H26C H 0.629575 1.338895 0.297379 0.088 Uiso 0.240(4) 1 calc R U P D 2 H26D H 0.557465 1.247277 0.246373 0.088 Uiso 0.240(4) 1 calc R U P D 2 C11A C 0.708(2) 0.328(2) 0.0416(8) 0.128(3) Uani 0.282(8) 1 d D U P F 2 H11C H 0.705916 0.388324 0.022459 0.154 Uiso 0.282(8) 1 calc R U P F 2 H11D H 0.654319 0.266512 0.017312 0.154 Uiso 0.282(8) 1 calc R U P F 2 C12A C 0.850(2) 0.300(2) 0.0545(15) 0.137(4) Uani 0.282(8) 1 d D U P F 2 H12C H 0.906843 0.313569 0.025835 0.164 Uiso 0.282(8) 1 calc R U P F 2 H12D H 0.888187 0.329874 0.094547 0.164 Uiso 0.282(8) 1 calc R U P F 2 C13A C 0.790(3) 0.1804(19) 0.0432(12) 0.130(4) Uani 0.282(8) 1 d D U P F 2 H13C H 0.723989 0.161530 0.010406 0.156 Uiso 0.282(8) 1 calc R U P F 2 H13D H 0.853318 0.128946 0.038163 0.156 Uiso 0.282(8) 1 calc R U P F 2 C14A C 0.737(3) 0.1964(19) 0.1039(11) 0.132(3) Uani 0.282(8) 1 d D U P F 2 H14C H 0.801623 0.238272 0.134052 0.159 Uiso 0.282(8) 1 calc R U P F 2 H14D H 0.718836 0.126577 0.112994 0.159 Uiso 0.282(8) 1 calc R U P F 2 C15A C 0.613(2) 0.2561(13) 0.1049(13) 0.121(3) Uani 0.282(8) 1 d D U P F 2 H15C H 0.551566 0.223935 0.071198 0.146 Uiso 0.282(8) 1 calc R U P F 2 H15D H 0.573090 0.258053 0.141048 0.146 Uiso 0.282(8) 1 calc R U P F 2 Si1A Si 0.7637(17) 0.8186(12) 0.0901(6) 0.075(3) Uani 0.257(18) 1 d D U P E 2 C58A C 0.630(2) 0.903(2) 0.0936(12) 0.084(6) Uani 0.257(18) 1 d D U P E 2 H58D H 0.561227 0.869623 0.109871 0.127 Uiso 0.257(18) 1 calc R U P E 2 H58E H 0.601832 0.909498 0.054605 0.127 Uiso 0.257(18) 1 calc R U P E 2 H58F H 0.657495 0.973040 0.118134 0.127 Uiso 0.257(18) 1 calc R U P E 2 C59A C 0.870(3) 0.867(3) 0.0388(9) 0.092(6) Uani 0.257(18) 1 d D U P E 2 H59D H 0.927513 0.926750 0.060408 0.137 Uiso 0.257(18) 1 calc R U P E 2 H59E H 0.818834 0.888513 0.008437 0.137 Uiso 0.257(18) 1 calc R U P E 2 H59F H 0.917294 0.809110 0.021165 0.137 Uiso 0.257(18) 1 calc R U P E 2 C60A C 0.702(3) 0.6804(14) 0.0498(9) 0.090(5) Uani 0.257(18) 1 d D U P E 2 H60D H 0.755012 0.629790 0.061393 0.134 Uiso 0.257(18) 1 calc R U P E 2 H60E H 0.701309 0.675006 0.008191 0.134 Uiso 0.257(18) 1 calc R U P E 2 H60F H 0.616478 0.664665 0.058990 0.134 Uiso 0.257(18) 1 calc R U P E 2 C36A C 1.120(2) 1.0707(11) 0.2703(8) 0.056(3) Uani 0.44(3) 1 d D U P B 2 H36C H 1.030426 1.077350 0.261135 0.067 Uiso 0.44(3) 1 calc R U P B 2 H36D H 1.146633 1.115772 0.309259 0.067 Uiso 0.44(3) 1 calc R U P B 2 C37A C 1.139(2) 1.0690(19) 0.1672(5) 0.077(3) Uani 0.44(3) 1 d D U P B 2 H37C H 1.053317 1.088679 0.162124 0.093 Uiso 0.44(3) 1 calc R U P B 2 H37D H 1.135705 0.990810 0.157630 0.093 Uiso 0.44(3) 1 calc R U P B 2 C38A C 1.221(2) 1.1145(16) 0.1255(7) 0.087(3) Uani 0.44(3) 1 d D U P B 2 H38C H 1.187317 1.084680 0.084787 0.104 Uiso 0.44(3) 1 calc R U P B 2 H38D H 1.307999 1.096438 0.130685 0.104 Uiso 0.44(3) 1 calc R U P B 2 C39A C 1.218(2) 1.2376(15) 0.1410(10) 0.086(3) Uani 0.44(3) 1 d D U P B 2 H39C H 1.265199 1.269667 0.114219 0.104 Uiso 0.44(3) 1 calc R U P B 2 H39D H 1.130685 1.254882 0.136927 0.104 Uiso 0.44(3) 1 calc R U P B 2 C40A C 1.276(2) 1.2830(16) 0.2038(10) 0.082(3) Uani 0.44(3) 1 d D U P B 2 H40C H 1.270273 1.360136 0.214381 0.099 Uiso 0.44(3) 1 calc R U P B 2 H40D H 1.365886 1.271391 0.206885 0.099 Uiso 0.44(3) 1 calc R U P B 2 C41A C 1.208(3) 1.2288(9) 0.2459(9) 0.076(3) Uani 0.44(3) 1 d D U P B 2 H41C H 1.256110 1.249970 0.284558 0.091 Uiso 0.44(3) 1 calc R U P B 2 H41D H 1.125126 1.254759 0.249420 0.091 Uiso 0.44(3) 1 calc R U P B 2 C43A C 0.6295(8) 0.7122(8) 0.3785(4) 0.0485(13) Uani 0.68(2) 1 d D U P C 2 C44A C 0.5175(8) 0.7767(7) 0.3715(5) 0.0564(18) Uani 0.68(2) 1 d D U P C 2 H44C H 0.504862 0.783831 0.330993 0.068 Uiso 0.68(2) 1 calc R U P C 2 H44D H 0.535763 0.848503 0.396760 0.068 Uiso 0.68(2) 1 calc R U P C 2 C45A C 0.6000(10) 0.5974(8) 0.3393(5) 0.060(2) Uani 0.68(2) 1 d D U P C 2 H45C H 0.670570 0.555528 0.344873 0.072 Uiso 0.68(2) 1 calc R U P C 2 H45D H 0.589873 0.601066 0.298205 0.072 Uiso 0.68(2) 1 calc R U P C 2 C46A C 0.6488(9) 0.7029(8) 0.4429(4) 0.0557(18) Uani 0.68(2) 1 d D U P C 2 H46C H 0.667899 0.774331 0.468573 0.067 Uiso 0.68(2) 1 calc R U P C 2 H46D H 0.720286 0.661835 0.448172 0.067 Uiso 0.68(2) 1 calc R U P C 2 C47A C 0.3946(8) 0.7209(8) 0.3877(6) 0.0639(17) Uani 0.68(2) 1 d D U P C 2 H47A H 0.322881 0.763117 0.382628 0.077 Uiso 0.68(2) 1 calc R U P C 2 C48A C 0.3682(9) 0.6084(10) 0.3473(5) 0.071(2) Uani 0.68(2) 1 d D U P C 2 H48C H 0.290502 0.572591 0.356302 0.085 Uiso 0.68(2) 1 calc R U P C 2 H48D H 0.356297 0.614324 0.306572 0.085 Uiso 0.68(2) 1 calc R U P C 2 C49A C 0.4774(10) 0.5417(8) 0.3550(5) 0.0710(19) Uani 0.68(2) 1 d D U P C 2 H49A H 0.458508 0.469429 0.329214 0.085 Uiso 0.68(2) 1 calc R U P C 2 C50A C 0.4994(13) 0.5331(7) 0.4186(5) 0.0757(19) Uani 0.68(2) 1 d D U P C 2 H50C H 0.570437 0.491200 0.423149 0.091 Uiso 0.68(2) 1 calc R U P C 2 H50D H 0.424324 0.496149 0.429324 0.091 Uiso 0.68(2) 1 calc R U P C 2 C51A C 0.5279(9) 0.6466(8) 0.4597(4) 0.0656(18) Uani 0.68(2) 1 d D U P C 2 H51A H 0.541230 0.640387 0.500800 0.079 Uiso 0.68(2) 1 calc R U P C 2 C52A C 0.4178(11) 0.7140(8) 0.4525(5) 0.0691(19) Uani 0.68(2) 1 d D U P C 2 H52C H 0.437754 0.785913 0.477481 0.083 Uiso 0.68(2) 1 calc R U P C 2 H52D H 0.341485 0.681160 0.464468 0.083 Uiso 0.68(2) 1 calc R U P C 2 C53A C 0.9147(13) 0.5631(9) 0.1900(4) 0.100(2) Uani 0.536(6) 1 d D U P A 2 H53C H 0.971097 0.605497 0.171095 0.120 Uiso 0.536(6) 1 calc R U P A 2 H53D H 0.838692 0.535489 0.163092 0.120 Uiso 0.536(6) 1 calc R U P A 2 C54A C 0.9782(14) 0.4740(10) 0.2052(5) 0.114(3) Uani 0.536(6) 1 d D U P A 2 H54C H 1.049115 0.458732 0.181972 0.137 Uiso 0.536(6) 1 calc R U P A 2 H54D H 0.919211 0.409296 0.198275 0.137 Uiso 0.536(6) 1 calc R U P A 2 C55A C 1.0248(14) 0.5119(11) 0.2702(6) 0.118(3) Uani 0.536(6) 1 d D U P A 2 H55C H 0.999464 0.457539 0.291408 0.142 Uiso 0.536(6) 1 calc R U P A 2 H55D H 1.116908 0.525874 0.275658 0.142 Uiso 0.536(6) 1 calc R U P A 2 C56A C 0.9707(13) 0.6032(9) 0.2899(5) 0.102(2) Uani 0.536(6) 1 d D U P A 2 H56C H 1.036624 0.662904 0.303464 0.122 Uiso 0.536(6) 1 calc R U P A 2 H56D H 0.924252 0.595631 0.323134 0.122 Uiso 0.536(6) 1 calc R U P A 2 C66 C 0.868(4) 0.672(3) 0.5682(19) 0.26(2) Uani 0.5 1 d D U P G -1 H66A H 0.895206 0.729150 0.549909 0.394 Uiso 0.5 1 calc R U P G -1 H66B H 0.920860 0.678242 0.604429 0.394 Uiso 0.5 1 calc R U P G -1 H66C H 0.781041 0.677221 0.576385 0.394 Uiso 0.5 1 calc R U P G -1 C65 C 0.879(3) 0.564(3) 0.5271(13) 0.261(14) Uani 0.5 1 d D U P G -1 H65A H 0.805514 0.514767 0.529292 0.313 Uiso 0.5 1 calc R U P G -1 H65B H 0.875408 0.573583 0.486970 0.313 Uiso 0.5 1 calc R U P G -1 C64 C 0.997(3) 0.512(3) 0.5393(12) 0.277(12) Uani 0.5 1 d D U P G -1 H64A H 0.992606 0.489626 0.576205 0.333 Uiso 0.5 1 calc R U P G -1 H64B H 1.069792 0.565469 0.544285 0.333 Uiso 0.5 1 calc R U P G -1 C63 C 1.017(2) 0.416(2) 0.4916(11) 0.230(10) Uani 0.5 1 d D U P G -1 H63A H 0.934428 0.379080 0.473634 0.276 Uiso 0.5 1 calc R U P G -1 H63B H 1.062074 0.365709 0.509088 0.276 Uiso 0.5 1 calc R U P G -1 C62 C 1.091(3) 0.448(3) 0.4444(15) 0.230(11) Uani 0.5 1 d D U P G -1 H62A H 1.157570 0.505266 0.462602 0.276 Uiso 0.5 1 calc R U P G -1 H62B H 1.034811 0.475144 0.417466 0.276 Uiso 0.5 1 calc R U P G -1 C61 C 1.150(4) 0.351(3) 0.4105(18) 0.210(15) Uani 0.5 1 d D U P G -1 H61A H 1.159479 0.359559 0.371085 0.315 Uiso 0.5 1 calc R U P G -1 H61B H 1.096482 0.286468 0.408921 0.315 Uiso 0.5 1 calc R U P G -1 H61C H 1.232601 0.347291 0.429945 0.315 Uiso 0.5 1 calc R U P G -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 Y1 0.0436(2) 0.03758(18) 0.03708(19) 0.00810(13) 0.00679(13) 0.00787(13) O1 0.082(2) 0.0583(16) 0.082(2) 0.0258(15) 0.0241(16) 0.0372(15) C53 0.106(5) 0.089(5) 0.116(5) 0.036(4) 0.037(4) 0.038(4) C54 0.108(5) 0.104(5) 0.125(5) 0.045(4) 0.022(4) 0.037(4) C55 0.116(6) 0.099(5) 0.130(5) 0.051(5) 0.021(5) 0.033(5) C56 0.100(5) 0.087(5) 0.118(5) 0.054(4) 0.041(5) 0.040(4) N1 0.054(2) 0.0366(15) 0.063(2) 0.0006(14) 0.0125(16) 0.0019(14) N2 0.128(3) 0.069(2) 0.094(3) 0.015(2) 0.054(2) 0.039(2) N4 0.0480(19) 0.0584(18) 0.0386(17) 0.0128(14) 0.0086(14) -0.0045(15) N5 0.0548(19) 0.0714(19) 0.063(2) 0.0322(16) 0.0121(16) 0.0002(16) C35 0.045(2) 0.064(2) 0.047(2) 0.0173(18) 0.0123(17) -0.0037(17) C36 0.045(5) 0.068(4) 0.058(4) 0.023(4) 0.012(4) -0.002(4) C37 0.086(5) 0.085(4) 0.067(4) 0.044(3) 0.010(4) -0.018(4) C38 0.099(5) 0.097(5) 0.073(4) 0.044(4) 0.001(4) -0.038(4) C39 0.101(4) 0.094(5) 0.072(5) 0.045(4) -0.007(4) -0.026(5) C40 0.092(4) 0.089(4) 0.072(5) 0.040(4) -0.002(5) -0.031(4) C41 0.081(4) 0.080(4) 0.072(5) 0.034(4) 0.001(5) -0.014(4) N6 0.0548(19) 0.0399(15) 0.0431(17) 0.0124(13) 0.0186(15) 0.0047(14) C43 0.064(4) 0.040(3) 0.055(4) 0.014(3) 0.022(3) 0.005(3) C44 0.062(4) 0.044(4) 0.065(5) 0.013(4) 0.023(4) 0.008(4) C45 0.072(5) 0.039(4) 0.065(5) 0.012(4) 0.017(4) 0.003(4) C46 0.071(5) 0.048(5) 0.058(4) 0.021(4) 0.029(4) 0.005(4) C47 0.064(4) 0.057(4) 0.075(5) 0.015(4) 0.024(4) 0.004(4) C48 0.068(5) 0.049(5) 0.086(5) 0.013(4) 0.023(4) -0.005(4) C49 0.077(4) 0.045(4) 0.082(4) 0.016(4) 0.016(4) -0.001(4) C50 0.085(5) 0.055(4) 0.081(5) 0.025(4) 0.026(4) -0.003(4) C51 0.079(4) 0.055(4) 0.071(4) 0.024(4) 0.032(4) 0.006(4) C52 0.070(5) 0.064(4) 0.077(5) 0.020(5) 0.029(5) 0.005(4) C1 0.049(2) 0.0393(18) 0.054(2) -0.0013(16) 0.0080(18) -0.0008(16) C2 0.049(2) 0.0388(18) 0.053(2) 0.0002(16) 0.0079(17) 0.0039(16) C3 0.049(2) 0.051(2) 0.051(2) 0.0003(17) 0.0108(18) 0.0042(18) C4 0.061(3) 0.072(3) 0.064(3) 0.000(2) 0.006(2) 0.011(2) C5 0.054(3) 0.111(4) 0.074(3) 0.003(3) 0.001(2) 0.008(3) C6 0.058(3) 0.093(4) 0.073(3) -0.012(3) 0.003(2) -0.016(3) C7 0.064(3) 0.059(2) 0.069(3) -0.008(2) 0.012(2) -0.010(2) C8 0.048(2) 0.051(2) 0.053(2) -0.0029(18) 0.0147(18) -0.0059(18) C9 0.074(3) 0.0346(18) 0.068(3) 0.0046(17) 0.017(2) 0.0028(18) C10 0.105(3) 0.057(2) 0.092(3) 0.020(2) 0.046(3) 0.024(2) C16 0.049(2) 0.0378(18) 0.050(2) 0.0052(16) 0.0094(18) 0.0090(16) C27 0.049(2) 0.050(2) 0.039(2) 0.0131(16) 0.0047(16) -0.0033(17) C28 0.050(2) 0.0482(19) 0.0380(19) 0.0120(16) 0.0109(16) 0.0027(17) C29 0.054(2) 0.0451(19) 0.040(2) 0.0082(16) 0.0059(17) 0.0086(17) C30 0.076(3) 0.062(2) 0.043(2) 0.0120(19) 0.005(2) 0.014(2) C31 0.082(3) 0.075(3) 0.049(3) 0.003(2) -0.014(2) 0.019(3) C32 0.060(3) 0.065(3) 0.073(3) 0.002(2) -0.013(2) 0.005(2) C33 0.045(2) 0.060(2) 0.062(3) 0.007(2) 0.0014(19) 0.0007(19) C34 0.047(2) 0.0454(19) 0.043(2) 0.0062(16) 0.0061(17) 0.0049(17) C42 0.064(3) 0.0448(19) 0.037(2) 0.0130(16) 0.0151(18) 0.0052(18) C57 0.079(3) 0.062(2) 0.043(2) 0.0207(18) 0.0191(19) 0.021(2) Si1 0.079(2) 0.0566(12) 0.0372(12) 0.0115(9) 0.0054(11) 0.0074(12) C58 0.108(6) 0.114(8) 0.064(6) 0.022(5) -0.001(4) 0.032(5) C59 0.118(7) 0.089(6) 0.052(4) 0.028(4) -0.005(4) -0.024(5) C60 0.123(8) 0.077(4) 0.069(4) 0.005(3) 0.010(5) -0.007(5) N3 0.044(2) 0.031(2) 0.045(3) 0.005(2) 0.009(2) 0.007(2) C17 0.047(2) 0.0259(18) 0.050(2) 0.0049(17) 0.0082(19) 0.0072(17) C18 0.096(3) 0.044(2) 0.061(3) 0.004(2) 0.006(3) 0.012(2) C19 0.063(3) 0.045(2) 0.096(3) -0.001(3) 0.022(3) 0.003(2) C20 0.063(3) 0.038(2) 0.076(3) 0.004(2) -0.004(3) 0.015(2) C21 0.105(4) 0.060(3) 0.077(3) 0.005(3) -0.001(3) 0.025(3) C22 0.090(4) 0.061(3) 0.104(4) 0.004(3) -0.015(4) 0.003(3) C23 0.072(3) 0.065(3) 0.107(4) 0.002(3) 0.014(3) 0.005(3) C24 0.084(4) 0.052(3) 0.100(4) 0.019(3) 0.023(3) 0.003(3) C25 0.068(3) 0.049(3) 0.079(3) 0.015(3) 0.005(3) 0.016(2) C26 0.089(4) 0.057(3) 0.079(4) 0.003(3) 0.014(3) 0.017(3) C11 0.148(6) 0.112(5) 0.142(5) 0.004(4) 0.067(5) 0.055(5) C12 0.171(6) 0.111(5) 0.153(5) 0.003(5) 0.060(5) 0.064(5) C13 0.185(7) 0.092(5) 0.140(5) 0.002(4) 0.045(5) 0.068(5) C14 0.177(6) 0.072(4) 0.140(5) 0.006(4) 0.030(5) 0.052(4) C15 0.152(6) 0.067(4) 0.121(5) 0.012(4) 0.024(5) 0.046(4) N3A 0.045(5) 0.032(5) 0.048(6) 0.001(5) 0.009(5) 0.008(5) C17A 0.060(4) 0.035(3) 0.063(4) 0.004(3) 0.007(3) 0.009(3) C18A 0.071(4) 0.047(4) 0.079(4) -0.004(4) 0.008(4) 0.010(4) C19A 0.081(4) 0.047(4) 0.078(4) 0.005(4) -0.003(4) 0.009(4) C20A 0.072(4) 0.046(4) 0.080(4) 0.005(4) 0.011(4) 0.004(4) C21A 0.080(4) 0.053(4) 0.083(5) 0.004(4) 0.004(4) 0.015(4) C22A 0.094(5) 0.061(5) 0.083(5) 0.005(5) 0.004(5) 0.018(5) C23A 0.086(5) 0.057(4) 0.083(4) 0.012(4) 0.005(4) 0.009(4) C24A 0.077(5) 0.062(5) 0.092(5) 0.004(5) 0.010(5) 0.005(5) C25A 0.075(5) 0.054(4) 0.092(5) 0.010(4) 0.016(5) 0.003(4) C26A 0.077(6) 0.052(5) 0.092(5) 0.016(5) 0.007(6) 0.010(5) C11A 0.156(6) 0.100(6) 0.135(6) 0.006(6) 0.065(6) 0.053(6) C12A 0.167(7) 0.100(7) 0.148(6) 0.006(6) 0.062(6) 0.054(6) C13A 0.171(7) 0.081(6) 0.142(6) 0.003(6) 0.056(6) 0.061(6) C14A 0.176(6) 0.085(5) 0.143(6) 0.012(5) 0.046(6) 0.061(5) C15A 0.164(6) 0.077(5) 0.128(6) 0.012(5) 0.039(6) 0.048(6) Si1A 0.110(6) 0.071(4) 0.049(4) 0.025(3) 0.013(4) 0.001(4) C58A 0.124(12) 0.084(13) 0.047(11) 0.012(10) 0.001(9) 0.040(10) C59A 0.116(11) 0.085(11) 0.066(10) 0.012(9) 0.002(9) -0.010(10) C60A 0.117(11) 0.075(9) 0.070(9) 0.008(8) 0.004(10) 0.002(10) C36A 0.046(5) 0.068(5) 0.056(5) 0.021(4) 0.015(4) 0.000(4) C37A 0.086(6) 0.080(5) 0.070(4) 0.038(4) 0.008(4) -0.019(5) C38A 0.098(6) 0.093(5) 0.070(4) 0.038(4) 0.003(4) -0.034(5) C39A 0.099(5) 0.090(5) 0.074(5) 0.044(4) -0.008(5) -0.027(5) C40A 0.089(4) 0.087(5) 0.073(6) 0.036(4) 0.000(5) -0.020(4) C41A 0.079(5) 0.080(4) 0.073(5) 0.039(4) 0.001(5) -0.016(4) C43A 0.060(3) 0.037(2) 0.052(3) 0.014(2) 0.021(2) 0.004(2) C44A 0.062(3) 0.047(3) 0.065(4) 0.017(3) 0.022(3) 0.004(3) C45A 0.072(4) 0.041(3) 0.065(4) 0.008(3) 0.016(3) 0.001(3) C46A 0.071(4) 0.046(3) 0.057(3) 0.019(3) 0.024(3) 0.009(3) C47A 0.063(3) 0.057(3) 0.075(4) 0.016(3) 0.023(3) 0.007(3) C48A 0.067(4) 0.056(4) 0.086(4) 0.010(3) 0.019(3) -0.005(3) C49A 0.081(4) 0.046(3) 0.085(4) 0.014(3) 0.017(3) -0.007(3) C50A 0.090(4) 0.054(3) 0.089(4) 0.028(3) 0.027(4) -0.006(3) C51A 0.078(4) 0.056(3) 0.073(3) 0.028(3) 0.032(3) 0.006(3) C52A 0.069(4) 0.071(3) 0.072(4) 0.020(3) 0.029(3) 0.001(3) C53A 0.109(5) 0.088(5) 0.107(5) 0.017(4) 0.019(4) 0.048(4) C54A 0.126(5) 0.100(5) 0.123(5) 0.025(5) 0.020(5) 0.044(4) C55A 0.117(6) 0.117(5) 0.131(5) 0.042(5) 0.011(5) 0.037(5) C56A 0.112(5) 0.086(4) 0.121(4) 0.045(4) 0.003(4) 0.039(4) C66 0.24(4) 0.31(3) 0.20(3) 0.02(2) -0.12(3) 0.00(3) C65 0.25(3) 0.30(3) 0.20(2) 0.045(19) -0.09(2) 0.01(2) C64 0.24(2) 0.34(3) 0.22(2) 0.018(18) -0.05(2) 0.021(19) C63 0.151(18) 0.34(3) 0.17(2) 0.024(15) -0.057(13) -0.020(18) C62 0.16(2) 0.27(3) 0.24(3) 0.05(2) -0.024(17) -0.020(19) C61 0.18(3) 0.25(3) 0.19(3) 0.05(2) 0.01(2) -0.049(19) _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 Y1 O1 2.393(2) . ? Y1 N6 2.591(3) . ? Y1 C1 2.490(4) . ? Y1 C27 2.500(4) . ? Y1 C57 2.412(3) . ? Y1 N3 2.458(5) . ? Y1 N3A 2.462(14) . ? O1 C53 1.467(10) . ? O1 C56 1.405(9) . ? O1 C53A 1.408(9) . ? O1 C56A 1.482(9) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C53 C54 1.426(11) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C54 C55 1.514(12) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C55 C56 1.425(11) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? N1 C1 1.379(4) . ? N1 C8 1.390(5) . ? N1 C9 1.450(4) . ? N2 C10 1.456(4) . ? N2 C11 1.469(6) . ? N2 C15 1.464(6) . ? N2 C11A 1.485(14) . ? N2 C15A 1.392(14) . ? N4 C35 1.457(4) . ? N4 C27 1.372(5) . ? N4 C34 1.392(4) . ? N5 C36 1.459(9) . ? N5 C37 1.476(10) . ? N5 C41 1.465(10) . ? N5 C36A 1.459(12) . ? N5 C37A 1.442(12) . ? N5 C41A 1.466(12) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C35 H35C 0.9700 . ? C35 H35D 0.9700 . ? C35 C36 1.527(10) . ? C35 C36A 1.510(12) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 C38 1.528(10) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C38 C39 1.504(10) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C39 C40 1.518(10) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 C41 1.522(11) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? N6 C43 1.488(13) . ? N6 C42 1.292(5) . ? N6 C43A 1.481(7) . ? C43 C44 1.523(14) . ? C43 C45 1.545(14) . ? C43 C46 1.533(14) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C44 C47 1.559(14) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C45 C49 1.544(14) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C46 C51 1.540(14) . ? C47 H47 0.9800 . ? C47 C48 1.522(15) . ? C47 C52 1.532(15) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C48 C49 1.522(15) . ? C49 H49 0.9800 . ? C49 C50 1.519(15) . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C50 C51 1.523(15) . ? C51 H51 0.9800 . ? C51 C52 1.522(15) . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C1 C2 1.409(5) . ? C2 C3 1.438(5) . ? C2 C16 1.431(5) . ? C3 C4 1.390(6) . ? C3 C8 1.405(5) . ? C4 H4 0.9300 . ? C4 C5 1.384(6) . ? C5 H5 0.9300 . ? C5 C6 1.391(7) . ? C6 H6 0.9300 . ? C6 C7 1.366(7) . ? C7 H7 0.9300 . ? C7 C8 1.386(6) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.518(5) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C16 H16 0.9300 . ? C16 H16A 0.9300 . ? C16 N3 1.283(6) . ? C16 N3A 1.293(15) . ? C27 C28 1.412(5) . ? C28 C29 1.440(5) . ? C28 C42 1.428(5) . ? C29 C30 1.394(5) . ? C29 C34 1.409(5) . ? C30 H30 0.9300 . ? C30 C31 1.376(6) . ? C31 H31 0.9300 . ? C31 C32 1.379(7) . ? C32 H32 0.9300 . ? C32 C33 1.372(6) . ? C33 H33 0.9300 . ? C33 C34 1.378(5) . ? C42 H42 0.9300 . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C57 H57C 0.9700 . ? C57 H57D 0.9700 . ? C57 Si1 1.810(5) . ? C57 Si1A 1.867(12) . ? Si1 C58 1.855(8) . ? Si1 C59 1.875(7) . ? Si1 C60 1.850(7) . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? N3 C17 1.487(6) . ? C17 C18 1.516(8) . ? C17 C19 1.516(8) . ? C17 C20 1.521(8) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C18 C21 1.570(8) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 C23 1.585(9) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 C25 1.572(7) . ? C21 H21 0.9800 . ? C21 C22 1.487(10) . ? C21 C26 1.504(9) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 C23 1.460(11) . ? C23 H23 0.9800 . ? C23 C24 1.489(10) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C24 C25 1.510(9) . ? C25 H25 0.9800 . ? C25 C26 1.497(9) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.591(7) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.520(8) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.503(7) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.551(7) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? N3A C17A 1.492(15) . ? C17A C18A 1.495(18) . ? C17A C19A 1.520(18) . ? C17A C20A 1.520(18) . ? C18A H18C 0.9700 . ? C18A H18D 0.9700 . ? C18A C21A 1.595(17) . ? C19A H19C 0.9700 . ? C19A H19D 0.9700 . ? C19A C23A 1.639(17) . ? C20A H20C 0.9700 . ? C20A H20D 0.9700 . ? C20A C25A 1.584(17) . ? C21A H21A 0.9800 . ? C21A C22A 1.487(19) . ? C21A C26A 1.486(18) . ? C22A H22C 0.9700 . ? C22A H22D 0.9700 . ? C22A C23A 1.428(19) . ? C23A H23A 0.9800 . ? C23A C24A 1.506(19) . ? C24A H24C 0.9700 . ? C24A H24D 0.9700 . ? C24A C25A 1.504(18) . ? C25A H25A 0.9800 . ? C25A C26A 1.534(18) . ? C26A H26C 0.9700 . ? C26A H26D 0.9700 . ? C11A H11C 0.9700 . ? C11A H11D 0.9700 . ? C11A C12A 1.601(15) . ? C12A H12C 0.9700 . ? C12A H12D 0.9700 . ? C12A C13A 1.560(15) . ? C13A H13C 0.9700 . ? C13A H13D 0.9700 . ? C13A C14A 1.546(15) . ? C14A H14C 0.9700 . ? C14A H14D 0.9700 . ? C14A C15A 1.576(15) . ? C15A H15C 0.9700 . ? C15A H15D 0.9700 . ? Si1A C58A 1.841(13) . ? Si1A C59A 1.874(13) . ? Si1A C60A 1.846(13) . ? C58A H58D 0.9600 . ? C58A H58E 0.9600 . ? C58A H58F 0.9600 . ? C59A H59D 0.9600 . ? C59A H59E 0.9600 . ? C59A H59F 0.9600 . ? C60A H60D 0.9600 . ? C60A H60E 0.9600 . ? C60A H60F 0.9600 . ? C36A H36C 0.9700 . ? C36A H36D 0.9700 . ? C37A H37C 0.9700 . ? C37A H37D 0.9700 . ? C37A C38A 1.531(12) . ? C38A H38C 0.9700 . ? C38A H38D 0.9700 . ? C38A C39A 1.537(12) . ? C39A H39C 0.9700 . ? C39A H39D 0.9700 . ? C39A C40A 1.513(12) . ? C40A H40C 0.9700 . ? C40A H40D 0.9700 . ? C40A C41A 1.517(12) . ? C41A H41C 0.9700 . ? C41A H41D 0.9700 . ? C43A C44A 1.516(8) . ? C43A C45A 1.539(8) . ? C43A C46A 1.535(8) . ? C44A H44C 0.9700 . ? C44A H44D 0.9700 . ? C44A C47A 1.548(8) . ? C45A H45C 0.9700 . ? C45A H45D 0.9700 . ? C45A C49A 1.539(8) . ? C46A H46C 0.9700 . ? C46A H46D 0.9700 . ? C46A C51A 1.538(8) . ? C47A H47A 0.9800 . ? C47A C48A 1.526(9) . ? C47A C52A 1.538(9) . ? C48A H48C 0.9700 . ? C48A H48D 0.9700 . ? C48A C49A 1.512(9) . ? C49A H49A 0.9800 . ? C49A C50A 1.515(9) . ? C50A H50C 0.9700 . ? C50A H50D 0.9700 . ? C50A C51A 1.543(9) . ? C51A H51A 0.9800 . ? C51A C52A 1.524(9) . ? C52A H52C 0.9700 . ? C52A H52D 0.9700 . ? C53A H53C 0.9700 . ? C53A H53D 0.9700 . ? C53A C54A 1.462(10) . ? C54A H54C 0.9700 . ? C54A H54D 0.9700 . ? C54A C55A 1.516(12) . ? C55A H55C 0.9700 . ? C55A H55D 0.9700 . ? C55A C56A 1.346(11) . ? C56A H56C 0.9700 . ? C56A H56D 0.9700 . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C66 H66C 0.9600 . ? C66 C65 1.518(13) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C65 C64 1.495(13) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C64 C63 1.508(13) . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C63 C62 1.516(13) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C62 C61 1.523(13) . ? C61 H61A 0.9600 . ? C61 H61B 0.9600 . ? C61 H61C 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 Y1 N6 85.44(9) . . ? O1 Y1 C1 96.10(11) . . ? O1 Y1 C27 83.49(11) . . ? O1 Y1 C57 92.63(12) . . ? O1 Y1 N3 168.93(19) . . ? O1 Y1 N3A 167.8(7) . . ? C1 Y1 N6 96.51(11) . . ? C1 Y1 C27 166.45(12) . . ? C27 Y1 N6 69.94(11) . . ? C57 Y1 N6 164.82(12) . . ? C57 Y1 C1 98.66(14) . . ? C57 Y1 C27 94.88(13) . . ? C57 Y1 N3 91.5(3) . . ? C57 Y1 N3A 94.2(11) . . ? N3 Y1 N6 93.2(3) . . ? N3 Y1 C1 73.11(15) . . ? N3 Y1 C27 106.38(15) . . ? N3A Y1 N6 90.5(11) . . ? N3A Y1 C1 72.9(4) . . ? N3A Y1 C27 106.0(4) . . ? C53 O1 Y1 118.9(4) . . ? C56 O1 Y1 130.7(5) . . ? C56 O1 C53 107.2(6) . . ? C53A O1 Y1 125.0(4) . . ? C53A O1 C56A 105.1(6) . . ? C56A O1 Y1 126.2(4) . . ? O1 C53 H53A 110.3 . . ? O1 C53 H53B 110.3 . . ? H53A C53 H53B 108.5 . . ? C54 C53 O1 107.1(8) . . ? C54 C53 H53A 110.3 . . ? C54 C53 H53B 110.3 . . ? C53 C54 H54A 110.2 . . ? C53 C54 H54B 110.2 . . ? C53 C54 C55 107.6(9) . . ? H54A C54 H54B 108.5 . . ? C55 C54 H54A 110.2 . . ? C55 C54 H54B 110.2 . . ? C54 C55 H55A 111.1 . . ? C54 C55 H55B 111.1 . . ? H55A C55 H55B 109.1 . . ? C56 C55 C54 103.1(9) . . ? C56 C55 H55A 111.1 . . ? C56 C55 H55B 111.1 . . ? O1 C56 C55 110.9(8) . . ? O1 C56 H56A 109.5 . . ? O1 C56 H56B 109.5 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 108.0 . . ? C1 N1 C8 112.1(3) . . ? C1 N1 C9 124.3(3) . . ? C8 N1 C9 123.5(3) . . ? C10 N2 C11 109.8(5) . . ? C10 N2 C15 105.8(4) . . ? C10 N2 C11A 108.8(11) . . ? C15 N2 C11 115.6(7) . . ? C15A N2 C10 128.2(10) . . ? C15A N2 C11A 98.3(17) . . ? C27 N4 C35 125.0(3) . . ? C27 N4 C34 112.7(3) . . ? C34 N4 C35 122.2(3) . . ? C36 N5 C37 111.2(9) . . ? C36 N5 C41 112.9(8) . . ? C41 N5 C37 105.9(10) . . ? C36A N5 C41A 107.6(10) . . ? C37A N5 C36A 113.8(11) . . ? C37A N5 C41A 114.2(13) . . ? N4 C35 H35A 109.5 . . ? N4 C35 H35B 109.5 . . ? N4 C35 H35C 109.2 . . ? N4 C35 H35D 109.2 . . ? N4 C35 C36 110.9(5) . . ? N4 C35 C36A 111.9(6) . . ? H35A C35 H35B 108.1 . . ? H35C C35 H35D 107.9 . . ? C36 C35 H35A 109.5 . . ? C36 C35 H35B 109.5 . . ? C36A C35 H35C 109.2 . . ? C36A C35 H35D 109.2 . . ? N5 C36 C35 112.8(7) . . ? N5 C36 H36A 109.0 . . ? N5 C36 H36B 109.0 . . ? C35 C36 H36A 109.0 . . ? C35 C36 H36B 109.0 . . ? H36A C36 H36B 107.8 . . ? N5 C37 H37A 109.3 . . ? N5 C37 H37B 109.3 . . ? N5 C37 C38 111.7(9) . . ? H37A C37 H37B 107.9 . . ? C38 C37 H37A 109.3 . . ? C38 C37 H37B 109.3 . . ? C37 C38 H38A 108.8 . . ? C37 C38 H38B 108.8 . . ? H38A C38 H38B 107.7 . . ? C39 C38 C37 113.6(10) . . ? C39 C38 H38A 108.8 . . ? C39 C38 H38B 108.8 . . ? C38 C39 H39A 109.6 . . ? C38 C39 H39B 109.6 . . ? C38 C39 C40 110.2(8) . . ? H39A C39 H39B 108.1 . . ? C40 C39 H39A 109.6 . . ? C40 C39 H39B 109.6 . . ? C39 C40 H40A 109.4 . . ? C39 C40 H40B 109.4 . . ? C39 C40 C41 111.3(9) . . ? H40A C40 H40B 108.0 . . ? C41 C40 H40A 109.4 . . ? C41 C40 H40B 109.4 . . ? N5 C41 C40 111.3(10) . . ? N5 C41 H41A 109.4 . . ? N5 C41 H41B 109.4 . . ? C40 C41 H41A 109.4 . . ? C40 C41 H41B 109.4 . . ? H41A C41 H41B 108.0 . . ? C43 N6 Y1 126.9(9) . . ? C42 N6 Y1 111.8(2) . . ? C42 N6 C43 121.2(9) . . ? C42 N6 C43A 119.3(5) . . ? C43A N6 Y1 128.9(4) . . ? N6 C43 C44 109.1(13) . . ? N6 C43 C45 106.4(13) . . ? N6 C43 C46 116.1(14) . . ? C44 C43 C45 109.5(15) . . ? C44 C43 C46 108.4(13) . . ? C46 C43 C45 107.2(14) . . ? C43 C44 H44A 109.6 . . ? C43 C44 H44B 109.6 . . ? C43 C44 C47 110.4(12) . . ? H44A C44 H44B 108.1 . . ? C47 C44 H44A 109.6 . . ? C47 C44 H44B 109.6 . . ? C43 C45 H45A 109.7 . . ? C43 C45 H45B 109.7 . . ? H45A C45 H45B 108.2 . . ? C49 C45 C43 110.0(13) . . ? C49 C45 H45A 109.7 . . ? C49 C45 H45B 109.7 . . ? C43 C46 H46A 109.4 . . ? C43 C46 H46B 109.4 . . ? C43 C46 C51 111.3(12) . . ? H46A C46 H46B 108.0 . . ? C51 C46 H46A 109.4 . . ? C51 C46 H46B 109.4 . . ? C44 C47 H47 109.9 . . ? C48 C47 C44 109.7(13) . . ? C48 C47 H47 109.9 . . ? C48 C47 C52 111.7(13) . . ? C52 C47 C44 105.7(13) . . ? C52 C47 H47 109.9 . . ? C47 C48 H48A 110.0 . . ? C47 C48 H48B 110.0 . . ? H48A C48 H48B 108.4 . . ? C49 C48 C47 108.4(13) . . ? C49 C48 H48A 110.0 . . ? C49 C48 H48B 110.0 . . ? C45 C49 H49 108.8 . . ? C48 C49 C45 105.6(14) . . ? C48 C49 H49 108.8 . . ? C50 C49 C45 110.7(15) . . ? C50 C49 C48 114.1(16) . . ? C50 C49 H49 108.8 . . ? C49 C50 H50A 109.8 . . ? C49 C50 H50B 109.8 . . ? C49 C50 C51 109.3(14) . . ? H50A C50 H50B 108.3 . . ? C51 C50 H50A 109.8 . . ? C51 C50 H50B 109.8 . . ? C46 C51 H51 110.1 . . ? C50 C51 C46 107.5(14) . . ? C50 C51 H51 110.1 . . ? C52 C51 C46 110.2(14) . . ? C52 C51 C50 108.6(15) . . ? C52 C51 H51 110.1 . . ? C47 C52 H52A 109.4 . . ? C47 C52 H52B 109.4 . . ? C51 C52 C47 111.4(13) . . ? C51 C52 H52A 109.4 . . ? C51 C52 H52B 109.4 . . ? H52A C52 H52B 108.0 . . ? N1 C1 Y1 147.4(3) . . ? N1 C1 C2 105.0(3) . . ? C2 C1 Y1 106.1(2) . . ? C1 C2 C3 109.8(3) . . ? C1 C2 C16 123.8(3) . . ? C16 C2 C3 126.4(3) . . ? C4 C3 C2 135.5(4) . . ? C4 C3 C8 118.7(4) . . ? C8 C3 C2 105.8(3) . . ? C3 C4 H4 120.6 . . ? C5 C4 C3 118.9(4) . . ? C5 C4 H4 120.6 . . ? C4 C5 H5 119.3 . . ? C4 C5 C6 121.4(5) . . ? C6 C5 H5 119.3 . . ? C5 C6 H6 119.7 . . ? C7 C6 C5 120.6(4) . . ? C7 C6 H6 119.7 . . ? C6 C7 H7 120.8 . . ? C6 C7 C8 118.3(4) . . ? C8 C7 H7 120.8 . . ? N1 C8 C3 107.3(3) . . ? C7 C8 N1 130.6(4) . . ? C7 C8 C3 122.1(4) . . ? N1 C9 H9A 109.5 . . ? N1 C9 H9B 109.5 . . ? N1 C9 C10 110.6(3) . . ? H9A C9 H9B 108.1 . . ? C10 C9 H9A 109.5 . . ? C10 C9 H9B 109.5 . . ? N2 C10 C9 112.3(4) . . ? N2 C10 H10A 109.1 . . ? N2 C10 H10B 109.1 . . ? C9 C10 H10A 109.1 . . ? C9 C10 H10B 109.1 . . ? H10A C10 H10B 107.9 . . ? C2 C16 H16 117.7 . . ? C2 C16 H16A 117.9 . . ? N3 C16 C2 124.7(4) . . ? N3 C16 H16 117.7 . . ? N3A C16 C2 124.1(8) . . ? N3A C16 H16A 117.9 . . ? N4 C27 Y1 143.4(2) . . ? N4 C27 C28 104.9(3) . . ? C28 C27 Y1 111.3(2) . . ? C27 C28 C29 109.7(3) . . ? C27 C28 C42 122.8(3) . . ? C42 C28 C29 127.5(3) . . ? C30 C29 C28 136.4(4) . . ? C30 C29 C34 117.7(4) . . ? C34 C29 C28 105.9(3) . . ? C29 C30 H30 120.4 . . ? C31 C30 C29 119.2(4) . . ? C31 C30 H30 120.4 . . ? C30 C31 H31 119.2 . . ? C30 C31 C32 121.6(4) . . ? C32 C31 H31 119.2 . . ? C31 C32 H32 119.5 . . ? C33 C32 C31 121.1(4) . . ? C33 C32 H32 119.5 . . ? C32 C33 H33 121.3 . . ? C32 C33 C34 117.5(4) . . ? C34 C33 H33 121.3 . . ? N4 C34 C29 106.8(3) . . ? C33 C34 N4 130.2(3) . . ? C33 C34 C29 122.9(4) . . ? N6 C42 C28 124.0(3) . . ? N6 C42 H42 118.0 . . ? C28 C42 H42 118.0 . . ? Y1 C57 H57A 102.4 . . ? Y1 C57 H57B 102.4 . . ? Y1 C57 H57C 105.1 . . ? Y1 C57 H57D 105.1 . . ? H57A C57 H57B 104.9 . . ? H57C C57 H57D 105.9 . . ? Si1 C57 Y1 138.7(3) . . ? Si1 C57 H57A 102.4 . . ? Si1 C57 H57B 102.4 . . ? Si1A C57 Y1 128.6(6) . . ? Si1A C57 H57C 105.1 . . ? Si1A C57 H57D 105.1 . . ? C57 Si1 C58 110.8(4) . . ? C57 Si1 C59 113.2(3) . . ? C57 Si1 C60 112.1(4) . . ? C58 Si1 C59 107.1(5) . . ? C60 Si1 C58 107.7(5) . . ? C60 Si1 C59 105.4(4) . . ? Si1 C58 H58A 109.5 . . ? Si1 C58 H58B 109.5 . . ? Si1 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? Si1 C59 H59A 109.5 . . ? Si1 C59 H59B 109.5 . . ? Si1 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si1 C60 H60A 109.5 . . ? Si1 C60 H60B 109.5 . . ? Si1 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C16 N3 Y1 110.9(3) . . ? C16 N3 C17 119.7(5) . . ? C17 N3 Y1 129.3(4) . . ? N3 C17 C18 107.4(6) . . ? N3 C17 C19 106.5(6) . . ? N3 C17 C20 115.9(5) . . ? C18 C17 C19 109.6(6) . . ? C18 C17 C20 108.6(5) . . ? C19 C17 C20 108.7(5) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 C21 110.5(5) . . ? H18A C18 H18B 108.1 . . ? C21 C18 H18A 109.5 . . ? C21 C18 H18B 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? C17 C19 C23 110.7(5) . . ? H19A C19 H19B 108.1 . . ? C23 C19 H19A 109.5 . . ? C23 C19 H19B 109.5 . . ? C17 C20 H20A 109.6 . . ? C17 C20 H20B 109.6 . . ? C17 C20 C25 110.2(5) . . ? H20A C20 H20B 108.1 . . ? C25 C20 H20A 109.6 . . ? C25 C20 H20B 109.6 . . ? C18 C21 H21 111.2 . . ? C22 C21 C18 105.2(6) . . ? C22 C21 H21 111.2 . . ? C22 C21 C26 111.3(6) . . ? C26 C21 C18 106.3(6) . . ? C26 C21 H21 111.2 . . ? C21 C22 H22A 108.5 . . ? C21 C22 H22B 108.5 . . ? H22A C22 H22B 107.5 . . ? C23 C22 C21 115.3(7) . . ? C23 C22 H22A 108.5 . . ? C23 C22 H22B 108.5 . . ? C19 C23 H23 111.2 . . ? C22 C23 C19 105.5(6) . . ? C22 C23 H23 111.2 . . ? C22 C23 C24 111.8(7) . . ? C24 C23 C19 105.5(7) . . ? C24 C23 H23 111.2 . . ? C23 C24 H24A 109.0 . . ? C23 C24 H24B 109.0 . . ? C23 C24 C25 113.0(6) . . ? H24A C24 H24B 107.8 . . ? C25 C24 H24A 109.0 . . ? C25 C24 H24B 109.0 . . ? C20 C25 H25 110.8 . . ? C24 C25 C20 107.4(5) . . ? C24 C25 H25 110.8 . . ? C26 C25 C20 106.2(6) . . ? C26 C25 C24 110.6(6) . . ? C26 C25 H25 110.8 . . ? C21 C26 H26A 109.1 . . ? C21 C26 H26B 109.1 . . ? C25 C26 C21 112.7(6) . . ? C25 C26 H26A 109.1 . . ? C25 C26 H26B 109.1 . . ? H26A C26 H26B 107.8 . . ? N2 C11 H11A 110.4 . . ? N2 C11 H11B 110.4 . . ? N2 C11 C12 106.6(7) . . ? H11A C11 H11B 108.6 . . ? C12 C11 H11A 110.4 . . ? C12 C11 H11B 110.4 . . ? C11 C12 H12A 108.5 . . ? C11 C12 H12B 108.5 . . ? H12A C12 H12B 107.5 . . ? C13 C12 C11 115.3(9) . . ? C13 C12 H12A 108.5 . . ? C13 C12 H12B 108.5 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 108.1 . . ? C14 C13 C12 110.8(8) . . ? C14 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? C13 C14 H14A 110.1 . . ? C13 C14 H14B 110.1 . . ? C13 C14 C15 107.9(8) . . ? H14A C14 H14B 108.4 . . ? C15 C14 H14A 110.1 . . ? C15 C14 H14B 110.1 . . ? N2 C15 C14 112.4(6) . . ? N2 C15 H15A 109.1 . . ? N2 C15 H15B 109.1 . . ? C14 C15 H15A 109.1 . . ? C14 C15 H15B 109.1 . . ? H15A C15 H15B 107.9 . . ? C16 N3A Y1 110.2(9) . . ? C16 N3A C17A 121.2(14) . . ? C17A N3A Y1 126.0(12) . . ? N3A C17A C18A 110.7(16) . . ? N3A C17A C19A 108.5(15) . . ? N3A C17A C20A 114(2) . . ? C18A C17A C19A 107.5(15) . . ? C18A C17A C20A 109.3(15) . . ? C19A C17A C20A 106.9(15) . . ? C17A C18A H18C 109.5 . . ? C17A C18A H18D 109.5 . . ? C17A C18A C21A 110.9(13) . . ? H18C C18A H18D 108.0 . . ? C21A C18A H18C 109.5 . . ? C21A C18A H18D 109.5 . . ? C17A C19A H19C 109.1 . . ? C17A C19A H19D 109.1 . . ? C17A C19A C23A 112.4(13) . . ? H19C C19A H19D 107.9 . . ? C23A C19A H19C 109.1 . . ? C23A C19A H19D 109.1 . . ? C17A C20A H20C 109.9 . . ? C17A C20A H20D 109.9 . . ? C17A C20A C25A 108.8(13) . . ? H20C C20A H20D 108.3 . . ? C25A C20A H20C 109.9 . . ? C25A C20A H20D 109.9 . . ? C18A C21A H21A 110.9 . . ? C22A C21A C18A 97.5(14) . . ? C22A C21A H21A 110.9 . . ? C26A C21A C18A 113.2(17) . . ? C26A C21A H21A 110.9 . . ? C26A C21A C22A 112.9(17) . . ? C21A C22A H22C 108.3 . . ? C21A C22A H22D 108.3 . . ? H22C C22A H22D 107.4 . . ? C23A C22A C21A 116.0(17) . . ? C23A C22A H22C 108.3 . . ? C23A C22A H22D 108.3 . . ? C19A C23A H23A 113.3 . . ? C22A C23A C19A 113.0(17) . . ? C22A C23A H23A 113.3 . . ? C22A C23A C24A 109.8(17) . . ? C24A C23A C19A 92.5(14) . . ? C24A C23A H23A 113.3 . . ? C23A C24A H24C 108.3 . . ? C23A C24A H24D 108.3 . . ? H24C C24A H24D 107.4 . . ? C25A C24A C23A 116.0(16) . . ? C25A C24A H24C 108.3 . . ? C25A C24A H24D 108.3 . . ? C20A C25A H25A 111.2 . . ? C24A C25A C20A 116.1(16) . . ? C24A C25A H25A 111.2 . . ? C24A C25A C26A 108.5(16) . . ? C26A C25A C20A 97.8(14) . . ? C26A C25A H25A 111.2 . . ? C21A C26A C25A 111.3(15) . . ? C21A C26A H26C 109.4 . . ? C21A C26A H26D 109.4 . . ? C25A C26A H26C 109.4 . . ? C25A C26A H26D 109.4 . . ? H26C C26A H26D 108.0 . . ? N2 C11A H11C 111.3 . . ? N2 C11A H11D 111.3 . . ? N2 C11A C12A 102.2(17) . . ? H11C C11A H11D 109.2 . . ? C12A C11A H11C 111.3 . . ? C12A C11A H11D 111.3 . . ? C11A C12A H12C 114.4 . . ? C11A C12A H12D 114.4 . . ? H12C C12A H12D 111.5 . . ? C13A C12A C11A 86(2) . . ? C13A C12A H12C 114.4 . . ? C13A C12A H12D 114.4 . . ? C12A C13A H13C 113.0 . . ? C12A C13A H13D 113.0 . . ? H13C C13A H13D 110.4 . . ? C14A C13A C12A 94(2) . . ? C14A C13A H13C 113.0 . . ? C14A C13A H13D 113.0 . . ? C13A C14A H14C 109.3 . . ? C13A C14A H14D 109.3 . . ? C13A C14A C15A 112(2) . . ? H14C C14A H14D 108.0 . . ? C15A C14A H14C 109.3 . . ? C15A C14A H14D 109.3 . . ? N2 C15A C14A 98.8(14) . . ? N2 C15A H15C 112.0 . . ? N2 C15A H15D 112.0 . . ? C14A C15A H15C 112.0 . . ? C14A C15A H15D 112.0 . . ? H15C C15A H15D 109.7 . . ? C57 Si1A C59A 111.8(9) . . ? C58A Si1A C57 113.4(9) . . ? C58A Si1A C59A 105.6(14) . . ? C58A Si1A C60A 107.8(12) . . ? C60A Si1A C57 113.8(9) . . ? C60A Si1A C59A 103.6(12) . . ? Si1A C58A H58D 109.5 . . ? Si1A C58A H58E 109.5 . . ? Si1A C58A H58F 109.5 . . ? H58D C58A H58E 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? Si1A C59A H59D 109.5 . . ? Si1A C59A H59E 109.5 . . ? Si1A C59A H59F 109.5 . . ? H59D C59A H59E 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? Si1A C60A H60D 109.5 . . ? Si1A C60A H60E 109.5 . . ? Si1A C60A H60F 109.5 . . ? H60D C60A H60E 109.5 . . ? H60D C60A H60F 109.5 . . ? H60E C60A H60F 109.5 . . ? N5 C36A C35 113.8(10) . . ? N5 C36A H36C 108.8 . . ? N5 C36A H36D 108.8 . . ? C35 C36A H36C 108.8 . . ? C35 C36A H36D 108.8 . . ? H36C C36A H36D 107.7 . . ? N5 C37A H37C 109.6 . . ? N5 C37A H37D 109.6 . . ? N5 C37A C38A 110.3(11) . . ? H37C C37A H37D 108.1 . . ? C38A C37A H37C 109.6 . . ? C38A C37A H37D 109.6 . . ? C37A C38A H38C 110.3 . . ? C37A C38A H38D 110.3 . . ? C37A C38A C39A 106.9(13) . . ? H38C C38A H38D 108.6 . . ? C39A C38A H38C 110.3 . . ? C39A C38A H38D 110.3 . . ? C38A C39A H39C 109.8 . . ? C38A C39A H39D 109.8 . . ? H39C C39A H39D 108.2 . . ? C40A C39A C38A 109.5(11) . . ? C40A C39A H39C 109.8 . . ? C40A C39A H39D 109.8 . . ? C39A C40A H40C 109.6 . . ? C39A C40A H40D 109.6 . . ? C39A C40A C41A 110.4(12) . . ? H40C C40A H40D 108.1 . . ? C41A C40A H40C 109.6 . . ? C41A C40A H40D 109.6 . . ? N5 C41A C40A 113.8(13) . . ? N5 C41A H41C 108.8 . . ? N5 C41A H41D 108.8 . . ? C40A C41A H41C 108.8 . . ? C40A C41A H41D 108.8 . . ? H41C C41A H41D 107.7 . . ? N6 C43A C44A 107.6(6) . . ? N6 C43A C45A 107.3(7) . . ? N6 C43A C46A 115.6(7) . . ? C44A C43A C45A 109.6(7) . . ? C44A C43A C46A 108.6(6) . . ? C46A C43A C45A 108.0(7) . . ? C43A C44A H44C 109.4 . . ? C43A C44A H44D 109.4 . . ? C43A C44A C47A 111.0(6) . . ? H44C C44A H44D 108.0 . . ? C47A C44A H44C 109.4 . . ? C47A C44A H44D 109.4 . . ? C43A C45A H45C 109.6 . . ? C43A C45A H45D 109.6 . . ? C43A C45A C49A 110.4(6) . . ? H45C C45A H45D 108.1 . . ? C49A C45A H45C 109.6 . . ? C49A C45A H45D 109.6 . . ? C43A C46A H46C 109.6 . . ? C43A C46A H46D 109.6 . . ? C43A C46A C51A 110.2(6) . . ? H46C C46A H46D 108.1 . . ? C51A C46A H46C 109.6 . . ? C51A C46A H46D 109.6 . . ? C44A C47A H47A 110.1 . . ? C48A C47A C44A 108.3(6) . . ? C48A C47A H47A 110.1 . . ? C48A C47A C52A 110.7(6) . . ? C52A C47A C44A 107.6(6) . . ? C52A C47A H47A 110.1 . . ? C47A C48A H48C 109.5 . . ? C47A C48A H48D 109.5 . . ? H48C C48A H48D 108.1 . . ? C49A C48A C47A 110.8(7) . . ? C49A C48A H48C 109.5 . . ? C49A C48A H48D 109.5 . . ? C45A C49A H49A 109.7 . . ? C48A C49A C45A 109.3(7) . . ? C48A C49A H49A 109.7 . . ? C48A C49A C50A 110.4(8) . . ? C50A C49A C45A 107.9(8) . . ? C50A C49A H49A 109.7 . . ? C49A C50A H50C 109.6 . . ? C49A C50A H50D 109.6 . . ? C49A C50A C51A 110.2(7) . . ? H50C C50A H50D 108.1 . . ? C51A C50A H50C 109.6 . . ? C51A C50A H50D 109.6 . . ? C46A C51A C50A 108.8(7) . . ? C46A C51A H51A 109.7 . . ? C50A C51A H51A 109.7 . . ? C52A C51A C46A 108.6(6) . . ? C52A C51A C50A 110.2(8) . . ? C52A C51A H51A 109.7 . . ? C47A C52A H52C 109.7 . . ? C47A C52A H52D 109.7 . . ? C51A C52A C47A 109.7(6) . . ? C51A C52A H52C 109.7 . . ? C51A C52A H52D 109.7 . . ? H52C C52A H52D 108.2 . . ? O1 C53A H53C 110.3 . . ? O1 C53A H53D 110.3 . . ? O1 C53A C54A 107.0(8) . . ? H53C C53A H53D 108.6 . . ? C54A C53A H53C 110.3 . . ? C54A C53A H53D 110.3 . . ? C53A C54A H54C 110.7 . . ? C53A C54A H54D 110.7 . . ? C53A C54A C55A 105.4(9) . . ? H54C C54A H54D 108.8 . . ? C55A C54A H54C 110.7 . . ? C55A C54A H54D 110.7 . . ? C54A C55A H55C 110.5 . . ? C54A C55A H55D 110.5 . . ? H55C C55A H55D 108.7 . . ? C56A C55A C54A 106.1(9) . . ? C56A C55A H55C 110.5 . . ? C56A C55A H55D 110.5 . . ? O1 C56A H56C 109.4 . . ? O1 C56A H56D 109.4 . . ? C55A C56A O1 111.2(9) . . ? C55A C56A H56C 109.4 . . ? C55A C56A H56D 109.4 . . ? H56C C56A H56D 108.0 . . ? H66A C66 H66B 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? C66 C65 H65A 108.5 . . ? C66 C65 H65B 108.5 . . ? H65A C65 H65B 107.5 . . ? C64 C65 C66 115.2(19) . . ? C64 C65 H65A 108.5 . . ? C64 C65 H65B 108.5 . . ? C65 C64 H64A 108.8 . . ? C65 C64 H64B 108.8 . . ? C65 C64 C63 113.9(18) . . ? H64A C64 H64B 107.7 . . ? C63 C64 H64A 108.8 . . ? C63 C64 H64B 108.8 . . ? C64 C63 H63A 109.2 . . ? C64 C63 H63B 109.2 . . ? C64 C63 C62 111.9(19) . . ? H63A C63 H63B 107.9 . . ? C62 C63 H63A 109.2 . . ? C62 C63 H63B 109.2 . . ? C63 C62 H62A 109.6 . . ? C63 C62 H62B 109.6 . . ? C63 C62 C61 110.3(18) . . ? H62A C62 H62B 108.1 . . ? C61 C62 H62A 109.6 . . ? C61 C62 H62B 109.6 . . ? 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 . . ? 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 Y1 O1 C53 C54 163.4(9) . . . . ? Y1 O1 C56 C55 -173.2(9) . . . . ? Y1 O1 C53A C54A -177.9(7) . . . . ? Y1 O1 C56A C55A -175.9(9) . . . . ? Y1 N6 C43 C44 -51.4(18) . . . . ? Y1 N6 C43 C45 66.7(17) . . . . ? Y1 N6 C43 C46 -174.2(11) . . . . ? Y1 N6 C42 C28 -0.5(4) . . . . ? Y1 N6 C43A C44A -65.6(8) . . . . ? Y1 N6 C43A C45A 52.3(9) . . . . ? Y1 N6 C43A C46A 172.9(5) . . . . ? Y1 C1 C2 C3 169.1(2) . . . . ? Y1 C1 C2 C16 -10.6(4) . . . . ? Y1 C27 C28 C29 175.0(2) . . . . ? Y1 C27 C28 C42 -3.2(4) . . . . ? Y1 C57 Si1 C58 45.3(6) . . . . ? Y1 C57 Si1 C59 165.7(5) . . . . ? Y1 C57 Si1 C60 -75.1(5) . . . . ? Y1 C57 Si1A C58A 57.8(15) . . . . ? Y1 C57 Si1A C59A 177.1(12) . . . . ? Y1 C57 Si1A C60A -66.0(12) . . . . ? Y1 N3 C17 C18 -67.8(11) . . . . ? Y1 N3 C17 C19 49.5(11) . . . . ? Y1 N3 C17 C20 170.6(7) . . . . ? Y1 N3A C17A C18A -151(2) . . . . ? Y1 N3A C17A C19A -33(3) . . . . ? Y1 N3A C17A C20A 85(3) . . . . ? O1 C53 C54 C55 10.8(19) . . . . ? O1 C53A C54A C55A -20.8(16) . . . . ? C53 O1 C56 C55 -14.2(16) . . . . ? C53 C54 C55 C56 -19(2) . . . . ? C54 C55 C56 O1 20.1(19) . . . . ? C56 O1 C53 C54 1.4(15) . . . . ? N1 C1 C2 C3 -1.0(4) . . . . ? N1 C1 C2 C16 179.3(3) . . . . ? N1 C9 C10 N2 174.9(4) . . . . ? N2 C11 C12 C13 49.6(13) . . . . ? N2 C11A C12A C13A 95(2) . . . . ? N4 C35 C36 N5 179.5(10) . . . . ? N4 C35 C36A N5 170.1(13) . . . . ? N4 C27 C28 C29 0.2(4) . . . . ? N4 C27 C28 C42 -178.0(3) . . . . ? N5 C37 C38 C39 -54.7(17) . . . . ? N5 C37A C38A C39A -62(2) . . . . ? C35 N4 C27 Y1 8.9(6) . . . . ? C35 N4 C27 C28 -179.2(3) . . . . ? C35 N4 C34 C29 179.3(3) . . . . ? C35 N4 C34 C33 -1.9(6) . . . . ? C36 N5 C37 C38 -175.4(11) . . . . ? C36 N5 C41 C40 172.8(13) . . . . ? C37 N5 C36 C35 64.2(17) . . . . ? C37 N5 C41 C40 -65.3(15) . . . . ? C37 C38 C39 C40 46.4(18) . . . . ? C38 C39 C40 C41 -48.7(17) . . . . ? C39 C40 C41 N5 60.6(17) . . . . ? C41 N5 C36 C35 -177.0(14) . . . . ? C41 N5 C37 C38 61.7(15) . . . . ? N6 C43 C44 C47 170.3(14) . . . . ? N6 C43 C45 C49 -177.5(15) . . . . ? N6 C43 C46 C51 -179.8(14) . . . . ? N6 C43A C44A C47A 174.5(6) . . . . ? N6 C43A C45A C49A -173.9(7) . . . . ? N6 C43A C46A C51A -179.7(6) . . . . ? C43 N6 C42 C28 -178.8(10) . . . . ? C43 C44 C47 C48 -56.8(18) . . . . ? C43 C44 C47 C52 63.8(17) . . . . ? C43 C45 C49 C48 65.1(19) . . . . ? C43 C45 C49 C50 -59(2) . . . . ? C43 C46 C51 C50 63.1(18) . . . . ? C43 C46 C51 C52 -55.1(18) . . . . ? C44 C43 C45 C49 -59.7(18) . . . . ? C44 C43 C46 C51 57.0(17) . . . . ? C44 C47 C48 C49 63.4(17) . . . . ? C44 C47 C52 C51 -61.3(17) . . . . ? C45 C43 C44 C47 54.2(17) . . . . ? C45 C43 C46 C51 -61.1(17) . . . . ? C45 C49 C50 C51 60(2) . . . . ? C46 C43 C44 C47 -62.4(17) . . . . ? C46 C43 C45 C49 57.6(18) . . . . ? C46 C51 C52 C47 58.3(18) . . . . ? C47 C48 C49 C45 -66.6(17) . . . . ? C47 C48 C49 C50 55.2(18) . . . . ? C48 C47 C52 C51 58.0(18) . . . . ? C48 C49 C50 C51 -59(2) . . . . ? C49 C50 C51 C46 -61(2) . . . . ? C49 C50 C51 C52 58(2) . . . . ? C50 C51 C52 C47 -59.2(18) . . . . ? C52 C47 C48 C49 -53.5(18) . . . . ? C1 N1 C8 C3 -0.7(4) . . . . ? C1 N1 C8 C7 178.0(4) . . . . ? C1 N1 C9 C10 -94.5(5) . . . . ? C1 C2 C3 C4 -177.4(5) . . . . ? C1 C2 C3 C8 0.6(4) . . . . ? C1 C2 C16 N3 3.1(10) . . . . ? C1 C2 C16 N3A -3(3) . . . . ? C2 C3 C4 C5 178.4(4) . . . . ? C2 C3 C8 N1 0.0(4) . . . . ? C2 C3 C8 C7 -178.8(4) . . . . ? C2 C16 N3 Y1 6.8(11) . . . . ? C2 C16 N3 C17 -176.1(7) . . . . ? C2 C16 N3A Y1 15(3) . . . . ? C2 C16 N3A C17A 178(2) . . . . ? C3 C2 C16 N3 -176.5(8) . . . . ? C3 C2 C16 N3A 177(3) . . . . ? C3 C4 C5 C6 -0.3(7) . . . . ? C4 C3 C8 N1 178.5(4) . . . . ? C4 C3 C8 C7 -0.3(6) . . . . ? C4 C5 C6 C7 -0.3(8) . . . . ? C5 C6 C7 C8 0.5(7) . . . . ? C6 C7 C8 N1 -178.7(4) . . . . ? C6 C7 C8 C3 -0.2(7) . . . . ? C8 N1 C1 Y1 -161.1(4) . . . . ? C8 N1 C1 C2 1.0(4) . . . . ? C8 N1 C9 C10 81.7(5) . . . . ? C8 C3 C4 C5 0.5(6) . . . . ? C9 N1 C1 Y1 15.5(7) . . . . ? C9 N1 C1 C2 177.6(3) . . . . ? C9 N1 C8 C3 -177.3(3) . . . . ? C9 N1 C8 C7 1.3(7) . . . . ? C10 N2 C11 C12 -171.6(8) . . . . ? C10 N2 C15 C14 -178.4(7) . . . . ? C10 N2 C11A C12A 133.2(16) . . . . ? C10 N2 C15A C14A -171.9(11) . . . . ? C16 C2 C3 C4 2.2(7) . . . . ? C16 C2 C3 C8 -179.7(4) . . . . ? C16 N3 C17 C18 115.7(11) . . . . ? C16 N3 C17 C19 -127.0(11) . . . . ? C16 N3 C17 C20 -5.9(14) . . . . ? C16 N3A C17A C18A 49(4) . . . . ? C16 N3A C17A C19A 167(3) . . . . ? C16 N3A C17A C20A -74(4) . . . . ? C27 N4 C35 C36 103.5(9) . . . . ? C27 N4 C35 C36A 95.0(12) . . . . ? C27 N4 C34 C29 0.5(4) . . . . ? C27 N4 C34 C33 179.3(4) . . . . ? C27 C28 C29 C30 -179.4(4) . . . . ? C27 C28 C29 C34 0.1(4) . . . . ? C27 C28 C42 N6 2.7(5) . . . . ? C28 C29 C30 C31 179.5(4) . . . . ? C28 C29 C34 N4 -0.3(4) . . . . ? C28 C29 C34 C33 -179.2(3) . . . . ? C29 C28 C42 N6 -175.2(3) . . . . ? C29 C30 C31 C32 -0.5(6) . . . . ? C30 C29 C34 N4 179.2(3) . . . . ? C30 C29 C34 C33 0.3(5) . . . . ? C30 C31 C32 C33 0.5(7) . . . . ? C31 C32 C33 C34 0.0(6) . . . . ? C32 C33 C34 N4 -179.0(4) . . . . ? C32 C33 C34 C29 -0.4(6) . . . . ? C34 N4 C35 C36 -75.2(9) . . . . ? C34 N4 C35 C36A -83.7(12) . . . . ? C34 N4 C27 Y1 -172.2(3) . . . . ? C34 N4 C27 C28 -0.4(4) . . . . ? C34 C29 C30 C31 0.1(5) . . . . ? C42 N6 C43 C44 126.7(13) . . . . ? C42 N6 C43 C45 -115.2(14) . . . . ? C42 N6 C43 C46 3.9(19) . . . . ? C42 N6 C43A C44A 114.0(7) . . . . ? C42 N6 C43A C45A -128.0(7) . . . . ? C42 N6 C43A C46A -7.5(9) . . . . ? C42 C28 C29 C30 -1.3(7) . . . . ? C42 C28 C29 C34 178.2(3) . . . . ? N3 C17 C18 C21 174.0(6) . . . . ? N3 C17 C19 C23 -173.7(7) . . . . ? N3 C17 C20 C25 -178.8(8) . . . . ? C17 C18 C21 C22 -58.6(8) . . . . ? C17 C18 C21 C26 59.6(8) . . . . ? C17 C19 C23 C22 57.6(8) . . . . ? C17 C19 C23 C24 -60.9(9) . . . . ? C17 C20 C25 C24 58.1(8) . . . . ? C17 C20 C25 C26 -60.3(7) . . . . ? C18 C17 C19 C23 -57.8(7) . . . . ? C18 C17 C20 C25 60.2(7) . . . . ? C18 C21 C22 C23 64.2(8) . . . . ? C18 C21 C26 C25 -62.7(8) . . . . ? C19 C17 C18 C21 58.7(7) . . . . ? C19 C17 C20 C25 -59.0(7) . . . . ? C19 C23 C24 C25 62.4(8) . . . . ? C20 C17 C18 C21 -59.9(7) . . . . ? C20 C17 C19 C23 60.8(8) . . . . ? C20 C25 C26 C21 63.0(8) . . . . ? C21 C22 C23 C19 -63.4(7) . . . . ? C21 C22 C23 C24 50.8(9) . . . . ? C22 C21 C26 C25 51.4(8) . . . . ? C22 C23 C24 C25 -51.8(9) . . . . ? C23 C24 C25 C20 -62.1(7) . . . . ? C23 C24 C25 C26 53.4(8) . . . . ? C24 C25 C26 C21 -53.2(8) . . . . ? C26 C21 C22 C23 -50.6(9) . . . . ? C11 N2 C10 C9 -153.5(7) . . . . ? C11 N2 C15 C14 59.9(10) . . . . ? C11 C12 C13 C14 -54.1(14) . . . . ? C12 C13 C14 C15 54.9(12) . . . . ? C13 C14 C15 N2 -58.0(11) . . . . ? C15 N2 C10 C9 81.1(7) . . . . ? C15 N2 C11 C12 -52.1(11) . . . . ? N3A C17A C18A C21A -174(2) . . . . ? N3A C17A C19A C23A -164(2) . . . . ? N3A C17A C20A C25A -167.4(16) . . . . ? C17A C18A C21A C22A -75(2) . . . . ? C17A C18A C21A C26A 44(2) . . . . ? C17A C19A C23A C22A 37(2) . . . . ? C17A C19A C23A C24A -76(2) . . . . ? C17A C20A C25A C24A 40(2) . . . . ? C17A C20A C25A C26A -74.6(19) . . . . ? C18A C17A C19A C23A -44(2) . . . . ? C18A C17A C20A C25A 68.4(19) . . . . ? C18A C21A C22A C23A 67(2) . . . . ? C18A C21A C26A C25A -57(2) . . . . ? C19A C17A C18A C21A 67.3(19) . . . . ? C19A C17A C20A C25A -47.7(19) . . . . ? C19A C23A C24A C25A 63.7(19) . . . . ? C20A C17A C18A C21A -48(2) . . . . ? C20A C17A C19A C23A 73.4(19) . . . . ? C20A C25A C26A C21A 68.6(18) . . . . ? C21A C22A C23A C19A -52(3) . . . . ? C21A C22A C23A C24A 49(2) . . . . ? C22A C21A C26A C25A 52(2) . . . . ? C22A C23A C24A C25A -52(2) . . . . ? C23A C24A C25A C20A -55(2) . . . . ? C23A C24A C25A C26A 54(2) . . . . ? C24A C25A C26A C21A -52(2) . . . . ? C26A C21A C22A C23A -52(2) . . . . ? C11A N2 C10 C9 171.9(13) . . . . ? C11A N2 C15A C14A 66.1(19) . . . . ? C11A C12A C13A C14A -76(2) . . . . ? C12A C13A C14A C15A 78(3) . . . . ? C13A C14A C15A N2 -69(2) . . . . ? C15A N2 C10 C9 54.4(17) . . . . ? C15A N2 C11A C12A -92(2) . . . . ? C36A N5 C37A C38A -179.7(14) . . . . ? C36A N5 C41A C40A -177.0(18) . . . . ? C37A N5 C36A C35 74(2) . . . . ? C37A N5 C41A C40A -50(2) . . . . ? C37A C38A C39A C40A 62.4(18) . . . . ? C38A C39A C40A C41A -56(2) . . . . ? C39A C40A C41A N5 49(2) . . . . ? C41A N5 C36A C35 -158.7(19) . . . . ? C41A N5 C37A C38A 56(2) . . . . ? C43A N6 C42 C28 179.8(5) . . . . ? C43A C44A C47A C48A -59.1(8) . . . . ? C43A C44A C47A C52A 60.5(8) . . . . ? C43A C45A C49A C48A 58.3(10) . . . . ? C43A C45A C49A C50A -61.8(9) . . . . ? C43A C46A C51A C50A 59.4(8) . . . . ? C43A C46A C51A C52A -60.6(8) . . . . ? C44A C43A C45A C49A -57.3(9) . . . . ? C44A C43A C46A C51A 59.3(8) . . . . ? C44A C47A C48A C49A 60.2(9) . . . . ? C44A C47A C52A C51A -61.0(8) . . . . ? C45A C43A C44A C47A 58.1(8) . . . . ? C45A C43A C46A C51A -59.5(8) . . . . ? C45A C49A C50A C51A 61.1(10) . . . . ? C46A C43A C44A C47A -59.7(8) . . . . ? C46A C43A C45A C49A 60.9(9) . . . . ? C46A C51A C52A C47A 61.7(8) . . . . ? C47A C48A C49A C45A -60.4(9) . . . . ? C47A C48A C49A C50A 58.1(9) . . . . ? C48A C47A C52A C51A 57.1(8) . . . . ? C48A C49A C50A C51A -58.4(10) . . . . ? C49A C50A C51A C46A -60.5(10) . . . . ? C49A C50A C51A C52A 58.5(10) . . . . ? C50A C51A C52A C47A -57.4(8) . . . . ? C52A C47A C48A C49A -57.5(9) . . . . ? C53A O1 C56A C55A -16.7(14) . . . . ? C53A C54A C55A C56A 10.3(18) . . . . ? C54A C55A C56A O1 3.6(18) . . . . ? C56A O1 C53A C54A 22.6(13) . . . . ? C66 C65 C64 C63 -169(3) . . . . ? C65 C64 C63 C62 89(3) . . . . ? C64 C63 C62 C61 159(3) . . . . ? _shelx_res_file ; TITL mo_20190112a_0m_a.res in P-1 3c.res created by SHELXL-2018/3 at 20:16:44 on 16-Apr-2024 CELL 0.71073 10.5911 12.7677 23.3687 102.763 94.67 94.644 ZERR 2 0.0005 0.0007 0.0013 0.002 0.002 0.002 LATT 1 SFAC C H N O Si Y UNIT 126 188 12 2 2 2 DFIX 1.48 0.01 N2 C10 N2 C15 N2 C11 DFIX 1.54 0.01 C15 C14 C14 C13 C12 C11 C13 C12 SIMU 0.01 0.02 2 N2 SADI C36A C35 C36 C35 SADI N2 C10 N2 C11 N2 C15 SADI C12 C11 C13 C12 C14 C13 C15 C14 SIMU 0.01 0.02 2 N3 > C26 N3A > C26A SIMU 0.01 0.02 2 N2 C9 C10 C11 > C15 SIMU 0.01 0.02 2 N5 > C41 C36A > C41A DFIX 1.48 0.01 N2 C10 N2 C11 N2 C15 SADI C38 C37 C38A C37A C39 C38 C39A C38A C40 C39 C40A C39A C41A C40A C41 C40 SADI Y1 N3A Y1 N3 SADI C10 C11 C10 C15 SADI Si1A C57 Si1 C57 Si1A C59A Si1 C60 Si1 C59 Si1A C60A Si1A C58A Si1 C58 SADI C57 C58A C57 C59A C57 C60A SADI N3A C17A N3 C17 SADI N3A C16 N3 C16 SIMU 0.01 0.02 2 C57 > C60 Si1A C58A > C60A SIMU 0.01 0.02 2 O1 > C56 C53A > C56A SADI O1 C56 O1 C56A O1 C53 O1 C53A SADI C54A C53A C54 C53 C55A C54A C55 C54 C56A C55A C56 C55 SADI N6 C43A N6 C43 SIMU 0.01 0.02 2 N6 > C52 C43A > C52A DFIX 1.54 0.01 C9 C10 SADI N2 C10 N2 C11 N2 C11A N2 C15A N2 C15 SADI C12 C11 C12A C11A C13 C12 C13A C12A C14A C13A C14 C13 C15A C14A C15 C14 SIMU 0.01 0.02 2 N2 C11 C12 C13 C14 C15 C11A C12A C13A C14A C15A DFIX 1.52 C66 C65 C65 C64 C64 C63 C63 C62 C62 C61 DANG 2.53 C66 C64 C63 C61 DANG 2.54 C65 C63 C64 C62 SADI C66 C65 C65 C64 C64 C63 C63 C62 C62 C61 SADI 0.04 C66 C64 C64 C62 C65 C63 C63 C61 SIMU C66 C65 C64 C63 C62 C61 RIGU C66 C65 C64 C63 C62 C61 L.S. 10 PLAN 2 SIZE 0.2 0.21 0.22 TEMP 26.85 CONF FREE C15 C10 MORE -1 BOND $H fmap 2 acta OMIT -3 50 OMIT -1 -2 2 OMIT 0 -2 2 OMIT 1 0 3 OMIT 2 0 3 OMIT 5 12 10 OMIT 12 6 2 REM REM REM WGHT 0.064900 2.470700 FVAR 0.10229 0.46392 0.74278 0.55996 0.75966 0.31798 0.71769 Y1 6 0.769697 0.783615 0.250334 11.00000 0.04364 0.03758 = 0.03708 0.00810 0.00679 0.00787 SAME 0.02 0.04 O1 C53A > C56A O1 4 0.882517 0.626934 0.242961 11.00000 0.08206 0.05832 = 0.08190 0.02581 0.02407 0.03718 PART 1 C53 1 0.997049 0.620886 0.211548 21.00000 0.10627 0.08924 = 0.11570 0.03622 0.03717 0.03827 AFIX 23 H53A 2 0.973763 0.603679 0.169269 21.00000 -1.20000 H53B 2 1.049592 0.689477 0.222390 21.00000 -1.20000 AFIX 0 C54 1 1.064636 0.538176 0.228019 21.00000 0.10806 0.10395 = 0.12491 0.04478 0.02236 0.03702 AFIX 23 H54A 2 1.142124 0.569635 0.253013 21.00000 -1.20000 H54B 2 1.087435 0.489379 0.193200 21.00000 -1.20000 AFIX 0 C55 1 0.978198 0.477699 0.261010 21.00000 0.11562 0.09927 = 0.13037 0.05082 0.02126 0.03296 AFIX 23 H55A 2 0.938509 0.410432 0.235692 21.00000 -1.20000 H55B 2 1.024813 0.462396 0.295207 21.00000 -1.20000 AFIX 0 C56 1 0.885968 0.550732 0.278080 21.00000 0.09966 0.08684 = 0.11789 0.05381 0.04128 0.04045 AFIX 23 H56A 2 0.802673 0.510716 0.274171 21.00000 -1.20000 H56B 2 0.906671 0.587778 0.319140 21.00000 -1.20000 AFIX 0 PART 0 N1 3 0.495175 0.589451 0.172379 11.00000 0.05407 0.03659 = 0.06314 0.00057 0.01254 0.00185 N2 3 0.666426 0.357639 0.101889 11.00000 0.12814 0.06900 = 0.09397 0.01549 0.05361 0.03880 N4 3 1.080669 0.923861 0.321174 11.00000 0.04802 0.05837 = 0.03856 0.01281 0.00857 -0.00451 SAME 0.02 0.04 N5 C35 C36A > C41A N5 3 1.192233 1.110692 0.227583 11.00000 0.05483 0.07138 = 0.06279 0.03219 0.01208 0.00022 C35 1 1.135927 0.954678 0.271470 11.00000 0.04549 0.06448 = 0.04657 0.01726 0.01225 -0.00369 PART 1 AFIX 23 H35A 2 1.087086 0.915785 0.234977 41.00000 -1.20000 H35B 2 1.222443 0.935049 0.270540 41.00000 -1.20000 AFIX 23 PART 2 H35C 2 1.095367 0.907895 0.235021 -41.00000 -1.20000 H35D 2 1.225884 0.944759 0.273959 -41.00000 -1.20000 AFIX 0 PART 1 C36 1 1.136581 1.075971 0.276259 41.00000 0.04462 0.06754 = 0.05813 0.02329 0.01232 -0.00190 AFIX 23 H36A 2 1.049817 1.095012 0.277090 41.00000 -1.20000 H36B 2 1.184393 1.114352 0.313122 41.00000 -1.20000 AFIX 0 C37 1 1.115611 1.062504 0.170845 41.00000 0.08643 0.08533 = 0.06701 0.04384 0.00961 -0.01792 AFIX 23 H37A 2 1.031967 1.088303 0.171673 41.00000 -1.20000 H37B 2 1.104576 0.984658 0.165462 41.00000 -1.20000 AFIX 0 C38 1 1.178708 1.090905 0.118949 41.00000 0.09894 0.09712 = 0.07276 0.04354 0.00129 -0.03777 AFIX 23 H38A 2 1.256860 1.056411 0.115071 41.00000 -1.20000 H38B 2 1.122581 1.061882 0.083030 41.00000 -1.20000 AFIX 0 C39 1 1.209106 1.210256 0.125147 41.00000 0.10073 0.09381 = 0.07228 0.04528 -0.00723 -0.02571 AFIX 23 H39A 2 1.131328 1.242720 0.118093 41.00000 -1.20000 H39B 2 1.265374 1.222543 0.096026 41.00000 -1.20000 AFIX 0 C40 1 1.272599 1.262474 0.186578 41.00000 0.09163 0.08915 = 0.07180 0.04001 -0.00191 -0.03124 AFIX 23 H40A 2 1.277491 1.340371 0.192446 41.00000 -1.20000 H40B 2 1.358739 1.242334 0.190287 41.00000 -1.20000 AFIX 0 C41 1 1.199088 1.227791 0.233717 41.00000 0.08140 0.08027 = 0.07249 0.03400 0.00098 -0.01414 AFIX 23 H41A 2 1.240502 1.263901 0.272407 41.00000 -1.20000 H41B 2 1.113559 1.249429 0.230581 41.00000 -1.20000 AFIX 0 SAME 0.02 0.04 N6 C43A > C52A PART 0 N6 3 0.739683 0.764593 0.356618 11.00000 0.05475 0.03986 = 0.04307 0.01236 0.01863 0.00467 PART 1 C43 1 0.625645 0.713061 0.376788 61.00000 0.06355 0.04005 = 0.05519 0.01437 0.02170 0.00457 C44 1 0.507547 0.760386 0.355981 61.00000 0.06215 0.04427 = 0.06533 0.01270 0.02266 0.00808 AFIX 23 H44A 2 0.506969 0.758669 0.314254 61.00000 -1.20000 H44B 2 0.509380 0.835069 0.377116 61.00000 -1.20000 AFIX 0 C45 1 0.616790 0.591539 0.347199 61.00000 0.07156 0.03901 = 0.06498 0.01180 0.01748 0.00275 AFIX 23 H45A 2 0.612606 0.582006 0.304717 61.00000 -1.20000 H45B 2 0.692218 0.561315 0.360153 61.00000 -1.20000 AFIX 0 C46 1 0.627834 0.722635 0.443423 61.00000 0.07120 0.04756 = 0.05840 0.02075 0.02854 0.00509 AFIX 23 H46A 2 0.636489 0.798294 0.463572 61.00000 -1.20000 H46B 2 0.700970 0.690426 0.457117 61.00000 -1.20000 AFIX 0 C47 1 0.384699 0.694810 0.366858 61.00000 0.06433 0.05711 = 0.07497 0.01483 0.02388 0.00378 AFIX 13 H47 2 0.309181 0.723924 0.351882 61.00000 -1.20000 AFIX 0 C48 1 0.384283 0.576597 0.335963 61.00000 0.06841 0.04933 = 0.08622 0.01305 0.02301 -0.00457 AFIX 23 H48A 2 0.305441 0.536347 0.340447 61.00000 -1.20000 H48B 2 0.390972 0.569986 0.294190 61.00000 -1.20000 AFIX 0 C49 1 0.497059 0.531909 0.363568 61.00000 0.07708 0.04540 = 0.08153 0.01558 0.01564 -0.00081 AFIX 13 H49 2 0.494557 0.454765 0.345385 61.00000 -1.20000 AFIX 0 C50 1 0.500758 0.546347 0.429979 61.00000 0.08521 0.05476 = 0.08101 0.02476 0.02610 -0.00296 AFIX 23 H50A 2 0.575274 0.517141 0.444731 61.00000 -1.20000 H50B 2 0.425662 0.507706 0.439588 61.00000 -1.20000 AFIX 0 C51 1 0.505367 0.666031 0.458792 61.00000 0.07855 0.05482 = 0.07111 0.02432 0.03171 0.00581 AFIX 13 H51 2 0.506317 0.676454 0.501656 61.00000 -1.20000 AFIX 0 C52 1 0.388868 0.710049 0.433891 61.00000 0.06974 0.06374 = 0.07659 0.01982 0.02854 0.00466 AFIX 23 H52A 2 0.390618 0.786272 0.452056 61.00000 -1.20000 H52B 2 0.312458 0.673139 0.443439 61.00000 -1.20000 AFIX 0 PART 0 C1 1 0.561076 0.685337 0.203613 11.00000 0.04898 0.03929 = 0.05364 -0.00127 0.00805 -0.00078 C2 1 0.480422 0.765171 0.196827 11.00000 0.04902 0.03884 = 0.05250 0.00016 0.00791 0.00387 C3 1 0.365923 0.716134 0.160183 11.00000 0.04888 0.05072 = 0.05066 0.00031 0.01083 0.00423 C4 1 0.257428 0.753340 0.137314 11.00000 0.06110 0.07219 = 0.06378 -0.00040 0.00576 0.01108 AFIX 43 H4 2 0.246952 0.826596 0.146043 11.00000 -1.20000 AFIX 0 C5 1 0.165285 0.679540 0.101343 11.00000 0.05385 0.11149 = 0.07388 0.00283 0.00055 0.00777 AFIX 43 H5 2 0.092322 0.703892 0.086031 11.00000 -1.20000 AFIX 0 C6 1 0.179426 0.569702 0.087586 11.00000 0.05848 0.09271 = 0.07298 -0.01245 0.00278 -0.01569 AFIX 43 H6 2 0.115883 0.521769 0.063430 11.00000 -1.20000 AFIX 0 C7 1 0.285751 0.531604 0.109224 11.00000 0.06382 0.05945 = 0.06928 -0.00808 0.01157 -0.00989 AFIX 43 H7 2 0.295787 0.458284 0.099873 11.00000 -1.20000 AFIX 0 C8 1 0.378345 0.604939 0.145471 11.00000 0.04844 0.05062 = 0.05349 -0.00292 0.01473 -0.00593 C9 1 0.544365 0.485134 0.165317 11.00000 0.07448 0.03460 = 0.06826 0.00461 0.01744 0.00276 AFIX 23 H9A 2 0.475437 0.430147 0.165121 11.00000 -1.20000 H9B 2 0.606669 0.486359 0.198329 11.00000 -1.20000 AFIX 0 C10 1 0.605924 0.457421 0.108155 11.00000 0.10550 0.05729 = 0.09208 0.02045 0.04615 0.02359 AFIX 23 H10A 2 0.541589 0.450404 0.075159 11.00000 -1.20000 H10B 2 0.669228 0.516001 0.106950 11.00000 -1.20000 AFIX 0 C16 1 0.511227 0.877701 0.222885 11.00000 0.04893 0.03780 = 0.04959 0.00520 0.00940 0.00905 PART 1 AFIX 43 H16 2 0.450149 0.924012 0.217561 51.00000 -1.20000 AFIX 43 PART 2 H16A 2 0.454031 0.925139 0.214487 -51.00000 -1.20000 AFIX 0 PART 0 C27 1 0.960306 0.873600 0.318977 11.00000 0.04866 0.05041 = 0.03939 0.01305 0.00475 -0.00331 C28 1 0.948546 0.861385 0.376950 11.00000 0.04983 0.04816 = 0.03804 0.01198 0.01086 0.00273 C29 1 1.064425 0.905797 0.413964 11.00000 0.05383 0.04510 = 0.04031 0.00815 0.00591 0.00861 C30 1 1.109832 0.916713 0.472896 11.00000 0.07632 0.06225 = 0.04284 0.01202 0.00512 0.01423 AFIX 43 H30 2 1.058762 0.891614 0.498569 11.00000 -1.20000 AFIX 0 C31 1 1.231163 0.965088 0.492616 11.00000 0.08183 0.07476 = 0.04863 0.00325 -0.01437 0.01914 AFIX 43 H31 2 1.261242 0.972922 0.531999 11.00000 -1.20000 AFIX 0 C32 1 1.309199 1.002225 0.455344 11.00000 0.06034 0.06493 = 0.07343 0.00174 -0.01320 0.00508 AFIX 43 H32 2 1.390938 1.034053 0.469973 11.00000 -1.20000 AFIX 0 C33 1 1.268223 0.992986 0.397030 11.00000 0.04543 0.05979 = 0.06245 0.00736 0.00137 0.00070 AFIX 43 H33 2 1.320644 1.017995 0.371821 11.00000 -1.20000 AFIX 0 C34 1 1.146450 0.945245 0.377236 11.00000 0.04727 0.04542 = 0.04294 0.00624 0.00613 0.00486 C42 1 0.837260 0.808966 0.393239 11.00000 0.06373 0.04479 = 0.03699 0.01300 0.01510 0.00515 AFIX 43 H42 2 0.834909 0.806640 0.432639 11.00000 -1.20000 AFIX 0 SAME 0.02 0.04 C57 Si1A C58A > C60A C57 1 0.851227 0.825451 0.163711 11.00000 0.07880 0.06209 = 0.04264 0.02066 0.01910 0.02086 PART 1 AFIX 23 H57A 2 0.882307 0.901225 0.177319 31.00000 -1.20000 H57B 2 0.927285 0.787858 0.160879 31.00000 -1.20000 AFIX 23 PART 2 H57C 2 0.891306 0.898940 0.176528 -31.00000 -1.20000 H57D 2 0.919994 0.780294 0.155613 -31.00000 -1.20000 AFIX 0 PART 1 SI1 5 0.796852 0.815663 0.087095 31.00000 0.07868 0.05656 = 0.03717 0.01155 0.00538 0.00736 C58 1 0.636732 0.863368 0.079916 31.00000 0.10789 0.11408 = 0.06385 0.02234 -0.00065 0.03166 AFIX 137 H58A 2 0.573900 0.810121 0.086694 31.00000 -1.50000 H58B 2 0.618709 0.874712 0.040937 31.00000 -1.50000 H58C 2 0.634722 0.929958 0.108401 31.00000 -1.50000 AFIX 0 C59 1 0.904957 0.897218 0.049985 31.00000 0.11764 0.08931 = 0.05157 0.02832 -0.00501 -0.02377 AFIX 137 H59A 2 0.906916 0.972388 0.068598 31.00000 -1.50000 H59B 2 0.873995 0.885763 0.009092 31.00000 -1.50000 H59C 2 0.989316 0.875263 0.053264 31.00000 -1.50000 AFIX 0 C60 1 0.786731 0.675520 0.042599 31.00000 0.12311 0.07656 = 0.06947 0.00465 0.01016 -0.00740 AFIX 137 H60A 2 0.857509 0.640773 0.055233 31.00000 -1.50000 H60B 2 0.788815 0.676431 0.001718 31.00000 -1.50000 H60C 2 0.708617 0.636638 0.047759 31.00000 -1.50000 AFIX 0 SAME 0.02 0.04 N3A > C26A N3 3 0.617056 0.919286 0.253064 51.00000 0.04424 0.03057 = 0.04461 0.00461 0.00904 0.00746 C17 1 0.634848 1.036647 0.281206 51.00000 0.04658 0.02593 = 0.05034 0.00486 0.00816 0.00715 C18 1 0.651266 1.047843 0.347387 51.00000 0.09599 0.04363 = 0.06082 0.00436 0.00620 0.01223 AFIX 23 H18A 2 0.718736 1.006004 0.357426 51.00000 -1.20000 H18B 2 0.573147 1.019675 0.360085 51.00000 -1.20000 AFIX 0 C19 1 0.756540 1.081517 0.261376 51.00000 0.06261 0.04527 = 0.09631 -0.00063 0.02231 0.00318 AFIX 23 H19A 2 0.745223 1.075904 0.219159 51.00000 -1.20000 H19B 2 0.825205 1.039380 0.269547 51.00000 -1.20000 AFIX 0 C20 1 0.527546 1.101651 0.266434 51.00000 0.06296 0.03847 = 0.07620 0.00354 -0.00434 0.01539 AFIX 23 H20A 2 0.449101 1.074012 0.279089 51.00000 -1.20000 H20B 2 0.514884 1.094310 0.224099 51.00000 -1.20000 AFIX 0 C21 1 0.685002 1.169405 0.380225 51.00000 0.10473 0.05955 = 0.07727 0.00469 -0.00085 0.02506 AFIX 13 H21 2 0.697085 1.177500 0.423061 51.00000 -1.20000 AFIX 0 C22 1 0.804306 1.204757 0.357307 51.00000 0.09029 0.06115 = 0.10432 0.00390 -0.01510 0.00329 AFIX 23 H22A 2 0.834279 1.277404 0.379341 51.00000 -1.20000 H22B 2 0.868570 1.158132 0.364832 51.00000 -1.20000 AFIX 0 C23 1 0.793007 1.204000 0.294527 51.00000 0.07217 0.06452 = 0.10738 0.00246 0.01435 0.00475 AFIX 13 H23 2 0.872935 1.233050 0.282837 51.00000 -1.20000 AFIX 0 C24 1 0.684541 1.262266 0.277870 51.00000 0.08436 0.05214 = 0.09957 0.01892 0.02281 0.00271 AFIX 23 H24A 2 0.674142 1.252334 0.235324 51.00000 -1.20000 H24B 2 0.704472 1.338861 0.294983 51.00000 -1.20000 AFIX 0 C25 1 0.560640 1.224114 0.298074 51.00000 0.06750 0.04878 = 0.07914 0.01515 0.00472 0.01641 AFIX 13 H25 2 0.492534 1.266842 0.288420 51.00000 -1.20000 AFIX 0 C26 1 0.576150 1.228426 0.362828 51.00000 0.08867 0.05701 = 0.07947 0.00275 0.01410 0.01728 AFIX 23 H26A 2 0.498022 1.196992 0.373963 51.00000 -1.20000 H26B 2 0.590363 1.303275 0.384351 51.00000 -1.20000 AFIX 0 C11 1 0.770420 0.359708 0.064094 71.00000 0.14757 0.11151 = 0.14192 0.00410 0.06658 0.05457 AFIX 23 H11A 2 0.839603 0.413192 0.083847 71.00000 -1.20000 H11B 2 0.740398 0.377485 0.027407 71.00000 -1.20000 AFIX 0 C12 1 0.817260 0.242253 0.051607 71.00000 0.17064 0.11053 = 0.15295 0.00315 0.06044 0.06392 AFIX 23 H12A 2 0.876845 0.237837 0.021966 71.00000 -1.20000 H12B 2 0.863111 0.232812 0.087479 71.00000 -1.20000 AFIX 0 C13 1 0.712463 0.149667 0.030835 71.00000 0.18516 0.09182 = 0.13958 0.00234 0.04456 0.06836 AFIX 23 H13A 2 0.674036 0.151755 -0.007967 71.00000 -1.20000 H13B 2 0.748768 0.081527 0.027753 71.00000 -1.20000 AFIX 0 C14 1 0.612066 0.157075 0.073031 71.00000 0.17723 0.07191 = 0.13975 0.00616 0.03033 0.05153 AFIX 23 H14A 2 0.647531 0.147115 0.110832 71.00000 -1.20000 H14B 2 0.542175 0.101392 0.057681 71.00000 -1.20000 AFIX 0 C15 1 0.563823 0.270332 0.080465 71.00000 0.15242 0.06660 = 0.12070 0.01158 0.02423 0.04588 AFIX 23 H15A 2 0.524119 0.277415 0.042797 71.00000 -1.20000 H15B 2 0.499620 0.276989 0.108026 71.00000 -1.20000 AFIX 0 PART 2 N3A 3 0.613604 0.917579 0.257379 -51.00000 0.04512 0.03229 = 0.04771 0.00054 0.00914 0.00771 C17A 1 0.641902 1.036380 0.281237 -51.00000 0.05952 0.03481 = 0.06289 0.00353 0.00744 0.00867 C18A 1 0.528798 1.083701 0.306932 -51.00000 0.07094 0.04690 = 0.07948 -0.00406 0.00796 0.01041 AFIX 23 H18C 2 0.510885 1.054813 0.340808 -51.00000 -1.20000 H18D 2 0.455027 1.063534 0.277902 -51.00000 -1.20000 AFIX 0 C19A 1 0.749610 1.055981 0.330670 -51.00000 0.08083 0.04657 = 0.07776 0.00531 -0.00265 0.00854 AFIX 23 H19C 2 0.829269 1.043771 0.313746 -51.00000 -1.20000 H19D 2 0.735410 1.004560 0.355033 -51.00000 -1.20000 AFIX 0 C20A 1 0.685024 1.096932 0.235915 -51.00000 0.07235 0.04567 = 0.07959 0.00491 0.01068 0.00434 AFIX 23 H20C 2 0.613499 1.099512 0.207739 -51.00000 -1.20000 H20D 2 0.749616 1.060080 0.214631 -51.00000 -1.20000 AFIX 0 C21A 1 0.553641 1.212054 0.326653 -51.00000 0.07997 0.05331 = 0.08332 0.00436 0.00428 0.01458 AFIX 13 H21A 2 0.474763 1.243906 0.336418 -51.00000 -1.20000 AFIX 0 C22A 1 0.640543 1.218665 0.380911 -51.00000 0.09404 0.06148 = 0.08297 0.00460 0.00418 0.01836 AFIX 23 H22C 2 0.655217 1.293621 0.402231 -51.00000 -1.20000 H22D 2 0.597569 1.178875 0.405834 -51.00000 -1.20000 AFIX 0 C23A 1 0.761273 1.178694 0.372106 -51.00000 0.08592 0.05656 = 0.08256 0.01155 0.00501 0.00861 AFIX 13 H23A 2 0.816998 1.187895 0.408831 -51.00000 -1.20000 AFIX 0 C24A 1 0.822133 1.226311 0.326308 -51.00000 0.07732 0.06160 = 0.09203 0.00352 0.01046 0.00535 AFIX 23 H24C 2 0.847128 1.302416 0.343060 -51.00000 -1.20000 H24D 2 0.899201 1.192152 0.317907 -51.00000 -1.20000 AFIX 0 C25A 1 0.741206 1.215637 0.268955 -51.00000 0.07523 0.05394 = 0.09212 0.00983 0.01599 0.00325 AFIX 13 H25A 2 0.784954 1.252641 0.242498 -51.00000 -1.20000 AFIX 0 C26A 1 0.614522 1.261316 0.282453 -51.00000 0.07654 0.05200 = 0.09209 0.01645 0.00670 0.00984 AFIX 23 H26C 2 0.629575 1.338895 0.297379 -51.00000 -1.20000 H26D 2 0.557465 1.247277 0.246373 -51.00000 -1.20000 AFIX 0 C11A 1 0.707552 0.328301 0.041630 -71.00000 0.15606 0.09976 = 0.13471 0.00577 0.06527 0.05265 AFIX 23 H11C 2 0.705916 0.388324 0.022459 -71.00000 -1.20000 H11D 2 0.654319 0.266512 0.017312 -71.00000 -1.20000 AFIX 0 C12A 1 0.850091 0.299831 0.054492 -71.00000 0.16729 0.09958 = 0.14814 0.00632 0.06152 0.05446 AFIX 23 H12C 2 0.906843 0.313569 0.025835 -71.00000 -1.20000 H12D 2 0.888187 0.329874 0.094547 -71.00000 -1.20000 AFIX 0 C13A 1 0.790324 0.180446 0.043154 -71.00000 0.17056 0.08099 = 0.14223 0.00331 0.05553 0.06138 AFIX 23 H13C 2 0.723989 0.161530 0.010406 -71.00000 -1.20000 H13D 2 0.853318 0.128946 0.038163 -71.00000 -1.20000 AFIX 0 C14A 1 0.737444 0.196406 0.103904 -71.00000 0.17598 0.08457 = 0.14323 0.01220 0.04626 0.06079 AFIX 23 H14C 2 0.801623 0.238272 0.134052 -71.00000 -1.20000 H14D 2 0.718836 0.126577 0.112994 -71.00000 -1.20000 AFIX 0 C15A 1 0.612824 0.256072 0.104914 -71.00000 0.16353 0.07737 = 0.12830 0.01248 0.03875 0.04834 AFIX 23 H15C 2 0.551566 0.223935 0.071198 -71.00000 -1.20000 H15D 2 0.573090 0.258053 0.141048 -71.00000 -1.20000 AFIX 0 SI1A 5 0.763675 0.818622 0.090117 -31.00000 0.10983 0.07069 = 0.04857 0.02483 0.01254 0.00146 C58A 1 0.630074 0.902762 0.093598 -31.00000 0.12370 0.08439 = 0.04742 0.01200 0.00132 0.04041 AFIX 137 H58D 2 0.561227 0.869623 0.109871 -31.00000 -1.50000 H58E 2 0.601832 0.909498 0.054605 -31.00000 -1.50000 H58F 2 0.657495 0.973040 0.118134 -31.00000 -1.50000 AFIX 0 C59A 1 0.869761 0.866597 0.038773 -31.00000 0.11586 0.08531 = 0.06634 0.01247 0.00156 -0.00985 AFIX 137 H59D 2 0.927513 0.926750 0.060408 -31.00000 -1.50000 H59E 2 0.818834 0.888513 0.008437 -31.00000 -1.50000 H59F 2 0.917294 0.809110 0.021165 -31.00000 -1.50000 AFIX 0 C60A 1 0.701680 0.680441 0.049840 -31.00000 0.11691 0.07539 = 0.07003 0.00802 0.00430 0.00179 AFIX 137 H60D 2 0.755012 0.629790 0.061393 -31.00000 -1.50000 H60E 2 0.701309 0.675006 0.008191 -31.00000 -1.50000 H60F 2 0.616478 0.664665 0.058990 -31.00000 -1.50000 AFIX 0 C36A 1 1.119996 1.070689 0.270278 -41.00000 0.04605 0.06819 = 0.05648 0.02146 0.01502 -0.00009 AFIX 23 H36C 2 1.030426 1.077350 0.261135 -41.00000 -1.20000 H36D 2 1.146633 1.115772 0.309259 -41.00000 -1.20000 AFIX 0 C37A 1 1.139380 1.068963 0.167175 -41.00000 0.08629 0.08004 = 0.07028 0.03791 0.00846 -0.01864 AFIX 23 H37C 2 1.053317 1.088679 0.162124 -41.00000 -1.20000 H37D 2 1.135705 0.990810 0.157630 -41.00000 -1.20000 AFIX 0 C38A 1 1.221236 1.114506 0.125489 -41.00000 0.09818 0.09335 = 0.07004 0.03836 0.00350 -0.03436 AFIX 23 H38C 2 1.187317 1.084680 0.084787 -41.00000 -1.20000 H38D 2 1.307999 1.096438 0.130685 -41.00000 -1.20000 AFIX 0 C39A 1 1.218000 1.237609 0.141023 -41.00000 0.09854 0.08984 = 0.07373 0.04429 -0.00810 -0.02739 AFIX 23 H39C 2 1.265199 1.269667 0.114219 -41.00000 -1.20000 H39D 2 1.130685 1.254882 0.136927 -41.00000 -1.20000 AFIX 0 C40A 1 1.276442 1.282996 0.203784 -41.00000 0.08914 0.08682 = 0.07278 0.03580 -0.00046 -0.02049 AFIX 23 H40C 2 1.270273 1.360136 0.214381 -41.00000 -1.20000 H40D 2 1.365886 1.271391 0.206885 -41.00000 -1.20000 AFIX 0 C41A 1 1.208373 1.228823 0.245885 -41.00000 0.07911 0.08010 = 0.07254 0.03861 0.00113 -0.01587 AFIX 23 H41C 2 1.256110 1.249970 0.284558 -41.00000 -1.20000 H41D 2 1.125126 1.254759 0.249420 -41.00000 -1.20000 AFIX 0 C43A 1 0.629519 0.712185 0.378502 -61.00000 0.06033 0.03715 = 0.05218 0.01386 0.02132 0.00420 C44A 1 0.517518 0.776668 0.371477 -61.00000 0.06233 0.04676 = 0.06475 0.01724 0.02190 0.00449 AFIX 23 H44C 2 0.504862 0.783831 0.330993 -61.00000 -1.20000 H44D 2 0.535763 0.848503 0.396760 -61.00000 -1.20000 AFIX 0 C45A 1 0.600034 0.597444 0.339330 -61.00000 0.07235 0.04080 = 0.06499 0.00799 0.01631 0.00064 AFIX 23 H45C 2 0.670570 0.555528 0.344873 -61.00000 -1.20000 H45D 2 0.589873 0.601066 0.298205 -61.00000 -1.20000 AFIX 0 C46A 1 0.648782 0.702893 0.442928 -61.00000 0.07083 0.04646 = 0.05672 0.01897 0.02378 0.00946 AFIX 23 H46C 2 0.667899 0.774331 0.468573 -61.00000 -1.20000 H46D 2 0.720286 0.661835 0.448172 -61.00000 -1.20000 AFIX 0 C47A 1 0.394567 0.720927 0.387698 -61.00000 0.06315 0.05729 = 0.07463 0.01623 0.02265 0.00654 AFIX 13 H47A 2 0.322881 0.763117 0.382628 -61.00000 -1.20000 AFIX 0 C48A 1 0.368249 0.608359 0.347284 -61.00000 0.06719 0.05551 = 0.08644 0.01014 0.01901 -0.00465 AFIX 23 H48C 2 0.290502 0.572591 0.356302 -61.00000 -1.20000 H48D 2 0.356297 0.614324 0.306572 -61.00000 -1.20000 AFIX 0 C49A 1 0.477430 0.541732 0.355020 -61.00000 0.08070 0.04601 = 0.08487 0.01371 0.01662 -0.00651 AFIX 13 H49A 2 0.458508 0.469429 0.329214 -61.00000 -1.20000 AFIX 0 C50A 1 0.499380 0.533091 0.418612 -61.00000 0.09044 0.05368 = 0.08925 0.02768 0.02708 -0.00557 AFIX 23 H50C 2 0.570437 0.491200 0.423149 -61.00000 -1.20000 H50D 2 0.424324 0.496149 0.429324 -61.00000 -1.20000 AFIX 0 C51A 1 0.527947 0.646598 0.459736 -61.00000 0.07827 0.05604 = 0.07265 0.02835 0.03162 0.00584 AFIX 13 H51A 2 0.541230 0.640387 0.500800 -61.00000 -1.20000 AFIX 0 C52A 1 0.417828 0.713953 0.452506 -61.00000 0.06930 0.07095 = 0.07161 0.02037 0.02949 0.00117 AFIX 23 H52C 2 0.437754 0.785913 0.477481 -61.00000 -1.20000 H52D 2 0.341485 0.681160 0.464468 -61.00000 -1.20000 AFIX 0 C53A 1 0.914701 0.563085 0.189981 -21.00000 0.10930 0.08820 = 0.10680 0.01690 0.01906 0.04780 AFIX 23 H53C 2 0.971097 0.605497 0.171095 -21.00000 -1.20000 H53D 2 0.838692 0.535489 0.163092 -21.00000 -1.20000 AFIX 0 C54A 1 0.978225 0.474047 0.205241 -21.00000 0.12639 0.10042 = 0.12315 0.02531 0.02003 0.04386 AFIX 23 H54C 2 1.049115 0.458732 0.181972 -21.00000 -1.20000 H54D 2 0.919211 0.409296 0.198275 -21.00000 -1.20000 AFIX 0 C55A 1 1.024820 0.511866 0.270243 -21.00000 0.11748 0.11697 = 0.13122 0.04216 0.01079 0.03652 AFIX 23 H55C 2 0.999464 0.457539 0.291408 -21.00000 -1.20000 H55D 2 1.116908 0.525874 0.275658 -21.00000 -1.20000 AFIX 0 C56A 1 0.970691 0.603150 0.289922 -21.00000 0.11152 0.08636 = 0.12067 0.04498 0.00269 0.03883 AFIX 23 H56C 2 1.036624 0.662904 0.303464 -21.00000 -1.20000 H56D 2 0.924252 0.595631 0.323134 -21.00000 -1.20000 AFIX 0 PART -1 C66 1 0.867992 0.672059 0.568228 10.50000 0.23699 0.30722 = 0.19582 0.01810 -0.12312 -0.00389 AFIX 137 H66A 2 0.895206 0.729150 0.549909 10.50000 -1.50000 H66B 2 0.920860 0.678242 0.604429 10.50000 -1.50000 H66C 2 0.781041 0.677221 0.576385 10.50000 -1.50000 AFIX 0 C65 1 0.878854 0.563838 0.527053 10.50000 0.25357 0.29779 = 0.20262 0.04547 -0.08937 0.00833 AFIX 23 H65A 2 0.805514 0.514767 0.529292 10.50000 -1.20000 H65B 2 0.875408 0.573583 0.486970 10.50000 -1.20000 AFIX 0 C64 1 0.996722 0.512158 0.539329 10.50000 0.23635 0.33721 = 0.22192 0.01775 -0.05498 0.02132 AFIX 23 H64A 2 0.992606 0.489626 0.576205 10.50000 -1.20000 H64B 2 1.069792 0.565469 0.544285 10.50000 -1.20000 AFIX 0 C63 1 1.016590 0.415793 0.491617 10.50000 0.15084 0.33501 = 0.16937 0.02446 -0.05660 -0.01993 AFIX 23 H63A 2 0.934428 0.379080 0.473634 10.50000 -1.20000 H63B 2 1.062074 0.365709 0.509088 10.50000 -1.20000 AFIX 0 C62 1 1.091098 0.448030 0.444430 10.50000 0.16006 0.26770 = 0.24295 0.04696 -0.02376 -0.02045 AFIX 23 H62A 2 1.157570 0.505266 0.462602 10.50000 -1.20000 H62B 2 1.034811 0.475144 0.417466 10.50000 -1.20000 AFIX 0 C61 1 1.150398 0.351403 0.410454 10.50000 0.18196 0.24531 = 0.18782 0.04667 0.00592 -0.04946 AFIX 137 H61A 2 1.159479 0.359559 0.371085 10.50000 -1.50000 H61B 2 1.096482 0.286468 0.408921 10.50000 -1.50000 H61C 2 1.232601 0.347291 0.429945 10.50000 -1.50000 AFIX 0 HKLF 4 REM mo_20190112a_0m_a.res in P-1 REM wR2 = 0.1410, GooF = S = 1.059, Restrained GooF = 1.086 for all data REM R1 = 0.0559 for 8184 Fo > 4sig(Fo) and 0.0830 for all 10603 data REM 1050 parameters refined using 1613 restraints END WGHT 0.0649 2.4662 REM Highest difference peak 0.587, deepest hole -0.441, 1-sigma level 0.052 Q1 1 0.6980 0.7414 0.2491 11.00000 0.05 0.59 Q2 1 1.0039 0.5780 0.2603 11.00000 0.05 0.44 ; _shelx_res_checksum 82201 _shelx_hkl_file ; -2 0 0 80.00 2.36 -2 0 0 77.95 2.35 -2 0 0 84.00 2.43 -2 0 0 81.27 2.50 -2 0 0 75.99 2.35 2 0 0 75.04 2.35 2 0 0 77.79 2.35 2 0 0 73.05 2.35 2 0 0 72.74 2.49 2 0 0 72.59 2.35 2 0 0 80.31 2.35 2 0 0 77.30 2.40 2 0 0 74.62 2.40 2 0 0 77.22 2.41 2 0 0 80.10 2.38 -3 0 0 79.61 2.45 -3 0 0 79.95 2.73 -3 0 0 79.93 2.47 -3 0 0 79.06 2.46 -3 0 0 83.07 2.61 -3 0 0 78.07 2.45 -3 0 0 84.32 2.59 3 0 0 81.15 2.52 3 0 0 81.89 2.56 3 0 0 79.89 2.46 3 0 0 83.46 2.58 3 0 0 81.00 2.45 3 0 0 78.54 2.45 -4 0 0 6.06 0.75 -4 0 0 6.63 0.73 -4 0 0 5.77 0.71 -4 0 0 5.87 0.70 -4 0 0 6.21 0.27 -4 0 0 6.02 0.25 4 0 0 6.29 0.26 4 0 0 5.58 0.59 4 0 0 6.29 0.51 4 0 0 6.41 0.27 4 0 0 5.93 0.26 4 0 0 6.27 0.25 4 0 0 6.89 0.34 -5 0 0 7.54 1.14 -5 0 0 8.05 0.34 -5 0 0 9.46 1.16 -5 0 0 8.48 0.92 -5 0 0 8.72 0.33 -5 0 0 9.03 0.97 -5 0 0 7.84 0.35 5 0 0 8.68 0.35 5 0 0 9.47 0.44 5 0 0 8.46 0.35 5 0 0 7.53 0.71 5 0 0 8.60 0.34 5 0 0 8.54 0.33 5 0 0 8.99 0.65 -6 0 0 2.85 0.25 -6 0 0 3.02 0.29 -6 0 0 4.60 0.85 -6 0 0 4.15 1.01 -6 0 0 2.79 0.26 -6 0 0 2.63 0.88 -6 0 0 3.35 1.00 6 0 0 3.32 0.46 6 0 0 2.78 0.29 6 0 0 2.47 0.27 6 0 0 2.86 0.25 6 0 0 2.82 0.63 6 0 0 2.49 0.28 -7 0 0 20.93 0.75 -7 0 0 19.55 2.49 -7 0 0 20.61 0.73 -7 0 0 20.03 1.85 -7 0 0 23.68 1.67 -7 0 0 22.24 0.72 7 0 0 21.65 0.74 7 0 0 21.38 0.75 7 0 0 21.31 0.72 7 0 0 20.57 0.73 7 0 0 23.80 1.14 7 0 0 21.61 0.85 -8 0 0 10.68 1.55 -8 0 0 10.66 0.51 -8 0 0 14.33 1.87 -8 0 0 15.52 1.79 8 0 0 13.41 1.11 8 0 0 12.12 0.52 8 0 0 11.45 0.54 8 0 0 10.89 1.05 8 0 0 9.62 1.15 8 0 0 12.07 0.48 -9 0 0 1.62 1.75 -9 0 0 0.89 1.45 -9 0 0 0.28 0.21 -9 0 0 2.09 1.25 -9 0 0 -0.16 0.25 9 0 0 0.08 0.71 9 0 0 -1.39 0.91 9 0 0 0.00 0.72 9 0 0 -0.11 0.25 -10 0 0 3.53 1.24 -10 0 0 3.56 1.80 -10 0 0 -0.96 1.45 10 0 0 -0.38 0.89 10 0 0 0.99 0.80 -11 0 0 2.41 1.32 -11 0 0 1.69 1.23 11 0 0 1.88 0.57 11 0 0 2.48 0.87 11 0 0 1.02 1.02 -12 0 0 5.89 2.17 12 0 0 0.74 0.56 12 0 0 1.93 0.98 -13 0 0 11.91 2.60 13 -1 0 1.00 1.13 12 -1 0 2.52 1.00 -12 1 0 3.50 1.83 11 -1 0 -0.33 0.77 11 -1 0 0.86 0.88 11 -1 0 0.83 0.75 11 -1 0 0.01 0.48 -11 1 0 -0.02 1.63 -11 1 0 -0.09 1.89 -11 1 0 0.56 0.26 -11 1 0 -0.04 0.29 -11 1 0 4.04 2.15 10 -1 0 0.68 0.74 10 -1 0 0.58 0.33 10 -1 0 2.17 0.79 10 -1 0 1.61 0.31 10 -1 0 1.62 0.24 -10 1 0 1.18 0.28 -10 1 0 3.12 1.49 -10 1 0 -0.95 2.61 9 -1 0 2.84 0.91 9 -1 0 2.74 0.72 9 -1 0 3.84 0.74 9 -1 0 2.87 0.28 9 -1 0 3.50 0.39 9 -1 0 3.23 0.32 9 -1 0 3.75 0.47 -9 1 0 5.90 1.62 -9 1 0 1.37 1.44 -9 1 0 5.22 1.78 -9 1 0 2.91 0.30 -9 1 0 3.52 0.28 -9 1 0 2.16 0.47 8 -1 0 4.38 0.44 8 -1 0 4.50 0.39 8 -1 0 4.42 0.67 8 -1 0 5.58 0.44 8 -1 0 4.28 0.39 8 -1 0 3.66 0.84 -8 1 0 4.45 0.41 -8 1 0 4.88 1.37 -8 1 0 4.40 0.43 -8 1 0 6.86 1.49 -8 1 0 3.77 0.39 7 -1 0 7.20 0.44 7 -1 0 7.48 0.43 7 -1 0 7.13 0.39 7 -1 0 7.77 0.41 7 -1 0 6.01 1.25 7 -1 0 9.47 0.92 -7 1 0 7.18 0.43 -7 1 0 10.52 1.35 -7 1 0 7.65 0.38 -7 1 0 8.77 1.31 -7 1 0 6.50 1.41 -7 1 0 7.62 0.41 6 -1 0 1.13 0.61 6 -1 0 1.66 0.19 6 -1 0 2.22 0.45 6 -1 0 1.65 0.20 6 -1 0 1.80 0.20 6 -1 0 1.72 0.18 -6 1 0 1.60 0.17 -6 1 0 1.85 0.18 -6 1 0 3.20 1.00 -6 1 0 2.00 0.19 -6 1 0 1.73 0.20 -6 1 0 2.40 0.76 -6 1 0 2.19 1.00 5 -1 0 13.20 0.47 5 -1 0 12.38 0.81 5 -1 0 13.63 0.48 5 -1 0 13.37 0.73 5 -1 0 13.21 0.46 5 -1 0 12.27 0.50 5 -1 0 13.18 1.40 -5 1 0 13.58 0.96 -5 1 0 12.25 1.01 -5 1 0 13.64 0.47 -5 1 0 13.31 0.46 -5 1 0 12.79 0.48 -5 1 0 12.82 1.38 -5 1 0 13.23 0.47 4 -1 0 13.42 0.46 4 -1 0 13.26 0.47 4 -1 0 12.51 0.73 4 -1 0 13.61 0.47 4 -1 0 14.73 1.28 4 -1 0 13.81 0.46 4 -1 0 13.70 0.65 -4 1 0 13.46 0.65 -4 1 0 13.97 0.46 -4 1 0 13.50 0.80 -4 1 0 13.48 0.46 -4 1 0 13.13 0.47 -4 1 0 13.77 0.86 -4 1 0 13.92 0.46 -4 1 0 11.86 1.22 3 -1 0 101.06 3.12 3 -1 0 95.82 3.02 3 -1 0 96.85 3.02 3 -1 0 100.48 3.02 3 -1 0 100.91 3.43 3 -1 0 100.12 3.08 3 -1 0 102.15 3.02 -3 1 0 98.79 3.08 -3 1 0 101.21 3.43 -3 1 0 94.16 3.02 -3 1 0 99.24 3.02 -3 1 0 101.13 3.16 -3 1 0 100.29 3.12 -3 1 0 98.22 3.02 2 -1 0 0.22 0.18 2 -1 0 -0.19 0.09 2 -1 0 -0.09 0.08 2 -1 0 -0.01 0.27 2 -1 0 0.81 0.51 2 -1 0 -0.15 0.09 -2 1 0 -0.01 0.08 -2 1 0 0.09 0.26 -2 1 0 0.05 0.09 -2 1 0 0.42 0.50 -2 1 0 0.09 0.17 -2 1 0 -0.03 0.09 -2 -1 0 494.28 15.17 2 1 0 499.15 15.19 -3 -1 0 17.88 0.76 -3 -1 0 17.97 0.88 -3 -1 0 17.55 0.56 -3 -1 0 15.60 1.07 -3 -1 0 18.53 0.65 -3 -1 0 17.77 0.87 3 1 0 16.76 0.80 3 1 0 17.89 0.57 3 1 0 16.61 0.77 3 1 0 18.06 0.56 3 1 0 18.37 0.56 3 1 0 16.49 0.98 3 1 0 17.89 0.64 3 1 0 17.69 0.63 -4 -1 0 4.29 0.58 -4 -1 0 5.56 0.77 -4 -1 0 5.33 0.73 -4 -1 0 4.70 0.24 -4 -1 0 5.20 0.60 -4 -1 0 5.48 0.39 -4 -1 0 5.18 0.73 4 1 0 4.69 0.25 4 1 0 4.00 0.58 4 1 0 4.92 0.23 4 1 0 5.28 0.38 -5 -1 0 12.53 1.25 -5 -1 0 14.05 1.07 -5 -1 0 12.91 0.46 -5 -1 0 13.06 1.08 -5 -1 0 12.85 1.05 5 1 0 12.97 0.45 5 1 0 12.90 0.59 5 1 0 11.77 0.80 5 1 0 13.17 0.43 5 1 0 13.49 0.73 5 1 0 12.39 0.47 5 1 0 13.00 0.45 -6 -1 0 22.93 1.40 -6 -1 0 21.78 1.59 -6 -1 0 21.04 0.74 -6 -1 0 20.91 1.40 -6 -1 0 26.07 1.47 6 1 0 22.15 0.87 6 1 0 22.73 0.73 6 1 0 21.85 1.11 6 1 0 22.77 1.01 -7 -1 0 -0.60 1.06 -7 -1 0 0.44 1.25 -7 -1 0 0.53 0.15 -7 -1 0 1.65 1.12 7 1 0 0.54 0.55 7 1 0 -1.43 1.21 7 1 0 0.18 0.40 7 1 0 0.28 0.58 -8 -1 0 3.61 1.04 -8 -1 0 3.85 1.24 -8 -1 0 6.77 1.67 8 1 0 4.17 0.89 8 1 0 5.99 1.07 8 1 0 4.88 0.70 -9 -1 0 -0.21 0.97 -9 -1 0 2.04 1.64 -9 -1 0 2.25 1.76 -9 -1 0 1.64 1.26 9 1 0 -1.36 0.88 9 1 0 0.28 0.46 9 1 0 1.17 0.40 9 1 0 -0.62 0.74 9 1 0 0.35 0.73 10 1 0 6.37 0.80 10 1 0 4.94 0.86 10 1 0 6.04 1.29 10 1 0 7.13 0.80 10 1 0 7.91 1.32 11 1 0 -0.11 0.48 11 1 0 0.66 1.08 11 1 0 -0.37 0.83 11 1 0 0.83 0.89 11 1 0 0.63 0.51 -12 -1 0 5.21 2.21 12 1 0 1.04 0.98 -13 -1 0 5.47 2.34 13 1 0 1.65 1.11 12 -2 0 2.09 0.99 12 -2 0 0.81 0.36 12 -2 0 0.86 0.55 -12 2 0 1.04 0.31 -12 2 0 0.94 0.33 -12 2 0 1.95 2.18 11 -2 0 0.72 0.75 11 -2 0 2.11 0.63 11 -2 0 1.96 0.35 11 -2 0 2.31 0.29 11 -2 0 1.50 0.41 11 -2 0 1.54 0.35 11 -2 0 3.22 0.92 -11 2 0 -4.65 2.01 -11 2 0 2.10 0.34 -11 2 0 1.51 0.32 -11 2 0 3.07 1.90 10 -2 0 -0.77 1.07 10 -2 0 2.03 0.80 10 -2 0 0.55 0.32 10 -2 0 0.49 0.27 10 -2 0 0.64 0.32 10 -2 0 0.32 0.47 10 -2 0 0.66 0.27 -10 2 0 -0.37 1.82 -10 2 0 -0.07 0.29 -10 2 0 0.48 0.27 -10 2 0 1.98 1.64 -10 2 0 0.67 0.30 -10 2 0 4.04 1.90 -10 2 0 1.11 0.30 9 -2 0 2.05 0.28 9 -2 0 1.11 0.27 9 -2 0 0.52 0.65 9 -2 0 1.44 0.47 9 -2 0 0.97 1.33 9 -2 0 1.55 0.32 9 -2 0 1.70 0.33 9 -2 0 2.63 0.75 -9 2 0 1.84 0.30 -9 2 0 2.16 1.70 -9 2 0 1.71 0.27 -9 2 0 3.23 1.71 -9 2 0 1.98 0.30 -9 2 0 1.60 1.60 8 -2 0 0.57 0.28 8 -2 0 0.01 0.24 8 -2 0 -0.12 0.26 8 -2 0 0.85 0.64 8 -2 0 -1.14 0.84 8 -2 0 0.20 0.29 -8 2 0 0.10 0.26 -8 2 0 0.27 0.25 -8 2 0 0.59 0.27 -8 2 0 -1.22 1.48 -8 2 0 -0.10 0.28 -8 2 0 1.88 1.43 7 -2 0 11.09 0.51 7 -2 0 10.65 0.50 7 -2 0 9.41 1.50 7 -2 0 10.63 0.54 7 -2 0 8.57 1.26 7 -2 0 10.28 0.48 7 -2 0 12.94 0.96 -7 2 0 11.21 1.42 -7 2 0 10.71 0.51 -7 2 0 12.72 1.58 -7 2 0 10.99 0.49 6 -2 0 49.79 2.65 6 -2 0 53.44 1.60 6 -2 0 52.70 1.61 6 -2 0 52.17 1.77 6 -2 0 51.85 1.86 6 -2 0 50.51 1.59 -6 2 0 49.52 1.60 -6 2 0 49.24 1.59 -6 2 0 49.75 1.61 -6 2 0 49.06 2.66 -6 2 0 53.55 1.60 -6 2 0 50.92 2.03 -6 2 0 50.68 1.76 5 -2 0 52.18 2.52 5 -2 0 52.79 1.67 5 -2 0 53.27 1.67 5 -2 0 55.23 1.88 5 -2 0 55.04 1.68 5 -2 0 53.10 1.79 5 -2 0 55.94 1.68 -5 2 0 52.08 1.68 -5 2 0 54.62 1.67 -5 2 0 56.54 2.53 -5 2 0 53.68 1.99 -5 2 0 53.29 1.80 -5 2 0 53.81 1.67 4 -2 0 77.16 3.04 4 -2 0 76.86 2.39 4 -2 0 78.03 2.46 4 -2 0 79.74 2.52 4 -2 0 78.59 2.39 4 -2 0 81.04 2.39 4 -2 0 76.08 2.39 -4 2 0 77.53 2.39 -4 2 0 78.12 2.47 -4 2 0 79.67 3.06 -4 2 0 79.47 2.39 -4 2 0 74.80 2.39 3 -2 0 5.70 0.27 3 -2 0 5.31 0.29 3 -2 0 4.47 0.55 3 -2 0 5.49 0.28 3 -2 0 5.03 0.47 3 -2 0 5.08 0.28 3 -2 0 5.19 0.98 -3 2 0 5.28 0.46 -3 2 0 5.99 0.97 -3 2 0 5.44 0.28 -3 2 0 5.17 0.27 -3 2 0 5.50 0.29 2 -2 0 169.31 5.40 2 -2 0 182.76 5.40 2 -2 0 176.37 5.42 2 -2 0 176.27 5.40 2 -2 0 173.45 5.40 2 -2 0 166.68 5.42 2 -2 0 187.54 5.85 2 -2 0 181.51 5.40 -2 2 0 170.85 5.43 -2 2 0 175.47 5.40 -2 2 0 181.70 5.40 -2 2 0 189.97 5.85 -2 2 0 179.69 5.40 -2 2 0 180.35 5.40 1 -2 0 150.76 4.37 1 -2 0 151.35 4.37 1 -2 0 133.86 4.38 1 -2 0 153.14 4.71 1 -2 0 137.44 4.38 1 -2 0 135.90 4.37 -1 2 0 158.10 4.72 -1 2 0 148.92 4.37 -1 2 0 138.18 4.37 -1 2 0 145.35 4.37 -1 2 0 147.44 4.39 -1 2 0 129.89 4.38 0 -2 0 94.40 2.70 0 -2 0 95.10 2.72 0 -2 0 88.37 2.73 0 -2 0 80.05 2.71 0 2 0 92.63 2.73 0 2 0 76.54 2.70 0 2 0 97.51 2.70 0 2 0 71.14 2.71 0 2 0 93.20 2.71 0 2 0 97.17 2.70 0 2 0 91.24 2.71 0 2 0 88.33 2.96 -1 -2 0 3.01 0.20 -1 -2 0 2.55 0.52 -1 -2 0 2.08 0.15 -1 -2 0 2.19 0.16 -1 -2 0 2.81 0.16 -1 -2 0 2.67 0.27 -1 -2 0 2.65 0.30 1 2 0 2.82 0.27 1 2 0 1.97 0.16 1 2 0 2.76 0.21 1 2 0 3.26 0.57 1 2 0 2.30 0.15 1 2 0 2.30 0.15 1 2 0 2.11 0.27 1 2 0 2.36 0.34 -2 -2 0 125.40 4.30 -2 -2 0 153.34 4.38 -2 -2 0 154.67 4.60 -2 -2 0 143.18 4.34 -2 -2 0 141.76 4.30 -2 -2 0 142.14 4.30 -2 -2 0 141.95 4.31 2 2 0 137.66 4.33 2 2 0 136.24 4.30 2 2 0 130.29 4.31 2 2 0 151.65 4.39 2 2 0 140.51 4.30 2 2 0 139.72 4.30 2 2 0 149.06 4.61 2 2 0 136.63 4.36 2 2 0 142.22 4.37 2 2 0 143.42 4.30 -3 -2 0 43.10 1.33 -3 -2 0 43.90 1.38 -3 -2 0 48.56 1.53 -3 -2 0 43.03 1.33 -3 -2 0 44.94 1.41 -3 -2 0 43.30 1.72 -3 -2 0 43.42 1.52 -3 -2 0 44.18 1.46 -3 -2 0 44.11 1.34 3 2 0 43.50 1.47 3 2 0 40.78 1.40 3 2 0 43.70 1.34 3 2 0 43.28 1.33 3 2 0 40.76 1.35 3 2 0 43.28 1.84 3 2 0 43.05 1.49 3 2 0 43.27 1.34 3 2 0 43.50 1.47 3 2 0 42.70 1.34 -4 -2 0 4.38 0.45 -4 -2 0 4.38 0.81 -4 -2 0 5.06 0.66 -4 -2 0 4.93 0.22 -4 -2 0 4.45 0.60 -4 -2 0 4.67 0.73 4 2 0 4.83 0.77 4 2 0 3.64 0.58 4 2 0 3.87 0.25 4 2 0 4.23 0.43 4 2 0 4.40 0.22 4 2 0 3.25 0.58 4 2 0 4.62 0.21 4 2 0 4.65 0.23 4 2 0 5.06 0.33 -5 -2 0 22.08 1.07 -5 -2 0 24.13 0.92 -5 -2 0 21.70 1.36 -5 -2 0 26.80 1.32 -5 -2 0 23.94 1.23 5 2 0 23.61 0.82 5 2 0 23.03 0.75 5 2 0 23.18 0.90 5 2 0 22.75 1.05 5 2 0 22.49 1.06 -6 -2 0 1.86 0.78 -6 -2 0 3.56 1.00 -6 -2 0 1.70 0.72 6 2 0 3.49 0.47 6 2 0 2.37 0.58 6 2 0 2.06 0.63 -7 -2 0 5.51 1.37 -7 -2 0 6.43 1.45 -7 -2 0 7.34 1.60 -7 -2 0 6.22 0.92 7 2 0 4.91 0.72 7 2 0 4.36 1.01 7 2 0 5.00 0.62 7 2 0 6.68 0.59 -8 -2 0 3.37 1.63 -8 -2 0 1.59 1.55 -8 -2 0 1.42 1.01 -8 -2 0 0.62 0.79 8 2 0 1.63 0.45 8 2 0 0.41 0.66 8 2 0 1.44 0.41 -9 -2 0 7.03 1.73 -9 -2 0 10.39 2.16 9 2 0 6.99 0.84 9 2 0 6.81 0.70 9 2 0 5.28 0.78 -10 -2 0 2.55 1.73 10 2 0 -0.01 0.93 10 2 0 0.86 0.48 10 2 0 1.07 0.82 -11 -2 0 2.51 1.91 11 2 0 -0.13 0.55 11 2 0 0.87 0.90 11 2 0 0.22 1.07 11 2 0 -1.11 0.85 12 2 0 0.45 0.98 12 2 0 -1.02 0.92 -13 -2 0 5.32 2.34 13 -3 0 0.92 1.16 12 -3 0 1.13 0.40 12 -3 0 1.58 0.32 12 -3 0 1.22 0.34 12 -3 0 1.28 0.39 12 -3 0 1.75 1.02 12 -3 0 1.46 0.57 12 -3 0 0.07 0.77 -12 3 0 1.01 0.51 -12 3 0 1.37 0.46 -12 3 0 -2.51 3.12 -12 3 0 1.43 0.39 11 -3 0 4.09 0.90 11 -3 0 1.36 0.95 11 -3 0 3.64 0.39 11 -3 0 3.79 0.41 11 -3 0 2.91 0.33 11 -3 0 3.28 0.35 11 -3 0 3.03 0.56 -11 3 0 2.95 0.36 -11 3 0 3.22 0.35 -11 3 0 2.94 0.39 -11 3 0 4.37 3.02 -11 3 0 3.49 0.38 -11 3 0 5.13 2.43 10 -3 0 0.88 0.29 10 -3 0 0.95 0.34 10 -3 0 0.05 0.31 10 -3 0 1.67 0.78 10 -3 0 0.32 0.67 10 -3 0 1.12 0.36 10 -3 0 0.92 0.52 -10 3 0 0.98 0.32 -10 3 0 0.66 0.29 -10 3 0 0.75 0.39 -10 3 0 4.37 1.78 -10 3 0 3.32 1.83 -10 3 0 0.98 1.97 9 -3 0 3.00 0.65 9 -3 0 5.00 0.54 9 -3 0 3.89 0.52 9 -3 0 3.86 0.38 9 -3 0 4.55 0.46 9 -3 0 2.56 0.92 9 -3 0 3.79 0.34 9 -3 0 6.72 1.16 9 -3 0 3.49 1.72 -9 3 0 4.02 0.48 -9 3 0 3.91 0.35 -9 3 0 3.88 0.46 -9 3 0 4.55 1.79 8 -3 0 11.32 0.63 8 -3 0 11.86 0.59 8 -3 0 13.70 1.13 8 -3 0 9.14 1.22 8 -3 0 10.98 0.84 8 -3 0 10.89 0.55 8 -3 0 8.28 1.84 8 -3 0 11.20 0.58 -8 3 0 10.82 0.58 -8 3 0 11.15 1.74 -8 3 0 10.42 0.54 -8 3 0 11.24 0.60 -8 3 0 11.13 1.88 -8 3 0 10.65 0.56 7 -3 0 17.96 0.68 7 -3 0 16.44 0.87 7 -3 0 17.23 0.72 7 -3 0 18.26 1.08 7 -3 0 17.21 0.65 7 -3 0 17.32 0.69 7 -3 0 19.31 2.48 7 -3 0 15.91 1.20 -7 3 0 18.59 2.50 -7 3 0 16.53 0.66 -7 3 0 17.17 0.70 -7 3 0 15.71 1.52 -7 3 0 16.96 0.68 -7 3 0 17.45 0.65 -7 3 0 16.47 1.09 6 -3 0 1.26 0.23 6 -3 0 1.34 1.38 6 -3 0 1.70 0.23 6 -3 0 1.62 0.46 6 -3 0 1.32 0.21 6 -3 0 1.35 0.38 6 -3 0 1.31 0.25 6 -3 0 0.63 0.64 -6 3 0 1.24 0.21 -6 3 0 0.94 1.07 -6 3 0 1.10 0.47 -6 3 0 0.69 1.23 -6 3 0 1.66 0.21 -6 3 0 2.16 0.24 5 -3 0 37.63 1.45 5 -3 0 38.64 1.38 5 -3 0 38.47 1.23 5 -3 0 39.88 1.23 5 -3 0 38.40 1.22 5 -3 0 39.35 1.24 5 -3 0 37.35 1.32 5 -3 0 40.96 2.45 -5 3 0 34.59 2.39 -5 3 0 38.03 1.24 -5 3 0 38.15 1.38 -5 3 0 39.12 1.23 -5 3 0 40.18 1.22 4 -3 0 62.76 2.10 4 -3 0 64.70 1.97 4 -3 0 63.38 2.05 4 -3 0 62.16 2.02 4 -3 0 63.95 2.86 4 -3 0 67.51 1.97 4 -3 0 62.62 1.97 4 -3 0 63.32 1.96 -4 3 0 64.58 1.96 -4 3 0 64.32 1.97 -4 3 0 65.52 1.97 -4 3 0 62.43 2.05 -4 3 0 62.77 2.86 -4 3 0 61.96 1.97 3 -3 0 210.94 6.33 3 -3 0 208.18 6.36 3 -3 0 202.24 6.33 3 -3 0 201.07 6.40 3 -3 0 207.15 6.33 3 -3 0 208.57 6.33 3 -3 0 196.85 6.37 3 -3 0 217.12 6.33 3 -3 0 216.09 6.94 -3 3 0 221.10 6.97 -3 3 0 205.08 6.33 -3 3 0 207.32 6.33 -3 3 0 209.65 6.33 -3 3 0 211.81 6.33 -3 3 0 205.75 6.37 2 -3 0 1.45 0.17 2 -3 0 1.33 1.04 2 -3 0 1.29 0.17 2 -3 0 1.28 0.16 2 -3 0 1.37 0.22 2 -3 0 1.23 0.18 -2 3 0 1.12 0.18 -2 3 0 1.01 0.17 -2 3 0 1.36 0.17 -2 3 0 3.87 1.07 -2 3 0 1.23 0.16 1 -3 0 104.27 3.21 1 -3 0 104.09 3.19 1 -3 0 102.29 3.21 1 -3 0 107.20 3.19 1 -3 0 109.57 3.90 1 -3 0 100.73 3.20 1 -3 0 99.80 3.21 1 -3 0 105.53 3.18 1 -3 0 106.58 3.18 -1 3 0 103.54 3.18 -1 3 0 97.68 3.20 -1 3 0 103.66 3.21 -1 3 0 98.06 3.21 -1 3 0 108.75 3.22 -1 3 0 106.44 3.18 -1 3 0 105.43 3.19 -1 3 0 110.42 3.86 -1 3 0 106.74 3.18 0 -3 0 58.08 1.72 0 -3 0 57.42 1.79 0 -3 0 57.64 1.73 0 -3 0 57.66 1.73 0 -3 0 55.14 1.76 0 -3 0 56.44 1.77 0 -3 0 56.55 1.79 0 -3 0 54.38 1.75 0 3 0 53.24 1.76 0 3 0 54.26 1.75 0 3 0 55.96 1.80 0 3 0 57.40 1.73 0 3 0 53.10 1.77 0 3 0 56.52 1.73 0 3 0 57.53 1.72 0 3 0 56.57 2.45 -1 -3 0 9.62 0.44 -1 -3 0 8.95 0.40 -1 -3 0 8.77 0.37 -1 -3 0 9.54 0.52 -1 -3 0 7.49 0.40 -1 -3 0 8.59 0.35 -1 -3 0 8.44 0.51 1 3 0 9.03 0.61 1 3 0 8.25 1.02 1 3 0 8.91 0.36 1 3 0 9.66 0.51 1 3 0 8.74 0.37 1 3 0 8.85 0.36 1 3 0 8.79 0.37 1 3 0 9.00 0.43 1 3 0 8.97 0.58 -2 -3 0 1.02 0.14 -2 -3 0 0.95 0.24 -2 -3 0 0.95 0.13 -2 -3 0 0.68 0.13 -2 -3 0 0.83 0.40 -2 -3 0 0.58 0.42 -2 -3 0 1.10 0.19 -2 -3 0 0.68 0.73 2 3 0 1.78 0.29 2 3 0 0.87 0.13 2 3 0 1.05 0.22 2 3 0 0.98 0.36 2 3 0 1.19 0.75 2 3 0 0.99 0.14 2 3 0 1.04 0.12 2 3 0 0.88 0.13 -3 -3 0 6.67 0.29 -3 -3 0 6.20 0.56 -3 -3 0 5.90 0.72 -3 -3 0 6.23 0.50 -3 -3 0 6.63 0.82 -3 -3 0 6.46 0.28 -3 -3 0 6.58 0.38 -3 -3 0 6.70 0.31 -3 -3 0 5.97 0.29 3 3 0 6.61 0.27 3 3 0 5.82 0.62 3 3 0 6.17 0.43 3 3 0 6.88 0.89 3 3 0 5.44 0.56 3 3 0 6.28 0.49 3 3 0 6.79 0.30 3 3 0 6.71 0.35 3 3 0 5.89 0.61 3 3 0 6.81 0.28 -4 -3 0 56.87 1.75 -4 -3 0 55.62 1.95 -4 -3 0 56.71 1.70 -4 -3 0 58.26 1.80 -4 -3 0 57.11 1.69 -4 -3 0 56.21 1.69 -4 -3 0 55.16 1.86 -4 -3 0 52.84 2.20 4 3 0 50.48 1.72 4 3 0 55.09 1.70 4 3 0 54.07 1.70 4 3 0 53.61 1.85 4 3 0 56.34 1.69 4 3 0 56.56 1.89 4 3 0 52.70 2.39 4 3 0 55.93 1.69 4 3 0 52.62 1.79 -5 -3 0 1.19 0.14 -5 -3 0 1.68 0.68 -5 -3 0 1.60 0.83 -5 -3 0 0.93 0.77 -5 -3 0 0.83 0.34 -5 -3 0 2.14 0.88 -5 -3 0 0.87 0.17 5 3 0 1.11 0.16 5 3 0 0.73 0.53 5 3 0 0.32 0.51 5 3 0 0.72 0.20 5 3 0 1.56 0.16 5 3 0 1.37 0.32 5 3 0 1.83 0.95 5 3 0 1.36 0.13 -6 -3 0 7.03 0.33 -6 -3 0 7.35 0.98 -6 -3 0 7.45 0.75 -6 -3 0 6.86 0.94 -6 -3 0 7.67 1.16 -6 -3 0 9.10 1.47 6 3 0 8.43 0.51 6 3 0 5.68 0.88 6 3 0 5.77 0.92 6 3 0 8.62 0.75 -7 -3 0 1.93 1.28 -7 -3 0 0.61 0.83 -7 -3 0 1.76 0.84 -7 -3 0 2.22 1.42 7 3 0 1.43 0.33 7 3 0 1.35 0.44 -8 -3 0 7.79 1.72 -8 -3 0 5.18 1.52 8 3 0 6.14 0.62 8 3 0 7.51 0.94 -9 -3 0 0.95 1.62 -9 -3 0 5.14 2.51 9 3 0 -0.60 0.85 9 3 0 0.58 0.71 -10 -3 0 2.16 1.74 10 3 0 1.10 0.80 10 3 0 0.24 0.55 10 3 0 -0.69 0.86 10 3 0 0.30 0.97 -11 -3 0 0.68 1.86 11 3 0 0.94 1.05 11 3 0 1.03 0.90 11 3 0 -0.17 0.59 11 3 0 -0.94 0.92 -12 -3 0 2.40 2.09 12 3 0 0.81 1.02 -13 -3 0 2.09 2.26 13 3 0 2.03 1.15 13 -4 0 1.53 1.14 12 -4 0 2.24 0.38 12 -4 0 2.02 0.44 12 -4 0 1.86 0.35 12 -4 0 3.31 1.04 12 -4 0 1.72 0.43 12 -4 0 3.03 0.67 12 -4 0 0.72 0.76 -12 4 0 1.33 0.38 -12 4 0 2.89 0.44 -12 4 0 2.43 0.38 11 -4 0 -0.34 0.35 11 -4 0 1.23 0.95 11 -4 0 -0.21 0.33 11 -4 0 0.48 0.42 11 -4 0 0.14 0.56 11 -4 0 -0.28 0.98 11 -4 0 0.21 0.39 -11 4 0 0.50 0.39 -11 4 0 -1.08 0.42 -11 4 0 4.32 1.95 -11 4 0 -0.05 0.36 -11 4 0 0.50 0.35 10 -4 0 4.17 0.38 10 -4 0 4.26 0.40 10 -4 0 2.66 0.68 10 -4 0 3.59 0.56 10 -4 0 4.44 0.52 10 -4 0 4.05 0.42 10 -4 0 4.81 0.82 -10 4 0 5.07 0.59 -10 4 0 3.48 0.36 -10 4 0 7.59 2.12 -10 4 0 3.49 0.34 9 -4 0 0.45 0.42 9 -4 0 -1.06 0.83 9 -4 0 -0.17 0.33 9 -4 0 -0.25 0.68 9 -4 0 0.08 0.50 9 -4 0 -0.02 0.31 -9 4 0 -2.49 1.80 -9 4 0 -0.25 1.70 -9 4 0 -0.25 0.29 -9 4 0 0.24 0.32 -9 4 0 -0.19 0.30 -9 4 0 -0.18 0.32 8 -4 0 7.34 1.99 8 -4 0 7.19 0.50 8 -4 0 6.53 0.62 8 -4 0 9.61 1.14 8 -4 0 8.34 0.58 8 -4 0 5.20 1.16 8 -4 0 7.56 0.58 8 -4 0 7.29 0.85 -8 4 0 7.75 0.53 -8 4 0 5.54 2.01 -8 4 0 7.90 0.59 -8 4 0 9.84 1.73 -8 4 0 6.69 0.52 -8 4 0 5.80 0.53 -8 4 0 8.19 1.05 7 -4 0 2.99 0.32 7 -4 0 4.28 0.50 7 -4 0 3.75 0.43 7 -4 0 2.64 0.34 7 -4 0 4.38 1.74 7 -4 0 3.17 0.47 7 -4 0 3.95 0.63 7 -4 0 1.74 0.79 -7 4 0 4.25 0.49 -7 4 0 1.52 1.69 -7 4 0 2.77 0.29 -7 4 0 3.01 0.46 -7 4 0 3.19 0.60 6 -4 0 24.20 0.84 6 -4 0 26.08 0.89 6 -4 0 23.38 0.87 6 -4 0 25.86 0.88 6 -4 0 23.25 2.62 6 -4 0 23.83 1.04 6 -4 0 23.67 1.23 6 -4 0 25.60 1.14 -6 4 0 23.83 0.86 -6 4 0 24.63 0.88 -6 4 0 25.55 0.87 -6 4 0 23.94 2.59 -6 4 0 24.20 1.12 -6 4 0 24.93 0.84 5 -4 0 0.40 0.22 5 -4 0 0.47 0.20 5 -4 0 0.46 0.23 5 -4 0 -0.10 0.36 5 -4 0 -0.59 0.57 5 -4 0 0.08 1.42 5 -4 0 -0.03 0.24 5 -4 0 0.33 0.39 -5 4 0 1.13 1.39 -5 4 0 0.07 0.22 -5 4 0 -0.15 0.20 -5 4 0 0.40 0.21 -5 4 0 0.02 0.21 -5 4 0 -0.05 0.38 4 -4 0 36.86 2.44 4 -4 0 35.64 1.34 4 -4 0 36.00 1.26 4 -4 0 34.96 1.14 4 -4 0 34.21 1.27 4 -4 0 37.01 1.16 4 -4 0 36.03 1.16 4 -4 0 37.86 1.18 4 -4 0 37.17 1.17 -4 4 0 35.40 1.17 -4 4 0 36.70 1.16 -4 4 0 37.13 1.16 -4 4 0 35.34 1.20 -4 4 0 40.04 2.49 -4 4 0 35.86 1.27 3 -4 0 4.61 0.37 3 -4 0 5.06 0.32 3 -4 0 5.95 0.51 3 -4 0 4.32 1.26 3 -4 0 5.53 0.35 3 -4 0 5.75 0.49 3 -4 0 5.30 0.34 3 -4 0 4.37 0.35 -3 4 0 6.04 1.29 -3 4 0 5.00 0.35 -3 4 0 5.27 0.49 -3 4 0 6.08 0.37 -3 4 0 4.79 0.32 -3 4 0 5.14 0.33 -3 4 0 5.32 0.35 2 -4 0 182.10 5.34 2 -4 0 167.15 5.35 2 -4 0 174.28 5.34 2 -4 0 180.88 5.34 2 -4 0 179.59 5.35 2 -4 0 183.68 6.09 2 -4 0 176.33 5.33 2 -4 0 175.09 5.37 2 -4 0 165.31 5.37 -2 4 0 177.86 5.34 -2 4 0 165.08 5.36 -2 4 0 181.90 6.04 -2 4 0 179.09 5.33 -2 4 0 164.91 5.35 -2 4 0 174.79 5.37 -2 4 0 176.88 5.34 -2 4 0 178.40 5.34 1 -4 0 144.68 4.45 1 -4 0 140.54 4.45 1 -4 0 140.40 4.44 1 -4 0 145.97 4.45 1 -4 0 150.83 4.42 1 -4 0 147.72 4.42 1 -4 0 150.61 5.19 1 -4 0 147.52 4.42 1 -4 0 145.44 4.42 -1 4 0 133.96 4.44 -1 4 0 150.78 4.46 -1 4 0 144.87 4.42 -1 4 0 143.36 4.45 -1 4 0 148.48 4.42 -1 4 0 146.82 4.42 -1 4 0 149.60 5.12 -1 4 0 146.76 4.42 -1 4 0 135.43 4.44 0 -4 0 39.94 1.28 0 -4 0 37.28 1.19 0 -4 0 37.22 1.25 0 -4 0 38.70 1.19 0 -4 0 37.96 1.24 0 -4 0 38.37 1.18 0 -4 0 37.68 1.28 0 -4 0 35.62 2.19 0 -4 0 37.70 1.20 0 4 0 35.76 1.24 0 4 0 37.08 1.22 0 4 0 39.14 2.18 0 4 0 39.06 1.19 0 4 0 38.17 1.19 0 4 0 38.19 1.18 0 4 0 35.10 1.24 0 4 0 38.30 1.19 0 4 0 36.78 1.28 -1 -4 0 0.31 0.16 -1 -4 0 0.62 0.20 -1 -4 0 0.70 0.17 -1 -4 0 0.41 0.37 -1 -4 0 0.48 0.24 -1 -4 0 0.25 0.15 -1 -4 0 0.50 0.15 1 4 0 0.22 0.15 1 4 0 0.33 0.35 1 4 0 0.52 0.30 1 4 0 1.27 1.72 1 4 0 0.37 0.15 1 4 0 0.06 0.14 1 4 0 0.66 0.22 1 4 0 0.29 0.16 1 4 0 0.46 0.20 -2 -4 0 2.05 0.25 -2 -4 0 1.82 0.16 -2 -4 0 2.09 0.17 -2 -4 0 2.70 0.46 -2 -4 0 1.58 0.27 -2 -4 0 2.36 0.34 -2 -4 0 1.92 0.90 -2 -4 0 2.17 0.45 2 4 0 2.29 0.33 2 4 0 2.04 0.15 2 4 0 2.81 0.97 2 4 0 2.52 0.46 2 4 0 2.06 0.18 2 4 0 2.17 0.17 2 4 0 1.99 0.24 2 4 0 2.03 0.43 -3 -4 0 17.17 0.75 -3 -4 0 16.06 0.58 -3 -4 0 16.47 0.57 -3 -4 0 16.01 0.80 -3 -4 0 15.76 1.50 -3 -4 0 16.85 0.57 -3 -4 0 16.91 0.64 -3 -4 0 17.06 0.56 -3 -4 0 18.00 0.96 3 4 0 16.74 0.57 3 4 0 15.22 0.74 3 4 0 16.01 0.86 3 4 0 17.14 0.56 3 4 0 15.75 1.55 3 4 0 15.98 0.56 3 4 0 16.11 0.58 3 4 0 15.73 0.63 -4 -4 0 18.65 0.63 -4 -4 0 18.24 0.64 -4 -4 0 18.22 0.93 -4 -4 0 17.62 1.61 -4 -4 0 20.46 1.22 -4 -4 0 18.31 0.87 -4 -4 0 19.00 0.74 -4 -4 0 19.08 0.63 -4 -4 0 18.86 0.65 4 4 0 19.06 1.01 4 4 0 19.21 0.63 4 4 0 17.18 0.94 4 4 0 18.59 0.65 4 4 0 18.70 0.64 4 4 0 18.72 0.87 4 4 0 18.94 0.64 4 4 0 17.78 0.70 4 4 0 17.90 1.76 -5 -4 0 10.00 0.90 -5 -4 0 11.09 0.77 -5 -4 0 10.45 0.42 -5 -4 0 12.82 1.34 -5 -4 0 12.23 1.48 -5 -4 0 11.14 0.42 -5 -4 0 9.95 0.47 5 4 0 9.49 0.91 5 4 0 11.38 0.53 5 4 0 9.55 0.45 5 4 0 9.12 0.92 5 4 0 10.26 0.48 5 4 0 9.77 1.38 5 4 0 10.70 0.44 5 4 0 10.59 0.41 5 4 0 10.74 0.74 -6 -4 0 0.06 0.17 -6 -4 0 0.52 0.98 -6 -4 0 0.00 0.16 -6 -4 0 0.60 0.45 -6 -4 0 0.65 1.21 -6 -4 0 -0.02 0.89 6 4 0 0.21 1.22 6 4 0 -0.35 0.25 6 4 0 -0.27 0.19 6 4 0 -0.79 0.80 -7 -4 0 3.63 1.08 -7 -4 0 1.86 1.00 -7 -4 0 3.89 1.37 -7 -4 0 5.21 1.61 7 4 0 4.52 0.58 7 4 0 6.10 0.92 -8 -4 0 5.15 1.85 -8 -4 0 1.55 1.49 -8 -4 0 0.47 0.73 9 4 0 3.57 0.75 9 4 0 1.94 0.85 9 4 0 3.48 0.95 9 4 0 5.70 1.01 -10 -4 0 2.53 1.75 10 4 0 1.04 0.80 -11 -4 0 2.70 1.90 11 4 0 1.91 0.93 11 4 0 1.62 1.16 11 4 0 0.32 0.65 -12 -4 0 3.26 2.14 12 4 0 1.72 1.05 12 -5 0 0.30 0.64 12 -5 0 -0.75 0.67 12 -5 0 0.30 0.37 12 -5 0 0.57 0.44 12 -5 0 0.48 0.41 12 -5 0 0.59 0.47 12 -5 0 -0.16 1.00 -12 5 0 1.13 0.46 -12 5 0 0.23 0.39 11 -5 0 2.10 0.47 11 -5 0 1.07 0.63 11 -5 0 1.98 0.44 11 -5 0 2.76 0.63 11 -5 0 1.81 0.40 11 -5 0 2.57 0.93 11 -5 0 1.94 0.38 11 -5 0 2.38 1.14 -11 5 0 2.38 0.43 -11 5 0 1.71 0.38 10 -5 0 0.72 0.55 10 -5 0 1.00 0.79 10 -5 0 0.70 0.43 10 -5 0 0.75 0.37 10 -5 0 1.04 0.35 -10 5 0 0.43 0.35 -10 5 0 0.40 0.34 -10 5 0 2.35 1.97 -10 5 0 0.85 0.39 -10 5 0 -0.33 0.41 -10 5 0 2.93 2.28 9 -5 0 3.00 0.42 9 -5 0 3.50 0.38 9 -5 0 3.29 0.39 9 -5 0 3.12 0.56 9 -5 0 2.47 0.95 9 -5 0 3.97 0.74 9 -5 0 3.95 0.34 -9 5 0 3.07 0.34 -9 5 0 2.14 0.31 -9 5 0 2.74 1.78 -9 5 0 2.22 2.17 -9 5 0 2.63 0.95 -9 5 0 2.73 0.34 8 -5 0 1.73 2.10 8 -5 0 -1.00 0.89 8 -5 0 -0.44 0.38 8 -5 0 -0.42 0.36 8 -5 0 0.81 0.67 8 -5 0 0.59 0.31 8 -5 0 0.59 0.36 8 -5 0 0.38 0.52 -8 5 0 0.49 0.67 -8 5 0 -1.92 2.01 -8 5 0 -0.12 0.31 -8 5 0 0.18 0.33 -8 5 0 0.46 0.32 7 -5 0 13.41 0.61 7 -5 0 15.02 1.14 7 -5 0 10.46 1.15 7 -5 0 12.45 0.72 7 -5 0 10.63 2.11 7 -5 0 12.62 0.91 7 -5 0 12.33 0.66 7 -5 0 12.73 0.66 -7 5 0 12.42 0.66 -7 5 0 12.78 1.02 -7 5 0 11.98 0.60 -7 5 0 13.45 0.67 -7 5 0 12.98 0.62 -7 5 0 10.25 2.14 6 -5 0 2.70 3.31 6 -5 0 0.10 0.28 6 -5 0 0.64 0.51 6 -5 0 0.20 0.29 6 -5 0 0.14 0.48 6 -5 0 0.19 0.25 6 -5 0 -0.06 0.33 -6 5 0 0.73 0.45 -6 5 0 -0.52 2.76 -6 5 0 -0.34 0.25 -6 5 0 0.34 0.65 5 -5 0 7.99 0.53 5 -5 0 7.39 0.49 5 -5 0 6.61 0.83 5 -5 0 8.19 0.45 5 -5 0 9.58 0.78 5 -5 0 11.03 1.84 5 -5 0 8.14 0.50 5 -5 0 7.86 0.72 -5 5 0 7.62 0.47 -5 5 0 8.14 0.50 -5 5 0 7.24 0.44 -5 5 0 4.87 1.64 -5 5 0 7.79 0.48 -5 5 0 7.73 0.72 4 -5 0 52.59 1.83 4 -5 0 56.72 1.74 4 -5 0 53.17 3.18 4 -5 0 55.55 1.73 4 -5 0 56.82 1.74 4 -5 0 51.96 1.72 4 -5 0 56.60 1.73 4 -5 0 52.72 1.87 4 -5 0 54.58 1.71 4 -5 0 55.73 1.81 -4 5 0 55.86 1.72 -4 5 0 55.30 1.73 -4 5 0 53.64 1.82 -4 5 0 55.82 1.72 -4 5 0 55.40 3.15 -4 5 0 52.77 1.74 -4 5 0 55.17 1.73 3 -5 0 83.85 2.78 3 -5 0 89.63 2.73 3 -5 0 85.91 2.74 3 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3.64 1.17 3 5 0 3.43 0.34 -4 -5 0 17.08 1.22 -4 -5 0 14.62 0.86 -4 -5 0 14.99 0.54 -4 -5 0 13.84 0.55 -4 -5 0 13.79 0.90 -4 -5 0 14.92 0.58 -4 -5 0 14.50 1.79 -4 -5 0 14.41 0.67 -4 -5 0 15.20 0.56 4 5 0 14.47 0.84 4 5 0 14.75 0.58 4 5 0 14.14 0.55 4 5 0 14.70 1.93 4 5 0 14.35 0.65 4 5 0 13.83 0.98 4 5 0 14.77 0.54 4 5 0 14.52 0.56 -5 -5 0 6.43 0.61 -5 -5 0 6.36 0.83 -5 -5 0 6.02 0.94 -5 -5 0 6.42 0.44 -5 -5 0 6.46 1.27 -5 -5 0 6.98 0.42 -5 -5 0 6.36 0.39 -5 -5 0 6.02 0.38 5 5 0 7.00 0.80 5 5 0 5.96 0.40 5 5 0 8.06 0.83 5 5 0 6.16 1.44 5 5 0 6.48 0.36 5 5 0 5.88 1.09 5 5 0 6.07 0.41 5 5 0 6.47 0.44 5 5 0 7.20 0.53 -6 -5 0 4.82 1.02 -6 -5 0 3.32 0.55 -6 -5 0 3.24 0.34 -6 -5 0 3.15 0.29 -6 -5 0 3.35 1.23 6 5 0 2.98 0.74 6 5 0 2.49 1.55 6 5 0 2.78 0.27 6 5 0 3.26 0.32 6 5 0 3.29 0.32 6 5 0 2.97 0.37 6 5 0 3.84 0.73 -7 -5 0 0.09 1.21 -7 -5 0 -0.09 0.55 -7 -5 0 0.55 1.09 -7 -5 0 -0.11 0.21 -7 -5 0 -0.34 0.23 -7 -5 0 2.90 1.69 7 5 0 -0.16 0.22 7 5 0 0.21 1.48 7 5 0 1.29 0.37 7 5 0 0.49 0.87 7 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38.85 1.28 0 -6 0 38.76 1.37 0 -6 0 39.24 2.72 0 -6 0 41.97 1.42 0 -6 0 39.35 1.26 0 -6 0 39.12 1.42 0 -6 0 39.73 1.36 0 -6 0 40.08 1.27 0 -6 0 40.05 1.27 0 6 0 38.58 1.31 0 6 0 39.15 1.27 0 6 0 38.92 1.43 0 6 0 40.06 1.26 0 6 0 38.39 2.55 0 6 0 37.88 1.35 0 6 0 39.74 1.26 0 6 0 38.23 1.36 0 6 0 39.88 1.28 -1 -6 0 4.52 0.43 -1 -6 0 4.80 0.36 -1 -6 0 5.04 0.61 -1 -6 0 5.28 0.52 -1 -6 0 4.48 0.39 -1 -6 0 4.38 0.60 -1 -6 0 4.57 0.40 1 6 0 4.15 0.71 1 6 0 4.20 0.40 1 6 0 4.86 0.39 1 6 0 4.23 0.49 1 6 0 5.26 0.62 1 6 0 4.66 0.37 1 6 0 4.60 0.36 1 6 0 5.44 0.63 1 6 0 3.91 1.42 -2 -6 0 6.00 0.71 -2 -6 0 6.47 0.52 -2 -6 0 7.46 0.69 -2 -6 0 6.15 0.44 -2 -6 0 6.20 0.42 -2 -6 0 6.75 0.40 -2 -6 0 8.22 0.82 -2 -6 0 6.14 0.40 -2 -6 0 6.51 1.49 2 6 0 6.64 0.43 2 6 0 6.51 0.39 2 6 0 6.63 0.74 2 6 0 6.27 0.43 2 6 0 6.40 1.48 2 6 0 6.31 0.52 2 6 0 5.77 0.79 2 6 0 6.24 0.39 2 6 0 7.81 0.69 -3 -6 0 23.08 2.27 -3 -6 0 21.81 0.73 -3 -6 0 20.93 0.74 -3 -6 0 20.15 1.02 -3 -6 0 20.06 0.83 -3 -6 0 21.89 0.99 -3 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-29 -0.29 0.77 0 -1 -29 1.82 0.71 0 1 29 0.83 0.74 0 1 29 1.50 0.67 1 6 -30 0.65 0.69 1 6 -30 0.42 0.58 1 6 -30 -0.19 0.89 -1 -6 30 2.45 1.71 -1 -6 30 0.44 0.70 0 6 -30 -0.58 0.71 0 6 -30 -0.69 0.85 0 -6 30 -0.14 0.71 3 5 -30 -1.15 0.90 2 5 -30 0.14 0.83 2 5 -30 0.92 0.64 2 5 -30 0.78 0.58 -2 -5 30 0.23 0.67 -2 -5 30 0.50 1.59 1 5 -30 -0.16 0.82 1 5 -30 0.05 0.64 1 5 -30 0.08 0.67 -1 -5 30 3.58 1.74 -1 -5 30 0.14 0.70 0 5 -30 -0.13 0.68 0 5 -30 -1.33 0.85 0 -5 30 -0.44 0.72 -1 5 -30 -0.36 1.32 3 4 -30 -0.09 0.90 3 4 -30 1.06 0.63 -3 -4 30 0.44 0.70 -3 -4 30 1.56 1.80 2 4 -30 1.79 0.62 2 4 -30 -0.03 0.88 2 4 -30 0.75 0.59 -2 -4 30 1.02 0.68 -2 -4 30 4.43 1.81 1 4 -30 1.12 0.62 1 4 -30 -0.93 0.79 1 4 -30 1.02 0.93 -1 -4 30 -1.07 0.68 0 4 -30 -0.53 0.69 0 4 -30 0.86 0.94 0 4 -30 -0.95 0.80 0 -4 30 0.17 0.71 -1 4 -30 0.69 0.67 -1 4 -30 -1.09 0.77 1 -4 30 0.51 0.72 3 3 -30 -0.01 0.63 3 3 -30 -0.14 0.84 -3 -3 30 1.27 1.33 -3 -3 30 -0.75 1.54 2 3 -30 0.36 0.70 1 3 -30 1.80 0.66 1 3 -30 1.95 0.77 1 3 -30 0.68 0.84 0 3 -30 -0.30 0.70 0 3 -30 -1.27 0.78 0 3 -30 1.35 0.98 -1 3 -30 0.88 0.78 3 2 -30 -0.16 0.68 3 2 -30 -1.18 0.84 -3 -2 30 -0.25 1.20 2 2 -30 2.46 0.69 2 2 -30 0.89 0.86 2 2 -30 0.53 0.72 -2 -2 30 2.57 0.67 1 2 -30 -1.32 0.84 1 2 -30 1.04 0.69 -1 -2 30 -0.09 0.67 0 2 -30 0.73 0.71 0 2 -30 -0.34 0.77 0 -2 30 1.42 0.76 0 -2 30 2.36 0.70 2 1 -30 -0.90 0.84 1 1 -30 1.69 0.70 1 1 -30 0.00 0.84 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 4597 _olex2_submission_special_instructions 'No special instructions were received' # start Validation Reply Form _vrf_PLAT910_3c ; PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 19 Note RESPONSE: The missing FCF reflections below theta(min) were caused by the high beamstop theta(min) limit set. ; # end Validation Reply Form ####################################################################### # # 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_3d _database_code_depnum_ccdc_archive 'CCDC 2348813' loop_ _audit_author_name _audit_author_address 'Weikang Wu' ;Anhui Normal University China ; _audit_update_record ; 2024-05-29 deposited with the CCDC. 2024-11-12 downloaded from the CCDC. ; _audit_creation_date 2024-04-16 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C60 H87 Dy N6 O Si, 0.5(C6 H14)' _chemical_formula_sum 'C63 H94 Dy N6 O Si' _chemical_formula_weight 1142.03 _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 0.0033 0.0016 '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' Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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 triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.6118(4) _cell_length_b 12.7636(5) _cell_length_c 23.3508(10) _cell_angle_alpha 102.801(2) _cell_angle_beta 94.606(2) _cell_angle_gamma 94.785(2) _cell_volume 3057.5(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9643 _cell_measurement_temperature 300 _cell_measurement_theta_max 27.43 _cell_measurement_theta_min 2.99 _shelx_estimated_absorpt_T_max 0.792 _shelx_estimated_absorpt_T_min 0.765 _exptl_absorpt_coefficient_mu 1.285 _exptl_absorpt_correction_T_max 0.793 _exptl_absorpt_correction_T_min 0.766 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.240 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1204 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0780 _diffrn_reflns_av_unetI/netI 0.0418 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.978 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 127330 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.978 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.559 _diffrn_reflns_theta_min 2.879 _diffrn_ambient_temperature 300 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.978 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source ? _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 11412 _reflns_number_total 13832 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _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 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 1.701 _refine_diff_density_min -1.049 _refine_diff_density_rms 0.080 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1032 _refine_ls_number_reflns 13832 _refine_ls_number_restraints 1566 _refine_ls_R_factor_all 0.0729 _refine_ls_R_factor_gt 0.0540 _refine_ls_restrained_S_all 1.119 _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^)+(0.0375P)^2^+5.2380P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1028 _refine_ls_wR_factor_ref 0.1102 _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 C66-C65 = C65-C64 = C64-C63 = C63-C62 = C62-C61 1.52 with sigma of 0.02 C66-C64 = C63-C61 2.53 with sigma of 0.04 C65-C63 = C64-C62 2.54 with sigma of 0.04 C36-C35 \\sim C36A-C35 with sigma of 0.02 C38-C37 \\sim C38A-C37A \\sim C39A-C38A \\sim C12-C11 \\sim C39-C38 \\sim C40-C39 \\sim C41-C40 ~ C41A-C40A \\sim C40A-C39A with sigma of 0.02 N5-C36A \\sim N5-C36 \\sim N5-C37 \\sim N5-C37A \\sim N5-C41A \\sim N5-C41 with sigma of 0.02 Si1-C57 \\sim Si1A-C57 \\sim Si1A-C60A \\sim Si1A-C58A \\sim Si1-C60 \\sim Si1-C58 \\sim Si1A-C59A ~ Si1-C59 with sigma of 0.02 C57-C58A \\sim C57-C59A \\sim C57-C60A with sigma of 0.02 O1-C53A \\sim O1-C56A \\sim O1-C56 \\sim O1-C53 with sigma of 0.02 C56-C55 \\sim C56A-C55A \\sim C54A-C53A \\sim C54-C53 \\sim C55-C54 \\sim C55A-C54A with sigma of 0.02 N2-C15 \\sim N2-C15A \\sim N2-C11A \\sim N2-C11 with sigma of 0.02 C15-C14 \\sim C15A-C14A \\sim C14-C13 \\sim C14A-C13A \\sim C13A-C12A \\sim C13-C12 \\sim C12A-C11A ~ C12-C11 with sigma of 0.02 N6-C43 \\sim N6-C43A with sigma of 0.02 C66-C65 \\sim C65-C64 \\sim C64-C63 \\sim C63-C62 \\sim C62-C61 with sigma of 0.02 C66-C64 \\sim C64-C62 \\sim C65-C63 \\sim C63-C61 with sigma of 0.04 3. Uiso/Uaniso restraints and constraints N4 \\sim N5 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O1 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C53A \\sim C54A \\sim C55A \\sim C56A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C57 \\sim Si1 \\sim C58 \\sim C59 \\sim C60 \\sim Si1A \\sim C58A \\sim C59A \\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N2 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A N6 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C66 \\sim C65 \\sim C64 \\sim C63 \\sim C62 \\sim C61: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 4. Rigid body (RIGU) restrains C66, C65, C64, C63, C62, C61 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Same fragment restrains {O1, C53A, C54A, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04 as in {O1, C53, C54, C55, C56} {N4, N5, C35, C36A, C37A, C38A, C39A, C40A, C41A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N4, N5, C35, C36, C37, C38, C39, C40, C41} {N6, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N6, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52} {N2, C11A, C12A, C13A, C14A, C15A} sigma for 1-2: 0.02, 1-3: 0.04 as in {N2, C11, C12, C13, C14, C15} {C57, Si1A, C58A, C59A, C60A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C57, Si1, C58, C59, C60} 6. Others Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)= Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=1-FVAR(1) Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)= Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(1) Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37C)= Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)= Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=1-FVAR(2) Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)= Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)= Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=FVAR(2) Sof(C43A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45C)=Sof(H45D)= Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48C)= Sof(H48D)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)= Sof(H51A)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(3) Sof(C43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)= Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)= Sof(H49)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52A)= Sof(H52B)=FVAR(3) Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)= Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)= Sof(H15D)=1-FVAR(4) Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)= Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(4) Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=Sof(C20A)= Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22C)=Sof(H22D)= Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25A)= Sof(C26A)=Sof(H26C)=Sof(H26D)=1-FVAR(5) Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)= Sof(H20B)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23)= Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)= FVAR(5) Sof(H57C)=Sof(H57D)=Sof(Si1A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)= Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)= Sof(H60F)=1-FVAR(6) Sof(H57A)=Sof(H57B)=Sof(Si1)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)= Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(6) Fixed Sof: C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C65(0.5) H65A(0.5) H65B(0.5) C64(0.5) H64A(0.5) H64B(0.5) C63(0.5) H63A(0.5) H63B(0.5) C62(0.5) H62A(0.5) H62B(0.5) C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) 7.a Ternary CH refined with riding coordinates: C47(H47), C49(H49), C51(H51), C21(H21), C23(H23), C25(H25), C21A(H21A), C23A(H23A), C25A(H25A), C47A(H47A), C49A(H49A), C51A(H51A) 7.b Secondary CH2 refined with riding coordinates: C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C11(H11A, H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C35(H35A,H35B), C35(H35C,H35D), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C44(H44A,H44B), C45(H45A, H45B), C46(H46A,H46B), C48(H48A,H48B), C50(H50A,H50B), C52(H52A,H52B), C9(H9A, H9B), C10(H10A,H10B), C57(H57A,H57B), C57(H57C,H57D), C18(H18A,H18B), C19(H19A, H19B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B), C18A(H18C,H18D), C19A(H19C,H19D), C20A(H20C,H20D), C22A(H22C,H22D), C24A(H24C, H24D), C26A(H26C,H26D), C44A(H44C,H44D), C45A(H45C,H45D), C46A(H46C,H46D), C48A(H48C,H48D), C50A(H50C,H50D), C52A(H52C,H52D), C11A(H11C,H11D), C12A(H12C, H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C, H41D), C53A(H53C,H53D), C54A(H54C,H54D), C55A(H55C,H55D), C56A(H56C,H56D), C65(H65A,H65B), C64(H64A,H64B), C63(H63A,H63B), C62(H62A,H62B) 7.c Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C30(H30), C31(H31), C32(H32), C33(H33), C42(H42) 7.d Idealised Me refined as rotating group: C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C58A(H58D,H58E, H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C66(H66A,H66B,H66C), C61(H61A,H61B,H61C) ; _atom_sites_solution_hydrogens geom _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 Dy1 Dy 0.76915(2) 0.78365(2) 0.24997(2) 0.04181(7) Uani 1 1 d . . . . . O1 O 0.8824(4) 0.6251(3) 0.24218(17) 0.0757(10) Uani 1 1 d D U . . . C53 C 0.8914(15) 0.5524(12) 0.2798(7) 0.099(3) Uani 0.508(7) 1 d D U P A 1 H53A H 0.809073 0.512437 0.278677 0.119 Uiso 0.508(7) 1 calc R U P A 1 H53B H 0.916255 0.592628 0.320061 0.119 Uiso 0.508(7) 1 calc R U P A 1 C54 C 0.9823(15) 0.4790(13) 0.2619(9) 0.115(3) Uani 0.508(7) 1 d D U P A 1 H54A H 0.942069 0.411961 0.236466 0.138 Uiso 0.508(7) 1 calc R U P A 1 H54B H 1.029891 0.463272 0.295716 0.138 Uiso 0.508(7) 1 calc R U P A 1 C55 C 1.0658(14) 0.5403(13) 0.2291(9) 0.114(3) Uani 0.508(7) 1 d D U P A 1 H55A H 1.142488 0.573406 0.254271 0.137 Uiso 0.508(7) 1 calc R U P A 1 H55B H 1.090052 0.491673 0.194596 0.137 Uiso 0.508(7) 1 calc R U P A 1 C56 C 0.9977(13) 0.6213(12) 0.2118(7) 0.104(3) Uani 0.508(7) 1 d D U P A 1 H56A H 0.976113 0.603467 0.169380 0.124 Uiso 0.508(7) 1 calc R U P A 1 H56B H 1.048654 0.690719 0.222933 0.124 Uiso 0.508(7) 1 calc R U P A 1 N1 N 1.0809(3) 0.9236(3) 0.32099(15) 0.0506(9) Uani 1 1 d . . . . . N2 N 1.1929(4) 1.1103(3) 0.22763(19) 0.0640(10) Uani 1 1 d D U . . . C11 C 1.105(2) 1.076(2) 0.1736(7) 0.076(3) Uani 0.35(3) 1 d D U P B 1 H11A H 1.025664 1.106781 0.180010 0.091 Uiso 0.35(3) 1 calc R U P B 1 H11B H 1.087112 0.997633 0.164347 0.091 Uiso 0.35(3) 1 calc R U P B 1 C12 C 1.161(3) 1.1106(18) 0.1216(8) 0.084(3) Uani 0.35(3) 1 d D U P B 1 H12A H 1.101556 1.088333 0.086423 0.101 Uiso 0.35(3) 1 calc R U P B 1 H12B H 1.238988 1.077222 0.113631 0.101 Uiso 0.35(3) 1 calc R U P B 1 C13 C 1.190(2) 1.2345(19) 0.1379(10) 0.087(3) Uani 0.35(3) 1 d D U P B 1 H13A H 1.114501 1.268723 0.148960 0.105 Uiso 0.35(3) 1 calc R U P B 1 H13B H 1.220722 1.260647 0.105041 0.105 Uiso 0.35(3) 1 calc R U P B 1 C14 C 1.294(2) 1.258(2) 0.1908(10) 0.086(3) Uani 0.35(3) 1 d D U P B 1 H14A H 1.363257 1.213810 0.182065 0.103 Uiso 0.35(3) 1 calc R U P B 1 H14B H 1.327249 1.333331 0.201058 0.103 Uiso 0.35(3) 1 calc R U P B 1 C15 C 1.223(3) 1.2272(11) 0.2412(9) 0.080(3) Uani 0.35(3) 1 d D U P B 1 H15A H 1.276630 1.250762 0.278393 0.096 Uiso 0.35(3) 1 calc R U P B 1 H15B H 1.145853 1.262484 0.244832 0.096 Uiso 0.35(3) 1 calc R U P B 1 N3 N 0.7395(3) 0.7650(3) 0.35715(15) 0.0466(8) Uani 1 1 d . . . . . N4 N 0.4950(4) 0.5893(3) 0.17221(17) 0.0553(9) Uani 1 1 d D U . . . N5 N 0.6644(6) 0.3575(4) 0.1018(3) 0.0975(15) Uani 1 1 d D U . . . C35 C 0.5440(5) 0.4848(3) 0.1648(2) 0.0625(12) Uani 1 1 d D U . . . H35A H 0.474242 0.428799 0.161265 0.075 Uiso 0.727(10) 1 calc R U P C 1 H35B H 0.601154 0.483853 0.199219 0.075 Uiso 0.727(10) 1 calc R U P C 1 H35C H 0.480147 0.433403 0.173703 0.075 Uiso 0.273(10) 1 calc R U P C 2 H35D H 0.618258 0.490864 0.192871 0.075 Uiso 0.273(10) 1 calc R U P C 2 C36 C 0.6144(10) 0.4623(6) 0.1100(4) 0.077(2) Uani 0.727(10) 1 d D U P C 1 H36A H 0.557122 0.463463 0.075680 0.092 Uiso 0.727(10) 1 calc R U P C 1 H36B H 0.683954 0.518478 0.113609 0.092 Uiso 0.727(10) 1 calc R U P C 1 C37 C 0.7690(12) 0.3544(9) 0.0658(6) 0.136(3) Uani 0.727(10) 1 d D U P C 1 H37A H 0.837830 0.408376 0.085524 0.163 Uiso 0.727(10) 1 calc R U P C 1 H37B H 0.741689 0.370350 0.028305 0.163 Uiso 0.727(10) 1 calc R U P C 1 C38 C 0.8166(13) 0.2376(10) 0.0552(7) 0.144(3) Uani 0.727(10) 1 d D U P C 1 H38A H 0.881134 0.232750 0.027775 0.173 Uiso 0.727(10) 1 calc R U P C 1 H38B H 0.854932 0.226407 0.092179 0.173 Uiso 0.727(10) 1 calc R U P C 1 C39 C 0.7092(14) 0.1511(9) 0.0308(6) 0.141(3) Uani 0.727(10) 1 d D U P C 1 H39A H 0.671894 0.160439 -0.006824 0.169 Uiso 0.727(10) 1 calc R U P C 1 H39B H 0.740535 0.080579 0.024501 0.169 Uiso 0.727(10) 1 calc R U P C 1 C40 C 0.6129(14) 0.1584(8) 0.0730(6) 0.134(3) Uani 0.727(10) 1 d D U P C 1 H40A H 0.649606 0.149595 0.110880 0.160 Uiso 0.727(10) 1 calc R U P C 1 H40B H 0.542655 0.102645 0.058465 0.160 Uiso 0.727(10) 1 calc R U P C 1 C41 C 0.5665(10) 0.2722(7) 0.0793(6) 0.118(3) Uani 0.727(10) 1 d D U P C 1 H41A H 0.530600 0.279140 0.040985 0.142 Uiso 0.727(10) 1 calc R U P C 1 H41B H 0.499432 0.278939 0.105428 0.142 Uiso 0.727(10) 1 calc R U P C 1 N6 N 0.6153(3) 0.9193(2) 0.25341(15) 0.0444(8) Uani 1 1 d D U . . . C43 C 0.6340(7) 1.0364(4) 0.2810(3) 0.0433(11) Uani 0.744(5) 1 d D U P D 1 C44 C 0.6478(8) 1.0476(5) 0.3471(3) 0.0689(16) Uani 0.744(5) 1 d D U P D 1 H44A H 0.713636 1.004850 0.357597 0.083 Uiso 0.744(5) 1 calc R U P D 1 H44B H 0.568594 1.020295 0.359238 0.083 Uiso 0.744(5) 1 calc R U P D 1 C45 C 0.7554(7) 1.0814(5) 0.2614(4) 0.0689(16) Uani 0.744(5) 1 d D U P D 1 H45A H 0.744204 1.076328 0.219220 0.083 Uiso 0.744(5) 1 calc R U P D 1 H45B H 0.823632 1.039056 0.269405 0.083 Uiso 0.744(5) 1 calc R U P D 1 C46 C 0.5272(6) 1.1026(5) 0.2661(3) 0.0620(15) Uani 0.744(5) 1 d D U P D 1 H46A H 0.448517 1.075187 0.278662 0.074 Uiso 0.744(5) 1 calc R U P D 1 H46B H 0.514952 1.095418 0.223783 0.074 Uiso 0.744(5) 1 calc R U P D 1 C47 C 0.6832(10) 1.1696(6) 0.3803(4) 0.0829(19) Uani 0.744(5) 1 d D U P D 1 H47 H 0.694974 1.177566 0.423211 0.099 Uiso 0.744(5) 1 calc R U P D 1 C48 C 0.8040(10) 1.2044(8) 0.3571(5) 0.089(2) Uani 0.744(5) 1 d D U P D 1 H48A H 0.835320 1.276709 0.379456 0.106 Uiso 0.744(5) 1 calc R U P D 1 H48B H 0.867210 1.156804 0.364178 0.106 Uiso 0.744(5) 1 calc R U P D 1 C49 C 0.7926(9) 1.2047(7) 0.2953(5) 0.0831(19) Uani 0.744(5) 1 d D U P D 1 H49 H 0.872694 1.233562 0.283647 0.100 Uiso 0.744(5) 1 calc R U P D 1 C50 C 0.6851(9) 1.2632(7) 0.2782(4) 0.0780(18) Uani 0.744(5) 1 d D U P D 1 H50A H 0.675586 1.253416 0.235647 0.094 Uiso 0.744(5) 1 calc R U P D 1 H50B H 0.705083 1.339829 0.295510 0.094 Uiso 0.744(5) 1 calc R U P D 1 C51 C 0.5610(8) 1.2248(6) 0.2979(4) 0.0660(16) Uani 0.744(5) 1 d D U P D 1 H51 H 0.493519 1.267700 0.288130 0.079 Uiso 0.744(5) 1 calc R U P D 1 C52 C 0.5735(9) 1.2276(6) 0.3627(4) 0.0762(18) Uani 0.744(5) 1 d D U P D 1 H52A H 0.495385 1.194255 0.372760 0.091 Uiso 0.744(5) 1 calc R U P D 1 H52B H 0.585733 1.302140 0.384797 0.091 Uiso 0.744(5) 1 calc R U P D 1 C1 C 0.9601(4) 0.8732(3) 0.31898(18) 0.0489(10) Uani 1 1 d . . . . . C2 C 0.9480(4) 0.8614(3) 0.37694(17) 0.0469(9) Uani 1 1 d . . . . . C3 C 1.0637(4) 0.9051(3) 0.41397(18) 0.0491(10) Uani 1 1 d . . . . . C4 C 1.1090(5) 0.9165(4) 0.4730(2) 0.0626(12) Uani 1 1 d . . . . . H4 H 1.057838 0.891778 0.498801 0.075 Uiso 1 1 calc R U . . . C5 C 1.2302(6) 0.9646(5) 0.4926(2) 0.0743(15) Uani 1 1 d . . . . . H5 H 1.260496 0.971953 0.531904 0.089 Uiso 1 1 calc R U . . . C6 C 1.3079(5) 1.0022(4) 0.4553(3) 0.0713(14) Uani 1 1 d . . . . . H6 H 1.389333 1.034546 0.469975 0.086 Uiso 1 1 calc R U . . . C7 C 1.2675(4) 0.9926(4) 0.3971(2) 0.0612(12) Uani 1 1 d . . . . . H7 H 1.319923 1.017588 0.371841 0.073 Uiso 1 1 calc R U . . . C8 C 1.1450(4) 0.9442(3) 0.37722(19) 0.0495(10) Uani 1 1 d . . . . . C9 C 1.1359(4) 0.9544(4) 0.2712(2) 0.0551(11) Uani 1 1 d . . . . . H9A H 1.090910 0.911487 0.234657 0.066 Uiso 1 1 calc R U . . . H9B H 1.224155 0.939619 0.271893 0.066 Uiso 1 1 calc R U . . . C10 C 1.1283(5) 1.0730(4) 0.2733(2) 0.0618(12) Uani 1 1 d . . . . . H10A H 1.039572 1.085870 0.269078 0.074 Uiso 1 1 calc R U . . . H10B H 1.165540 1.114976 0.311700 0.074 Uiso 1 1 calc R U . . . C16 C 0.8368(4) 0.8086(3) 0.39334(18) 0.0476(10) Uani 1 1 d . . . . . H16 H 0.834916 0.805805 0.432726 0.057 Uiso 1 1 calc R U . . . C17 C 0.6271(4) 0.7125(3) 0.37803(19) 0.0497(9) Uani 1 1 d . U . . . C27 C 0.5607(4) 0.6854(3) 0.2030(2) 0.0532(11) Uani 1 1 d . . . . . C28 C 0.4805(4) 0.7645(3) 0.1961(2) 0.0498(10) Uani 1 1 d . . . . . C29 C 0.3659(4) 0.7157(4) 0.1596(2) 0.0534(11) Uani 1 1 d . . . . . C30 C 0.2575(5) 0.7527(5) 0.1369(2) 0.0710(14) Uani 1 1 d . . . . . H30 H 0.246865 0.825909 0.145844 0.085 Uiso 1 1 calc R U . . . C31 C 0.1657(6) 0.6787(6) 0.1008(3) 0.0873(18) Uani 1 1 d . . . . . H31 H 0.092758 0.702734 0.085499 0.105 Uiso 1 1 calc R U . . . C32 C 0.1803(6) 0.5693(6) 0.0871(3) 0.0855(18) Uani 1 1 d . . . . . H32 H 0.117159 0.521342 0.062593 0.103 Uiso 1 1 calc R U . . . C33 C 0.2852(5) 0.5307(4) 0.1088(2) 0.0721(15) Uani 1 1 d . . . . . H33 H 0.294211 0.457207 0.099647 0.086 Uiso 1 1 calc R U . . . C34 C 0.3787(4) 0.6043(4) 0.1450(2) 0.0553(11) Uani 1 1 d . . . . . C42 C 0.5098(4) 0.8778(3) 0.22232(19) 0.0470(9) Uani 1 1 d . . . . . H42 H 0.449085 0.923955 0.216494 0.056 Uiso 1 1 calc R U . . . C57 C 0.8522(5) 0.8252(4) 0.16319(18) 0.0619(12) Uani 1 1 d D U . . . H57A H 0.884449 0.900824 0.176924 0.074 Uiso 0.73(2) 1 calc R U P E 1 H57B H 0.927287 0.786753 0.160189 0.074 Uiso 0.73(2) 1 calc R U P E 1 H57C H 0.893119 0.898522 0.176175 0.074 Uiso 0.27(2) 1 calc R U P E 2 H57D H 0.920171 0.779494 0.155094 0.074 Uiso 0.27(2) 1 calc R U P E 2 Si1 Si 0.7980(6) 0.8162(4) 0.08683(19) 0.0593(10) Uani 0.73(2) 1 d D U P E 1 C58 C 0.7901(16) 0.6764(7) 0.0428(4) 0.095(3) Uani 0.73(2) 1 d D U P E 1 H58A H 0.871699 0.650075 0.046823 0.142 Uiso 0.73(2) 1 calc R U P E 1 H58B H 0.766521 0.674849 0.002032 0.142 Uiso 0.73(2) 1 calc R U P E 1 H58C H 0.727873 0.631447 0.056602 0.142 Uiso 0.73(2) 1 calc R U P E 1 C59 C 0.6376(10) 0.8646(12) 0.0801(6) 0.096(3) Uani 0.73(2) 1 d D U P E 1 H59A H 0.574744 0.811334 0.086967 0.144 Uiso 0.73(2) 1 calc R U P E 1 H59B H 0.619358 0.876160 0.041217 0.144 Uiso 0.73(2) 1 calc R U P E 1 H59C H 0.636168 0.931130 0.108797 0.144 Uiso 0.73(2) 1 calc R U P E 1 C60 C 0.9047(12) 0.8974(10) 0.0496(4) 0.089(3) Uani 0.73(2) 1 d D U P E 1 H60A H 0.902267 0.972912 0.066468 0.134 Uiso 0.73(2) 1 calc R U P E 1 H60B H 0.876757 0.882070 0.008214 0.134 Uiso 0.73(2) 1 calc R U P E 1 H60C H 0.990111 0.879130 0.055023 0.134 Uiso 0.73(2) 1 calc R U P E 1 C18 C 0.5180(19) 0.7777(14) 0.3733(7) 0.053(2) Uani 0.59(2) 1 d . U P F 1 H18A H 0.503749 0.786618 0.333205 0.064 Uiso 0.59(2) 1 calc R U P F 1 H18B H 0.538374 0.848895 0.399265 0.064 Uiso 0.59(2) 1 calc R U P F 1 C19 C 0.601(3) 0.595(2) 0.3376(8) 0.059(3) Uani 0.59(2) 1 d . U P F 1 H19A H 0.593599 0.599052 0.296443 0.070 Uiso 0.59(2) 1 calc R U P F 1 H19B H 0.671665 0.554364 0.344191 0.070 Uiso 0.59(2) 1 calc R U P F 1 C20 C 0.636(3) 0.7015(18) 0.4416(12) 0.061(3) Uani 0.59(2) 1 d . U P F 1 H20A H 0.652761 0.772556 0.467942 0.073 Uiso 0.59(2) 1 calc R U P F 1 H20B H 0.705884 0.660189 0.448717 0.073 Uiso 0.59(2) 1 calc R U P F 1 C21 C 0.3968(13) 0.7235(11) 0.3900(7) 0.062(2) Uani 0.59(2) 1 d . U P F 1 H21 H 0.325368 0.765646 0.384927 0.074 Uiso 0.59(2) 1 calc R U P F 1 C22 C 0.3700(14) 0.6111(12) 0.3506(7) 0.068(2) Uani 0.59(2) 1 d . U P F 1 H22A H 0.349552 0.617701 0.310370 0.081 Uiso 0.59(2) 1 calc R U P F 1 H22B H 0.295295 0.575405 0.362337 0.081 Uiso 0.59(2) 1 calc R U P F 1 C23 C 0.4790(19) 0.5382(15) 0.3512(7) 0.066(2) Uani 0.59(2) 1 d . U P F 1 H23 H 0.456822 0.467248 0.324139 0.079 Uiso 0.59(2) 1 calc R U P F 1 C24 C 0.4921(17) 0.5300(12) 0.4152(7) 0.067(2) Uani 0.59(2) 1 d . U P F 1 H24A H 0.564308 0.491282 0.422656 0.080 Uiso 0.59(2) 1 calc R U P F 1 H24B H 0.416242 0.490844 0.423816 0.080 Uiso 0.59(2) 1 calc R U P F 1 C25 C 0.5110(17) 0.6444(13) 0.4545(7) 0.065(2) Uani 0.59(2) 1 d . U P F 1 H25 H 0.525084 0.636132 0.495179 0.077 Uiso 0.59(2) 1 calc R U P F 1 C26 C 0.4209(14) 0.7176(12) 0.4547(7) 0.064(2) Uani 0.59(2) 1 d . U P F 1 H26A H 0.453204 0.787811 0.479386 0.077 Uiso 0.59(2) 1 calc R U P F 1 H26B H 0.343438 0.692192 0.469081 0.077 Uiso 0.59(2) 1 calc R U P F 1 C18A C 0.508(3) 0.764(2) 0.3579(10) 0.054(3) Uani 0.41(2) 1 d . U P F 2 H18C H 0.505816 0.761775 0.316046 0.065 Uiso 0.41(2) 1 calc R U P F 2 H18D H 0.512274 0.838525 0.379162 0.065 Uiso 0.41(2) 1 calc R U P F 2 C19A C 0.609(4) 0.596(4) 0.3485(12) 0.059(3) Uani 0.41(2) 1 d . U P F 2 H19C H 0.683460 0.562380 0.359205 0.071 Uiso 0.41(2) 1 calc R U P F 2 H19D H 0.601272 0.588330 0.306076 0.071 Uiso 0.41(2) 1 calc R U P F 2 C20A C 0.650(4) 0.718(2) 0.4462(17) 0.058(3) Uani 0.41(2) 1 d . U P F 2 H20C H 0.724403 0.681769 0.454155 0.070 Uiso 0.41(2) 1 calc R U P F 2 H20D H 0.666370 0.792946 0.467869 0.070 Uiso 0.41(2) 1 calc R U P F 2 C21A C 0.3838(19) 0.6992(17) 0.3702(9) 0.062(2) Uani 0.41(2) 1 d . U P F 2 H21A H 0.309077 0.732831 0.358483 0.074 Uiso 0.41(2) 1 calc R U P F 2 C22A C 0.375(2) 0.5823(16) 0.3346(10) 0.068(3) Uani 0.41(2) 1 d . U P F 2 H22C H 0.388632 0.578846 0.293578 0.081 Uiso 0.41(2) 1 calc R U P F 2 H22D H 0.294251 0.542883 0.336475 0.081 Uiso 0.41(2) 1 calc R U P F 2 C23A C 0.487(3) 0.539(2) 0.3673(10) 0.065(3) Uani 0.41(2) 1 d . U P F 2 H23A H 0.484359 0.462014 0.348558 0.078 Uiso 0.41(2) 1 calc R U P F 2 C24A C 0.507(2) 0.5481(18) 0.4330(9) 0.063(3) Uani 0.41(2) 1 d . U P F 2 H24C H 0.432652 0.514002 0.445684 0.076 Uiso 0.41(2) 1 calc R U P F 2 H24D H 0.579070 0.509950 0.441629 0.076 Uiso 0.41(2) 1 calc R U P F 2 C25A C 0.531(2) 0.6628(18) 0.4666(10) 0.063(2) Uani 0.41(2) 1 d . U P F 2 H25A H 0.534593 0.671525 0.509514 0.076 Uiso 0.41(2) 1 calc R U P F 2 C26A C 0.392(2) 0.7045(16) 0.4353(10) 0.065(3) Uani 0.41(2) 1 d . U P F 2 H26C H 0.319257 0.660155 0.442863 0.079 Uiso 0.41(2) 1 calc R U P F 2 H26D H 0.384744 0.778416 0.455614 0.079 Uiso 0.41(2) 1 calc R U P F 2 C43A C 0.641(2) 1.0363(11) 0.2812(9) 0.056(2) Uani 0.256(5) 1 d D U P D 2 C44A C 0.5286(17) 1.0834(12) 0.3068(10) 0.069(2) Uani 0.256(5) 1 d D U P D 2 H44C H 0.511409 1.055200 0.341046 0.082 Uiso 0.256(5) 1 calc R U P D 2 H44D H 0.454757 1.062056 0.277956 0.082 Uiso 0.256(5) 1 calc R U P D 2 C45A C 0.7465(19) 1.0556(13) 0.3315(9) 0.071(2) Uani 0.256(5) 1 d D U P D 2 H45C H 0.826531 1.041604 0.315406 0.085 Uiso 0.256(5) 1 calc R U P D 2 H45D H 0.729515 1.005418 0.356310 0.085 Uiso 0.256(5) 1 calc R U P D 2 C46A C 0.685(2) 1.0991(13) 0.2366(8) 0.068(2) Uani 0.256(5) 1 d D U P D 2 H46C H 0.613870 1.102003 0.208462 0.082 Uiso 0.256(5) 1 calc R U P D 2 H46D H 0.749426 1.062466 0.215097 0.082 Uiso 0.256(5) 1 calc R U P D 2 C47A C 0.552(2) 1.2117(15) 0.3258(12) 0.074(3) Uani 0.256(5) 1 d D U P D 2 H47A H 0.472636 1.243409 0.335058 0.088 Uiso 0.256(5) 1 calc R U P D 2 C48A C 0.641(2) 1.2220(19) 0.3809(9) 0.082(3) Uani 0.256(5) 1 d D U P D 2 H48C H 0.657747 1.297842 0.400511 0.098 Uiso 0.256(5) 1 calc R U P D 2 H48D H 0.598341 1.185533 0.407429 0.098 Uiso 0.256(5) 1 calc R U P D 2 C49A C 0.759(2) 1.1793(16) 0.3718(10) 0.078(3) Uani 0.256(5) 1 d D U P D 2 H49A H 0.814541 1.188377 0.408726 0.094 Uiso 0.256(5) 1 calc R U P D 2 C50A C 0.823(2) 1.2274(19) 0.3266(11) 0.080(3) Uani 0.256(5) 1 d D U P D 2 H50C H 0.899253 1.192458 0.318199 0.096 Uiso 0.256(5) 1 calc R U P D 2 H50D H 0.848724 1.303347 0.343662 0.096 Uiso 0.256(5) 1 calc R U P D 2 C51A C 0.741(2) 1.2172(15) 0.2693(9) 0.075(3) Uani 0.256(5) 1 d D U P D 2 H51A H 0.785166 1.254034 0.242704 0.090 Uiso 0.256(5) 1 calc R U P D 2 C52A C 0.616(2) 1.2615(18) 0.2822(11) 0.075(3) Uani 0.256(5) 1 d D U P D 2 H52C H 0.630890 1.339102 0.297530 0.090 Uiso 0.256(5) 1 calc R U P D 2 H52D H 0.560279 1.248102 0.245751 0.090 Uiso 0.256(5) 1 calc R U P D 2 Si1A Si 0.7664(17) 0.8194(13) 0.0898(6) 0.076(3) Uani 0.27(2) 1 d D U P E 2 C58A C 0.707(4) 0.6808(16) 0.0494(10) 0.092(6) Uani 0.27(2) 1 d D U P E 2 H58D H 0.625574 0.661129 0.061384 0.137 Uiso 0.27(2) 1 calc R U P E 2 H58E H 0.765725 0.631722 0.058058 0.137 Uiso 0.27(2) 1 calc R U P E 2 H58F H 0.698832 0.677248 0.007772 0.137 Uiso 0.27(2) 1 calc R U P E 2 C59A C 0.635(3) 0.905(3) 0.0945(13) 0.091(7) Uani 0.27(2) 1 d D U P E 2 H59D H 0.602692 0.909478 0.055467 0.136 Uiso 0.27(2) 1 calc R U P E 2 H59E H 0.664938 0.976687 0.117251 0.136 Uiso 0.27(2) 1 calc R U P E 2 H59F H 0.567918 0.875070 0.113141 0.136 Uiso 0.27(2) 1 calc R U P E 2 C60A C 0.873(3) 0.864(3) 0.0386(9) 0.091(6) Uani 0.27(2) 1 d D U P E 2 H60D H 0.914102 0.803449 0.018932 0.137 Uiso 0.27(2) 1 calc R U P E 2 H60E H 0.936743 0.919339 0.060594 0.137 Uiso 0.27(2) 1 calc R U P E 2 H60F H 0.824675 0.891474 0.009926 0.137 Uiso 0.27(2) 1 calc R U P E 2 C11A C 1.1369(14) 1.0605(11) 0.1679(4) 0.075(3) Uani 0.65(3) 1 d D U P B 2 H11C H 1.051288 1.080480 0.162628 0.091 Uiso 0.65(3) 1 calc R U P B 2 H11D H 1.131750 0.982537 0.161943 0.091 Uiso 0.65(3) 1 calc R U P B 2 C12A C 1.2153(18) 1.0958(10) 0.1224(5) 0.086(3) Uani 0.65(3) 1 d D U P B 2 H12C H 1.299657 1.072538 0.126265 0.103 Uiso 0.65(3) 1 calc R U P B 2 H12D H 1.175656 1.061632 0.083004 0.103 Uiso 0.65(3) 1 calc R U P B 2 C13A C 1.2257(16) 1.2168(10) 0.1304(5) 0.089(3) Uani 0.65(3) 1 d D U P B 2 H13C H 1.144502 1.237818 0.117338 0.107 Uiso 0.65(3) 1 calc R U P B 2 H13D H 1.288161 1.238234 0.105961 0.107 Uiso 0.65(3) 1 calc R U P B 2 C14A C 1.2646(15) 1.2769(10) 0.1954(5) 0.087(3) Uani 0.65(3) 1 d D U P B 2 H14C H 1.355103 1.275087 0.204558 0.104 Uiso 0.65(3) 1 calc R U P B 2 H14D H 1.248624 1.351913 0.200255 0.104 Uiso 0.65(3) 1 calc R U P B 2 C15A C 1.1930(15) 1.2277(7) 0.2382(6) 0.080(3) Uani 0.65(3) 1 d D U P B 2 H15C H 1.230952 1.260108 0.278109 0.096 Uiso 0.65(3) 1 calc R U P B 2 H15D H 1.105785 1.245154 0.235427 0.096 Uiso 0.65(3) 1 calc R U P B 2 C36A C 0.580(3) 0.4419(18) 0.1030(8) 0.078(3) Uani 0.273(10) 1 d D U P C 2 H36C H 0.503506 0.413220 0.076673 0.094 Uiso 0.273(10) 1 calc R U P C 2 H36D H 0.621530 0.500634 0.089030 0.094 Uiso 0.273(10) 1 calc R U P C 2 C37A C 0.706(3) 0.340(2) 0.0410(9) 0.129(4) Uani 0.273(10) 1 d D U P C 2 H37C H 0.717814 0.407536 0.028815 0.155 Uiso 0.273(10) 1 calc R U P C 2 H37D H 0.644515 0.290447 0.012761 0.155 Uiso 0.273(10) 1 calc R U P C 2 C38A C 0.836(2) 0.290(2) 0.0460(16) 0.137(4) Uani 0.273(10) 1 d D U P C 2 H38C H 0.883835 0.294323 0.012725 0.165 Uiso 0.273(10) 1 calc R U P C 2 H38D H 0.887894 0.324496 0.082474 0.165 Uiso 0.273(10) 1 calc R U P C 2 C39A C 0.787(4) 0.172(2) 0.0451(14) 0.136(4) Uani 0.273(10) 1 d D U P C 2 H39C H 0.721488 0.142773 0.012562 0.163 Uiso 0.273(10) 1 calc R U P C 2 H39D H 0.854740 0.126038 0.043104 0.163 Uiso 0.273(10) 1 calc R U P C 2 C40A C 0.732(3) 0.189(2) 0.1048(13) 0.136(3) Uani 0.273(10) 1 d D U P C 2 H40C H 0.796249 0.227867 0.135726 0.164 Uiso 0.273(10) 1 calc R U P C 2 H40D H 0.707378 0.119315 0.113080 0.164 Uiso 0.273(10) 1 calc R U P C 2 C41A C 0.614(3) 0.2535(13) 0.1045(15) 0.125(4) Uani 0.273(10) 1 d D U P C 2 H41C H 0.553755 0.221521 0.070513 0.150 Uiso 0.273(10) 1 calc R U P C 2 H41D H 0.572415 0.255658 0.140134 0.150 Uiso 0.273(10) 1 calc R U P C 2 C53A C 0.9733(16) 0.6020(12) 0.2881(6) 0.107(3) Uani 0.492(7) 1 d D U P A 2 H53C H 1.037693 0.663121 0.301266 0.128 Uiso 0.492(7) 1 calc R U P A 2 H53D H 0.928511 0.593875 0.321693 0.128 Uiso 0.492(7) 1 calc R U P A 2 C54A C 1.0316(18) 0.5109(14) 0.2688(7) 0.121(3) Uani 0.492(7) 1 d D U P A 2 H54C H 1.008959 0.456404 0.290387 0.145 Uiso 0.492(7) 1 calc R U P A 2 H54D H 1.123271 0.527115 0.273520 0.145 Uiso 0.492(7) 1 calc R U P A 2 C55A C 0.9829(18) 0.4738(13) 0.2053(7) 0.118(3) Uani 0.492(7) 1 d D U P A 2 H55C H 1.052682 0.458666 0.181381 0.141 Uiso 0.492(7) 1 calc R U P A 2 H55D H 0.924892 0.408459 0.199032 0.141 Uiso 0.492(7) 1 calc R U P A 2 C56A C 0.9169(17) 0.5611(12) 0.1894(5) 0.105(3) Uani 0.492(7) 1 d D U P A 2 H56C H 0.972252 0.604262 0.170492 0.126 Uiso 0.492(7) 1 calc R U P A 2 H56D H 0.841751 0.531581 0.162362 0.126 Uiso 0.492(7) 1 calc R U P A 2 C66 C 0.166(3) 0.337(3) 0.4175(14) 0.194(12) Uani 0.5 1 d D U P G -1 H66A H 0.117002 0.330969 0.380219 0.292 Uiso 0.5 1 calc R U P G -1 H66B H 0.143562 0.275204 0.432783 0.292 Uiso 0.5 1 calc R U P G -1 H66C H 0.254732 0.342194 0.412232 0.292 Uiso 0.5 1 calc R U P G -1 C65 C 0.138(2) 0.439(2) 0.4607(11) 0.218(12) Uani 0.5 1 d D U P G -1 H65A H 0.205628 0.460824 0.492485 0.261 Uiso 0.5 1 calc R U P G -1 H65B H 0.129538 0.497150 0.440743 0.261 Uiso 0.5 1 calc R U P G -1 C64 C 0.015(3) 0.411(2) 0.4846(13) 0.242(12) Uani 0.5 1 d D U P G -1 H64A H 0.031225 0.389859 0.521661 0.290 Uiso 0.5 1 calc R U P G -1 H64B H -0.036243 0.351898 0.456818 0.290 Uiso 0.5 1 calc R U P G -1 C63 C -0.054(3) 0.513(3) 0.4938(12) 0.302(15) Uani 0.5 1 d D U P G -1 H63A H -0.008974 0.567974 0.478570 0.363 Uiso 0.5 1 calc R U P G -1 H63B H -0.139711 0.496639 0.473684 0.363 Uiso 0.5 1 calc R U P G -1 C62 C -0.059(3) 0.550(3) 0.5594(12) 0.274(16) Uani 0.5 1 d D U P G -1 H62A H 0.026540 0.557628 0.579477 0.329 Uiso 0.5 1 calc R U P G -1 H62B H -0.110357 0.496328 0.573661 0.329 Uiso 0.5 1 calc R U P G -1 C61 C -0.115(4) 0.657(3) 0.572(2) 0.31(3) Uani 0.5 1 d D U P G -1 H61A H -0.203536 0.644943 0.576821 0.461 Uiso 0.5 1 calc R U P G -1 H61B H -0.104252 0.691986 0.540418 0.461 Uiso 0.5 1 calc R U P G -1 H61C H -0.071724 0.702323 0.608253 0.461 Uiso 0.5 1 calc R U P G -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 Dy1 0.04656(11) 0.04095(10) 0.03921(10) 0.00963(7) 0.00528(7) 0.01000(7) O1 0.083(2) 0.066(2) 0.095(3) 0.0338(19) 0.030(2) 0.0415(18) C53 0.104(6) 0.094(5) 0.126(5) 0.059(5) 0.039(5) 0.041(5) C54 0.114(6) 0.109(5) 0.140(5) 0.057(5) 0.023(5) 0.036(5) C55 0.111(5) 0.114(5) 0.134(5) 0.051(5) 0.023(5) 0.036(4) C56 0.108(5) 0.095(5) 0.126(5) 0.043(5) 0.037(5) 0.040(4) N1 0.048(2) 0.061(2) 0.0418(19) 0.0157(16) 0.0073(16) -0.0093(17) N2 0.055(2) 0.076(2) 0.072(2) 0.040(2) 0.0122(19) -0.0010(19) C11 0.073(6) 0.092(5) 0.075(5) 0.048(5) 0.014(5) -0.002(5) C12 0.080(6) 0.103(5) 0.083(5) 0.051(4) 0.013(5) 0.004(5) C13 0.082(6) 0.102(5) 0.096(5) 0.059(4) 0.013(5) 0.000(5) C14 0.075(6) 0.095(5) 0.102(5) 0.056(4) 0.011(5) -0.010(5) C15 0.065(6) 0.087(5) 0.097(5) 0.043(5) 0.008(5) -0.009(5) N3 0.058(2) 0.0401(18) 0.0446(19) 0.0120(15) 0.0191(17) 0.0012(16) N4 0.059(2) 0.0370(18) 0.066(2) 0.0025(16) 0.0118(19) 0.0018(16) N5 0.131(4) 0.070(3) 0.103(3) 0.017(2) 0.056(3) 0.040(3) C35 0.076(3) 0.037(2) 0.073(3) 0.006(2) 0.021(2) 0.002(2) C36 0.098(5) 0.049(4) 0.091(4) 0.017(3) 0.044(4) 0.017(4) C37 0.150(6) 0.117(5) 0.150(6) 0.014(5) 0.065(5) 0.061(5) C38 0.170(6) 0.116(5) 0.157(5) 0.019(5) 0.058(5) 0.068(5) C39 0.183(7) 0.099(5) 0.147(6) 0.007(5) 0.046(6) 0.074(5) C40 0.177(7) 0.081(4) 0.146(6) 0.009(5) 0.035(5) 0.059(5) C41 0.156(6) 0.072(4) 0.131(6) 0.012(4) 0.030(5) 0.054(4) N6 0.0481(19) 0.0337(16) 0.0508(19) 0.0041(14) 0.0104(15) 0.0108(14) C43 0.047(2) 0.031(2) 0.052(2) 0.008(2) 0.008(2) 0.009(2) C44 0.095(4) 0.048(3) 0.061(3) 0.005(2) 0.006(3) 0.012(3) C45 0.061(3) 0.047(3) 0.093(4) 0.002(3) 0.021(3) 0.000(3) C46 0.064(3) 0.040(3) 0.078(3) 0.005(3) -0.003(3) 0.015(2) C47 0.105(4) 0.064(3) 0.075(3) 0.005(3) 0.000(3) 0.023(3) C48 0.090(4) 0.063(4) 0.102(4) 0.003(4) -0.008(4) 0.005(3) C49 0.074(4) 0.064(3) 0.104(4) 0.003(3) 0.013(3) 0.001(3) C50 0.082(4) 0.055(3) 0.100(4) 0.019(3) 0.020(4) 0.005(3) C51 0.069(3) 0.048(3) 0.083(4) 0.014(3) 0.009(3) 0.016(3) C52 0.085(4) 0.059(3) 0.080(4) 0.001(3) 0.011(4) 0.017(3) C1 0.053(2) 0.052(2) 0.042(2) 0.0124(19) 0.0048(19) -0.0035(19) C2 0.054(2) 0.050(2) 0.038(2) 0.0124(18) 0.0095(18) 0.0019(19) C3 0.058(3) 0.048(2) 0.042(2) 0.0101(18) 0.0071(19) 0.008(2) C4 0.083(4) 0.063(3) 0.043(2) 0.013(2) 0.003(2) 0.014(3) C5 0.088(4) 0.076(4) 0.051(3) 0.003(3) -0.017(3) 0.019(3) C6 0.063(3) 0.068(3) 0.074(4) 0.003(3) -0.013(3) 0.006(3) C7 0.049(3) 0.063(3) 0.066(3) 0.008(2) 0.001(2) -0.001(2) C8 0.054(3) 0.045(2) 0.048(2) 0.0064(18) 0.0031(19) 0.0061(19) C9 0.053(3) 0.067(3) 0.047(2) 0.019(2) 0.014(2) -0.002(2) C10 0.054(3) 0.070(3) 0.069(3) 0.028(3) 0.019(2) 0.002(2) C16 0.059(3) 0.047(2) 0.039(2) 0.0129(18) 0.0144(19) 0.002(2) C17 0.063(2) 0.0384(19) 0.050(2) 0.0120(17) 0.0177(19) -0.0001(18) C27 0.056(3) 0.036(2) 0.062(3) 0.0015(19) 0.007(2) 0.0005(19) C28 0.049(2) 0.041(2) 0.055(3) 0.0011(19) 0.009(2) 0.0006(18) C29 0.049(2) 0.053(3) 0.054(3) 0.001(2) 0.009(2) 0.003(2) C30 0.064(3) 0.075(3) 0.067(3) 0.001(3) 0.005(3) 0.011(3) C31 0.061(3) 0.117(5) 0.076(4) 0.005(4) 0.001(3) 0.012(3) C32 0.064(4) 0.098(5) 0.076(4) -0.011(3) 0.000(3) -0.010(3) C33 0.065(3) 0.064(3) 0.074(3) -0.009(3) 0.014(3) -0.013(3) C34 0.051(3) 0.052(3) 0.056(3) -0.001(2) 0.012(2) -0.003(2) C42 0.047(2) 0.039(2) 0.053(2) 0.0057(18) 0.0066(19) 0.0081(18) C57 0.088(3) 0.065(3) 0.043(2) 0.024(2) 0.020(2) 0.023(2) Si1 0.080(2) 0.0581(14) 0.0402(13) 0.0122(11) 0.0037(12) 0.0076(13) C58 0.124(9) 0.080(5) 0.072(5) 0.008(4) 0.006(5) -0.008(6) C59 0.109(6) 0.109(8) 0.068(6) 0.018(6) -0.004(5) 0.020(6) C60 0.121(7) 0.090(7) 0.052(5) 0.026(5) -0.006(5) -0.026(6) C18 0.059(4) 0.045(4) 0.059(6) 0.014(4) 0.016(5) 0.003(3) C19 0.075(5) 0.039(3) 0.058(6) 0.003(5) 0.014(5) -0.006(4) C20 0.075(5) 0.052(5) 0.052(4) 0.009(4) 0.019(4) -0.011(4) C21 0.064(4) 0.053(4) 0.064(5) 0.004(4) 0.013(4) 0.004(3) C22 0.070(4) 0.058(5) 0.066(5) 0.001(4) 0.014(4) -0.013(4) C23 0.082(4) 0.048(3) 0.063(5) 0.008(4) 0.014(4) -0.012(3) C24 0.084(4) 0.050(4) 0.064(6) 0.013(4) 0.015(5) -0.011(4) C25 0.079(4) 0.057(4) 0.056(5) 0.012(4) 0.020(4) -0.014(4) C26 0.068(5) 0.063(4) 0.058(5) 0.008(4) 0.021(4) -0.008(4) C18A 0.060(5) 0.044(5) 0.060(6) 0.012(5) 0.017(5) 0.004(4) C19A 0.075(5) 0.043(4) 0.059(6) 0.008(6) 0.016(5) -0.003(4) C20A 0.073(6) 0.050(6) 0.051(5) 0.013(5) 0.021(5) -0.013(5) C21A 0.065(4) 0.054(4) 0.064(5) 0.006(4) 0.015(4) 0.002(4) C22A 0.071(4) 0.053(5) 0.071(6) 0.000(5) 0.017(5) -0.010(4) C23A 0.079(4) 0.048(4) 0.062(6) 0.005(5) 0.011(5) -0.010(3) C24A 0.081(5) 0.051(5) 0.057(6) 0.011(5) 0.015(5) -0.013(4) C25A 0.077(5) 0.054(5) 0.056(5) 0.011(4) 0.018(4) -0.014(4) C26A 0.070(5) 0.060(5) 0.062(6) 0.004(5) 0.022(5) -0.006(4) C43A 0.061(4) 0.038(4) 0.066(4) 0.005(4) 0.007(4) 0.009(4) C44A 0.072(4) 0.049(4) 0.079(4) 0.000(4) 0.009(4) 0.012(4) C45A 0.081(4) 0.048(4) 0.078(4) 0.005(4) -0.002(4) 0.008(4) C46A 0.072(4) 0.048(4) 0.080(4) 0.006(4) 0.010(4) 0.001(4) C47A 0.076(4) 0.054(4) 0.085(5) 0.004(5) 0.005(5) 0.013(4) C48A 0.093(5) 0.062(5) 0.084(5) 0.003(5) 0.005(5) 0.017(5) C49A 0.087(5) 0.060(4) 0.083(4) 0.009(4) 0.005(4) 0.007(4) C50A 0.080(5) 0.061(5) 0.092(5) 0.005(5) 0.010(5) 0.004(5) C51A 0.076(5) 0.054(4) 0.092(5) 0.012(4) 0.014(5) 0.002(4) C52A 0.077(6) 0.055(5) 0.093(6) 0.016(5) 0.007(6) 0.010(5) Si1A 0.111(6) 0.073(4) 0.048(4) 0.026(3) 0.014(4) 0.000(4) C58A 0.119(11) 0.083(9) 0.069(9) 0.012(8) 0.007(10) 0.006(10) C59A 0.121(12) 0.088(13) 0.062(12) 0.014(11) 0.000(10) 0.024(11) C60A 0.120(11) 0.090(11) 0.058(10) 0.015(9) 0.001(9) -0.009(10) C11A 0.077(5) 0.087(4) 0.074(4) 0.042(4) 0.011(4) 0.006(4) C12A 0.086(6) 0.107(5) 0.080(4) 0.053(4) 0.013(4) 0.006(5) C13A 0.081(5) 0.105(5) 0.098(4) 0.062(4) 0.012(4) 0.001(4) C14A 0.074(5) 0.093(4) 0.106(4) 0.054(4) 0.011(4) -0.006(4) C15A 0.067(5) 0.083(4) 0.098(4) 0.043(4) 0.011(4) -0.011(4) C36A 0.102(6) 0.050(6) 0.089(6) 0.017(5) 0.042(6) 0.014(6) C37A 0.156(7) 0.106(6) 0.138(6) 0.019(6) 0.062(6) 0.062(6) C38A 0.165(7) 0.108(7) 0.151(7) 0.019(6) 0.062(6) 0.066(6) C39A 0.170(7) 0.097(6) 0.150(7) 0.012(6) 0.054(6) 0.071(6) C40A 0.174(7) 0.095(6) 0.148(6) 0.016(6) 0.047(6) 0.066(6) C41A 0.164(7) 0.083(6) 0.135(6) 0.015(6) 0.042(6) 0.053(6) C53A 0.111(5) 0.096(5) 0.131(5) 0.053(4) 0.011(5) 0.039(4) C54A 0.117(6) 0.120(6) 0.140(6) 0.051(5) 0.016(5) 0.035(5) C55A 0.122(6) 0.110(6) 0.132(6) 0.038(5) 0.022(5) 0.041(5) C56A 0.111(6) 0.098(5) 0.117(6) 0.029(5) 0.023(5) 0.045(5) C66 0.12(2) 0.28(3) 0.142(19) -0.006(17) -0.028(15) -0.052(18) C65 0.18(2) 0.27(3) 0.15(2) -0.012(16) -0.041(15) -0.06(2) C64 0.17(2) 0.32(3) 0.16(2) -0.046(19) -0.031(14) -0.048(19) C63 0.20(3) 0.35(3) 0.30(3) -0.02(3) -0.04(2) -0.02(2) C62 0.16(3) 0.30(3) 0.30(3) -0.03(3) -0.01(3) -0.04(2) C61 0.12(3) 0.35(4) 0.37(5) -0.04(3) -0.09(3) 0.00(3) _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 Dy1 O1 2.419(3) . ? Dy1 N3 2.607(3) . ? Dy1 N6 2.470(3) . ? Dy1 C1 2.507(4) . ? Dy1 C27 2.491(4) . ? Dy1 C57 2.419(4) . ? O1 C53 1.415(10) . ? O1 C56 1.462(11) . ? O1 C53A 1.479(11) . ? O1 C56A 1.412(11) . ? C53 H53A 0.9700 . ? C53 H53B 0.9700 . ? C53 C54 1.423(12) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C54 C55 1.497(13) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C55 C56 1.420(12) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? N1 C1 1.378(5) . ? N1 C8 1.389(5) . ? N1 C9 1.456(5) . ? N2 C11 1.466(13) . ? N2 C15 1.457(13) . ? N2 C10 1.458(6) . ? N2 C11A 1.454(9) . ? N2 C15A 1.464(10) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.532(13) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C13 1.540(14) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.547(14) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 C15 1.547(13) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? N3 C16 1.283(5) . ? N3 C17 1.488(5) . ? N4 C35 1.452(6) . ? N4 C27 1.377(5) . ? N4 C34 1.390(6) . ? N5 C36 1.459(8) . ? N5 C37 1.443(9) . ? N5 C41 1.418(10) . ? N5 C36A 1.455(14) . ? N5 C37A 1.498(14) . ? N5 C41A 1.405(14) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C35 H35C 0.9700 . ? C35 H35D 0.9700 . ? C35 C36 1.519(8) . ? C35 C36A 1.516(16) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C37 C38 1.588(11) . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C38 C39 1.500(12) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C39 C40 1.471(11) . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C40 C41 1.553(10) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? N6 C43 1.480(6) . ? N6 C42 1.288(5) . ? N6 C43A 1.483(13) . ? C43 C44 1.513(10) . ? C43 C45 1.511(9) . ? C43 C46 1.531(9) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C44 C47 1.577(10) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C45 C49 1.597(10) . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C46 C51 1.570(9) . ? C47 H47 0.9800 . ? C47 C48 1.504(13) . ? C47 C52 1.508(11) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C48 C49 1.441(13) . ? C49 H49 0.9800 . ? C49 C50 1.489(12) . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? C50 C51 1.509(11) . ? C51 H51 0.9800 . ? C51 C52 1.499(11) . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C1 C2 1.409(5) . ? C2 C3 1.438(6) . ? C2 C16 1.431(6) . ? C3 C4 1.395(6) . ? C3 C8 1.402(6) . ? C4 H4 0.9300 . ? C4 C5 1.374(8) . ? C5 H5 0.9300 . ? C5 C6 1.380(8) . ? C6 H6 0.9300 . ? C6 C7 1.367(7) . ? C7 H7 0.9300 . ? C7 C8 1.389(6) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.512(7) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C16 H16 0.9300 . ? C17 C18 1.49(2) . ? C17 C19 1.57(3) . ? C17 C20 1.52(3) . ? C17 C18A 1.56(3) . ? C17 C19A 1.48(4) . ? C17 C20A 1.58(4) . ? C27 C28 1.401(6) . ? C28 C29 1.436(6) . ? C28 C42 1.437(6) . ? C29 C30 1.389(7) . ? C29 C34 1.408(6) . ? C30 H30 0.9300 . ? C30 C31 1.384(8) . ? C31 H31 0.9300 . ? C31 C32 1.387(9) . ? C32 H32 0.9300 . ? C32 C33 1.359(8) . ? C33 H33 0.9300 . ? C33 C34 1.393(6) . ? C42 H42 0.9300 . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C57 H57C 0.9700 . ? C57 H57D 0.9700 . ? C57 Si1 1.805(6) . ? C57 Si1A 1.858(12) . ? Si1 C58 1.843(8) . ? Si1 C59 1.864(9) . ? Si1 C60 1.864(8) . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C18 C21 1.53(2) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 C23 1.52(3) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 C25 1.54(2) . ? C21 H21 0.9800 . ? C21 C22 1.513(13) . ? C21 C26 1.532(15) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 C23 1.55(3) . ? C23 H23 0.9800 . ? C23 C24 1.519(16) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C24 C25 1.531(15) . ? C25 H25 0.9800 . ? C25 C26 1.39(3) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C18A H18C 0.9700 . ? C18A H18D 0.9700 . ? C18A C21A 1.57(3) . ? C19A H19C 0.9700 . ? C19A H19D 0.9700 . ? C19A C23A 1.58(4) . ? C20A H20C 0.9700 . ? C20A H20D 0.9700 . ? C20A C25A 1.56(4) . ? C21A H21A 0.9800 . ? C21A C22A 1.530(19) . ? C21A C26A 1.50(2) . ? C22A H22C 0.9700 . ? C22A H22D 0.9700 . ? C22A C23A 1.56(4) . ? C23A H23A 0.9800 . ? C23A C24A 1.51(2) . ? C24A H24C 0.9700 . ? C24A H24D 0.9700 . ? C24A C25A 1.49(2) . ? C25A H25A 0.9800 . ? C25A C26A 1.77(4) . ? C26A H26C 0.9700 . ? C26A H26D 0.9700 . ? C43A C44A 1.490(18) . ? C43A C45A 1.519(18) . ? C43A C46A 1.526(18) . ? C44A H44C 0.9700 . ? C44A H44D 0.9700 . ? C44A C47A 1.591(18) . ? C45A H45C 0.9700 . ? C45A H45D 0.9700 . ? C45A C49A 1.638(18) . ? C46A H46C 0.9700 . ? C46A H46D 0.9700 . ? C46A C51A 1.574(17) . ? C47A H47A 0.9800 . ? C47A C48A 1.51(2) . ? C47A C52A 1.494(19) . ? C48A H48C 0.9700 . ? C48A H48D 0.9700 . ? C48A C49A 1.42(2) . ? C49A H49A 0.9800 . ? C49A C50A 1.51(2) . ? C50A H50C 0.9700 . ? C50A H50D 0.9700 . ? C50A C51A 1.509(19) . ? C51A H51A 0.9800 . ? C51A C52A 1.517(19) . ? C52A H52C 0.9700 . ? C52A H52D 0.9700 . ? Si1A C58A 1.843(13) . ? Si1A C59A 1.843(13) . ? Si1A C60A 1.857(13) . ? C58A H58D 0.9600 . ? C58A H58E 0.9600 . ? C58A H58F 0.9600 . ? C59A H59D 0.9600 . ? C59A H59E 0.9600 . ? C59A H59F 0.9600 . ? C60A H60D 0.9600 . ? C60A H60E 0.9600 . ? C60A H60F 0.9600 . ? C11A H11C 0.9700 . ? C11A H11D 0.9700 . ? C11A C12A 1.522(10) . ? C12A H12C 0.9700 . ? C12A H12D 0.9700 . ? C12A C13A 1.508(10) . ? C13A H13C 0.9700 . ? C13A H13D 0.9700 . ? C13A C14A 1.546(11) . ? C14A H14C 0.9700 . ? C14A H14D 0.9700 . ? C14A C15A 1.515(10) . ? C15A H15C 0.9700 . ? C15A H15D 0.9700 . ? C36A H36C 0.9700 . ? C36A H36D 0.9700 . ? C37A H37C 0.9700 . ? C37A H37D 0.9700 . ? C37A C38A 1.569(15) . ? C38A H38C 0.9700 . ? C38A H38D 0.9700 . ? C38A C39A 1.545(15) . ? C39A H39C 0.9700 . ? C39A H39D 0.9700 . ? C39A C40A 1.532(15) . ? C40A H40C 0.9700 . ? C40A H40D 0.9700 . ? C40A C41A 1.551(15) . ? C41A H41C 0.9700 . ? C41A H41D 0.9700 . ? C53A H53C 0.9700 . ? C53A H53D 0.9700 . ? C53A C54A 1.367(12) . ? C54A H54C 0.9700 . ? C54A H54D 0.9700 . ? C54A C55A 1.488(13) . ? C55A H55C 0.9700 . ? C55A H55D 0.9700 . ? C55A C56A 1.463(12) . ? C56A H56C 0.9700 . ? C56A H56D 0.9700 . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C66 H66C 0.9600 . ? C66 C65 1.520(13) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C65 C64 1.504(13) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C64 C63 1.524(14) . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C63 C62 1.506(14) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C62 C61 1.521(13) . ? C61 H61A 0.9600 . ? C61 H61B 0.9600 . ? C61 H61C 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 Dy1 N3 85.59(12) . . ? O1 Dy1 N6 168.55(12) . . ? O1 Dy1 C1 83.37(14) . . ? O1 Dy1 C27 96.08(14) . . ? N6 Dy1 N3 92.75(11) . . ? N6 Dy1 C1 106.69(13) . . ? N6 Dy1 C27 72.84(13) . . ? C1 Dy1 N3 69.60(12) . . ? C27 Dy1 N3 96.81(14) . . ? C27 Dy1 C1 166.41(14) . . ? C57 Dy1 O1 92.26(14) . . ? C57 Dy1 N3 164.40(15) . . ? C57 Dy1 N6 92.30(14) . . ? C57 Dy1 C1 94.81(16) . . ? C57 Dy1 C27 98.78(17) . . ? C53 O1 Dy1 130.3(5) . . ? C53 O1 C56 106.4(7) . . ? C56 O1 Dy1 118.3(5) . . ? C53A O1 Dy1 126.6(6) . . ? C56A O1 Dy1 125.8(5) . . ? C56A O1 C53A 103.1(8) . . ? O1 C53 H53A 109.5 . . ? O1 C53 H53B 109.5 . . ? O1 C53 C54 110.6(9) . . ? H53A C53 H53B 108.1 . . ? C54 C53 H53A 109.5 . . ? C54 C53 H53B 109.5 . . ? C53 C54 H54A 111.3 . . ? C53 C54 H54B 111.3 . . ? C53 C54 C55 102.2(10) . . ? H54A C54 H54B 109.2 . . ? C55 C54 H54A 111.3 . . ? C55 C54 H54B 111.3 . . ? C54 C55 H55A 110.0 . . ? C54 C55 H55B 110.0 . . ? H55A C55 H55B 108.3 . . ? C56 C55 C54 108.6(11) . . ? C56 C55 H55A 110.0 . . ? C56 C55 H55B 110.0 . . ? O1 C56 H56A 110.4 . . ? O1 C56 H56B 110.4 . . ? C55 C56 O1 106.8(9) . . ? C55 C56 H56A 110.4 . . ? C55 C56 H56B 110.4 . . ? H56A C56 H56B 108.6 . . ? C1 N1 C8 111.8(3) . . ? C1 N1 C9 125.1(4) . . ? C8 N1 C9 123.1(4) . . ? C15 N2 C11 110.0(13) . . ? C15 N2 C10 112.8(10) . . ? C10 N2 C11 105.6(9) . . ? C10 N2 C15A 108.6(6) . . ? C11A N2 C10 113.9(6) . . ? C11A N2 C15A 109.6(7) . . ? N2 C11 H11A 109.4 . . ? N2 C11 H11B 109.4 . . ? N2 C11 C12 111.1(13) . . ? H11A C11 H11B 108.0 . . ? C12 C11 H11A 109.4 . . ? C12 C11 H11B 109.4 . . ? C11 C12 H12A 110.1 . . ? C11 C12 H12B 110.1 . . ? C11 C12 C13 108.1(14) . . ? H12A C12 H12B 108.4 . . ? C13 C12 H12A 110.1 . . ? C13 C12 H12B 110.1 . . ? C12 C13 H13A 110.8 . . ? C12 C13 H13B 110.8 . . ? C12 C13 C14 104.5(15) . . ? H13A C13 H13B 108.9 . . ? C14 C13 H13A 110.8 . . ? C14 C13 H13B 110.8 . . ? C13 C14 H14A 111.0 . . ? C13 C14 H14B 111.0 . . ? H14A C14 H14B 109.0 . . ? C15 C14 C13 103.7(15) . . ? C15 C14 H14A 111.0 . . ? C15 C14 H14B 111.0 . . ? N2 C15 C14 108.6(14) . . ? N2 C15 H15A 110.0 . . ? N2 C15 H15B 110.0 . . ? C14 C15 H15A 110.0 . . ? C14 C15 H15B 110.0 . . ? H15A C15 H15B 108.4 . . ? C16 N3 Dy1 111.8(3) . . ? C16 N3 C17 120.7(3) . . ? C17 N3 Dy1 127.5(3) . . ? C27 N4 C35 124.6(4) . . ? C27 N4 C34 112.1(4) . . ? C34 N4 C35 123.2(4) . . ? C37 N5 C36 110.2(6) . . ? C41 N5 C36 111.0(7) . . ? C41 N5 C37 113.1(8) . . ? C36A N5 C37A 103.3(11) . . ? C41A N5 C36A 119.4(15) . . ? C41A N5 C37A 102.7(16) . . ? N4 C35 H35A 109.6 . . ? N4 C35 H35B 109.6 . . ? N4 C35 H35C 109.0 . . ? N4 C35 H35D 109.0 . . ? N4 C35 C36 110.3(4) . . ? N4 C35 C36A 113.1(7) . . ? H35A C35 H35B 108.1 . . ? H35C C35 H35D 107.8 . . ? C36 C35 H35A 109.6 . . ? C36 C35 H35B 109.6 . . ? C36A C35 H35C 109.0 . . ? C36A C35 H35D 109.0 . . ? N5 C36 C35 111.0(6) . . ? N5 C36 H36A 109.4 . . ? N5 C36 H36B 109.4 . . ? C35 C36 H36A 109.4 . . ? C35 C36 H36B 109.4 . . ? H36A C36 H36B 108.0 . . ? N5 C37 H37A 109.9 . . ? N5 C37 H37B 109.9 . . ? N5 C37 C38 109.0(9) . . ? H37A C37 H37B 108.3 . . ? C38 C37 H37A 109.9 . . ? C38 C37 H37B 109.9 . . ? C37 C38 H38A 109.4 . . ? C37 C38 H38B 109.4 . . ? H38A C38 H38B 108.0 . . ? C39 C38 C37 111.4(10) . . ? C39 C38 H38A 109.4 . . ? C39 C38 H38B 109.4 . . ? C38 C39 H39A 109.9 . . ? C38 C39 H39B 109.9 . . ? H39A C39 H39B 108.3 . . ? C40 C39 C38 108.8(10) . . ? C40 C39 H39A 109.9 . . ? C40 C39 H39B 109.9 . . ? C39 C40 H40A 110.5 . . ? C39 C40 H40B 110.5 . . ? C39 C40 C41 106.3(9) . . ? H40A C40 H40B 108.7 . . ? C41 C40 H40A 110.5 . . ? C41 C40 H40B 110.5 . . ? N5 C41 C40 113.3(9) . . ? N5 C41 H41A 108.9 . . ? N5 C41 H41B 108.9 . . ? C40 C41 H41A 108.9 . . ? C40 C41 H41B 108.9 . . ? H41A C41 H41B 107.7 . . ? C43 N6 Dy1 129.0(4) . . ? C42 N6 Dy1 111.0(3) . . ? C42 N6 C43 119.8(4) . . ? C42 N6 C43A 122.5(9) . . ? C43A N6 Dy1 126.2(9) . . ? N6 C43 C44 106.9(5) . . ? N6 C43 C45 107.2(5) . . ? N6 C43 C46 116.2(5) . . ? C44 C43 C46 107.9(6) . . ? C45 C43 C44 110.3(6) . . ? C45 C43 C46 108.3(6) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? C43 C44 C47 110.6(6) . . ? H44A C44 H44B 108.1 . . ? C47 C44 H44A 109.5 . . ? C47 C44 H44B 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? C43 C45 C49 110.8(6) . . ? H45A C45 H45B 108.1 . . ? C49 C45 H45A 109.5 . . ? C49 C45 H45B 109.5 . . ? C43 C46 H46A 109.6 . . ? C43 C46 H46B 109.6 . . ? C43 C46 C51 110.3(5) . . ? H46A C46 H46B 108.1 . . ? C51 C46 H46A 109.6 . . ? C51 C46 H46B 109.6 . . ? C44 C47 H47 111.4 . . ? C48 C47 C44 105.2(7) . . ? C48 C47 H47 111.4 . . ? C48 C47 C52 112.1(8) . . ? C52 C47 C44 105.2(7) . . ? C52 C47 H47 111.4 . . ? C47 C48 H48A 108.5 . . ? C47 C48 H48B 108.5 . . ? H48A C48 H48B 107.5 . . ? C49 C48 C47 115.1(8) . . ? C49 C48 H48A 108.5 . . ? C49 C48 H48B 108.5 . . ? C45 C49 H49 111.1 . . ? C48 C49 C45 105.4(7) . . ? C48 C49 H49 111.1 . . ? C48 C49 C50 112.7(8) . . ? C50 C49 C45 105.3(8) . . ? C50 C49 H49 111.1 . . ? C49 C50 H50A 109.0 . . ? C49 C50 H50B 109.0 . . ? C49 C50 C51 112.7(7) . . ? H50A C50 H50B 107.8 . . ? C51 C50 H50A 109.0 . . ? C51 C50 H50B 109.0 . . ? C46 C51 H51 110.7 . . ? C50 C51 C46 107.8(6) . . ? C50 C51 H51 110.7 . . ? C52 C51 C46 105.5(7) . . ? C52 C51 C50 111.5(7) . . ? C52 C51 H51 110.7 . . ? C47 C52 H52A 109.2 . . ? C47 C52 H52B 109.2 . . ? C51 C52 C47 112.3(7) . . ? C51 C52 H52A 109.2 . . ? C51 C52 H52B 109.2 . . ? H52A C52 H52B 107.9 . . ? N1 C1 Dy1 143.1(3) . . ? N1 C1 C2 105.1(4) . . ? C2 C1 Dy1 111.5(3) . . ? C1 C2 C3 109.8(4) . . ? C1 C2 C16 122.9(4) . . ? C16 C2 C3 127.2(4) . . ? C4 C3 C2 136.6(4) . . ? C4 C3 C8 117.8(4) . . ? C8 C3 C2 105.5(4) . . ? C3 C4 H4 120.4 . . ? C5 C4 C3 119.2(5) . . ? C5 C4 H4 120.4 . . ? C4 C5 H5 119.2 . . ? C4 C5 C6 121.6(5) . . ? C6 C5 H5 119.2 . . ? C5 C6 H6 119.4 . . ? C7 C6 C5 121.2(5) . . ? C7 C6 H6 119.4 . . ? C6 C7 H7 121.3 . . ? C6 C7 C8 117.3(5) . . ? C8 C7 H7 121.3 . . ? N1 C8 C3 107.8(4) . . ? N1 C8 C7 129.3(4) . . ? C7 C8 C3 122.9(4) . . ? N1 C9 H9A 109.4 . . ? N1 C9 H9B 109.4 . . ? N1 C9 C10 111.2(4) . . ? H9A C9 H9B 108.0 . . ? C10 C9 H9A 109.4 . . ? C10 C9 H9B 109.4 . . ? N2 C10 C9 113.3(4) . . ? N2 C10 H10A 108.9 . . ? N2 C10 H10B 108.9 . . ? C9 C10 H10A 108.9 . . ? C9 C10 H10B 108.9 . . ? H10A C10 H10B 107.7 . . ? N3 C16 C2 124.1(4) . . ? N3 C16 H16 117.9 . . ? C2 C16 H16 117.9 . . ? N3 C17 C18 108.8(8) . . ? N3 C17 C19 106.2(11) . . ? N3 C17 C20 118.3(9) . . ? N3 C17 C18A 107.6(10) . . ? N3 C17 C20A 110.6(12) . . ? C18 C17 C19 112.6(13) . . ? C18 C17 C20 104.0(13) . . ? C20 C17 C19 107.2(12) . . ? C18A C17 C20A 116.0(17) . . ? C19A C17 N3 109.1(17) . . ? C19A C17 C18A 107.3(19) . . ? C19A C17 C20A 106.1(18) . . ? N4 C27 Dy1 147.2(3) . . ? N4 C27 C28 105.0(4) . . ? C28 C27 Dy1 106.5(3) . . ? C27 C28 C29 110.3(4) . . ? C27 C28 C42 124.3(4) . . ? C29 C28 C42 125.5(4) . . ? C30 C29 C28 135.8(5) . . ? C30 C29 C34 118.8(4) . . ? C34 C29 C28 105.4(4) . . ? C29 C30 H30 120.6 . . ? C31 C30 C29 118.9(5) . . ? C31 C30 H30 120.6 . . ? C30 C31 H31 119.4 . . ? C30 C31 C32 121.2(6) . . ? C32 C31 H31 119.4 . . ? C31 C32 H32 119.4 . . ? C33 C32 C31 121.2(5) . . ? C33 C32 H32 119.4 . . ? C32 C33 H33 120.9 . . ? C32 C33 C34 118.2(5) . . ? C34 C33 H33 120.9 . . ? N4 C34 C29 107.3(4) . . ? N4 C34 C33 131.1(5) . . ? C33 C34 C29 121.6(5) . . ? N6 C42 C28 123.9(4) . . ? N6 C42 H42 118.1 . . ? C28 C42 H42 118.1 . . ? Dy1 C57 H57A 102.5 . . ? Dy1 C57 H57B 102.5 . . ? Dy1 C57 H57C 105.1 . . ? Dy1 C57 H57D 105.1 . . ? H57A C57 H57B 104.9 . . ? H57C C57 H57D 105.9 . . ? Si1 C57 Dy1 138.5(3) . . ? Si1 C57 H57A 102.5 . . ? Si1 C57 H57B 102.5 . . ? Si1A C57 Dy1 128.8(6) . . ? Si1A C57 H57C 105.1 . . ? Si1A C57 H57D 105.1 . . ? C57 Si1 C58 111.3(4) . . ? C57 Si1 C59 110.7(4) . . ? C57 Si1 C60 113.6(4) . . ? C58 Si1 C59 108.9(5) . . ? C58 Si1 C60 105.1(5) . . ? C60 Si1 C59 106.9(6) . . ? Si1 C58 H58A 109.5 . . ? Si1 C58 H58B 109.5 . . ? Si1 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? Si1 C59 H59A 109.5 . . ? Si1 C59 H59B 109.5 . . ? Si1 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? Si1 C60 H60A 109.5 . . ? Si1 C60 H60B 109.5 . . ? Si1 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C17 C18 H18A 109.4 . . ? C17 C18 H18B 109.4 . . ? C17 C18 C21 111.3(11) . . ? H18A C18 H18B 108.0 . . ? C21 C18 H18A 109.4 . . ? C21 C18 H18B 109.4 . . ? C17 C19 H19A 109.6 . . ? C17 C19 H19B 109.6 . . ? H19A C19 H19B 108.1 . . ? C23 C19 C17 110.4(17) . . ? C23 C19 H19A 109.6 . . ? C23 C19 H19B 109.6 . . ? C17 C20 H20A 109.6 . . ? C17 C20 H20B 109.6 . . ? C17 C20 C25 110.5(15) . . ? H20A C20 H20B 108.1 . . ? C25 C20 H20A 109.6 . . ? C25 C20 H20B 109.6 . . ? C18 C21 H21 110.2 . . ? C18 C21 C26 107.5(9) . . ? C22 C21 C18 108.3(9) . . ? C22 C21 H21 110.2 . . ? C22 C21 C26 110.4(10) . . ? C26 C21 H21 110.2 . . ? C21 C22 H22A 108.4 . . ? C21 C22 H22B 108.4 . . ? C21 C22 C23 115.6(13) . . ? H22A C22 H22B 107.4 . . ? C23 C22 H22A 108.4 . . ? C23 C22 H22B 108.4 . . ? C19 C23 C22 110.0(15) . . ? C19 C23 H23 111.8 . . ? C22 C23 H23 111.8 . . ? C24 C23 C19 109.4(12) . . ? C24 C23 C22 101.5(14) . . ? C24 C23 H23 111.8 . . ? C23 C24 H24A 110.0 . . ? C23 C24 H24B 110.0 . . ? C23 C24 C25 108.4(12) . . ? H24A C24 H24B 108.4 . . ? C25 C24 H24A 110.0 . . ? C25 C24 H24B 110.0 . . ? C20 C25 H25 106.2 . . ? C24 C25 C20 108.2(12) . . ? C24 C25 H25 106.2 . . ? C26 C25 C20 106.1(15) . . ? C26 C25 C24 122.9(15) . . ? C26 C25 H25 106.2 . . ? C21 C26 H26A 110.9 . . ? C21 C26 H26B 110.9 . . ? C25 C26 C21 104.4(12) . . ? C25 C26 H26A 110.9 . . ? C25 C26 H26B 110.9 . . ? H26A C26 H26B 108.9 . . ? C17 C18A H18C 109.7 . . ? C17 C18A H18D 109.7 . . ? C17 C18A C21A 109.8(16) . . ? H18C C18A H18D 108.2 . . ? C21A C18A H18C 109.7 . . ? C21A C18A H18D 109.7 . . ? C17 C19A H19C 109.5 . . ? C17 C19A H19D 109.5 . . ? C17 C19A C23A 111(2) . . ? H19C C19A H19D 108.1 . . ? C23A C19A H19C 109.5 . . ? C23A C19A H19D 109.5 . . ? C17 C20A H20C 109.8 . . ? C17 C20A H20D 109.8 . . ? H20C C20A H20D 108.3 . . ? C25A C20A C17 109(2) . . ? C25A C20A H20C 109.8 . . ? C25A C20A H20D 109.8 . . ? C18A C21A H21A 109.6 . . ? C22A C21A C18A 109.2(14) . . ? C22A C21A H21A 109.6 . . ? C26A C21A C18A 107.5(13) . . ? C26A C21A H21A 109.6 . . ? C26A C21A C22A 111.2(15) . . ? C21A C22A H22C 111.5 . . ? C21A C22A H22D 111.5 . . ? C21A C22A C23A 101.2(17) . . ? H22C C22A H22D 109.4 . . ? C23A C22A H22C 111.5 . . ? C23A C22A H22D 111.5 . . ? C19A C23A H23A 106.3 . . ? C22A C23A C19A 103(2) . . ? C22A C23A H23A 106.3 . . ? C24A C23A C19A 107.6(17) . . ? C24A C23A C22A 126(2) . . ? C24A C23A H23A 106.3 . . ? C23A C24A H24C 109.2 . . ? C23A C24A H24D 109.2 . . ? H24C C24A H24D 107.9 . . ? C25A C24A C23A 111.9(17) . . ? C25A C24A H24C 109.2 . . ? C25A C24A H24D 109.2 . . ? C20A C25A H25A 113.6 . . ? C20A C25A C26A 110(2) . . ? C24A C25A C20A 109.5(18) . . ? C24A C25A H25A 113.6 . . ? C24A C25A C26A 95.4(16) . . ? C26A C25A H25A 113.6 . . ? C21A C26A C25A 116.5(16) . . ? C21A C26A H26C 108.2 . . ? C21A C26A H26D 108.2 . . ? C25A C26A H26C 108.2 . . ? C25A C26A H26D 108.2 . . ? H26C C26A H26D 107.3 . . ? N6 C43A C44A 112.8(14) . . ? N6 C43A C45A 110.4(13) . . ? N6 C43A C46A 110.7(13) . . ? C44A C43A C45A 106.6(15) . . ? C44A C43A C46A 108.8(15) . . ? C45A C43A C46A 107.3(15) . . ? C43A C44A H44C 109.4 . . ? C43A C44A H44D 109.4 . . ? C43A C44A C47A 111.3(13) . . ? H44C C44A H44D 108.0 . . ? C47A C44A H44C 109.4 . . ? C47A C44A H44D 109.4 . . ? C43A C45A H45C 109.2 . . ? C43A C45A H45D 109.2 . . ? C43A C45A C49A 112.2(13) . . ? H45C C45A H45D 107.9 . . ? C49A C45A H45C 109.2 . . ? C49A C45A H45D 109.2 . . ? C43A C46A H46C 109.6 . . ? C43A C46A H46D 109.6 . . ? C43A C46A C51A 110.1(13) . . ? H46C C46A H46D 108.1 . . ? C51A C46A H46C 109.6 . . ? C51A C46A H46D 109.6 . . ? C44A C47A H47A 111.3 . . ? C48A C47A C44A 98.3(15) . . ? C48A C47A H47A 111.3 . . ? C52A C47A C44A 113.7(17) . . ? C52A C47A H47A 111.3 . . ? C52A C47A C48A 110.3(17) . . ? C47A C48A H48C 108.4 . . ? C47A C48A H48D 108.4 . . ? H48C C48A H48D 107.5 . . ? C49A C48A C47A 115.5(17) . . ? C49A C48A H48C 108.4 . . ? C49A C48A H48D 108.4 . . ? C45A C49A H49A 112.6 . . ? C48A C49A C45A 114.1(18) . . ? C48A C49A H49A 112.6 . . ? C48A C49A C50A 109.7(18) . . ? C50A C49A C45A 94.0(15) . . ? C50A C49A H49A 112.6 . . ? C49A C50A H50C 108.6 . . ? C49A C50A H50D 108.6 . . ? C49A C50A C51A 114.8(17) . . ? H50C C50A H50D 107.5 . . ? C51A C50A H50C 108.6 . . ? C51A C50A H50D 108.6 . . ? C46A C51A H51A 111.3 . . ? C50A C51A C46A 115.8(17) . . ? C50A C51A H51A 111.3 . . ? C50A C51A C52A 109.2(17) . . ? C52A C51A C46A 97.1(15) . . ? C52A C51A H51A 111.3 . . ? C47A C52A C51A 112.2(16) . . ? C47A C52A H52C 109.2 . . ? C47A C52A H52D 109.2 . . ? C51A C52A H52C 109.2 . . ? C51A C52A H52D 109.2 . . ? H52C C52A H52D 107.9 . . ? C58A Si1A C57 113.0(9) . . ? C58A Si1A C59A 109.6(13) . . ? C58A Si1A C60A 102.1(12) . . ? C59A Si1A C57 112.5(9) . . ? C59A Si1A C60A 107.0(14) . . ? C60A Si1A C57 111.9(9) . . ? Si1A C58A H58D 109.5 . . ? Si1A C58A H58E 109.5 . . ? Si1A C58A H58F 109.5 . . ? H58D C58A H58E 109.5 . . ? H58D C58A H58F 109.5 . . ? H58E C58A H58F 109.5 . . ? Si1A C59A H59D 109.5 . . ? Si1A C59A H59E 109.5 . . ? Si1A C59A H59F 109.5 . . ? H59D C59A H59E 109.5 . . ? H59D C59A H59F 109.5 . . ? H59E C59A H59F 109.5 . . ? Si1A C60A H60D 109.5 . . ? Si1A C60A H60E 109.5 . . ? Si1A C60A H60F 109.5 . . ? H60D C60A H60E 109.5 . . ? H60D C60A H60F 109.5 . . ? H60E C60A H60F 109.5 . . ? N2 C11A H11C 109.4 . . ? N2 C11A H11D 109.4 . . ? N2 C11A C12A 111.2(8) . . ? H11C C11A H11D 108.0 . . ? C12A C11A H11C 109.4 . . ? C12A C11A H11D 109.4 . . ? C11A C12A H12C 109.5 . . ? C11A C12A H12D 109.5 . . ? H12C C12A H12D 108.1 . . ? C13A C12A C11A 110.8(8) . . ? C13A C12A H12C 109.5 . . ? C13A C12A H12D 109.5 . . ? C12A C13A H13C 109.1 . . ? C12A C13A H13D 109.1 . . ? C12A C13A C14A 112.3(9) . . ? H13C C13A H13D 107.9 . . ? C14A C13A H13C 109.1 . . ? C14A C13A H13D 109.1 . . ? C13A C14A H14C 109.1 . . ? C13A C14A H14D 109.1 . . ? H14C C14A H14D 107.9 . . ? C15A C14A C13A 112.4(9) . . ? C15A C14A H14C 109.1 . . ? C15A C14A H14D 109.1 . . ? N2 C15A C14A 113.4(9) . . ? N2 C15A H15C 108.9 . . ? N2 C15A H15D 108.9 . . ? C14A C15A H15C 108.9 . . ? C14A C15A H15D 108.9 . . ? H15C C15A H15D 107.7 . . ? N5 C36A C35 111.4(12) . . ? N5 C36A H36C 109.4 . . ? N5 C36A H36D 109.4 . . ? C35 C36A H36C 109.4 . . ? C35 C36A H36D 109.4 . . ? H36C C36A H36D 108.0 . . ? N5 C37A H37C 110.8 . . ? N5 C37A H37D 110.8 . . ? N5 C37A C38A 104.8(16) . . ? H37C C37A H37D 108.9 . . ? C38A C37A H37C 110.8 . . ? C38A C37A H37D 110.8 . . ? C37A C38A H38C 111.8 . . ? C37A C38A H38D 111.8 . . ? H38C C38A H38D 109.5 . . ? C39A C38A C37A 99.9(18) . . ? C39A C38A H38C 111.8 . . ? C39A C38A H38D 111.8 . . ? C38A C39A H39C 111.7 . . ? C38A C39A H39D 111.7 . . ? H39C C39A H39D 109.5 . . ? C40A C39A C38A 100.2(19) . . ? C40A C39A H39C 111.7 . . ? C40A C39A H39D 111.7 . . ? C39A C40A H40C 109.5 . . ? C39A C40A H40D 109.5 . . ? C39A C40A C41A 111(2) . . ? H40C C40A H40D 108.1 . . ? C41A C40A H40C 109.5 . . ? C41A C40A H40D 109.5 . . ? N5 C41A C40A 104.3(16) . . ? N5 C41A H41C 110.9 . . ? N5 C41A H41D 110.9 . . ? C40A C41A H41C 110.9 . . ? C40A C41A H41D 110.9 . . ? H41C C41A H41D 108.9 . . ? O1 C53A H53C 109.0 . . ? O1 C53A H53D 109.0 . . ? H53C C53A H53D 107.8 . . ? C54A C53A O1 113.1(11) . . ? C54A C53A H53C 109.0 . . ? C54A C53A H53D 109.0 . . ? C53A C54A H54C 110.9 . . ? C53A C54A H54D 110.9 . . ? C53A C54A C55A 104.2(11) . . ? H54C C54A H54D 108.9 . . ? C55A C54A H54C 110.9 . . ? C55A C54A H54D 110.9 . . ? C54A C55A H55C 110.3 . . ? C54A C55A H55D 110.3 . . ? H55C C55A H55D 108.6 . . ? C56A C55A C54A 106.9(11) . . ? C56A C55A H55C 110.3 . . ? C56A C55A H55D 110.3 . . ? O1 C56A C55A 107.3(10) . . ? O1 C56A H56C 110.3 . . ? O1 C56A H56D 110.3 . . ? C55A C56A H56C 110.3 . . ? C55A C56A H56D 110.3 . . ? H56C C56A H56D 108.5 . . ? H66A C66 H66B 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? C66 C65 H65A 110.3 . . ? C66 C65 H65B 110.3 . . ? H65A C65 H65B 108.6 . . ? C64 C65 C66 107.0(16) . . ? C64 C65 H65A 110.3 . . ? C64 C65 H65B 110.3 . . ? C65 C64 H64A 110.4 . . ? C65 C64 H64B 110.4 . . ? C65 C64 C63 106.5(18) . . ? H64A C64 H64B 108.6 . . ? C63 C64 H64A 110.4 . . ? C63 C64 H64B 110.4 . . ? C64 C63 H63A 110.5 . . ? C64 C63 H63B 110.5 . . ? H63A C63 H63B 108.7 . . ? C62 C63 C64 106.1(18) . . ? C62 C63 H63A 110.5 . . ? C62 C63 H63B 110.5 . . ? C63 C62 H62A 109.9 . . ? C63 C62 H62B 109.9 . . ? C63 C62 C61 109.0(19) . . ? H62A C62 H62B 108.3 . . ? C61 C62 H62A 109.9 . . ? C61 C62 H62B 109.9 . . ? 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 . . ? 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 Dy1 O1 C53 C54 -172.2(10) . . . . ? Dy1 O1 C56 C55 161.9(11) . . . . ? Dy1 O1 C53A C54A -174.0(12) . . . . ? Dy1 O1 C56A C55A -179.7(10) . . . . ? Dy1 N3 C16 C2 0.2(5) . . . . ? Dy1 N3 C17 C18 -67.7(7) . . . . ? Dy1 N3 C17 C19 53.7(11) . . . . ? Dy1 N3 C17 C20 174.1(11) . . . . ? Dy1 N3 C17 C18A -53.3(9) . . . . ? Dy1 N3 C17 C19A 62.8(16) . . . . ? Dy1 N3 C17 C20A 179.2(15) . . . . ? Dy1 N6 C43 C44 -70.1(7) . . . . ? Dy1 N6 C43 C45 48.2(8) . . . . ? Dy1 N6 C43 C46 169.5(4) . . . . ? Dy1 N6 C42 C28 8.0(5) . . . . ? Dy1 N6 C43A C44A -147.0(12) . . . . ? Dy1 N6 C43A C45A -27.8(19) . . . . ? Dy1 N6 C43A C46A 90.9(16) . . . . ? Dy1 C1 C2 C3 174.9(3) . . . . ? Dy1 C1 C2 C16 -2.6(5) . . . . ? Dy1 C27 C28 C29 169.4(3) . . . . ? Dy1 C27 C28 C42 -10.9(5) . . . . ? Dy1 C57 Si1 C58 -76.6(6) . . . . ? Dy1 C57 Si1 C59 44.7(7) . . . . ? Dy1 C57 Si1 C60 165.0(6) . . . . ? Dy1 C57 Si1A C58A -67.2(13) . . . . ? Dy1 C57 Si1A C59A 57.7(16) . . . . ? Dy1 C57 Si1A C60A 178.2(12) . . . . ? O1 C53 C54 C55 24(2) . . . . ? O1 C53A C54A C55A 3(2) . . . . ? C53 O1 C56 C55 4.5(17) . . . . ? C53 C54 C55 C56 -20(2) . . . . ? C54 C55 C56 O1 10(2) . . . . ? C56 O1 C53 C54 -18.5(18) . . . . ? N1 C1 C2 C3 -0.2(5) . . . . ? N1 C1 C2 C16 -177.7(4) . . . . ? N1 C9 C10 N2 174.5(4) . . . . ? N2 C11 C12 C13 -59(2) . . . . ? N2 C11A C12A C13A -58.9(12) . . . . ? C11 N2 C15 C14 -63.6(19) . . . . ? C11 N2 C10 C9 79.5(13) . . . . ? C11 C12 C13 C14 64(2) . . . . ? C12 C13 C14 C15 -69(2) . . . . ? C13 C14 C15 N2 70(2) . . . . ? C15 N2 C11 C12 58(2) . . . . ? C15 N2 C10 C9 -160.3(13) . . . . ? N3 C17 C18 C21 175.9(7) . . . . ? N3 C17 C19 C23 -174.2(12) . . . . ? N3 C17 C20 C25 -179.5(10) . . . . ? N3 C17 C18A C21A 171.4(9) . . . . ? N3 C17 C19A C23A -177.2(15) . . . . ? N3 C17 C20A C25A 179.9(15) . . . . ? N4 C35 C36 N5 180.0(6) . . . . ? N4 C35 C36A N5 161.6(14) . . . . ? N4 C27 C28 C29 -1.2(5) . . . . ? N4 C27 C28 C42 178.5(4) . . . . ? N5 C37 C38 C39 53.3(15) . . . . ? N5 C37A C38A C39A 78(2) . . . . ? C35 N4 C27 Dy1 14.0(9) . . . . ? C35 N4 C27 C28 177.1(4) . . . . ? C35 N4 C34 C29 -177.0(4) . . . . ? C35 N4 C34 C33 2.5(8) . . . . ? C36 N5 C37 C38 -177.2(10) . . . . ? C36 N5 C41 C40 -176.8(8) . . . . ? C37 N5 C36 C35 -157.6(9) . . . . ? C37 N5 C41 C40 58.7(12) . . . . ? C37 C38 C39 C40 -59.8(15) . . . . ? C38 C39 C40 C41 60.7(15) . . . . ? C39 C40 C41 N5 -61.5(14) . . . . ? C41 N5 C36 C35 76.3(10) . . . . ? C41 N5 C37 C38 -52.3(13) . . . . ? N6 C43 C44 C47 173.8(6) . . . . ? N6 C43 C45 C49 -173.0(7) . . . . ? N6 C43 C46 C51 -179.5(6) . . . . ? N6 C43A C44A C47A -169.8(16) . . . . ? N6 C43A C45A C49A -168.6(16) . . . . ? N6 C43A C46A C51A -167.2(16) . . . . ? C43 N6 C42 C28 -177.0(5) . . . . ? C43 C44 C47 C48 -57.5(9) . . . . ? C43 C44 C47 C52 61.0(9) . . . . ? C43 C45 C49 C48 57.8(10) . . . . ? C43 C45 C49 C50 -61.5(10) . . . . ? C43 C46 C51 C50 58.1(9) . . . . ? C43 C46 C51 C52 -61.1(9) . . . . ? C44 C43 C45 C49 -57.0(9) . . . . ? C44 C43 C46 C51 60.6(8) . . . . ? C44 C47 C48 C49 64.7(10) . . . . ? C44 C47 C52 C51 -64.4(9) . . . . ? C45 C43 C44 C47 57.6(8) . . . . ? C45 C43 C46 C51 -58.8(8) . . . . ? C45 C49 C50 C51 62.5(10) . . . . ? C46 C43 C44 C47 -60.6(8) . . . . ? C46 C43 C45 C49 60.9(9) . . . . ? C46 C51 C52 C47 64.7(9) . . . . ? C47 C48 C49 C45 -64.1(9) . . . . ? C47 C48 C49 C50 50.2(11) . . . . ? C48 C47 C52 C51 49.4(10) . . . . ? C48 C49 C50 C51 -51.9(11) . . . . ? C49 C50 C51 C46 -62.2(9) . . . . ? C49 C50 C51 C52 53.0(10) . . . . ? C50 C51 C52 C47 -52.0(9) . . . . ? C52 C47 C48 C49 -49.1(11) . . . . ? C1 N1 C8 C3 0.5(5) . . . . ? C1 N1 C8 C7 179.5(5) . . . . ? C1 N1 C9 C10 99.2(5) . . . . ? C1 C2 C3 C4 -179.6(5) . . . . ? C1 C2 C3 C8 0.5(5) . . . . ? C1 C2 C16 N3 1.8(7) . . . . ? C2 C3 C4 C5 179.9(5) . . . . ? C2 C3 C8 N1 -0.6(5) . . . . ? C2 C3 C8 C7 -179.7(4) . . . . ? C3 C2 C16 N3 -175.3(4) . . . . ? C3 C4 C5 C6 0.2(8) . . . . ? C4 C3 C8 N1 179.5(4) . . . . ? C4 C3 C8 C7 0.4(7) . . . . ? C4 C5 C6 C7 -0.2(8) . . . . ? C5 C6 C7 C8 0.3(8) . . . . ? C6 C7 C8 N1 -179.3(5) . . . . ? C6 C7 C8 C3 -0.4(7) . . . . ? C8 N1 C1 Dy1 -172.5(4) . . . . ? C8 N1 C1 C2 -0.2(5) . . . . ? C8 N1 C9 C10 -79.4(5) . . . . ? C8 C3 C4 C5 -0.2(7) . . . . ? C9 N1 C1 Dy1 8.8(8) . . . . ? C9 N1 C1 C2 -178.9(4) . . . . ? C9 N1 C8 C3 179.2(4) . . . . ? C9 N1 C8 C7 -1.7(7) . . . . ? C10 N2 C11 C12 179.7(13) . . . . ? C10 N2 C15 C14 178.8(11) . . . . ? C10 N2 C11A C12A -175.2(7) . . . . ? C10 N2 C15A C14A 176.7(8) . . . . ? C16 N3 C17 C18 111.9(7) . . . . ? C16 N3 C17 C19 -126.7(11) . . . . ? C16 N3 C17 C20 -6.3(12) . . . . ? C16 N3 C17 C18A 126.3(9) . . . . ? C16 N3 C17 C19A -117.6(16) . . . . ? C16 N3 C17 C20A -1.2(15) . . . . ? C16 C2 C3 C4 -2.2(8) . . . . ? C16 C2 C3 C8 177.9(4) . . . . ? C17 N3 C16 C2 -179.5(4) . . . . ? C17 C18 C21 C22 -56.8(12) . . . . ? C17 C18 C21 C26 62.5(11) . . . . ? C17 C19 C23 C22 50.2(18) . . . . ? C17 C19 C23 C24 -61(2) . . . . ? C17 C20 C25 C24 63.0(18) . . . . ? C17 C20 C25 C26 -70.6(18) . . . . ? C17 C18A C21A C22A -61.5(17) . . . . ? C17 C18A C21A C26A 59.3(17) . . . . ? C17 C19A C23A C22A 72(2) . . . . ? C17 C19A C23A C24A -62(3) . . . . ? C17 C20A C25A C24A 59(3) . . . . ? C17 C20A C25A C26A -44(2) . . . . ? C27 N4 C35 C36 -89.3(7) . . . . ? C27 N4 C35 C36A -106.5(14) . . . . ? C27 N4 C34 C29 -1.3(5) . . . . ? C27 N4 C34 C33 178.1(5) . . . . ? C27 C28 C29 C30 -177.7(6) . . . . ? C27 C28 C29 C34 0.4(5) . . . . ? C27 C28 C42 N6 2.5(7) . . . . ? C28 C29 C30 C31 178.1(5) . . . . ? C28 C29 C34 N4 0.5(5) . . . . ? C28 C29 C34 C33 -179.0(4) . . . . ? C29 C28 C42 N6 -177.8(4) . . . . ? C29 C30 C31 C32 -0.1(9) . . . . ? C30 C29 C34 N4 179.0(4) . . . . ? C30 C29 C34 C33 -0.5(7) . . . . ? C30 C31 C32 C33 0.2(10) . . . . ? C31 C32 C33 C34 -0.5(9) . . . . ? C32 C33 C34 N4 -178.8(5) . . . . ? C32 C33 C34 C29 0.6(8) . . . . ? C34 N4 C35 C36 85.8(7) . . . . ? C34 N4 C35 C36A 68.6(14) . . . . ? C34 N4 C27 Dy1 -161.5(5) . . . . ? C34 N4 C27 C28 1.6(5) . . . . ? C34 C29 C30 C31 0.2(8) . . . . ? C42 N6 C43 C44 115.9(6) . . . . ? C42 N6 C43 C45 -125.8(6) . . . . ? C42 N6 C43 C46 -4.5(8) . . . . ? C42 N6 C43A C44A 40.3(19) . . . . ? C42 N6 C43A C45A 159.4(12) . . . . ? C42 N6 C43A C46A -81.9(16) . . . . ? C42 C28 C29 C30 2.6(9) . . . . ? C42 C28 C29 C34 -179.3(4) . . . . ? C18 C17 C19 C23 -55.2(18) . . . . ? C18 C17 C20 C25 59.7(16) . . . . ? C18 C21 C22 C23 55.6(15) . . . . ? C18 C21 C26 C25 -67.9(14) . . . . ? C19 C17 C18 C21 58.5(14) . . . . ? C19 C17 C20 C25 -60(2) . . . . ? C19 C23 C24 C25 62.2(18) . . . . ? C20 C17 C18 C21 -57.1(11) . . . . ? C20 C17 C19 C23 59(2) . . . . ? C20 C25 C26 C21 70.2(14) . . . . ? C21 C22 C23 C19 -53.8(15) . . . . ? C21 C22 C23 C24 62.0(14) . . . . ? C22 C21 C26 C25 50.1(15) . . . . ? C22 C23 C24 C25 -54.1(16) . . . . ? C23 C24 C25 C20 -62.5(18) . . . . ? C23 C24 C25 C26 61.7(19) . . . . ? C24 C25 C26 C21 -54.9(17) . . . . ? C26 C21 C22 C23 -61.9(15) . . . . ? C18A C17 C19A C23A -61(2) . . . . ? C18A C17 C20A C25A 57(2) . . . . ? C18A C21A C22A C23A 70(2) . . . . ? C18A C21A C26A C25A -53(2) . . . . ? C19A C17 C18A C21A 54.1(19) . . . . ? C19A C17 C20A C25A -62(3) . . . . ? C19A C23A C24A C25A 58(3) . . . . ? C20A C17 C18A C21A -64.3(17) . . . . ? C20A C17 C19A C23A 64(3) . . . . ? C20A C25A C26A C21A 48(2) . . . . ? C21A C22A C23A C19A -72.0(19) . . . . ? C21A C22A C23A C24A 52(3) . . . . ? C22A C21A C26A C25A 66(2) . . . . ? C22A C23A C24A C25A -63(3) . . . . ? C23A C24A C25A C20A -59(3) . . . . ? C23A C24A C25A C26A 54(2) . . . . ? C24A C25A C26A C21A -64.6(19) . . . . ? C26A C21A C22A C23A -49(2) . . . . ? C43A N6 C42 C28 -178.3(10) . . . . ? C43A C44A C47A C48A -75(2) . . . . ? C43A C44A C47A C52A 42(3) . . . . ? C43A C45A C49A C48A 38(3) . . . . ? C43A C45A C49A C50A -75(2) . . . . ? C43A C46A C51A C50A 40(2) . . . . ? C43A C46A C51A C52A -75(2) . . . . ? C44A C43A C45A C49A -46(2) . . . . ? C44A C43A C46A C51A 68(2) . . . . ? C44A C47A C48A C49A 64(2) . . . . ? C44A C47A C52A C51A -56(2) . . . . ? C45A C43A C44A C47A 69(2) . . . . ? C45A C43A C46A C51A -47(2) . . . . ? C45A C49A C50A C51A 64(2) . . . . ? C46A C43A C44A C47A -47(2) . . . . ? C46A C43A C45A C49A 71(2) . . . . ? C46A C51A C52A C47A 67.6(19) . . . . ? C47A C48A C49A C45A -51(3) . . . . ? C47A C48A C49A C50A 53(2) . . . . ? C48A C47A C52A C51A 53(2) . . . . ? C48A C49A C50A C51A -53(2) . . . . ? C49A C50A C51A C46A -56(2) . . . . ? C49A C50A C51A C52A 53(2) . . . . ? C50A C51A C52A C47A -53(2) . . . . ? C52A C47A C48A C49A -55(2) . . . . ? C11A N2 C10 C9 64.4(9) . . . . ? C11A N2 C15A C14A -58.3(11) . . . . ? C11A C12A C13A C14A 48.5(14) . . . . ? C12A C13A C14A C15A -44.0(15) . . . . ? C13A C14A C15A N2 48.9(15) . . . . ? C15A N2 C10 C9 -173.1(8) . . . . ? C15A N2 C11A C12A 62.9(10) . . . . ? C36A N5 C37A C38A 156(2) . . . . ? C36A N5 C41A C40A -177.8(16) . . . . ? C37A N5 C36A C35 -171(2) . . . . ? C37A N5 C41A C40A 69(2) . . . . ? C37A C38A C39A C40A -68(2) . . . . ? C38A C39A C40A C41A 67(3) . . . . ? C39A C40A C41A N5 -68(3) . . . . ? C41A N5 C36A C35 76(3) . . . . ? C41A N5 C37A C38A -79(2) . . . . ? C53A O1 C56A C55A 22.9(17) . . . . ? C53A C54A C55A C56A 11(2) . . . . ? C54A C55A C56A O1 -22(2) . . . . ? C56A O1 C53A C54A -16.9(19) . . . . ? C66 C65 C64 C63 -145(3) . . . . ? C65 C64 C63 C62 -114(2) . . . . ? C64 C63 C62 C61 174(3) . . . . ? _shelx_res_file ; TITL mo_20190111b_0m_a.res in P-1 3d.res created by SHELXL-2018/3 at 20:24:29 on 16-Apr-2024 CELL 0.71073 10.6118 12.7636 23.3508 102.801 94.606 94.785 ZERR 2 0.0004 0.0005 0.001 0.002 0.002 0.002 LATT 1 SFAC C H Dy N O Si UNIT 126 188 2 12 2 2 SADI C36 C35 C36A C35 SADI C38 C37 C38A C37A C39A C38A C12 C11 C39 C38 C40 C39 C41 C40 C41A C40A = C40A C39A SIMU 0.01 0.02 2 N4 > C41 C36A > C41A SADI N5 C36A N5 C36 N5 C37 N5 C37A N5 C41A N5 C41 SADI Si1 C57 Si1A C57 Si1A C60A Si1A C58A Si1 C60 Si1 C58 Si1A C59A Si1 C59 SADI C57 C58A C57 C59A C57 C60A SADI O1 C53A O1 C56A O1 C56 O1 C53 SIMU 0.01 0.02 2 O1 > C56 C53A > C56A SADI C56 C55 C56A C55A C54A C53A C54 C53 C55 C54 C55A C54A SIMU 0.01 0.02 2 C17 C18 C19 C20 C21 C22 C23 C24 C25 C26 C18A C19A C20A = C21A C22A C23A C24A C25A C26A SIMU 0.01 0.02 2 C57 > C60 Si1A C58A > C60A SADI N2 C15 N2 C15A N2 C11A N2 C11 SIMU 0.01 0.02 2 N2 > C15 C11A > C15A SIMU 0.01 0.02 2 N6 C43 C44 C45 C46 C47 C48 C49 C50 C51 C52 C43A C44A C45A = C46A C47A C48A C49A C50A C51A C52A SADI C15 C14 C15A C14A C14 C13 C14A C13A C13A C12A C13 C12 C12A C11A C12 C11 SADI N6 C43 N6 C43A DFIX 1.52 C66 C65 C65 C64 C64 C63 C63 C62 C62 C61 DANG 2.53 C66 C64 C63 C61 RIGU C66 C65 C64 C63 C62 C61 DANG 2.54 C65 C63 C64 C62 SIMU C66 C65 C64 C63 C62 C61 SADI C66 C65 C65 C64 C64 C63 C63 C62 C62 C61 SADI 0.04 C66 C64 C64 C62 C65 C63 C63 C61 L.S. 10 PLAN 2 SIZE 0.19 0.21 0.22 TEMP 26.85 CONF FREE C53 C55 MORE -1 BOND $H fmap 2 acta OMIT 0 -2 1 OMIT 0 -2 3 OMIT 1 -1 5 OMIT 1 1 1 OMIT 10 -8 17 REM REM REM WGHT 0.037500 5.238000 FVAR 0.08732 0.50791 0.72709 0.74401 0.35441 0.58513 0.72932 DY1 3 0.769154 0.783647 0.249968 11.00000 0.04656 0.04095 = 0.03921 0.00963 0.00528 0.01000 SAME 0.02 0.04 O1 C53A > C56A O1 5 0.882418 0.625057 0.242179 11.00000 0.08332 0.06573 = 0.09470 0.03379 0.02954 0.04153 PART 1 C53 1 0.891434 0.552408 0.279791 21.00000 0.10389 0.09356 = 0.12629 0.05925 0.03896 0.04122 AFIX 23 H53A 2 0.809073 0.512437 0.278677 21.00000 -1.20000 H53B 2 0.916255 0.592628 0.320061 21.00000 -1.20000 AFIX 0 C54 1 0.982339 0.479002 0.261919 21.00000 0.11425 0.10949 = 0.14031 0.05732 0.02325 0.03605 AFIX 23 H54A 2 0.942069 0.411961 0.236466 21.00000 -1.20000 H54B 2 1.029891 0.463272 0.295716 21.00000 -1.20000 AFIX 0 C55 1 1.065800 0.540342 0.229145 21.00000 0.11067 0.11399 = 0.13446 0.05134 0.02299 0.03637 AFIX 23 H55A 2 1.142488 0.573406 0.254271 21.00000 -1.20000 H55B 2 1.090052 0.491673 0.194596 21.00000 -1.20000 AFIX 0 C56 1 0.997709 0.621273 0.211810 21.00000 0.10818 0.09495 = 0.12567 0.04334 0.03688 0.04039 AFIX 23 H56A 2 0.976113 0.603467 0.169380 21.00000 -1.20000 H56B 2 1.048654 0.690719 0.222933 21.00000 -1.20000 AFIX 0 PART 0 N1 4 1.080934 0.923584 0.320987 11.00000 0.04830 0.06125 = 0.04180 0.01568 0.00732 -0.00928 SAME 0.02 0.04 N2 C11A > C15A N2 4 1.192923 1.110345 0.227633 11.00000 0.05480 0.07566 = 0.07188 0.03994 0.01224 -0.00095 PART 1 C11 1 1.105116 1.075645 0.173619 51.00000 0.07295 0.09208 = 0.07521 0.04753 0.01449 -0.00248 AFIX 23 H11A 2 1.025664 1.106781 0.180010 51.00000 -1.20000 H11B 2 1.087112 0.997633 0.164347 51.00000 -1.20000 AFIX 0 C12 1 1.161456 1.110615 0.121564 51.00000 0.08008 0.10277 = 0.08343 0.05149 0.01271 0.00445 AFIX 23 H12A 2 1.101556 1.088333 0.086423 51.00000 -1.20000 H12B 2 1.238988 1.077222 0.113631 51.00000 -1.20000 AFIX 0 C13 1 1.189999 1.234525 0.137883 51.00000 0.08155 0.10167 = 0.09554 0.05947 0.01282 -0.00019 AFIX 23 H13A 2 1.114501 1.268723 0.148960 51.00000 -1.20000 H13B 2 1.220722 1.260647 0.105041 51.00000 -1.20000 AFIX 0 C14 1 1.293847 1.257734 0.190819 51.00000 0.07476 0.09452 = 0.10220 0.05609 0.01058 -0.01023 AFIX 23 H14A 2 1.363257 1.213810 0.182065 51.00000 -1.20000 H14B 2 1.327249 1.333331 0.201058 51.00000 -1.20000 AFIX 0 C15 1 1.223284 1.227214 0.241233 51.00000 0.06471 0.08686 = 0.09676 0.04348 0.00825 -0.00948 AFIX 23 H15A 2 1.276630 1.250762 0.278393 51.00000 -1.20000 H15B 2 1.145853 1.262484 0.244832 51.00000 -1.20000 AFIX 0 PART 0 N3 4 0.739472 0.765028 0.357152 11.00000 0.05784 0.04013 = 0.04461 0.01202 0.01915 0.00123 SAME 0.02 0.04 N4 N5 C35 C36A > C41A N4 4 0.494969 0.589285 0.172206 11.00000 0.05866 0.03699 = 0.06628 0.00250 0.01182 0.00180 N5 4 0.664401 0.357502 0.101843 11.00000 0.13050 0.07017 = 0.10308 0.01691 0.05594 0.04042 C35 1 0.543984 0.484782 0.164810 11.00000 0.07622 0.03658 = 0.07326 0.00635 0.02114 0.00156 PART 1 AFIX 23 H35A 2 0.474242 0.428799 0.161265 31.00000 -1.20000 H35B 2 0.601154 0.483853 0.199219 31.00000 -1.20000 AFIX 23 PART 2 H35C 2 0.480147 0.433403 0.173703 -31.00000 -1.20000 H35D 2 0.618258 0.490864 0.192871 -31.00000 -1.20000 AFIX 0 PART 1 C36 1 0.614432 0.462275 0.109998 31.00000 0.09808 0.04900 = 0.09079 0.01679 0.04434 0.01731 AFIX 23 H36A 2 0.557122 0.463463 0.075680 31.00000 -1.20000 H36B 2 0.683954 0.518478 0.113609 31.00000 -1.20000 AFIX 0 C37 1 0.768995 0.354436 0.065829 31.00000 0.14960 0.11725 = 0.14988 0.01394 0.06468 0.06127 AFIX 23 H37A 2 0.837830 0.408376 0.085524 31.00000 -1.20000 H37B 2 0.741689 0.370350 0.028305 31.00000 -1.20000 AFIX 0 C38 1 0.816640 0.237608 0.055158 31.00000 0.17047 0.11594 = 0.15656 0.01872 0.05819 0.06769 AFIX 23 H38A 2 0.881134 0.232750 0.027775 31.00000 -1.20000 H38B 2 0.854932 0.226407 0.092179 31.00000 -1.20000 AFIX 0 C39 1 0.709210 0.151076 0.030786 31.00000 0.18251 0.09947 = 0.14684 0.00738 0.04558 0.07367 AFIX 23 H39A 2 0.671894 0.160439 -0.006824 31.00000 -1.20000 H39B 2 0.740535 0.080579 0.024501 31.00000 -1.20000 AFIX 0 C40 1 0.612909 0.158363 0.073036 31.00000 0.17664 0.08139 = 0.14620 0.00930 0.03510 0.05862 AFIX 23 H40A 2 0.649606 0.149595 0.110880 31.00000 -1.20000 H40B 2 0.542655 0.102645 0.058465 31.00000 -1.20000 AFIX 0 C41 1 0.566458 0.272201 0.079342 31.00000 0.15566 0.07176 = 0.13130 0.01173 0.03049 0.05408 AFIX 23 H41A 2 0.530600 0.279140 0.040985 31.00000 -1.20000 H41B 2 0.499432 0.278939 0.105428 31.00000 -1.20000 AFIX 0 SAME 0.02 0.04 N6 C43A > C52A PART 0 N6 4 0.615276 0.919320 0.253411 11.00000 0.04813 0.03374 = 0.05080 0.00413 0.01043 0.01080 PART 1 C43 1 0.634016 1.036394 0.280964 41.00000 0.04733 0.03087 = 0.05225 0.00767 0.00845 0.00864 C44 1 0.647786 1.047562 0.347097 41.00000 0.09478 0.04755 = 0.06125 0.00463 0.00579 0.01250 AFIX 23 H44A 2 0.713636 1.004850 0.357597 41.00000 -1.20000 H44B 2 0.568594 1.020295 0.359238 41.00000 -1.20000 AFIX 0 C45 1 0.755351 1.081447 0.261424 41.00000 0.06134 0.04714 = 0.09286 0.00207 0.02093 0.00010 AFIX 23 H45A 2 0.744204 1.076328 0.219220 41.00000 -1.20000 H45B 2 0.823632 1.039056 0.269405 41.00000 -1.20000 AFIX 0 C46 1 0.527220 1.102561 0.266140 41.00000 0.06388 0.03958 = 0.07836 0.00487 -0.00337 0.01482 AFIX 23 H46A 2 0.448517 1.075187 0.278662 41.00000 -1.20000 H46B 2 0.514952 1.095418 0.223783 41.00000 -1.20000 AFIX 0 C47 1 0.683181 1.169557 0.380346 41.00000 0.10511 0.06364 = 0.07547 0.00473 -0.00031 0.02299 AFIX 13 H47 2 0.694974 1.177566 0.423211 41.00000 -1.20000 AFIX 0 C48 1 0.804045 1.204445 0.357117 41.00000 0.09025 0.06321 = 0.10169 0.00300 -0.00829 0.00511 AFIX 23 H48A 2 0.835320 1.276709 0.379456 41.00000 -1.20000 H48B 2 0.867210 1.156804 0.364178 41.00000 -1.20000 AFIX 0 C49 1 0.792616 1.204697 0.295258 41.00000 0.07362 0.06353 = 0.10400 0.00276 0.01280 0.00055 AFIX 13 H49 2 0.872694 1.233562 0.283647 41.00000 -1.20000 AFIX 0 C50 1 0.685134 1.263211 0.278223 41.00000 0.08170 0.05466 = 0.09980 0.01927 0.02031 0.00541 AFIX 23 H50A 2 0.675586 1.253416 0.235647 41.00000 -1.20000 H50B 2 0.705083 1.339829 0.295510 41.00000 -1.20000 AFIX 0 C51 1 0.561023 1.224782 0.297940 41.00000 0.06910 0.04757 = 0.08258 0.01358 0.00856 0.01575 AFIX 13 H51 2 0.493519 1.267700 0.288130 41.00000 -1.20000 AFIX 0 C52 1 0.573531 1.227551 0.362663 41.00000 0.08519 0.05858 = 0.08021 0.00147 0.01114 0.01690 AFIX 23 H52A 2 0.495385 1.194255 0.372760 41.00000 -1.20000 H52B 2 0.585733 1.302140 0.384797 41.00000 -1.20000 AFIX 0 PART 0 C1 1 0.960140 0.873191 0.318983 11.00000 0.05252 0.05183 = 0.04161 0.01235 0.00481 -0.00346 C2 1 0.948017 0.861361 0.376937 11.00000 0.05385 0.04984 = 0.03824 0.01237 0.00955 0.00186 C3 1 1.063685 0.905134 0.413968 11.00000 0.05831 0.04811 = 0.04166 0.01011 0.00707 0.00805 C4 1 1.108997 0.916465 0.473006 11.00000 0.08296 0.06271 = 0.04303 0.01256 0.00291 0.01415 AFIX 43 H4 2 1.057838 0.891778 0.498801 11.00000 -1.20000 AFIX 0 C5 1 1.230170 0.964560 0.492575 11.00000 0.08766 0.07621 = 0.05150 0.00309 -0.01682 0.01946 AFIX 43 H5 2 1.260496 0.971953 0.531904 11.00000 -1.20000 AFIX 0 C6 1 1.307932 1.002152 0.455268 11.00000 0.06260 0.06793 = 0.07378 0.00334 -0.01281 0.00567 AFIX 43 H6 2 1.389333 1.034546 0.469975 11.00000 -1.20000 AFIX 0 C7 1 1.267504 0.992648 0.397097 11.00000 0.04904 0.06315 = 0.06612 0.00789 0.00122 -0.00058 AFIX 43 H7 2 1.319923 1.017588 0.371841 11.00000 -1.20000 AFIX 0 C8 1 1.144986 0.944243 0.377223 11.00000 0.05362 0.04526 = 0.04758 0.00642 0.00309 0.00609 C9 1 1.135927 0.954408 0.271223 11.00000 0.05307 0.06748 = 0.04732 0.01860 0.01436 -0.00231 AFIX 23 H9A 2 1.090910 0.911487 0.234657 11.00000 -1.20000 H9B 2 1.224155 0.939619 0.271893 11.00000 -1.20000 AFIX 0 C10 1 1.128262 1.072969 0.273348 11.00000 0.05411 0.06967 = 0.06863 0.02809 0.01939 0.00185 AFIX 23 H10A 2 1.039572 1.085870 0.269078 11.00000 -1.20000 H10B 2 1.165540 1.114976 0.311700 11.00000 -1.20000 AFIX 0 C16 1 0.836788 0.808639 0.393345 11.00000 0.05863 0.04734 = 0.03916 0.01292 0.01440 0.00246 AFIX 43 H16 2 0.834916 0.805805 0.432726 11.00000 -1.20000 AFIX 0 C17 1 0.627070 0.712512 0.378025 11.00000 0.06251 0.03839 = 0.05007 0.01202 0.01771 -0.00011 C27 1 0.560692 0.685427 0.203039 11.00000 0.05643 0.03630 = 0.06174 0.00151 0.00711 0.00051 C28 1 0.480473 0.764500 0.196119 11.00000 0.04870 0.04130 = 0.05466 0.00114 0.00893 0.00063 C29 1 0.365940 0.715744 0.159647 11.00000 0.04889 0.05297 = 0.05352 0.00133 0.00882 0.00300 C30 1 0.257519 0.752680 0.136934 11.00000 0.06434 0.07517 = 0.06663 0.00068 0.00505 0.01139 AFIX 43 H30 2 0.246865 0.825909 0.145844 11.00000 -1.20000 AFIX 0 C31 1 0.165652 0.678655 0.100829 11.00000 0.06069 0.11659 = 0.07600 0.00508 0.00071 0.01188 AFIX 43 H31 2 0.092758 0.702734 0.085499 11.00000 -1.20000 AFIX 0 C32 1 0.180280 0.569253 0.087088 11.00000 0.06385 0.09794 = 0.07571 -0.01078 0.00015 -0.01047 AFIX 43 H32 2 0.117159 0.521342 0.062593 11.00000 -1.20000 AFIX 0 C33 1 0.285167 0.530728 0.108755 11.00000 0.06463 0.06397 = 0.07364 -0.00920 0.01432 -0.01278 AFIX 43 H33 2 0.294211 0.457207 0.099647 11.00000 -1.20000 AFIX 0 C34 1 0.378715 0.604268 0.144951 11.00000 0.05148 0.05161 = 0.05589 -0.00143 0.01221 -0.00317 C42 1 0.509810 0.877841 0.222323 11.00000 0.04704 0.03942 = 0.05317 0.00565 0.00661 0.00807 AFIX 43 H42 2 0.449085 0.923955 0.216494 11.00000 -1.20000 AFIX 0 SAME 0.02 0.04 C57 Si1A C58A > C60A C57 1 0.852163 0.825247 0.163187 11.00000 0.08811 0.06544 = 0.04276 0.02438 0.02019 0.02311 PART 1 AFIX 23 H57A 2 0.884449 0.900824 0.176924 71.00000 -1.20000 H57B 2 0.927287 0.786753 0.160189 71.00000 -1.20000 AFIX 23 PART 2 H57C 2 0.893119 0.898522 0.176175 -71.00000 -1.20000 H57D 2 0.920171 0.779494 0.155094 -71.00000 -1.20000 AFIX 0 PART 1 SI1 6 0.797952 0.816186 0.086826 71.00000 0.07967 0.05806 = 0.04015 0.01218 0.00365 0.00756 C58 1 0.790067 0.676398 0.042798 71.00000 0.12392 0.07980 = 0.07249 0.00779 0.00625 -0.00770 AFIX 137 H58A 2 0.871699 0.650075 0.046823 71.00000 -1.50000 H58B 2 0.766521 0.674849 0.002032 71.00000 -1.50000 H58C 2 0.727873 0.631447 0.056602 71.00000 -1.50000 AFIX 0 C59 1 0.637610 0.864570 0.080141 71.00000 0.10897 0.10942 = 0.06777 0.01789 -0.00392 0.01982 AFIX 137 H59A 2 0.574744 0.811334 0.086967 71.00000 -1.50000 H59B 2 0.619358 0.876160 0.041217 71.00000 -1.50000 H59C 2 0.636168 0.931130 0.108797 71.00000 -1.50000 AFIX 0 C60 1 0.904717 0.897425 0.049622 71.00000 0.12126 0.08953 = 0.05239 0.02618 -0.00619 -0.02621 AFIX 137 H60A 2 0.902267 0.972912 0.066468 71.00000 -1.50000 H60B 2 0.876757 0.882070 0.008214 71.00000 -1.50000 H60C 2 0.990111 0.879130 0.055023 71.00000 -1.50000 AFIX 0 C18 1 0.517953 0.777735 0.373335 61.00000 0.05911 0.04494 = 0.05857 0.01360 0.01648 0.00304 AFIX 23 H18A 2 0.503749 0.786618 0.333205 61.00000 -1.20000 H18B 2 0.538374 0.848895 0.399265 61.00000 -1.20000 AFIX 0 C19 1 0.600962 0.595215 0.337586 61.00000 0.07494 0.03872 = 0.05763 0.00348 0.01444 -0.00637 AFIX 23 H19A 2 0.593599 0.599052 0.296443 61.00000 -1.20000 H19B 2 0.671665 0.554364 0.344191 61.00000 -1.20000 AFIX 0 C20 1 0.635951 0.701508 0.441591 61.00000 0.07539 0.05193 = 0.05227 0.00859 0.01882 -0.01068 AFIX 23 H20A 2 0.652761 0.772556 0.467942 61.00000 -1.20000 H20B 2 0.705884 0.660189 0.448717 61.00000 -1.20000 AFIX 0 C21 1 0.396803 0.723473 0.390007 61.00000 0.06376 0.05303 = 0.06422 0.00433 0.01278 0.00445 AFIX 13 H21 2 0.325368 0.765646 0.384927 61.00000 -1.20000 AFIX 0 C22 1 0.369952 0.611115 0.350580 61.00000 0.07033 0.05799 = 0.06607 0.00105 0.01357 -0.01303 AFIX 23 H22A 2 0.349552 0.617701 0.310370 61.00000 -1.20000 H22B 2 0.295295 0.575405 0.362337 61.00000 -1.20000 AFIX 0 C23 1 0.479000 0.538168 0.351160 61.00000 0.08231 0.04774 = 0.06343 0.00773 0.01445 -0.01190 AFIX 13 H23 2 0.456822 0.467248 0.324139 61.00000 -1.20000 AFIX 0 C24 1 0.492095 0.529965 0.415217 61.00000 0.08442 0.04973 = 0.06360 0.01251 0.01492 -0.01100 AFIX 23 H24A 2 0.564308 0.491282 0.422656 61.00000 -1.20000 H24B 2 0.416242 0.490844 0.423816 61.00000 -1.20000 AFIX 0 C25 1 0.511041 0.644423 0.454494 61.00000 0.07934 0.05683 = 0.05576 0.01238 0.02022 -0.01415 AFIX 13 H25 2 0.525084 0.636132 0.495179 61.00000 -1.20000 AFIX 0 C26 1 0.420893 0.717582 0.454727 61.00000 0.06847 0.06280 = 0.05811 0.00815 0.02103 -0.00764 AFIX 23 H26A 2 0.453204 0.787811 0.479386 61.00000 -1.20000 H26B 2 0.343438 0.692192 0.469081 61.00000 -1.20000 AFIX 0 PART 2 C18A 1 0.507895 0.763655 0.357869 -61.00000 0.06019 0.04357 = 0.05996 0.01232 0.01702 0.00443 AFIX 23 H18C 2 0.505816 0.761775 0.316046 -61.00000 -1.20000 H18D 2 0.512274 0.838525 0.379162 -61.00000 -1.20000 AFIX 0 C19A 1 0.609481 0.596451 0.348547 -61.00000 0.07452 0.04301 = 0.05879 0.00817 0.01572 -0.00331 AFIX 23 H19C 2 0.683460 0.562380 0.359205 -61.00000 -1.20000 H19D 2 0.601272 0.588330 0.306076 -61.00000 -1.20000 AFIX 0 C20A 1 0.650491 0.718158 0.446211 -61.00000 0.07260 0.05037 = 0.05144 0.01346 0.02083 -0.01260 AFIX 23 H20C 2 0.724403 0.681769 0.454155 -61.00000 -1.20000 H20D 2 0.666370 0.792946 0.467869 -61.00000 -1.20000 AFIX 0 C21A 1 0.383777 0.699232 0.370157 -61.00000 0.06451 0.05429 = 0.06361 0.00622 0.01528 0.00210 AFIX 13 H21A 2 0.309077 0.732831 0.358483 -61.00000 -1.20000 AFIX 0 C22A 1 0.375385 0.582348 0.334553 -61.00000 0.07135 0.05311 = 0.07065 -0.00004 0.01690 -0.01021 AFIX 23 H22C 2 0.388632 0.578846 0.293578 -61.00000 -1.20000 H22D 2 0.294251 0.542883 0.336475 -61.00000 -1.20000 AFIX 0 C23A 1 0.486853 0.538994 0.367255 -61.00000 0.07936 0.04780 = 0.06201 0.00539 0.01147 -0.00959 AFIX 13 H23A 2 0.484359 0.462014 0.348558 -61.00000 -1.20000 AFIX 0 C24A 1 0.507191 0.548122 0.432975 -61.00000 0.08059 0.05051 = 0.05659 0.01102 0.01463 -0.01290 AFIX 23 H24C 2 0.432652 0.514002 0.445684 -61.00000 -1.20000 H24D 2 0.579070 0.509950 0.441629 -61.00000 -1.20000 AFIX 0 C25A 1 0.531158 0.662806 0.466633 -61.00000 0.07673 0.05402 = 0.05622 0.01088 0.01807 -0.01440 AFIX 13 H25A 2 0.534593 0.671525 0.509514 -61.00000 -1.20000 AFIX 0 C26A 1 0.391957 0.704508 0.435255 -61.00000 0.06998 0.06029 = 0.06154 0.00367 0.02167 -0.00599 AFIX 23 H26C 2 0.319257 0.660155 0.442863 -61.00000 -1.20000 H26D 2 0.384744 0.778416 0.455614 -61.00000 -1.20000 AFIX 0 C43A 1 0.641126 1.036323 0.281208 -41.00000 0.06128 0.03838 = 0.06591 0.00522 0.00746 0.00919 C44A 1 0.528583 1.083412 0.306836 -41.00000 0.07183 0.04893 = 0.07899 0.00009 0.00853 0.01152 AFIX 23 H44C 2 0.511409 1.055200 0.341046 -41.00000 -1.20000 H44D 2 0.454757 1.062056 0.277956 -41.00000 -1.20000 AFIX 0 C45A 1 0.746540 1.055645 0.331512 -41.00000 0.08093 0.04827 = 0.07783 0.00511 -0.00188 0.00846 AFIX 23 H45C 2 0.826531 1.041604 0.315406 -41.00000 -1.20000 H45D 2 0.729515 1.005418 0.356310 -41.00000 -1.20000 AFIX 0 C46A 1 0.685114 1.099082 0.236616 -41.00000 0.07230 0.04804 = 0.07957 0.00646 0.00996 0.00137 AFIX 23 H46C 2 0.613870 1.102003 0.208462 -41.00000 -1.20000 H46D 2 0.749426 1.062466 0.215097 -41.00000 -1.20000 AFIX 0 C47A 1 0.551647 1.211699 0.325810 -41.00000 0.07617 0.05427 = 0.08527 0.00367 0.00467 0.01343 AFIX 13 H47A 2 0.472636 1.243409 0.335058 -41.00000 -1.20000 AFIX 0 C48A 1 0.640973 1.221951 0.380931 -41.00000 0.09304 0.06222 = 0.08366 0.00293 0.00481 0.01686 AFIX 23 H48C 2 0.657747 1.297842 0.400511 -41.00000 -1.20000 H48D 2 0.598341 1.185533 0.407429 -41.00000 -1.20000 AFIX 0 C49A 1 0.759455 1.179315 0.371847 -41.00000 0.08740 0.05976 = 0.08292 0.00902 0.00522 0.00736 AFIX 13 H49A 2 0.814541 1.188377 0.408726 -41.00000 -1.20000 AFIX 0 C50A 1 0.822897 1.227366 0.326644 -41.00000 0.07961 0.06149 = 0.09167 0.00513 0.01036 0.00410 AFIX 23 H50C 2 0.899253 1.192458 0.318199 -41.00000 -1.20000 H50D 2 0.848724 1.303347 0.343662 -41.00000 -1.20000 AFIX 0 C51A 1 0.741471 1.217190 0.269280 -41.00000 0.07648 0.05446 = 0.09157 0.01240 0.01442 0.00172 AFIX 13 H51A 2 0.785166 1.254034 0.242704 -41.00000 -1.20000 AFIX 0 C52A 1 0.615935 1.261540 0.282217 -41.00000 0.07692 0.05504 = 0.09312 0.01568 0.00728 0.01008 AFIX 23 H52C 2 0.630890 1.339102 0.297530 -41.00000 -1.20000 H52D 2 0.560279 1.248102 0.245751 -41.00000 -1.20000 AFIX 0 SI1A 6 0.766403 0.819435 0.089811 -71.00000 0.11059 0.07302 = 0.04850 0.02649 0.01372 -0.00046 C58A 1 0.707019 0.680772 0.049417 -71.00000 0.11900 0.08341 = 0.06879 0.01186 0.00736 0.00604 AFIX 137 H58D 2 0.625574 0.661129 0.061384 -71.00000 -1.50000 H58E 2 0.765725 0.631722 0.058058 -71.00000 -1.50000 H58F 2 0.698832 0.677248 0.007772 -71.00000 -1.50000 AFIX 0 C59A 1 0.634709 0.905476 0.094476 -71.00000 0.12132 0.08807 = 0.06240 0.01425 0.00026 0.02408 AFIX 137 H59D 2 0.602692 0.909478 0.055467 -71.00000 -1.50000 H59E 2 0.664938 0.976687 0.117251 -71.00000 -1.50000 H59F 2 0.567918 0.875070 0.113141 -71.00000 -1.50000 AFIX 0 C60A 1 0.873401 0.863778 0.038636 -71.00000 0.11986 0.08976 = 0.05775 0.01532 0.00092 -0.00939 AFIX 137 H60D 2 0.914102 0.803449 0.018932 -71.00000 -1.50000 H60E 2 0.936743 0.919339 0.060594 -71.00000 -1.50000 H60F 2 0.824675 0.891474 0.009926 -71.00000 -1.50000 AFIX 0 C11A 1 1.136936 1.060503 0.167915 -51.00000 0.07685 0.08707 = 0.07369 0.04237 0.01050 0.00569 AFIX 23 H11C 2 1.051288 1.080480 0.162628 -51.00000 -1.20000 H11D 2 1.131750 0.982537 0.161943 -51.00000 -1.20000 AFIX 0 C12A 1 1.215288 1.095759 0.122353 -51.00000 0.08612 0.10672 = 0.08032 0.05286 0.01333 0.00618 AFIX 23 H12C 2 1.299657 1.072538 0.126265 -51.00000 -1.20000 H12D 2 1.175656 1.061632 0.083004 -51.00000 -1.20000 AFIX 0 C13A 1 1.225708 1.216793 0.130445 -51.00000 0.08085 0.10452 = 0.09849 0.06197 0.01190 0.00130 AFIX 23 H13C 2 1.144502 1.237818 0.117338 -51.00000 -1.20000 H13D 2 1.288161 1.238234 0.105961 -51.00000 -1.20000 AFIX 0 C14A 1 1.264639 1.276881 0.195369 -51.00000 0.07355 0.09277 = 0.10620 0.05439 0.01075 -0.00636 AFIX 23 H14C 2 1.355103 1.275087 0.204558 -51.00000 -1.20000 H14D 2 1.248624 1.351913 0.200255 -51.00000 -1.20000 AFIX 0 C15A 1 1.192981 1.227746 0.238250 -51.00000 0.06717 0.08328 = 0.09781 0.04261 0.01112 -0.01091 AFIX 23 H15C 2 1.230952 1.260108 0.278109 -51.00000 -1.20000 H15D 2 1.105785 1.245154 0.235427 -51.00000 -1.20000 AFIX 0 C36A 1 0.579908 0.441895 0.103043 -31.00000 0.10174 0.04980 = 0.08928 0.01655 0.04240 0.01371 AFIX 23 H36C 2 0.503506 0.413220 0.076673 -31.00000 -1.20000 H36D 2 0.621530 0.500634 0.089030 -31.00000 -1.20000 AFIX 0 C37A 1 0.706405 0.339796 0.041029 -31.00000 0.15620 0.10568 = 0.13799 0.01874 0.06224 0.06167 AFIX 23 H37C 2 0.717814 0.407536 0.028815 -31.00000 -1.20000 H37D 2 0.644515 0.290447 0.012761 -31.00000 -1.20000 AFIX 0 C38A 1 0.836005 0.290065 0.045978 -31.00000 0.16524 0.10770 = 0.15051 0.01918 0.06186 0.06572 AFIX 23 H38C 2 0.883835 0.294323 0.012725 -31.00000 -1.20000 H38D 2 0.887894 0.324496 0.082474 -31.00000 -1.20000 AFIX 0 C39A 1 0.786508 0.172375 0.045090 -31.00000 0.17006 0.09662 = 0.14961 0.01166 0.05356 0.07113 AFIX 23 H39C 2 0.721488 0.142773 0.012562 -31.00000 -1.20000 H39D 2 0.854740 0.126038 0.043104 -31.00000 -1.20000 AFIX 0 C40A 1 0.731781 0.188984 0.104804 -31.00000 0.17398 0.09525 = 0.14815 0.01606 0.04695 0.06620 AFIX 23 H40C 2 0.796249 0.227867 0.135726 -31.00000 -1.20000 H40D 2 0.707378 0.119315 0.113080 -31.00000 -1.20000 AFIX 0 C41A 1 0.614303 0.253499 0.104527 -31.00000 0.16415 0.08308 = 0.13498 0.01486 0.04158 0.05338 AFIX 23 H41C 2 0.553755 0.221521 0.070513 -31.00000 -1.20000 H41D 2 0.572415 0.255658 0.140134 -31.00000 -1.20000 AFIX 0 C53A 1 0.973314 0.602007 0.288074 -21.00000 0.11113 0.09604 = 0.13083 0.05292 0.01067 0.03853 AFIX 23 H53C 2 1.037693 0.663121 0.301266 -21.00000 -1.20000 H53D 2 0.928511 0.593875 0.321693 -21.00000 -1.20000 AFIX 0 C54A 1 1.031579 0.510883 0.268838 -21.00000 0.11682 0.11960 = 0.14016 0.05113 0.01564 0.03487 AFIX 23 H54C 2 1.008959 0.456404 0.290387 -21.00000 -1.20000 H54D 2 1.123271 0.527115 0.273520 -21.00000 -1.20000 AFIX 0 C55A 1 0.982894 0.473770 0.205329 -21.00000 0.12204 0.11040 = 0.13166 0.03781 0.02188 0.04135 AFIX 23 H55C 2 1.052682 0.458666 0.181381 -21.00000 -1.20000 H55D 2 0.924892 0.408459 0.199032 -21.00000 -1.20000 AFIX 0 C56A 1 0.916886 0.561072 0.189450 -21.00000 0.11051 0.09808 = 0.11726 0.02938 0.02268 0.04546 AFIX 23 H56C 2 0.972252 0.604262 0.170492 -21.00000 -1.20000 H56D 2 0.841751 0.531581 0.162362 -21.00000 -1.20000 AFIX 0 PART -1 C66 1 0.165813 0.337423 0.417501 10.50000 0.11657 0.27942 = 0.14220 -0.00620 -0.02845 -0.05165 AFIX 137 H66A 2 0.117002 0.330969 0.380219 10.50000 -1.50000 H66B 2 0.143562 0.275204 0.432783 10.50000 -1.50000 H66C 2 0.254732 0.342194 0.412232 10.50000 -1.50000 AFIX 0 C65 1 0.137546 0.438570 0.460660 10.50000 0.18273 0.27254 = 0.14632 -0.01168 -0.04100 -0.05785 AFIX 23 H65A 2 0.205628 0.460824 0.492485 10.50000 -1.20000 H65B 2 0.129538 0.497150 0.440743 10.50000 -1.20000 AFIX 0 C64 1 0.014687 0.411037 0.484578 10.50000 0.16845 0.32464 = 0.16291 -0.04584 -0.03076 -0.04842 AFIX 23 H64A 2 0.031225 0.389859 0.521661 10.50000 -1.20000 H64B 2 -0.036243 0.351898 0.456818 10.50000 -1.20000 AFIX 0 C63 1 -0.054350 0.512532 0.493786 10.50000 0.20069 0.34718 = 0.29733 -0.01619 -0.03701 -0.02206 AFIX 23 H63A 2 -0.008974 0.567974 0.478570 10.50000 -1.20000 H63B 2 -0.139711 0.496639 0.473684 10.50000 -1.20000 AFIX 0 C62 1 -0.058584 0.549556 0.559431 10.50000 0.15560 0.30108 = 0.30060 -0.03491 -0.00855 -0.04396 AFIX 23 H62A 2 0.026540 0.557628 0.579477 10.50000 -1.20000 H62B 2 -0.110357 0.496328 0.573661 10.50000 -1.20000 AFIX 0 C61 1 -0.114696 0.657115 0.572428 10.50000 0.12349 0.35050 = 0.36766 -0.03936 -0.09018 -0.00210 AFIX 137 H61A 2 -0.203536 0.644943 0.576821 10.50000 -1.50000 H61B 2 -0.104252 0.691986 0.540418 10.50000 -1.50000 H61C 2 -0.071724 0.702323 0.608253 10.50000 -1.50000 AFIX 0 HKLF 4 REM mo_20190111b_0m_a.res in P-1 REM wR2 = 0.1102, GooF = S = 1.097, Restrained GooF = 1.119 for all data REM R1 = 0.0540 for 11412 Fo > 4sig(Fo) and 0.0729 for all 13832 data REM 1032 parameters refined using 1566 restraints END WGHT 0.0375 5.2430 REM Highest difference peak 1.701, deepest hole -1.049, 1-sigma level 0.080 Q1 1 0.6961 0.7502 0.2503 11.00000 0.05 1.70 Q2 1 0.7569 0.6801 0.2589 11.00000 0.05 0.77 ; _shelx_res_checksum 60266 _shelx_hkl_file ; -2 0 0 128.97 3.96 -2 0 0 144.50 3.95 -2 0 0 134.76 3.99 -2 0 0 125.12 4.02 -2 0 0 142.22 3.96 -2 0 0 134.09 3.95 2 0 0 141.94 3.99 2 0 0 138.47 3.99 2 0 0 139.72 3.95 2 0 0 152.64 3.98 2 0 0 136.53 3.97 -3 0 0 81.14 2.50 -3 0 0 84.28 2.42 -3 0 0 81.82 2.46 -3 0 0 83.29 2.44 -3 0 0 85.25 2.43 -3 0 0 85.26 2.41 3 0 0 79.72 2.41 3 0 0 80.58 2.50 3 0 0 77.57 2.46 3 0 0 79.94 2.50 3 0 0 88.43 2.47 -4 0 0 35.75 1.14 -4 0 0 33.40 1.18 -4 0 0 36.55 1.25 -4 0 0 35.03 1.25 -4 0 0 36.19 1.10 -4 0 0 34.59 1.16 -4 0 0 35.69 1.13 4 0 0 33.71 1.24 4 0 0 36.93 1.19 4 0 0 33.13 1.20 4 0 0 33.95 1.26 4 0 0 34.65 1.12 -5 0 0 20.26 0.81 -5 0 0 19.57 0.99 -5 0 0 19.71 0.87 -5 0 0 20.07 0.94 -5 0 0 19.95 0.74 -5 0 0 20.07 0.81 -5 0 0 20.47 0.85 5 0 0 19.80 0.89 5 0 0 19.07 0.97 5 0 0 18.81 0.92 -6 0 0 14.95 0.78 -6 0 0 15.86 0.85 -6 0 0 16.05 0.79 -6 0 0 15.60 0.71 -6 0 0 15.64 0.79 -6 0 0 14.52 1.03 -6 0 0 15.02 0.94 -6 0 0 15.39 0.69 -6 0 0 14.89 0.89 6 0 0 14.14 0.90 6 0 0 15.43 0.95 6 0 0 14.43 1.19 -7 0 0 34.10 1.24 -7 0 0 36.25 1.60 -7 0 0 35.19 1.34 -7 0 0 35.34 1.41 -7 0 0 34.96 1.43 -7 0 0 35.99 1.33 -7 0 0 35.54 1.23 -7 0 0 35.25 1.34 7 0 0 32.65 1.45 7 0 0 35.54 1.60 7 0 0 35.31 1.55 -8 0 0 19.19 0.94 -8 0 0 16.99 1.06 -8 0 0 16.09 1.23 -8 0 0 18.68 0.94 -8 0 0 19.69 1.20 -8 0 0 17.87 1.46 -8 0 0 18.65 1.11 -8 0 0 18.77 1.11 8 0 0 17.22 1.27 8 0 0 19.72 1.43 -9 0 0 5.34 0.77 -9 0 0 3.86 1.08 -9 0 0 2.82 0.73 -9 0 0 3.31 0.72 -9 0 0 4.17 0.61 -9 0 0 4.47 0.79 -9 0 0 2.53 0.51 -9 0 0 3.83 0.66 9 0 0 5.66 1.19 -10 0 0 0.90 0.40 -10 0 0 0.27 0.69 -10 0 0 1.29 0.56 -10 0 0 0.98 1.02 -10 0 0 1.33 0.60 -10 0 0 0.98 0.41 -10 0 0 0.53 0.45 -10 0 0 0.99 0.67 10 0 0 2.32 0.93 -11 0 0 4.61 0.83 -11 0 0 5.03 0.80 -11 0 0 5.31 0.84 -11 0 0 3.97 0.73 -11 0 0 6.34 1.42 -11 0 0 3.98 0.83 -11 0 0 3.38 0.57 -11 0 0 4.45 0.77 -12 0 0 1.24 0.72 -12 0 0 1.53 1.33 -12 0 0 1.49 0.63 -12 0 0 -0.12 0.72 -12 0 0 -0.29 0.43 -12 0 0 -0.05 0.78 -12 0 0 0.18 0.56 -12 0 0 0.40 0.45 -13 0 0 1.23 0.52 -13 0 0 2.92 0.73 -13 0 0 0.96 0.64 -13 0 0 2.50 0.84 -13 0 0 0.10 0.51 -13 0 0 1.52 0.78 -13 1 0 -0.60 0.59 -13 1 0 1.82 0.79 -13 1 0 1.12 0.66 -13 1 0 0.28 0.78 -12 1 0 2.32 0.59 -12 1 0 3.85 0.81 -12 1 0 3.01 0.52 -12 1 0 3.16 0.89 -12 1 0 2.35 0.53 11 -1 0 2.02 1.04 -11 1 0 1.88 1.05 -11 1 0 1.26 0.47 -11 1 0 1.54 0.69 -11 1 0 1.23 0.45 -11 1 0 1.16 0.76 -11 1 0 1.30 0.59 -11 1 0 1.96 0.73 -11 1 0 1.45 0.52 10 -1 0 5.21 1.20 -10 1 0 6.74 0.85 -10 1 0 5.25 1.30 -10 1 0 4.68 1.06 -10 1 0 7.20 1.11 -10 1 0 4.94 0.95 -10 1 0 4.75 0.90 -10 1 0 5.35 0.77 -10 1 0 5.66 0.92 9 -1 0 7.74 1.25 -9 1 0 7.51 1.16 -9 1 0 7.58 0.93 -9 1 0 8.18 0.98 -9 1 0 4.97 1.14 -9 1 0 6.52 1.03 -9 1 0 8.58 0.81 -9 1 0 8.34 0.91 8 -1 0 11.18 1.19 8 -1 0 13.47 1.35 -8 1 0 9.91 0.89 -8 1 0 9.46 1.32 -8 1 0 11.90 0.92 -8 1 0 8.85 1.30 -8 1 0 12.19 1.11 -8 1 0 11.84 0.81 -8 1 0 11.99 0.87 -8 1 0 9.49 1.20 7 -1 0 20.97 1.30 7 -1 0 21.36 1.20 -7 1 0 21.86 1.05 -7 1 0 22.02 1.00 -7 1 0 20.85 1.30 -7 1 0 20.96 1.09 -7 1 0 21.76 0.91 -7 1 0 21.74 0.98 -7 1 0 22.57 1.13 -7 1 0 21.99 0.96 6 -1 0 6.29 0.77 6 -1 0 7.81 1.42 -6 1 0 4.99 0.86 -6 1 0 7.53 0.53 -6 1 0 6.17 0.65 -6 1 0 6.29 0.71 -6 1 0 4.61 0.58 -6 1 0 6.91 0.61 -6 1 0 5.99 0.79 -6 1 0 5.73 0.70 -6 1 0 6.37 0.58 5 -1 0 41.78 1.45 5 -1 0 40.48 1.50 5 -1 0 41.35 1.50 -5 1 0 42.76 1.36 -5 1 0 44.28 1.51 -5 1 0 42.50 1.41 -5 1 0 43.50 1.36 -5 1 0 42.73 1.38 -5 1 0 41.23 1.49 -5 1 0 41.70 1.32 -5 1 0 43.32 1.35 -5 1 0 41.55 1.42 4 -1 0 15.75 0.80 4 -1 0 15.70 0.79 4 -1 0 16.53 0.75 -4 1 0 16.88 0.78 -4 1 0 16.34 0.71 -4 1 0 16.50 0.65 -4 1 0 15.52 0.78 -4 1 0 16.34 0.62 -4 1 0 16.80 0.62 -4 1 0 16.08 0.68 -4 1 0 16.08 0.72 3 -1 0 169.19 4.78 3 -1 0 162.77 4.79 3 -1 0 167.71 4.78 3 -1 0 157.27 4.80 -3 1 0 159.72 4.72 -3 1 0 170.62 4.81 -3 1 0 161.56 4.76 -3 1 0 166.73 4.72 -3 1 0 168.51 4.74 -3 1 0 168.58 4.74 -3 1 0 159.83 4.78 2 -1 0 0.20 0.25 2 -1 0 0.15 0.31 2 -1 0 0.03 0.24 2 -1 0 0.15 0.26 2 -1 0 0.20 0.12 -2 1 0 -0.23 0.33 -2 1 0 0.39 0.13 -2 1 0 0.24 0.14 -2 1 0 0.14 0.44 -2 1 0 0.27 0.11 -2 -1 0 448.08 12.81 2 1 0 438.00 12.80 -3 -1 0 57.28 2.02 -3 -1 0 55.35 1.67 -3 -1 0 54.68 1.67 -3 -1 0 55.10 1.77 -3 -1 0 57.15 1.73 -3 -1 0 52.67 1.70 -3 -1 0 55.94 1.65 3 1 0 54.34 1.97 3 1 0 53.42 1.77 3 1 0 54.06 1.73 3 1 0 53.96 1.74 3 1 0 53.92 1.67 3 1 0 58.50 1.70 3 1 0 55.19 1.65 3 1 0 53.84 1.67 -4 -1 0 18.79 0.89 -4 -1 0 19.16 0.73 -4 -1 0 19.65 0.83 -4 -1 0 18.95 0.72 -4 -1 0 19.47 0.75 -4 -1 0 17.76 0.79 -4 -1 0 18.37 1.13 -4 -1 0 19.16 0.64 4 1 0 18.80 0.74 4 1 0 19.70 0.79 4 1 0 18.06 0.71 4 1 0 19.14 0.85 4 1 0 17.25 1.03 4 1 0 18.23 0.84 -5 -1 0 30.64 1.05 -5 -1 0 31.03 1.08 -5 -1 0 28.08 1.13 -5 -1 0 30.48 0.96 -5 -1 0 31.58 1.21 -5 -1 0 30.24 1.26 -5 -1 0 29.18 1.43 -5 -1 0 29.83 1.08 5 1 0 28.75 1.20 5 1 0 29.32 1.19 5 1 0 29.90 1.33 5 1 0 29.48 1.05 5 1 0 28.80 1.06 5 1 0 30.76 1.15 -6 -1 0 43.11 1.42 -6 -1 0 42.30 1.56 -6 -1 0 39.27 1.70 -6 -1 0 39.66 1.46 -6 -1 0 41.06 1.39 -6 -1 0 41.45 1.42 -6 -1 0 42.62 1.63 -6 -1 0 41.89 1.29 6 1 0 40.47 1.37 6 1 0 39.10 1.49 6 1 0 38.41 1.76 6 1 0 41.87 1.55 6 1 0 39.87 1.59 -7 -1 0 3.29 0.57 -7 -1 0 4.34 0.82 -7 -1 0 4.39 0.55 -7 -1 0 4.41 0.84 -7 -1 0 3.00 0.62 7 1 0 4.15 0.75 7 1 0 5.18 1.10 7 1 0 4.85 1.07 -8 -1 0 14.26 0.78 -8 -1 0 12.38 1.15 -8 -1 0 14.76 1.08 -8 -1 0 13.42 1.05 -8 -1 0 13.45 1.03 -8 -1 0 13.43 1.06 -8 -1 0 12.04 0.89 -8 -1 0 12.97 1.42 8 1 0 14.91 1.36 8 1 0 14.71 1.38 -9 -1 0 0.79 0.36 -9 -1 0 1.25 0.58 -9 -1 0 0.39 0.56 -9 -1 0 0.67 0.42 -9 -1 0 0.46 0.47 -9 -1 0 -0.44 0.73 -9 -1 0 -0.39 1.04 -9 -1 0 0.47 0.66 9 1 0 1.38 0.90 9 1 0 1.19 1.02 -10 -1 0 11.63 0.79 -10 -1 0 11.12 1.04 -10 -1 0 11.69 1.02 -10 -1 0 14.16 1.12 -10 -1 0 11.09 0.86 -10 -1 0 11.37 1.14 -10 -1 0 13.32 1.14 -10 -1 0 13.02 1.47 -11 -1 0 0.03 0.58 -11 -1 0 1.12 0.70 -11 -1 0 0.39 0.62 -11 -1 0 0.30 0.62 -11 -1 0 -0.03 0.38 -11 -1 0 0.91 0.44 -11 -1 0 0.27 0.78 -11 -1 0 0.74 1.08 -12 -1 0 1.73 0.48 -12 -1 0 1.01 0.58 -12 -1 0 0.90 0.42 -12 -1 0 1.73 0.68 -12 -1 0 2.87 0.79 -12 -1 0 1.33 0.83 -12 -1 0 2.65 0.69 -13 -1 0 -0.15 0.50 -13 -1 0 -0.48 0.63 -13 -1 0 -0.49 0.72 -13 -1 0 1.66 0.87 13 -2 0 2.85 1.34 -13 2 0 2.49 0.67 -13 2 0 2.01 1.32 -13 2 0 1.89 0.85 12 -2 0 1.99 1.13 -12 2 0 1.94 0.74 -12 2 0 2.28 1.08 -12 2 0 1.52 0.77 -12 2 0 0.27 0.77 -12 2 0 0.78 0.57 -12 2 0 1.96 0.96 11 -2 0 7.90 1.41 -11 2 0 4.70 0.81 -11 2 0 6.59 1.24 -11 2 0 5.92 0.84 -11 2 0 4.88 0.95 -11 2 0 5.26 0.96 -11 2 0 5.13 1.34 -11 2 0 6.47 0.98 -11 2 0 4.44 0.84 10 -2 0 3.95 1.00 -10 2 0 2.13 0.73 -10 2 0 2.70 0.47 -10 2 0 4.44 0.87 -10 2 0 3.76 1.03 -10 2 0 3.73 0.70 -10 2 0 3.50 0.55 -10 2 0 3.60 0.67 -10 2 0 3.08 0.46 9 -2 0 6.60 1.24 -9 2 0 4.64 0.74 -9 2 0 5.97 0.94 -9 2 0 6.79 0.89 -9 2 0 6.56 1.19 -9 2 0 6.46 0.81 -9 2 0 4.64 0.78 -9 2 0 6.18 0.85 -9 2 0 6.17 1.08 8 -2 0 5.99 1.15 8 -2 0 8.21 1.32 -8 2 0 8.23 0.81 -8 2 0 7.06 0.85 -8 2 0 4.57 1.23 -8 2 0 6.05 0.73 -8 2 0 6.20 1.07 -8 2 0 7.05 0.73 -8 2 0 6.53 0.83 -8 2 0 4.70 0.98 7 -2 0 14.43 1.21 7 -2 0 14.06 1.08 -7 2 0 14.20 0.83 -7 2 0 14.40 0.79 -7 2 0 13.55 0.87 -7 2 0 14.54 1.00 -7 2 0 12.53 1.10 -7 2 0 13.21 0.91 -7 2 0 14.83 0.77 -7 2 0 13.50 0.98 6 -2 0 82.52 2.65 -6 2 0 84.26 2.57 -6 2 0 85.47 2.56 -6 2 0 81.02 2.50 -6 2 0 85.20 2.61 -6 2 0 84.30 2.61 -6 2 0 84.45 2.66 -6 2 0 85.52 2.71 -6 2 0 81.27 2.50 5 -2 0 40.48 1.50 5 -2 0 43.07 1.55 5 -2 0 42.84 1.50 5 -2 0 42.92 1.52 -5 2 0 43.14 1.50 -5 2 0 43.70 1.46 -5 2 0 42.98 1.36 -5 2 0 44.47 1.43 -5 2 0 44.83 1.42 -5 2 0 43.36 1.35 -5 2 0 45.65 1.55 4 -2 0 124.07 3.81 4 -2 0 127.29 3.85 4 -2 0 122.67 3.75 4 -2 0 130.74 3.82 4 -2 0 126.42 3.96 -4 2 0 125.97 3.74 -4 2 0 125.13 3.73 -4 2 0 138.17 4.04 -4 2 0 126.63 3.81 -4 2 0 133.11 3.78 -4 2 0 131.57 3.80 -4 2 0 141.00 3.87 -4 2 0 132.29 3.78 3 -2 0 1.75 0.61 3 -2 0 2.45 0.40 3 -2 0 2.77 0.54 3 -2 0 2.35 0.40 3 -2 0 2.74 0.37 -3 2 0 2.88 0.34 -3 2 0 1.83 0.38 -3 2 0 2.08 0.68 -3 2 0 1.98 0.52 -3 2 0 2.19 0.44 -3 2 0 1.98 0.21 2 -2 0 254.37 7.55 2 -2 0 269.95 7.85 2 -2 0 248.29 7.55 -2 2 0 283.04 7.90 1 -2 0 127.62 3.99 1 -2 0 147.10 3.98 -1 2 0 142.28 3.98 -1 2 0 137.12 3.98 -1 2 0 147.66 4.00 -1 2 0 140.89 4.00 -1 2 0 134.03 3.98 0 -2 0 176.47 5.32 0 2 0 171.82 5.25 0 2 0 165.54 4.87 -1 -2 0 1.76 0.20 -1 -2 0 0.93 0.66 -1 -2 0 1.94 0.30 -1 -2 0 1.49 0.27 -1 -2 0 1.62 0.28 -1 -2 0 1.75 0.23 -1 -2 0 1.93 0.22 -1 -2 0 1.69 0.23 1 2 0 2.39 0.23 1 2 0 1.63 0.64 1 2 0 1.84 0.15 1 2 0 1.45 0.28 1 2 0 1.88 0.33 1 2 0 1.85 0.20 -2 -2 0 209.49 5.99 -2 -2 0 179.17 5.47 -2 -2 0 183.47 5.43 -2 -2 0 191.39 5.41 -2 -2 0 191.27 5.45 -2 -2 0 191.37 5.41 -2 -2 0 180.67 5.46 2 2 0 190.58 5.45 2 2 0 180.49 5.45 2 2 0 203.13 5.95 2 2 0 195.15 5.44 2 2 0 187.63 5.48 2 2 0 187.56 5.41 2 2 0 187.52 5.45 -3 -2 0 70.97 2.21 -3 -2 0 70.28 2.05 -3 -2 0 69.70 2.10 -3 -2 0 68.74 2.15 -3 -2 0 71.41 2.11 -3 -2 0 72.04 2.68 -3 -2 0 72.11 2.05 -3 -2 0 67.79 2.09 -3 -2 0 73.92 2.16 3 2 0 68.67 2.15 3 2 0 70.44 2.04 3 2 0 70.01 2.11 3 2 0 70.37 2.64 3 2 0 71.45 2.12 3 2 0 70.38 2.17 3 2 0 73.32 2.10 -4 -2 0 16.86 0.58 -4 -2 0 17.01 0.57 -4 -2 0 17.57 0.80 -4 -2 0 17.46 0.69 -4 -2 0 17.96 0.70 -4 -2 0 17.58 0.73 -4 -2 0 15.79 0.77 -4 -2 0 17.27 1.42 -4 -2 0 16.81 0.88 4 2 0 17.99 0.69 4 2 0 16.78 0.80 4 2 0 16.73 0.72 4 2 0 15.04 1.27 4 2 0 16.80 0.72 4 2 0 17.85 0.87 -5 -2 0 47.90 2.19 -5 -2 0 45.32 1.59 -5 -2 0 48.01 1.63 -5 -2 0 48.28 1.39 -5 -2 0 46.15 1.50 -5 -2 0 46.01 1.39 -5 -2 0 49.37 1.72 -5 -2 0 47.61 1.54 -5 -2 0 45.79 1.51 -5 -2 0 46.85 1.39 5 2 0 48.33 1.67 5 2 0 46.85 1.50 5 2 0 44.24 2.04 5 2 0 44.76 1.63 5 2 0 46.30 1.52 -6 -2 0 -0.68 0.74 -6 -2 0 0.12 0.38 -6 -2 0 -0.41 0.95 -6 -2 0 0.04 0.65 -6 -2 0 0.32 0.20 -6 -2 0 0.50 0.19 -6 -2 0 -0.34 0.46 -6 -2 0 0.33 0.42 -6 -2 0 0.65 0.36 6 2 0 0.50 0.75 6 2 0 0.44 0.34 6 2 0 0.42 0.77 6 2 0 0.60 0.41 6 2 0 0.48 0.58 -7 -2 0 18.77 0.73 -7 -2 0 17.86 0.68 -7 -2 0 18.35 1.02 -7 -2 0 17.02 0.98 -7 -2 0 18.84 1.06 -7 -2 0 18.12 0.65 -7 -2 0 15.79 1.79 -7 -2 0 16.58 1.36 7 2 0 16.71 0.97 7 2 0 15.60 1.52 7 2 0 17.58 1.29 7 2 0 20.62 1.40 7 2 0 18.21 0.97 -8 -2 0 0.53 0.24 -8 -2 0 0.26 0.73 -8 -2 0 -0.45 1.03 -8 -2 0 1.62 0.53 -8 -2 0 0.79 0.63 -8 -2 0 0.85 0.27 -8 -2 0 1.35 0.29 -8 -2 0 0.79 0.57 -8 -2 0 -0.50 0.99 8 2 0 -0.49 0.83 8 2 0 2.30 0.95 8 2 0 1.93 0.87 -9 -2 0 12.61 1.08 -9 -2 0 12.40 0.69 -9 -2 0 11.65 0.57 -9 -2 0 12.05 1.03 -9 -2 0 12.42 1.11 -9 -2 0 10.02 1.47 9 2 0 13.79 1.41 9 2 0 12.82 1.54 -10 -2 0 1.38 0.97 -10 -2 0 0.20 0.58 -10 -2 0 0.08 0.67 -10 -2 0 0.41 0.55 -10 -2 0 -0.15 0.31 -10 -2 0 0.17 0.99 -10 -2 0 -0.05 0.42 -10 -2 0 0.33 0.74 -10 -2 0 -0.20 0.24 10 2 0 0.61 0.89 -11 -2 0 1.38 0.54 -11 -2 0 3.01 1.11 -11 -2 0 2.28 0.63 -11 -2 0 2.15 0.47 -11 -2 0 2.58 0.75 -11 -2 0 2.32 0.85 -11 -2 0 2.68 0.66 -12 -2 0 1.84 0.68 -12 -2 0 -0.32 0.65 -12 -2 0 -0.40 0.78 -12 -2 0 -0.10 0.54 -12 -2 0 0.64 0.47 -13 -2 0 0.13 0.73 -13 -2 0 1.25 0.56 -13 -2 0 2.02 0.75 -13 -2 0 0.26 0.87 -13 -2 0 0.15 0.65 13 -3 0 1.37 1.31 -13 3 0 -0.50 0.51 -13 3 0 -0.76 0.60 -13 3 0 1.03 0.80 -13 3 0 0.07 0.82 -13 3 0 1.29 0.61 -12 3 0 1.62 0.58 -12 3 0 1.68 0.49 -12 3 0 1.68 0.49 -12 3 0 1.83 0.80 -12 3 0 3.02 0.58 -12 3 0 2.39 0.74 -12 3 0 3.02 0.78 11 -3 0 7.94 1.43 -11 3 0 7.58 0.95 -11 3 0 8.17 1.05 -11 3 0 6.38 0.85 -11 3 0 6.20 0.87 -11 3 0 7.42 1.30 -11 3 0 6.25 1.32 -11 3 0 6.28 1.06 -11 3 0 5.32 1.14 10 -3 0 3.45 1.00 -10 3 0 1.93 0.42 -10 3 0 2.74 0.52 -10 3 0 1.53 0.69 -10 3 0 2.78 0.51 -10 3 0 3.19 0.94 -10 3 0 2.70 0.70 -10 3 0 2.31 0.45 -10 3 0 3.11 0.67 9 -3 0 11.61 1.31 -9 3 0 13.43 1.06 -9 3 0 14.55 0.91 -9 3 0 10.77 1.07 -9 3 0 13.33 0.87 -9 3 0 12.74 0.91 -9 3 0 13.21 1.24 -9 3 0 11.49 1.33 -9 3 0 10.31 1.14 8 -3 0 12.34 1.24 -8 3 0 11.50 1.10 -8 3 0 10.97 1.24 -8 3 0 14.36 0.87 -8 3 0 12.48 1.01 -8 3 0 14.57 0.82 -8 3 0 13.69 1.20 -8 3 0 11.80 0.87 -8 3 0 11.11 1.01 7 -3 0 36.73 1.58 7 -3 0 37.37 1.65 -7 3 0 36.04 1.55 -7 3 0 38.03 1.31 -7 3 0 37.84 1.49 -7 3 0 37.55 1.28 -7 3 0 40.04 1.44 -7 3 0 35.56 1.46 6 -3 0 1.37 0.62 6 -3 0 1.19 0.62 6 -3 0 1.59 1.01 6 -3 0 1.49 0.31 -6 3 0 1.94 0.71 -6 3 0 1.23 0.45 -6 3 0 1.10 0.34 -6 3 0 1.12 0.79 -6 3 0 1.63 0.30 -6 3 0 1.31 0.58 -6 3 0 1.11 0.50 -6 3 0 1.42 0.25 5 -3 0 74.20 2.34 5 -3 0 70.78 2.69 5 -3 0 74.08 2.26 5 -3 0 72.44 2.66 5 -3 0 72.74 2.39 -5 3 0 78.23 2.31 -5 3 0 77.27 2.80 -5 3 0 74.20 2.21 -5 3 0 79.85 2.42 -5 3 0 73.94 2.16 -5 3 0 78.47 2.32 -5 3 0 76.22 2.33 -5 3 0 73.79 2.24 -5 3 0 75.10 2.17 4 -3 0 54.85 1.65 4 -3 0 53.57 2.15 4 -3 0 52.80 1.69 4 -3 0 53.75 1.76 4 -3 0 55.37 1.75 -4 3 0 53.04 1.58 -4 3 0 53.83 1.63 -4 3 0 52.22 1.58 -4 3 0 53.13 1.69 -4 3 0 56.39 1.70 -4 3 0 55.80 2.28 -4 3 0 57.55 1.77 -4 3 0 51.80 1.59 3 -3 0 256.20 7.49 3 -3 0 265.42 7.49 3 -3 0 274.03 7.93 3 -3 0 252.04 7.43 3 -3 0 253.94 7.43 -3 3 0 274.82 7.50 -3 3 0 242.22 7.42 -3 3 0 260.44 7.40 -3 3 0 253.38 7.39 -3 3 0 288.87 8.01 -3 3 0 262.88 7.47 -3 3 0 237.55 7.42 2 -3 0 0.87 0.19 2 -3 0 1.02 0.21 2 -3 0 0.91 1.00 2 -3 0 0.73 0.17 2 -3 0 1.43 0.40 -2 3 0 0.73 0.49 -2 3 0 1.04 0.20 -2 3 0 0.78 0.18 -2 3 0 0.41 0.18 -2 3 0 -0.13 1.00 1 -3 0 167.29 4.77 1 -3 0 156.87 4.77 1 -3 0 174.91 4.77 1 -3 0 163.35 4.77 -1 3 0 174.48 4.78 -1 3 0 159.91 4.76 -1 3 0 164.89 4.80 -1 3 0 182.26 5.53 -1 3 0 166.77 4.77 -1 3 0 159.08 4.77 -1 3 0 166.21 4.77 0 -3 0 88.93 2.48 0 -3 0 85.24 2.49 0 -3 0 90.95 3.38 0 -3 0 82.31 2.48 0 3 0 86.58 2.48 0 3 0 86.55 2.53 0 3 0 83.94 2.49 0 3 0 83.72 2.49 0 3 0 84.88 3.37 0 3 0 83.42 2.48 0 3 0 85.63 2.49 -1 -3 0 36.58 1.13 -1 -3 0 34.65 1.22 -1 -3 0 35.56 1.17 -1 -3 0 37.66 1.13 -1 -3 0 37.08 1.16 -1 -3 0 38.01 1.12 -1 -3 0 36.70 2.24 1 3 0 35.82 1.20 1 3 0 37.05 1.19 1 3 0 36.40 1.17 1 3 0 37.02 1.12 1 3 0 34.67 1.11 1 3 0 37.26 1.13 1 3 0 35.61 1.13 1 3 0 35.66 2.15 -2 -3 0 16.65 0.66 -2 -3 0 16.40 0.62 -2 -3 0 16.11 0.67 -2 -3 0 16.62 0.59 -2 -3 0 17.78 1.71 -2 -3 0 15.61 0.79 -2 -3 0 16.99 0.66 -2 -3 0 17.27 0.60 2 3 0 15.91 0.65 2 3 0 16.46 0.68 2 3 0 18.30 0.70 2 3 0 17.13 0.59 2 3 0 13.69 1.60 2 3 0 16.44 0.59 -3 -3 0 18.42 0.88 -3 -3 0 19.71 0.75 -3 -3 0 19.47 1.73 -3 -3 0 19.39 0.73 -3 -3 0 18.75 0.76 -3 -3 0 18.22 0.64 -3 -3 0 18.79 0.65 -3 -3 0 18.50 0.81 3 3 0 18.12 0.63 3 3 0 19.80 0.78 3 3 0 20.99 0.76 3 3 0 18.18 0.76 3 3 0 17.83 0.63 3 3 0 19.10 1.59 3 3 0 18.86 0.75 3 3 0 19.03 0.86 -4 -3 0 88.65 2.61 -4 -3 0 86.38 2.72 -4 -3 0 91.13 2.61 -4 -3 0 93.59 2.74 -4 -3 0 90.53 2.69 -4 -3 0 91.51 2.82 -4 -3 0 86.09 2.66 -4 -3 0 91.40 3.47 4 3 0 92.46 2.78 4 3 0 86.46 2.73 4 3 0 90.45 3.39 4 3 0 89.07 2.59 4 3 0 87.71 2.69 4 3 0 87.87 2.58 4 3 0 89.93 2.70 4 3 0 94.53 2.67 -5 -3 0 3.27 0.37 -5 -3 0 3.05 1.23 -5 -3 0 4.43 0.65 -5 -3 0 4.81 0.76 -5 -3 0 3.74 0.68 -5 -3 0 3.72 0.73 -5 -3 0 4.22 0.40 5 3 0 3.96 1.05 5 3 0 3.61 0.62 5 3 0 5.34 0.89 5 3 0 4.47 0.73 5 3 0 4.72 0.63 5 3 0 5.56 0.62 -6 -3 0 22.63 0.99 -6 -3 0 24.15 1.01 -6 -3 0 24.00 1.08 -6 -3 0 20.03 3.44 -6 -3 0 22.79 1.44 -6 -3 0 22.35 0.82 -6 -3 0 22.85 1.15 -6 -3 0 22.24 0.79 -6 -3 0 22.78 1.17 6 3 0 22.25 1.03 6 3 0 21.97 1.25 6 3 0 24.54 1.02 6 3 0 24.72 1.32 6 3 0 17.53 2.55 -7 -3 0 0.06 0.26 -7 -3 0 0.08 0.51 -7 -3 0 0.58 0.55 -7 -3 0 -0.75 0.68 -7 -3 0 1.02 0.45 -7 -3 0 0.29 0.28 -7 -3 0 -1.04 1.33 7 3 0 1.19 0.83 7 3 0 -0.49 0.45 7 3 0 0.08 1.05 7 3 0 0.95 0.56 7 3 0 0.81 0.89 -8 -3 0 10.62 0.64 -8 -3 0 10.23 1.69 -8 -3 0 12.19 1.13 -8 -3 0 13.87 1.05 -8 -3 0 9.58 1.45 -8 -3 0 11.32 0.62 -8 -3 0 10.35 1.28 -8 -3 0 10.51 1.04 8 3 0 12.87 1.63 8 3 0 12.31 1.82 8 3 0 13.40 1.39 8 3 0 13.53 1.00 8 3 0 10.69 1.02 -9 -3 0 -0.78 1.24 -9 -3 0 0.66 0.50 -9 -3 0 -0.25 0.47 -9 -3 0 0.67 0.78 -9 -3 0 0.55 0.57 -9 -3 0 -0.06 0.72 -9 -3 0 -0.37 0.97 9 3 0 1.78 1.17 9 3 0 0.23 1.03 9 3 0 1.96 0.97 -10 -3 0 1.40 0.31 -10 -3 0 1.77 0.69 -10 -3 0 2.18 0.63 -10 -3 0 1.64 0.56 -10 -3 0 1.62 0.30 -10 -3 0 1.56 0.76 -10 -3 0 1.25 0.53 -10 -3 0 2.69 1.06 10 3 0 3.28 1.01 -11 -3 0 1.30 0.66 -11 -3 0 0.27 0.58 -11 -3 0 0.16 0.31 -11 -3 0 0.37 0.52 -11 -3 0 -0.01 0.70 -11 -3 0 0.30 0.30 -11 -3 0 0.36 0.44 -11 -3 0 1.10 0.85 11 3 0 2.36 1.06 -12 -3 0 1.54 0.33 -12 -3 0 0.68 0.33 -12 -3 0 1.28 0.49 -12 -3 0 2.73 0.70 -12 -3 0 0.83 0.59 -12 -3 0 0.28 0.63 -13 -3 0 0.15 0.66 -13 -3 0 -0.69 0.65 -13 -3 0 2.05 0.79 13 -4 0 2.44 1.48 -13 4 0 3.09 1.13 -13 4 0 0.72 0.48 -13 4 0 1.68 1.02 -13 4 0 1.65 0.84 -13 4 0 0.26 0.55 -13 4 0 0.18 0.81 12 -4 0 5.08 1.27 -12 4 0 5.27 0.90 -12 4 0 3.73 0.84 -12 4 0 4.19 0.82 -12 4 0 3.04 0.52 -12 4 0 4.94 0.91 -12 4 0 3.79 0.64 -12 4 0 3.02 0.48 11 -4 0 1.50 1.10 -11 4 0 0.79 0.96 -11 4 0 0.15 0.40 -11 4 0 0.18 0.53 -11 4 0 0.20 0.73 -11 4 0 0.27 0.70 -11 4 0 0.18 0.45 -11 4 0 0.51 0.75 -11 4 0 0.86 0.49 10 -4 0 10.67 1.34 -10 4 0 10.13 0.84 -10 4 0 11.40 1.10 -10 4 0 9.60 1.19 -10 4 0 10.45 1.23 -10 4 0 8.83 1.03 -10 4 0 10.93 0.83 -10 4 0 9.25 0.78 -10 4 0 8.26 1.09 9 -4 0 0.84 0.94 -9 4 0 0.67 0.64 -9 4 0 0.99 0.42 -9 4 0 -0.52 0.70 -9 4 0 -0.15 0.63 -9 4 0 0.85 0.50 -9 4 0 0.71 0.42 -9 4 0 0.72 0.34 -9 4 0 0.75 1.25 8 -4 0 20.92 1.44 8 -4 0 17.95 1.24 -8 4 0 18.36 0.73 -8 4 0 21.02 1.00 -8 4 0 19.55 1.24 -8 4 0 19.32 1.28 -8 4 0 20.26 0.89 -8 4 0 19.14 1.17 -8 4 0 21.99 1.19 7 -4 0 3.77 0.87 7 -4 0 2.77 0.42 7 -4 0 1.51 0.89 -7 4 0 2.24 0.24 -7 4 0 2.34 0.60 -7 4 0 2.76 1.15 -7 4 0 2.05 0.46 -7 4 0 2.67 0.67 -7 4 0 3.05 0.54 -7 4 0 1.70 0.25 -7 4 0 1.86 0.71 6 -4 0 51.53 1.84 6 -4 0 47.48 2.24 6 -4 0 50.33 1.65 -6 4 0 51.05 1.53 -6 4 0 50.39 1.62 -6 4 0 48.92 1.55 -6 4 0 52.15 2.48 -6 4 0 53.42 1.86 -6 4 0 54.09 1.74 -6 4 0 51.64 1.72 -6 4 0 49.63 1.73 -6 4 0 50.95 1.52 5 -4 0 1.29 0.58 5 -4 0 1.01 0.28 5 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-1 4 0 179.01 5.10 -1 4 0 174.43 5.10 -1 4 0 170.18 5.10 0 -4 0 67.49 2.03 0 -4 0 71.25 3.03 0 -4 0 70.42 2.03 0 -4 0 66.54 2.05 0 -4 0 67.73 2.03 0 -4 0 70.38 2.03 0 4 0 69.83 2.03 0 4 0 67.45 2.03 0 4 0 70.57 2.08 0 4 0 68.44 2.04 0 4 0 67.08 2.97 0 4 0 70.65 2.03 0 4 0 66.98 2.03 -1 -4 0 15.38 0.59 -1 -4 0 15.39 1.80 -1 -4 0 16.23 0.58 -1 -4 0 15.45 0.59 -1 -4 0 14.64 0.70 -1 -4 0 14.57 0.65 -1 -4 0 15.25 0.62 1 4 0 14.40 0.59 1 4 0 13.79 1.79 1 4 0 15.12 0.55 1 4 0 15.02 0.64 1 4 0 15.08 0.58 1 4 0 15.83 0.59 1 4 0 15.94 0.68 -2 -4 0 10.53 0.48 -2 -4 0 9.89 0.49 -2 -4 0 10.94 0.47 -2 -4 0 9.17 0.68 -2 -4 0 10.08 0.54 -2 -4 0 10.32 0.54 -2 -4 0 12.08 1.50 2 4 0 11.09 0.59 2 4 0 12.55 1.68 2 4 0 10.57 0.56 2 4 0 9.75 0.46 2 4 0 9.49 0.49 2 4 0 10.22 0.66 2 4 0 10.61 0.47 -3 -4 0 46.04 2.60 -3 -4 0 48.24 1.44 -3 -4 0 46.40 1.45 -3 -4 0 48.74 1.52 -3 -4 0 46.46 1.49 -3 -4 0 47.71 1.63 -3 -4 0 47.74 1.51 -3 -4 0 48.45 1.45 3 4 0 48.67 1.60 3 4 0 48.23 2.48 3 4 0 46.68 1.44 3 4 0 45.83 1.51 3 4 0 47.94 1.52 3 4 0 48.48 1.55 3 4 0 48.00 1.43 3 4 0 48.45 1.53 -4 -4 0 20.79 0.76 -4 -4 0 20.12 1.09 -4 -4 0 21.77 0.87 -4 -4 0 21.12 0.91 -4 -4 0 20.82 0.79 -4 -4 0 23.65 2.25 -4 -4 0 21.26 0.77 -4 -4 0 20.27 0.92 4 4 0 19.45 1.97 4 4 0 20.79 0.90 4 4 0 20.34 0.92 4 4 0 22.80 1.11 4 4 0 24.75 0.92 4 4 0 19.68 0.74 4 4 0 19.53 0.72 4 4 0 22.44 0.95 -5 -4 0 31.30 1.28 -5 -4 0 31.58 1.40 -5 -4 0 31.13 2.57 -5 -4 0 30.58 1.04 -5 -4 0 31.37 1.15 -5 -4 0 30.92 1.24 -5 -4 0 31.37 1.02 -5 -4 0 32.12 1.21 5 4 0 29.85 1.21 5 4 0 34.43 1.20 5 4 0 27.57 2.18 5 4 0 31.38 1.19 5 4 0 29.09 0.98 5 4 0 34.52 1.46 5 4 0 30.17 0.96 5 4 0 29.32 1.24 -6 -4 0 0.20 1.51 -6 -4 0 -0.22 0.27 -6 -4 0 -0.09 0.29 -6 -4 0 0.13 0.47 -6 -4 0 0.95 0.70 -6 -4 0 -0.44 0.68 -6 -4 0 0.77 0.41 6 4 0 0.19 0.79 6 4 0 1.31 0.77 6 4 0 0.99 0.54 6 4 0 -0.21 1.23 6 4 0 -0.15 0.44 -7 -4 0 11.23 1.19 -7 -4 0 12.32 0.96 -7 -4 0 10.49 0.63 -7 -4 0 11.75 1.06 -7 -4 0 11.18 1.96 -7 -4 0 10.13 0.67 7 4 0 12.66 1.48 7 4 0 9.37 1.00 7 4 0 11.69 1.27 7 4 0 9.32 1.57 7 4 0 13.61 0.99 -8 -4 0 0.82 0.58 -8 -4 0 0.13 1.55 -8 -4 0 0.65 0.34 -8 -4 0 1.66 0.52 -8 -4 0 0.42 0.32 -8 -4 0 -1.20 1.63 -8 -4 0 0.94 0.79 8 4 0 0.31 0.54 8 4 0 1.83 0.94 8 4 0 0.98 1.29 -9 -4 0 10.14 1.06 -9 -4 0 7.48 0.58 -9 -4 0 9.27 1.79 -9 -4 0 7.86 0.95 -9 -4 0 8.86 1.25 -9 -4 0 6.54 0.61 9 4 0 5.79 1.39 9 4 0 10.11 1.35 -10 -4 0 0.60 0.32 -10 -4 0 1.06 0.55 -10 -4 0 1.77 0.64 -10 -4 0 1.24 0.54 -10 -4 0 2.64 0.93 -10 -4 0 1.98 0.83 -10 -4 0 0.60 0.33 -10 -4 0 2.53 1.57 10 4 0 2.75 1.39 10 4 0 2.80 1.09 -11 -4 0 1.91 0.57 -11 -4 0 2.89 0.68 -11 -4 0 2.47 1.02 -11 -4 0 1.42 0.35 -11 -4 0 1.37 0.60 -11 -4 0 1.39 0.35 -12 -4 0 0.85 0.60 -12 -4 0 0.85 0.82 -12 -4 0 1.98 0.54 -12 -4 0 1.37 0.36 13 -5 0 4.15 2.27 -13 5 0 2.39 0.89 -13 5 0 2.56 0.59 -13 5 0 2.43 1.17 12 -5 0 1.96 1.23 -12 5 0 -0.53 0.78 -12 5 0 0.27 0.37 -12 5 0 1.74 1.03 -12 5 0 0.31 0.76 -12 5 0 0.39 0.75 -12 5 0 -0.22 0.60 -12 5 0 1.05 0.49 11 -5 0 8.14 1.47 -11 5 0 6.69 1.32 -11 5 0 5.87 0.81 -11 5 0 6.63 1.14 -11 5 0 5.78 0.69 -11 5 0 4.78 0.79 -11 5 0 5.12 1.11 -11 5 0 4.54 0.53 -11 5 0 5.72 1.22 10 -5 0 1.71 1.01 -10 5 0 0.87 0.43 -10 5 0 0.90 0.64 -10 5 0 0.78 0.55 -10 5 0 1.36 0.44 -10 5 0 0.40 0.71 -10 5 0 1.34 0.83 -10 5 0 0.94 0.27 -10 5 0 0.53 0.26 -10 5 0 0.97 0.33 -10 5 0 1.75 0.87 9 -5 0 11.18 1.34 9 -5 0 10.72 1.13 9 -5 0 8.99 1.19 -9 5 0 11.07 0.57 -9 5 0 9.77 1.08 -9 5 0 12.44 1.08 -9 5 0 10.60 1.11 -9 5 0 10.57 1.00 -9 5 0 11.10 0.66 -9 5 0 11.10 0.57 -9 5 0 13.18 0.85 8 -5 0 0.92 0.46 8 -5 0 0.87 0.98 8 -5 0 0.34 1.03 -8 5 0 -0.04 0.28 -8 5 0 -0.48 0.76 -8 5 0 0.60 0.52 -8 5 0 1.12 0.42 -8 5 0 0.53 0.30 -8 5 0 0.43 0.74 -8 5 0 -0.20 0.65 7 -5 0 25.51 2.01 7 -5 0 28.80 1.48 7 -5 0 28.10 1.18 -7 5 0 32.13 1.33 -7 5 0 29.30 2.41 -7 5 0 25.36 1.26 -7 5 0 26.51 0.95 -7 5 0 27.97 1.29 -7 5 0 27.09 0.97 -7 5 0 27.73 0.97 -7 5 0 29.65 1.13 6 -5 0 1.57 0.37 6 -5 0 0.82 1.07 6 -5 0 2.10 0.78 -6 5 0 -0.38 1.32 -6 5 0 0.93 0.27 -6 5 0 1.57 0.41 -6 5 0 0.89 0.25 -6 5 0 1.26 0.55 -6 5 0 1.43 0.73 5 -5 0 25.58 2.03 5 -5 0 28.34 1.02 5 -5 0 26.73 1.22 -5 5 0 28.68 1.13 -5 5 0 26.43 2.33 -5 5 0 27.22 0.91 -5 5 0 26.90 0.93 -5 5 0 28.46 1.18 -5 5 0 27.75 1.00 -5 5 0 25.40 1.01 -5 5 0 26.22 0.90 4 -5 0 64.16 2.22 4 -5 0 62.94 3.01 4 -5 0 70.76 1.99 4 -5 0 67.35 1.98 4 -5 0 67.16 2.06 -4 5 0 70.88 2.16 -4 5 0 66.30 2.04 -4 5 0 69.83 2.01 -4 5 0 69.54 2.13 -4 5 0 68.26 3.20 -4 5 0 68.51 2.01 -4 5 0 65.87 2.00 3 -5 0 115.71 3.30 3 -5 0 120.16 3.31 3 -5 0 111.91 3.34 3 -5 0 109.81 3.30 3 -5 0 97.18 4.58 3 -5 0 115.51 3.43 -3 5 0 117.30 3.31 -3 5 0 120.63 3.40 -3 5 0 111.64 3.33 -3 5 0 115.56 3.39 -3 5 0 123.14 4.46 -3 5 0 107.12 3.30 -3 5 0 118.05 3.32 2 -5 0 138.15 4.00 2 -5 0 132.00 4.02 2 -5 0 140.64 4.02 2 -5 0 139.75 4.00 2 -5 0 144.87 4.01 -2 5 0 131.74 4.00 -2 5 0 147.69 5.10 -2 5 0 138.50 4.06 -2 5 0 139.67 4.01 -2 5 0 135.21 4.02 -2 5 0 141.76 4.04 -2 5 0 139.65 4.01 1 -5 0 1.35 1.23 1 -5 0 2.65 0.36 1 -5 0 2.82 0.39 1 -5 0 1.88 0.24 1 -5 0 1.87 0.33 -1 5 0 2.16 0.38 -1 5 0 1.64 0.23 -1 5 0 2.35 0.42 -1 5 0 2.30 0.36 -1 5 0 1.96 0.31 -1 5 0 1.77 0.23 -1 5 0 1.50 1.21 0 -5 0 29.80 0.96 0 -5 0 29.62 0.97 0 -5 0 29.90 0.96 0 -5 0 28.88 1.00 0 -5 0 28.42 2.29 0 -5 0 30.53 0.96 0 5 0 28.50 0.98 0 5 0 29.26 0.96 0 5 0 28.30 0.97 0 5 0 28.97 0.96 0 5 0 30.41 0.97 0 5 0 30.18 2.25 0 5 0 30.06 1.05 -1 -5 0 0.76 0.24 -1 -5 0 0.08 0.39 -1 -5 0 0.50 0.21 -1 -5 0 0.49 0.22 -1 -5 0 1.78 1.31 -1 -5 0 0.48 0.20 1 5 0 0.42 0.21 1 5 0 0.40 0.17 1 5 0 0.74 0.27 1 5 0 0.32 0.21 1 5 0 1.36 1.21 1 5 0 0.40 0.20 1 5 0 0.56 0.26 -2 -5 0 104.43 3.16 -2 -5 0 106.22 3.08 -2 -5 0 106.74 3.04 -2 -5 0 105.86 4.30 -2 -5 0 103.05 3.04 -2 -5 0 106.82 3.05 -2 -5 0 105.01 3.08 2 5 0 96.08 3.03 2 5 0 107.50 3.10 2 5 0 105.20 3.04 2 5 0 106.16 3.09 2 5 0 103.15 4.10 2 5 0 103.37 3.14 2 5 0 105.68 3.04 2 5 0 99.68 3.00 -3 -5 0 4.39 0.47 -3 -5 0 3.47 0.55 -3 -5 0 4.80 0.47 -3 -5 0 4.05 0.44 -3 -5 0 3.45 0.75 -3 -5 0 7.29 1.74 -3 -5 0 3.84 0.57 3 5 0 5.47 1.51 3 5 0 4.09 0.59 3 5 0 5.34 0.63 3 5 0 4.70 0.44 3 5 0 3.69 0.41 3 5 0 5.34 0.77 3 5 0 4.69 0.51 -4 -5 0 39.35 1.28 -4 -5 0 39.82 1.38 -4 -5 0 40.00 1.25 -4 -5 0 39.16 1.27 -4 -5 0 38.92 1.33 -4 -5 0 36.24 2.88 -4 -5 0 40.49 1.55 -4 -5 0 39.12 1.37 4 5 0 42.07 1.55 4 5 0 38.39 1.23 4 5 0 37.01 1.36 4 5 0 34.91 2.61 4 5 0 42.45 1.42 4 5 0 39.05 1.38 4 5 0 36.95 1.24 4 5 0 39.45 1.41 -5 -5 0 4.93 0.77 -5 -5 0 4.42 1.00 -5 -5 0 5.15 0.52 -5 -5 0 4.94 0.77 -5 -5 0 5.74 0.58 -5 -5 0 4.41 1.89 -5 -5 0 4.80 0.55 5 5 0 5.47 0.81 5 5 0 3.66 0.48 5 5 0 5.34 1.01 5 5 0 4.32 0.43 5 5 0 4.83 2.58 5 5 0 4.71 0.79 -6 -5 0 15.36 0.93 -6 -5 0 14.23 0.78 -6 -5 0 13.52 0.75 -6 -5 0 14.46 0.72 -6 -5 0 12.40 1.31 -6 -5 0 13.12 1.03 -6 -5 0 16.88 2.87 -6 -5 0 14.43 1.01 6 5 0 14.21 1.19 6 5 0 12.65 1.04 6 5 0 13.70 1.03 6 5 0 17.85 1.54 6 5 0 14.95 1.99 -7 -5 0 0.18 0.37 -7 -5 0 0.60 0.58 -7 -5 0 0.32 0.35 -7 -5 0 1.17 0.51 -7 -5 0 0.97 1.87 -7 -5 0 0.19 0.38 7 5 0 1.84 0.99 7 5 0 0.21 1.51 7 5 0 0.90 0.53 7 5 0 1.42 0.94 7 5 0 0.02 0.55 -8 -5 0 6.43 1.17 -8 -5 0 6.88 0.65 -8 -5 0 6.20 0.80 -8 -5 0 10.12 1.96 -8 -5 0 7.32 0.62 -8 -5 0 7.96 0.91 8 5 0 6.02 0.98 8 5 0 7.00 1.59 8 5 0 8.32 1.19 -9 -5 0 4.54 1.92 -9 -5 0 2.89 0.55 -9 -5 0 3.38 0.62 -9 -5 0 3.11 0.41 -9 -5 0 3.12 0.37 -9 -5 0 2.62 0.38 9 5 0 2.66 0.58 9 5 0 1.88 1.54 -10 -5 0 2.26 0.65 -10 -5 0 2.27 1.03 -10 -5 0 1.36 0.38 -10 -5 0 1.35 0.57 -10 -5 0 1.58 0.57 -10 -5 0 1.88 0.42 10 5 0 1.96 0.60 10 5 0 2.46 2.61 -11 -5 0 2.96 0.73 -11 -5 0 1.71 0.59 -11 -5 0 2.27 0.44 -11 -5 0 1.97 0.38 -11 -5 0 1.35 0.40 -11 -5 0 1.30 0.60 11 5 0 4.24 1.21 -12 -5 0 1.74 0.79 -12 -5 0 0.07 0.62 -12 -5 0 0.12 0.43 -12 -5 0 -0.31 0.74 -12 -5 0 0.23 0.41 12 5 0 1.47 1.28 13 -6 0 3.66 1.45 -13 6 0 0.62 0.86 -13 6 0 -0.58 0.54 -13 6 0 -0.67 0.79 -13 6 0 0.73 0.53 -13 6 0 -1.18 1.14 12 -6 0 6.44 1.53 -12 6 0 4.03 0.86 -12 6 0 3.34 0.69 -12 6 0 5.28 0.80 -12 6 0 2.93 0.54 -12 6 0 5.55 1.11 -12 6 0 4.65 0.56 -12 6 0 3.89 0.83 11 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1.14 -6 6 0 23.13 2.75 -6 6 0 20.97 1.21 5 -6 0 21.00 1.19 5 -6 0 21.81 0.75 5 -6 0 17.74 2.22 5 -6 0 19.68 0.73 5 -6 0 22.24 0.94 -5 6 0 21.47 0.82 -5 6 0 22.48 0.91 -5 6 0 22.69 1.05 -5 6 0 20.50 2.47 -5 6 0 20.07 0.81 -5 6 0 21.47 1.09 -5 6 0 21.31 0.80 4 -6 0 17.63 1.02 4 -6 0 18.46 0.69 4 -6 0 18.57 0.80 4 -6 0 16.26 2.15 4 -6 0 17.34 0.67 -4 6 0 17.90 0.90 -4 6 0 17.28 0.72 -4 6 0 17.53 0.69 -4 6 0 18.92 0.79 -4 6 0 16.66 2.35 -4 6 0 17.97 0.72 -4 6 0 18.05 0.89 3 -6 0 15.93 0.74 3 -6 0 14.94 1.05 3 -6 0 16.18 0.66 3 -6 0 16.25 0.68 3 -6 0 15.72 0.71 -3 6 0 15.62 0.66 -3 6 0 15.28 0.63 -3 6 0 15.86 0.71 -3 6 0 15.78 0.76 -3 6 0 15.47 0.81 -3 6 0 19.13 2.66 -3 6 0 14.73 0.66 2 -6 0 3.23 0.46 2 -6 0 2.72 0.42 2 -6 0 3.41 1.50 2 -6 0 2.59 0.46 -2 6 0 2.90 0.43 -2 6 0 2.09 1.48 -2 6 0 3.61 0.46 -2 6 0 3.57 0.56 -2 6 0 2.68 0.45 -2 6 0 3.25 0.42 -2 6 0 3.55 0.49 1 -6 0 40.59 2.84 1 -6 0 41.84 1.34 1 -6 0 43.95 1.33 1 -6 0 42.21 1.34 1 -6 0 44.46 1.35 -1 6 0 42.75 1.34 -1 6 0 40.90 2.79 -1 6 0 41.18 1.37 -1 6 0 43.51 1.34 -1 6 0 41.55 1.34 -1 6 0 41.25 1.34 0 -6 0 42.15 1.38 0 -6 0 44.49 1.39 0 -6 0 45.91 3.00 0 -6 0 42.14 1.42 0 -6 0 45.04 1.37 0 -6 0 43.94 1.39 0 6 0 43.94 1.40 0 6 0 42.98 1.39 0 6 0 45.31 1.48 0 6 0 42.26 1.38 0 6 0 44.20 1.39 0 6 0 44.30 1.38 0 6 0 45.14 2.90 -1 -6 0 31.00 1.02 -1 -6 0 30.58 1.02 -1 -6 0 30.52 1.06 -1 -6 0 31.27 2.74 -1 -6 0 28.70 1.13 -1 -6 0 29.18 1.02 1 6 0 30.47 1.01 1 6 0 29.42 0.99 1 6 0 28.38 1.01 1 6 0 29.39 1.02 1 6 0 29.76 1.07 1 6 0 31.19 1.14 1 6 0 31.01 2.48 -2 -6 0 4.17 1.71 -2 -6 0 3.39 0.58 -2 -6 0 3.43 0.46 -2 -6 0 3.47 0.56 -2 -6 0 3.07 0.49 -2 -6 0 2.90 0.37 -2 -6 0 3.25 0.49 2 6 0 3.78 1.54 2 6 0 3.54 0.59 2 6 0 3.87 0.47 2 6 0 4.89 0.65 2 6 0 2.74 0.43 2 6 0 3.44 0.35 2 6 0 3.65 0.71 -3 -6 0 46.22 1.70 -3 -6 0 47.26 1.55 -3 -6 0 51.70 3.38 -3 -6 0 48.60 1.57 -3 -6 0 47.78 1.49 -3 -6 0 47.77 1.49 -3 -6 0 47.51 1.49 3 6 0 46.64 1.47 3 6 0 47.87 1.58 3 6 0 44.08 2.94 3 6 0 45.80 1.68 3 6 0 44.46 1.48 3 6 0 44.71 1.50 3 6 0 48.20 1.61 -4 -6 0 8.20 0.61 -4 -6 0 7.59 0.59 -4 -6 0 6.78 0.61 -4 -6 0 8.45 0.76 -4 -6 0 6.87 0.96 -4 -6 0 7.99 0.72 -4 -6 0 9.88 2.46 4 6 0 7.61 0.98 4 6 0 6.13 0.53 4 6 0 7.71 0.70 4 6 0 8.03 0.78 4 6 0 8.52 1.03 4 6 0 5.06 1.69 4 6 0 6.38 0.55 4 6 0 7.63 0.91 -5 -6 0 18.69 0.82 -5 -6 0 19.56 1.05 -5 -6 0 17.34 0.95 -5 -6 0 18.01 0.85 -5 -6 0 16.68 1.32 -5 -6 0 19.97 3.14 -5 -6 0 19.09 0.86 5 6 0 16.80 0.78 5 6 0 16.97 2.62 5 6 0 17.13 0.74 5 6 0 18.20 1.03 5 6 0 17.48 1.04 5 6 0 20.36 1.38 5 6 0 17.66 1.11 -6 -6 0 -0.16 0.52 -6 -6 0 -0.22 0.38 -6 -6 0 0.20 0.47 -6 -6 0 -0.36 0.73 -6 -6 0 0.00 0.35 -6 -6 0 -0.16 0.37 -6 -6 0 0.19 2.11 6 6 0 -0.07 0.52 6 6 0 0.44 0.79 6 6 0 -0.20 0.28 6 6 0 -0.42 1.59 6 6 0 -0.16 0.55 6 6 0 1.49 0.93 -7 -6 0 12.24 0.79 -7 -6 0 13.01 0.82 -7 -6 0 12.55 0.77 -7 -6 0 12.10 1.11 -7 -6 0 12.31 1.46 -7 -6 0 13.13 0.97 7 6 0 10.81 1.17 7 6 0 13.81 1.06 7 6 0 12.31 2.07 7 6 0 14.22 1.22 -8 -6 0 0.64 0.46 -8 -6 0 -0.21 0.36 -8 -6 0 0.71 0.57 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1.62 0.73 2 3 -30 0.94 0.67 2 3 -30 -0.17 0.56 -2 -3 30 0.27 0.66 -2 -3 30 3.13 1.06 -2 -3 30 -0.34 0.58 1 3 -30 0.66 0.60 -1 -3 30 1.40 0.67 -1 -3 30 3.38 0.75 -1 -3 30 1.40 0.58 0 3 -30 -0.42 0.62 0 3 -30 1.25 0.69 0 3 -30 1.30 0.66 0 -3 30 -0.62 0.59 0 -3 30 -0.68 0.51 0 -3 30 0.96 0.67 2 2 -30 0.81 0.72 2 2 -30 3.25 0.73 2 2 -30 1.53 0.58 2 2 -30 3.12 0.73 -2 -2 30 1.89 0.99 -2 -2 30 2.09 0.61 -2 -2 30 2.65 0.83 -2 -2 30 1.91 1.10 1 2 -30 -0.36 0.58 1 2 -30 0.98 0.66 1 2 -30 1.05 0.68 -1 -2 30 -0.96 0.64 -1 -2 30 -0.12 0.97 -1 -2 30 -0.08 0.66 0 2 -30 1.10 0.65 0 -2 30 0.94 0.64 0 -2 30 1.29 0.54 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 29843 _olex2_submission_special_instructions 'No special instructions were received' # start Validation Reply Form _vrf_PLAT910_3d ; PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 19 Note RESPONSE: The missing FCF reflections below theta(min) were caused by the high beamstop theta(min) limit set. ; # end Validation Reply Form