# Electronic Supplementary Material (ESI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2021 ####################################################################### # # 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_hh_plcycage138rr_130k _audit_block_doi 10.5517/ccdc.csd.cc2665p9 _database_code_depnum_ccdc_archive 'CCDC 2031730' loop_ _citation_id _citation_doi _citation_year 1 10.26434/chemrxiv.12957314.v1 2020 loop_ _audit_author_name _audit_author_address 'Prescimone A.' ;University of Basel Switzerland ; _audit_update_record ; 2020-09-13 deposited with the CCDC. 2021-02-11 downloaded from the CCDC. ; _audit_creation_date 2019-08-20 _audit_creation_method ; Olex2 1.2 (compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number 2014/7 loop_ _audit_author_email alessandro.prescimone@unibas.ch _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C84 H78 N12 O12, 4.8(C7 H5 O2), C0.5 H3.5 O0.5, 0.9(C H4 O)' _chemical_formula_sum 'C119 H109.10 N12 O23' _chemical_formula_weight 2075.28 _chemical_absolute_configuration ad _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 5 _space_group_name_H-M_alt 'C 1 2 1' _space_group_name_Hall 'C 2y' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 31.9058(6) _cell_length_b 17.2344(3) _cell_length_c 20.9913(4) _cell_angle_alpha 90 _cell_angle_beta 102.3150(10) _cell_angle_gamma 90 _cell_volume 11277.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 130 _cell_measurement_reflns_used 99325 _cell_measurement_theta_min 2.76 _cell_measurement_theta_max 57.45 _shelx_estimated_absorpt_T_max 0.956 _shelx_estimated_absorpt_T_min 0.907 _exptl_absorpt_coefficient_mu 0.451 _exptl_absorpt_correction_T_max 0.9954 _exptl_absorpt_correction_T_min 0.9837 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(\m~2~-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. ; loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1 -2 2 0.1220 5 3 5 0.0730 -2 -1 -2 0.0610 2 4 -5 0.1420 -4 3 1 0.1030 4 -3 -1 0.0310 -5 -3 2 0.1140 2 1 -1 0.1360 _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.222 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 4364 _exptl_crystal_recrystallization_method 'Vapour deposition' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.173 _exptl_crystal_size_min 0.1 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_unetI/netI 0.0292 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.969 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 60720 _diffrn_reflns_point_group_measured_fraction_full 0.984 _diffrn_reflns_point_group_measured_fraction_max 0.934 _diffrn_reflns_theta_full 53.597 _diffrn_reflns_theta_max 57.230 _diffrn_reflns_theta_min 3.004 _diffrn_ambient_temperature 130 _diffrn_detector Pilatus300K _diffrn_detector_area_resol_mean 5.81 _diffrn_detector_type 'DECTRIS PILATUS 300K' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_device 'Eulerian 4-circle diffractometer' _diffrn_measurement_device_type 'Stoe StadiVari' _diffrn_measurement_method 'rotation method, \w scans' _diffrn_measurement_details ; 4172 frames, detector distance = 60 mm ; _diffrn_radiation_collimation '1.2 0.6 mm diameter' _diffrn_radiation_monochromator 'Graded multilayer mirror' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34143 _diffrn_source 'Metaljet D2' _diffrn_source_current 3.570 _diffrn_source_power 0.250 _diffrn_source_voltage 70 _reflns_Friedel_coverage 0.862 _reflns_Friedel_fraction_full 0.968 _reflns_Friedel_fraction_max 0.895 _reflns_number_gt 19674 _reflns_number_total 21729 _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_data_collection ; X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018) ; _computing_cell_refinement ; X-Area Recipe 1.33.0.0 (STOE, 2015) ; _computing_data_reduction ; X-Area Integrate 1.74.2.0 (STOE, 2018) X-Area LANA 1.75.3.0 (STOE, 2018) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 1.297 _refine_diff_density_min -0.415 _refine_diff_density_rms 0.105 _refine_ls_abs_structure_details ; Flack x determined using 8008 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.02(3) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1395 _refine_ls_number_reflns 21729 _refine_ls_number_restraints 98 _refine_ls_R_factor_all 0.0984 _refine_ls_R_factor_gt 0.0879 _refine_ls_restrained_S_all 1.087 _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^)+(0.1679P)^2^+22.1789P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2449 _refine_ls_wR_factor_ref 0.2617 _refine_special_details ; Most of the solvent molecules are disordered and non fully occupied. Restraints had to be used ; # start Validation Reply Form _vrf_PLAT410_hh_plcycage138rr_130k ; PROBLEM: Short Intra H...H Contact H28A ..H28A . 1.25 Ang. RESPONSE: this is actually not an issue as this methanol solvent molecule is not fully occupied: the two H atoms won't be present at the same time. ; # end Validation Reply Form _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances O136-H136 0.82 with sigma of 0.02 O27-H27A 0.82 with sigma of 0.02 O1A-H1A 0.82 with sigma of 0.02 C97-C96 = C96-C95 = C95-C94 = C94-C93 = C98-C93 = C98-C97 = C93-C92 1.38 with sigma of 0.002 C103-C102 \\sim C103-C104 \\sim C105-C104 \\sim C105-C100 \\sim C100-C101 \\sim C102-C101 with sigma of 0.02 C94-C95 \\sim C96-C95 \\sim C97-C96 \\sim C93-C94 \\sim C98-C93 \\sim C98-C97 with sigma of 0.02 C88-C89 \\sim C88-C87 \\sim C87-C86 \\sim C91-C86 \\sim C90-C91 \\sim C90-C89 with sigma of 0.02 C107-C108 \\sim C111-C110 \\sim C108-C109 \\sim C110-C109 \\sim C111-C112 \\sim C107-C112 with sigma of 0.02 O24-C119 \\sim O1A_$1-C120_$1 \\sim C121_$1-O27_$1 with sigma of 0.02 C117-C109 \\sim C113-C109 \\sim C117-C116 \\sim C114-C113 \\sim C115-C116 \\sim C115-C114 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints : with sigma of 0.1 and sigma for terminal atoms of 0.2 : with sigma of 0.1 and sigma for terminal atoms of 0.2 4. Rigid body (RIGU) restrains O22, C99, O21, C100, C105, C104, C103, C102, C101 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Fixed Sof: C101(0.5) H101(0.5) O136(0.5) H136(0.5) C99(0.5) C102(0.5) H102(0.5) C95(0.5) H95(0.5) C100(0.5) C104(0.5) H104(0.5) C103(0.5) H103(0.5) C105(0.5) H105(0.5) O21(0.5) C94(0.5) H94(0.5) O18(0.5) C92(0.5) C96(0.5) H96(0.5) C93(0.5) C97(0.5) H97(0.5) O22(0.5) O17(0.5) C98(0.5) H98(0.5) C109(0.8) H109(0.5) H10A(0.3) C106(0.5) C107(0.5) O26(0.5) C108(0.5) H108(0.5) C110(0.5) H110(0.5) C112(0.5) H112(0.5) O25(0.5) C111(0.5) H111(0.5) O1A(0.5) H1A(0.5) C120(0.5) H12C(0.5) H12D(0.5) H12E(0.5) O24(0.3) C119(0.3) O27(0.4) H27A(0.4) C121(0.4) H12F(0.4) H12G(0.4) H12H(0.4) C117(0.3) H117(0.3) C116(0.3) C115(0.3) H115(0.3) C114(0.3) H114(0.3) C113(0.3) H113(0.3) O23(0.3) 6.a Riding coordinates: C28(H28A,H28B,H28C), O136(H136), O27(H27A), C121(H12F,H12G,H12H) 6.b Ternary CH refined with riding coordinates: C42(H42), C80(H80), C58(H58), C41(H41), C79(H79), C64(H64), C59(H59), C63(H63), C11(H11), C10(H10), C27(H27), C26(H26) 6.c Secondary CH2 refined with riding coordinates: C46(H46A,H46B), C67(H67A,H67B), C43(H43A,H43B), C81(H81A,H81B), C44(H44A, H44B), C68(H68A,H68B), C57(H57A,H57B), C62(H62A,H62B), C84(H84A,H84B), C83(H83A,H83B), C65(H65A,H65B), C45(H45A,H45B), C66(H66A,H66B), C82(H82A,H82B), C60(H60A,H60B), C12(H12A,H12B), C61(H61A,H61B), C15(H15A,H15B), C30(H30A, H30B), C13(H13A,H13B), C0AA(H0AA,H0AB), C31(H31A,H31B), C29(H29A,H29B), C14(H14A,H14B) 6.d Aromatic/amide H refined with riding coordinates: C36(H36), C3(H3), C5(H5), C49(H49), C53(H53), C7(H7), C9(H9), C1(H1), C8(H8), C37(H37), C34(H34), C73(H73), C39(H39), C32(H32), C78(H78), C40(H40), C20(H20), C25(H25), C131(H131), C135(H135), C132(H132), C134(H134), C133(H133), C124(H124), C125(H125), C101(H101), C89(H89), C87(H87), C126(H126), C128(H128), C91(H91), C102(H102), C95(H95), C104(H104), C103(H103), C90(H90), C105(H105), C127(H127), C94(H94), C88(H88), C96(H96), C97(H97), C98(H98), C109(H109), C109(H10A), C108(H108), C110(H110), C112(H112), C111(H111), C117(H117), C115(H115), C114(H114), C113(H113) 6.e Idealised Me refined as rotating group: C120(H12C,H12D,H12E) 6.f Idealised tetrahedral OH refined as rotating group: O1A(H1A) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O8 O 0.55907(14) 0.7476(3) -0.0400(2) 0.0393(10) Uani 1 1 d . . . . . O11 O 0.34785(15) 0.7510(3) 0.09887(19) 0.0379(9) Uani 1 1 d . . . . . O12 O 0.32281(16) 0.7581(3) 0.3062(2) 0.0418(10) Uani 1 1 d . . . . . O6 O 0.54726(14) 0.3968(3) -0.0560(2) 0.0374(9) Uani 1 1 d . . . . . O5 O 0.67148(14) 0.3799(3) 0.1013(2) 0.0395(10) Uani 1 1 d . . . . . O7 O 0.67960(14) 0.7255(3) 0.1224(2) 0.0413(10) Uani 1 1 d . . . . . O9 O 0.36416(18) 0.4076(3) 0.1150(2) 0.0468(11) Uani 1 1 d . . . . . O10 O 0.33080(15) 0.4138(3) 0.31665(19) 0.0379(9) Uani 1 1 d . . . . . N10 N 0.61864(15) 0.7576(3) 0.0448(2) 0.0289(9) Uani 1 1 d . . . . . N2 N 0.40145(14) 0.8858(3) 0.2150(2) 0.0296(9) Uani 1 1 d . . . . . N12 N 0.33323(15) 0.7766(3) 0.2012(2) 0.0290(9) Uani 1 1 d . . . . . N7 N 0.57047(15) 0.2680(3) 0.1079(2) 0.0310(10) Uani 1 1 d . . . . . O1 O 0.56161(18) 0.7425(3) 0.5871(3) 0.0543(13) Uani 1 1 d . . . . . N3 N 0.58206(15) 0.8537(3) 0.1367(2) 0.0305(9) Uani 1 1 d . . . . . O3 O 0.58441(18) 0.3926(3) 0.5732(3) 0.0542(12) Uani 1 1 d . . . . . O2 O 0.68219(17) 0.7743(4) 0.5055(3) 0.0593(14) Uani 1 1 d . . . . . N1 N 0.57020(17) 0.8702(4) 0.4357(2) 0.0382(11) Uani 1 1 d . . . . . N4 N 0.61995(17) 0.7803(3) 0.5444(2) 0.0378(11) Uani 1 1 d . . . . . N8 N 0.41328(16) 0.2698(3) 0.2454(2) 0.0339(10) Uani 1 1 d . . . . . N11 N 0.34693(16) 0.3886(3) 0.2155(2) 0.0322(10) Uani 1 1 d . . . . . O16 O 0.26656(18) 0.4769(4) 0.0984(3) 0.0640(15) Uani 1 1 d . . . . . N9 N 0.60868(15) 0.3669(3) 0.0222(2) 0.0280(9) Uani 1 1 d . . . . . N6 N 0.60684(18) 0.2913(4) 0.4174(2) 0.0439(12) Uani 1 1 d . . . . . O4 O 0.70372(19) 0.4338(4) 0.4899(3) 0.0604(14) Uani 1 1 d . . . . . C4 C 0.47440(18) 0.8456(4) 0.2269(3) 0.0342(12) Uani 1 1 d . . . . . C129 C 0.26951(19) 0.5122(4) 0.0489(3) 0.0406(14) Uani 1 1 d . . . . . O15 O 0.2820(2) 0.4822(4) 0.0031(3) 0.0714(17) Uani 1 1 d . . . . . C42 C 0.60828(18) 0.2812(3) 0.0188(3) 0.0285(11) Uani 1 1 d . . . . . H42 H 0.6339 0.2622 0.0512 0.034 Uiso 1 1 calc R . . . . N5 N 0.64515(18) 0.3927(4) 0.5294(2) 0.0429(12) Uani 1 1 d . . . . . C77 C 0.33090(18) 0.7334(3) 0.2563(3) 0.0317(11) Uani 1 1 d . . . . . C2 C 0.52504(18) 0.8446(4) 0.3307(3) 0.0355(12) Uani 1 1 d . . . . . C36 C 0.53576(18) 0.2829(4) 0.1245(3) 0.0325(11) Uani 1 1 d . . . . . H36 H 0.5104 0.2871 0.0914 0.039 Uiso 1 1 calc R . . . . C3 C 0.48292(18) 0.8466(4) 0.2948(3) 0.0338(12) Uani 1 1 d . . . . . H3 H 0.4598 0.8486 0.3168 0.041 Uiso 1 1 calc R . . . . C6 C 0.55035(19) 0.8372(4) 0.2300(3) 0.0369(13) Uani 1 1 d . . . . . C5 C 0.50747(18) 0.8391(4) 0.1947(3) 0.0332(12) Uani 1 1 d . . . . . H5 H 0.5014 0.8360 0.1484 0.040 Uiso 1 1 calc R . . . . C49 C 0.57532(17) 0.5679(3) -0.0189(2) 0.0283(11) Uani 1 1 d . . . . . H49 H 0.5501 0.5719 -0.0523 0.034 Uiso 1 1 calc R . . . . C80 C 0.36018(17) 0.9038(3) 0.1730(3) 0.0284(10) Uani 1 1 d . . . . . H80 H 0.3600 0.8871 0.1273 0.034 Uiso 1 1 calc R . . . . C51 C 0.58714(18) 0.7180(3) -0.0007(3) 0.0300(11) Uani 1 1 d . . . . . C48 C 0.59318(17) 0.4967(3) 0.0035(2) 0.0274(10) Uani 1 1 d . . . . . C53 C 0.65139(18) 0.5565(3) 0.0834(3) 0.0314(11) Uani 1 1 d . . . . . H53 H 0.6763 0.5526 0.1173 0.038 Uiso 1 1 calc R . . . . C75 C 0.34388(18) 0.7304(3) 0.1522(3) 0.0312(11) Uani 1 1 d . . . . . C54 C 0.63007(17) 0.4915(3) 0.0527(3) 0.0291(11) Uani 1 1 d . . . . . C50 C 0.59711(17) 0.6331(3) 0.0110(2) 0.0269(10) Uani 1 1 d . . . . . C74 C 0.34842(18) 0.6499(3) 0.1789(3) 0.0290(10) Uani 1 1 d . . . . . C52 C 0.63350(17) 0.6271(3) 0.0608(3) 0.0289(11) Uani 1 1 d . . . . . C7 C 0.58645(19) 0.8417(4) 0.1973(3) 0.0379(13) Uani 1 1 d . . . . . H7 H 0.6146 0.8353 0.2229 0.045 Uiso 1 1 calc R . . . . C46 C 0.5681(2) 0.1598(4) 0.0332(3) 0.0373(13) Uani 1 1 d . . . . . H46A H 0.5924 0.1383 0.0659 0.045 Uiso 1 1 calc R . . . . H46B H 0.5412 0.1391 0.0431 0.045 Uiso 1 1 calc R . . . . C76 C 0.33953(17) 0.6518(3) 0.2405(3) 0.0298(11) Uani 1 1 d . . . . . C70 C 0.34433(18) 0.5168(4) 0.2460(3) 0.0306(11) Uani 1 1 d . . . . . C9 C 0.43018(18) 0.8595(4) 0.1887(3) 0.0315(11) Uani 1 1 d . . . . . H9 H 0.4236 0.8482 0.1434 0.038 Uiso 1 1 calc R . . . . C55 C 0.64087(17) 0.4085(4) 0.0641(3) 0.0300(11) Uani 1 1 d . . . . . C56 C 0.64822(18) 0.7073(4) 0.0823(3) 0.0307(11) Uani 1 1 d . . . . . C58 C 0.62156(17) 0.8428(3) 0.0476(2) 0.0281(10) Uani 1 1 d . . . . . H58 H 0.5957 0.8638 0.0169 0.034 Uiso 1 1 calc R . . . . C47 C 0.57892(17) 0.4167(3) -0.0157(2) 0.0281(10) Uani 1 1 d . . . . . C35 C 0.5326(2) 0.2942(4) 0.1926(3) 0.0359(12) Uani 1 1 d . . . . . C1 C 0.53301(19) 0.8550(4) 0.4017(3) 0.0372(13) Uani 1 1 d . . . . . H1 H 0.5097 0.8502 0.4230 0.045 Uiso 1 1 calc R . . . . C41 C 0.56820(18) 0.2487(3) 0.0394(3) 0.0297(11) Uani 1 1 d . . . . . H41 H 0.5416 0.2710 0.0114 0.036 Uiso 1 1 calc R . . . . C79 C 0.32514(18) 0.8612(3) 0.1981(3) 0.0307(11) Uani 1 1 d . . . . . H79 H 0.3262 0.8796 0.2436 0.037 Uiso 1 1 calc R . . . . C64 C 0.33854(19) 0.3045(3) 0.2110(3) 0.0318(11) Uani 1 1 d . . . . . H64 H 0.3425 0.2871 0.1672 0.038 Uiso 1 1 calc R . . . . C59 C 0.62122(18) 0.8748(3) 0.1153(3) 0.0301(11) Uani 1 1 d . . . . . H59 H 0.6467 0.8548 0.1473 0.036 Uiso 1 1 calc R . . . . C8 C 0.55837(19) 0.8398(4) 0.2976(3) 0.0379(13) Uani 1 1 d . . . . . H8 H 0.5872 0.8383 0.3217 0.046 Uiso 1 1 calc R . . . . C72 C 0.35663(19) 0.4328(4) 0.1647(3) 0.0341(12) Uani 1 1 d . . . . . C67 C 0.3140(2) 0.1586(4) 0.2629(3) 0.0383(13) Uani 1 1 d . . . . . H67A H 0.3081 0.1022 0.2591 0.046 Uiso 1 1 calc R . . . . H67B H 0.3095 0.1759 0.3060 0.046 Uiso 1 1 calc R . . . . C37 C 0.49245(19) 0.2923(4) 0.2081(3) 0.0347(12) Uani 1 1 d . . . . . H37 H 0.4676 0.2875 0.1742 0.042 Uiso 1 1 calc R . . . . C34 C 0.56888(18) 0.3012(4) 0.2430(3) 0.0342(12) Uani 1 1 d . . . . . H34 H 0.5964 0.3037 0.2327 0.041 Uiso 1 1 calc R . . . . C71 C 0.35454(18) 0.5151(3) 0.1845(3) 0.0304(11) Uani 1 1 d . . . . . C73 C 0.35704(19) 0.5823(4) 0.1481(3) 0.0325(11) Uani 1 1 d . . . . . H73 H 0.3640 0.5818 0.1062 0.039 Uiso 1 1 calc R . . . . C85 C 0.4559(2) 0.5563(5) 0.2717(4) 0.0468(15) Uani 1 1 d . . . . . C43 C 0.6130(2) 0.2534(3) -0.0483(3) 0.0332(12) Uani 1 1 d . . . . . H43A H 0.6404 0.2729 -0.0572 0.040 Uiso 1 1 calc R . . . . H43B H 0.5893 0.2746 -0.0821 0.040 Uiso 1 1 calc R . . . . C33 C 0.5657(2) 0.3045(4) 0.3077(3) 0.0360(12) Uani 1 1 d . . . . . C39 C 0.4453(2) 0.2919(4) 0.2892(3) 0.0367(12) Uani 1 1 d . . . . . H39 H 0.4416 0.3046 0.3317 0.044 Uiso 1 1 calc R . . . . C81 C 0.3518(2) 0.9910(4) 0.1748(3) 0.0354(12) Uani 1 1 d . . . . . H81A H 0.3549 1.0077 0.2207 0.042 Uiso 1 1 calc R . . . . H81B H 0.3735 1.0190 0.1563 0.042 Uiso 1 1 calc R . . . . C44 C 0.6124(2) 0.1645(4) -0.0517(3) 0.0405(14) Uani 1 1 d . . . . . H44A H 0.6139 0.1477 -0.0963 0.049 Uiso 1 1 calc R . . . . H44B H 0.6377 0.1435 -0.0210 0.049 Uiso 1 1 calc R . . . . C19 C 0.5933(2) 0.7269(4) 0.5669(3) 0.0415(14) Uani 1 1 d . . . . . C16 C 0.6536(2) 0.7435(4) 0.5245(3) 0.0418(14) Uani 1 1 d . . . . . C32 C 0.6058(2) 0.3035(4) 0.3582(3) 0.0401(13) Uani 1 1 d . . . . . H32 H 0.6322 0.3126 0.3451 0.048 Uiso 1 1 calc R . . . . C68 C 0.3603(2) 0.1738(4) 0.2586(3) 0.0377(13) Uani 1 1 d . . . . . H68A H 0.3653 0.1524 0.2171 0.045 Uiso 1 1 calc R . . . . H68B H 0.3797 0.1465 0.2948 0.045 Uiso 1 1 calc R . . . . C63 C 0.37125(18) 0.2607(4) 0.2622(3) 0.0312(11) Uani 1 1 d . . . . . H63 H 0.3717 0.2816 0.3068 0.037 Uiso 1 1 calc R . . . . C38 C 0.4879(2) 0.2974(4) 0.2733(3) 0.0357(12) Uani 1 1 d . . . . . C11 C 0.6158(2) 0.8658(4) 0.5444(3) 0.0376(13) Uani 1 1 d . . . . . H11 H 0.6387 0.8874 0.5234 0.045 Uiso 1 1 calc R . . . . C69 C 0.34010(19) 0.4356(4) 0.2668(3) 0.0326(11) Uani 1 1 d . . . . . C57 C 0.66128(19) 0.8729(4) 0.0250(3) 0.0343(12) Uani 1 1 d . . . . . H57A H 0.6876 0.8548 0.0555 0.041 Uiso 1 1 calc R . . . . H57B H 0.6616 0.8518 -0.0188 0.041 Uiso 1 1 calc R . . . . C78 C 0.33691(19) 0.5854(4) 0.2769(3) 0.0319(11) Uani 1 1 d . . . . . H78 H 0.3306 0.5866 0.3192 0.038 Uiso 1 1 calc R . . . . C62 C 0.6610(2) 0.9605(4) 0.0224(3) 0.0414(14) Uani 1 1 d . . . . . H62A H 0.6354 0.9784 -0.0096 0.050 Uiso 1 1 calc R . . . . H62B H 0.6868 0.9790 0.0077 0.050 Uiso 1 1 calc R . . . . C84 C 0.28074(19) 0.8800(4) 0.1578(3) 0.0372(13) Uani 1 1 d . . . . . H84A H 0.2587 0.8514 0.1753 0.045 Uiso 1 1 calc R . . . . H84B H 0.2787 0.8636 0.1121 0.045 Uiso 1 1 calc R . . . . C83 C 0.2727(2) 0.9677(4) 0.1604(3) 0.0402(14) Uani 1 1 d . . . . . H83A H 0.2443 0.9803 0.1328 0.048 Uiso 1 1 calc R . . . . H83B H 0.2725 0.9831 0.2058 0.048 Uiso 1 1 calc R . . . . C65 C 0.2922(2) 0.2879(4) 0.2141(3) 0.0388(13) Uani 1 1 d . . . . . H65A H 0.2727 0.3149 0.1779 0.047 Uiso 1 1 calc R . . . . H65B H 0.2865 0.3081 0.2556 0.047 Uiso 1 1 calc R . . . . C45 C 0.5718(2) 0.1325(4) -0.0346(3) 0.0427(14) Uani 1 1 d . . . . . H45A H 0.5723 0.0751 -0.0358 0.051 Uiso 1 1 calc R . . . . H45B H 0.5464 0.1504 -0.0672 0.051 Uiso 1 1 calc R . . . . C22 C 0.6123(2) 0.4262(4) 0.5546(3) 0.0403(14) Uani 1 1 d . . . . . C18 C 0.6111(2) 0.6478(4) 0.5573(3) 0.0387(13) Uani 1 1 d . . . . . C66 C 0.2830(2) 0.2010(4) 0.2096(4) 0.0442(15) Uani 1 1 d . . . . . H66A H 0.2532 0.1912 0.2140 0.053 Uiso 1 1 calc R . . . . H66B H 0.2860 0.1815 0.1664 0.053 Uiso 1 1 calc R . . . . C24 C 0.6721(2) 0.4464(5) 0.5125(3) 0.0456(15) Uani 1 1 d . . . . . C10 C 0.5729(2) 0.8921(4) 0.5037(3) 0.0406(14) Uani 1 1 d . . . . . H10 H 0.5489 0.8676 0.5204 0.049 Uiso 1 1 calc R . . . . C130 C 0.2568(2) 0.5947(5) 0.0438(3) 0.0465(16) Uani 1 1 d . . . . . C40 C 0.5247(2) 0.3042(4) 0.3228(3) 0.0373(13) Uani 1 1 d . . . . . H40 H 0.5221 0.3088 0.3669 0.045 Uiso 1 1 calc R . . . . C27 C 0.6501(2) 0.2791(5) 0.4578(3) 0.0465(16) Uani 1 1 d . . . . . H27 H 0.6714 0.3088 0.4388 0.056 Uiso 1 1 calc R . . . . C82 C 0.3072(2) 1.0125(4) 0.1366(3) 0.0412(14) Uani 1 1 d . . . . . H82A H 0.3025 1.0688 0.1412 0.049 Uiso 1 1 calc R . . . . H82B H 0.3052 1.0013 0.0898 0.049 Uiso 1 1 calc R . . . . C17 C 0.6472(2) 0.6588(5) 0.5321(3) 0.0432(14) Uani 1 1 d . . . . . C23 C 0.6554(2) 0.5240(4) 0.5259(3) 0.0428(14) Uani 1 1 d . . . . . C60 C 0.6224(2) 0.9636(4) 0.1142(3) 0.0376(13) Uani 1 1 d . . . . . H60A H 0.5955 0.9832 0.0862 0.045 Uiso 1 1 calc R . . . . H60B H 0.6240 0.9835 0.1589 0.045 Uiso 1 1 calc R . . . . C20 C 0.5957(2) 0.5746(4) 0.5683(3) 0.0404(14) Uani 1 1 d . . . . . H20 H 0.5709 0.5676 0.5860 0.049 Uiso 1 1 calc R . . . . C122 C 0.7637(3) 0.5411(7) 0.6996(5) 0.064(2) Uani 1 1 d . . . . . C26 C 0.6517(2) 0.3076(4) 0.5276(3) 0.0416(14) Uani 1 1 d . . . . . H26 H 0.6278 0.2819 0.5437 0.050 Uiso 1 1 calc R . . . . C12 C 0.6242(2) 0.8973(4) 0.6142(3) 0.0443(15) Uani 1 1 d . . . . . H12A H 0.6033 0.8743 0.6375 0.053 Uiso 1 1 calc R . . . . H12B H 0.6533 0.8820 0.6375 0.053 Uiso 1 1 calc R . . . . C25 C 0.6712(2) 0.5972(4) 0.5158(3) 0.0462(15) Uani 1 1 d . . . . . H25 H 0.6964 0.6046 0.4991 0.055 Uiso 1 1 calc R . . . . C131 C 0.2592(2) 0.6346(5) -0.0120(3) 0.0499(17) Uani 1 1 d . . . . . H131 H 0.2698 0.6103 -0.0460 0.060 Uiso 1 1 calc R . . . . C61 C 0.6605(2) 0.9945(4) 0.0887(3) 0.0414(14) Uani 1 1 d . . . . . H61A H 0.6588 1.0518 0.0855 0.050 Uiso 1 1 calc R . . . . H61B H 0.6875 0.9809 0.1197 0.050 Uiso 1 1 calc R . . . . O19 O 0.7616(3) 0.5521(8) 0.7558(5) 0.119(4) Uani 1 1 d . . . . . C135 C 0.2415(2) 0.6286(5) 0.0941(4) 0.0512(17) Uani 1 1 d . . . . . H135 H 0.2404 0.6000 0.1325 0.061 Uiso 1 1 calc R . . . . O13 O 0.4417(3) 0.6152(7) 0.2899(5) 0.106(3) Uani 1 1 d . . . . . C21 C 0.6190(2) 0.5121(4) 0.5518(3) 0.0401(13) Uani 1 1 d . . . . . O14 O 0.4485(3) 0.4924(6) 0.2898(5) 0.105(3) Uani 1 1 d . . . . . C15 C 0.5694(3) 0.9809(5) 0.5061(3) 0.0555(19) Uani 1 1 d . . . . . H15A H 0.5913 1.0042 0.4847 0.067 Uiso 1 1 calc R . . . . H15B H 0.5408 0.9970 0.4812 0.067 Uiso 1 1 calc R . . . . O20 O 0.7532(3) 0.5907(6) 0.6582(6) 0.116(3) Uani 1 1 d . . . . . C132 C 0.2458(2) 0.7118(5) -0.0173(4) 0.0518(17) Uani 1 1 d . . . . . H132 H 0.2474 0.7408 -0.0552 0.062 Uiso 1 1 calc R . . . . C134 C 0.2277(2) 0.7053(5) 0.0875(4) 0.057(2) Uani 1 1 d . . . . . H134 H 0.2165 0.7294 0.1210 0.068 Uiso 1 1 calc R . . . . C133 C 0.2303(2) 0.7462(5) 0.0321(4) 0.0538(18) Uani 1 1 d . . . . . H133 H 0.2213 0.7989 0.0280 0.065 Uiso 1 1 calc R . . . . C30 C 0.7032(3) 0.1981(5) 0.5709(4) 0.062(2) Uani 1 1 d . . . . . H30A H 0.6807 0.1683 0.5860 0.074 Uiso 1 1 calc R . . . . H30B H 0.7312 0.1860 0.6001 0.074 Uiso 1 1 calc R . . . . C13 C 0.6203(3) 0.9853(5) 0.6145(4) 0.0551(18) Uani 1 1 d . . . . . H13A H 0.6430 1.0085 0.5951 0.066 Uiso 1 1 calc R . . . . H13B H 0.6245 1.0038 0.6601 0.066 Uiso 1 1 calc R . . . . C0AA C 0.6604(3) 0.1927(6) 0.4570(4) 0.063(2) Uani 1 1 d . . . . . H0AA H 0.6604 0.1764 0.4118 0.076 Uiso 1 1 calc R . . . . H0AB H 0.6378 0.1628 0.4721 0.076 Uiso 1 1 calc R . . . . C31 C 0.6940(3) 0.2848(5) 0.5736(3) 0.0538(19) Uani 1 1 d . . . . . H31A H 0.7178 0.3143 0.5616 0.065 Uiso 1 1 calc R . . . . H31B H 0.6927 0.2992 0.6188 0.065 Uiso 1 1 calc R . . . . C29 C 0.7043(3) 0.1744(6) 0.5011(4) 0.070(3) Uani 1 1 d . . . . . H29A H 0.7106 0.1183 0.4993 0.084 Uiso 1 1 calc R . . . . H29B H 0.7272 0.2035 0.4859 0.084 Uiso 1 1 calc R . . . . C124 C 0.7849(3) 0.4075(7) 0.7237(4) 0.071(3) Uani 1 1 d . . . . . H124 H 0.7798 0.4146 0.7663 0.085 Uiso 1 1 calc R . . . . C14 C 0.5758(3) 1.0121(6) 0.5757(4) 0.062(2) Uani 1 1 d . . . . . H14A H 0.5530 0.9923 0.5967 0.075 Uiso 1 1 calc R . . . . H14B H 0.5744 1.0695 0.5751 0.075 Uiso 1 1 calc R . . . . C123 C 0.7790(2) 0.4679(6) 0.6807(4) 0.062(2) Uani 1 1 d . . . . . C86 C 0.4850(3) 0.5642(5) 0.2255(4) 0.065(2) Uani 1 1 d D . . . . C28 C 0.5000 0.9344(9) 0.0000 0.067(3) Uiso 1 2 d S T P . . H28A H 0.5029 0.9767 -0.0286 0.101 Uiso 1 1 d R . . . . H28B H 0.5176 0.8919 -0.0080 0.101 Uiso 1 1 d R . . . . H28C H 0.4706 0.9181 -0.0080 0.101 Uiso 1 1 d R . . . . C125 C 0.7977(3) 0.3382(7) 0.7063(6) 0.080(3) Uani 1 1 d . . . . . H125 H 0.7997 0.2949 0.7349 0.096 Uiso 1 1 calc R . . . . C101 C 0.7485(4) 0.3550(7) 0.3792(7) 0.045(3) Uiso 0.5 1 d D U . . . H101 H 0.7686 0.3568 0.4196 0.054 Uiso 0.5 1 calc R . . . . C89 C 0.5391(4) 0.5765(6) 0.1420(6) 0.086(3) Uani 1 1 d D . . . . H89 H 0.5600 0.5812 0.1160 0.103 Uiso 1 1 calc R . . . . C87 C 0.4999(4) 0.4990(6) 0.2036(6) 0.087(3) Uani 1 1 d D . . . . H87 H 0.4914 0.4497 0.2166 0.105 Uiso 1 1 calc R . . . . C126 C 0.8086(3) 0.3307(9) 0.6423(7) 0.093(4) Uani 1 1 d . . . . . H126 H 0.8200 0.2837 0.6296 0.111 Uiso 1 1 calc R . . . . O136 O 0.5121(4) 0.9561(8) 0.0600(6) 0.065(3) Uiso 0.5 1 d D . . . . H136 H 0.5308 0.9262 0.0944 0.097 Uiso 0.5 1 d DR . . . . C99 C 0.7447(7) 0.4938(11) 0.3884(14) 0.081(5) Uani 0.5 1 d . U . . . C128 C 0.7873(4) 0.4625(8) 0.6188(5) 0.084(3) Uani 1 1 d . . . . . H128 H 0.7830 0.5055 0.5898 0.101 Uiso 1 1 calc R . . . . C91 C 0.4942(4) 0.6356(6) 0.2040(6) 0.084(3) Uani 1 1 d D . . . . H91 H 0.4827 0.6810 0.2195 0.101 Uiso 1 1 calc R . . . . C102 C 0.7377(4) 0.2842(8) 0.3524(6) 0.043(3) Uiso 0.5 1 d D U . . . H102 H 0.7475 0.2383 0.3760 0.052 Uiso 0.5 1 calc R . . . . C95 C 0.5697(5) 0.5015(9) 0.3790(7) 0.058(4) Uiso 0.5 1 d D . . . . H95 H 0.5676 0.4499 0.3940 0.070 Uiso 0.5 1 calc R . . . . C100 C 0.7325(5) 0.4234(9) 0.3526(7) 0.055(3) Uiso 0.5 1 d D U . . . C104 C 0.6980(5) 0.3496(8) 0.2610(8) 0.059(4) Uiso 0.5 1 d D U . . . H104 H 0.6808 0.3479 0.2180 0.071 Uiso 0.5 1 calc R . . . . C103 C 0.7128(5) 0.2800(9) 0.2912(7) 0.053(3) Uiso 0.5 1 d D U . . . H103 H 0.7058 0.2316 0.2699 0.064 Uiso 0.5 1 calc R . . . . C90 C 0.5201(5) 0.6411(7) 0.1599(6) 0.094(4) Uani 1 1 d D . . . . H90 H 0.5247 0.6900 0.1418 0.113 Uiso 1 1 calc R . . . . C105 C 0.7069(6) 0.4206(11) 0.2904(8) 0.073(5) Uiso 0.5 1 d D U . . . H105 H 0.6958 0.4669 0.2685 0.087 Uiso 0.5 1 calc R . . . . C127 C 0.8019(4) 0.3933(9) 0.6011(6) 0.093(4) Uani 1 1 d . . . . . H127 H 0.8076 0.3882 0.5587 0.112 Uiso 1 1 calc R . . . . O21 O 0.7769(6) 0.4935(10) 0.4325(11) 0.101(5) Uani 0.5 1 d . U . . . C94 C 0.5947(5) 0.5158(8) 0.3342(7) 0.061(4) Uiso 0.5 1 d D . . . . H94 H 0.6078 0.4745 0.3157 0.073 Uiso 0.5 1 calc R . . . . O18 O 0.6335(6) 0.5578(13) 0.2391(9) 0.104(5) Uiso 0.5 1 d . . . . . C88 C 0.5284(6) 0.5048(8) 0.1612(8) 0.116(5) Uani 1 1 d D . . . . H88 H 0.5400 0.4594 0.1460 0.139 Uiso 1 1 calc R . . . . C92 C 0.6243(7) 0.6044(15) 0.2706(10) 0.083(6) Uiso 0.5 1 d D . . . . C96 C 0.5477(6) 0.5600(8) 0.4025(10) 0.079(5) Uiso 0.5 1 d D . . . . H96 H 0.5278 0.5480 0.4288 0.095 Uiso 0.5 1 calc R . . . . C93 C 0.6003(7) 0.5918(8) 0.3171(10) 0.080(5) Uiso 0.5 1 d D . . . . C97 C 0.5550(7) 0.6361(10) 0.3876(10) 0.077(5) Uiso 0.5 1 d D . . . . H97 H 0.5410 0.6774 0.4047 0.093 Uiso 0.5 1 calc R . . . . O22 O 0.7212(7) 0.5495(10) 0.3766(12) 0.115(6) Uani 0.5 1 d . U . . . O17 O 0.6306(11) 0.676(2) 0.2624(16) 0.173(11) Uiso 0.5 1 d . . . . . C98 C 0.5830(9) 0.6511(13) 0.3473(14) 0.122(10) Uiso 0.5 1 d D . . . . H98 H 0.5904 0.7033 0.3402 0.147 Uiso 0.5 1 calc R . . . . C109 C 0.4945(3) 0.0495(7) 0.2049(5) 0.063(3) Uiso 0.8 1 d D . . . . H109 H 0.4808 0.0387 0.1610 0.076 Uiso 0.5 1 calc R . . A 1 H10A H 0.4744 0.0349 0.1666 0.076 Uiso 0.3 1 calc R . . B 2 C106 C 0.5990(4) 0.0238(8) 0.3172(6) 0.042(3) Uiso 0.5 1 d . . . C 1 C107 C 0.5549(5) 0.0471(9) 0.2913(6) 0.052(3) Uiso 0.5 1 d D . . C 1 O26 O 0.6175(5) -0.0138(9) 0.2816(7) 0.074(3) Uiso 0.5 1 d . . . C 1 C108 C 0.5361(5) 0.0301(12) 0.2276(8) 0.064(4) Uiso 0.5 1 d D . . C 1 H108 H 0.5521 0.0052 0.2001 0.077 Uiso 0.5 1 calc R . . C 1 C110 C 0.4725(7) 0.0846(14) 0.2459(9) 0.076(5) Uiso 0.5 1 d D . . C 1 H110 H 0.4430 0.0965 0.2305 0.091 Uiso 0.5 1 calc R . . C 1 C112 C 0.5342(6) 0.0858(11) 0.3316(9) 0.062(4) Uiso 0.5 1 d D . . C 1 H112 H 0.5487 0.1005 0.3742 0.074 Uiso 0.5 1 calc R . . C 1 O25 O 0.6177(5) 0.0430(10) 0.3734(8) 0.087(4) Uiso 0.5 1 d . . . C 1 C111 C 0.4918(7) 0.1032(15) 0.3089(10) 0.083(6) Uiso 0.5 1 d D . . C 1 H111 H 0.4758 0.1279 0.3365 0.100 Uiso 0.5 1 calc R . . C 1 O1A O 0.6487(3) 0.2053(6) 0.1775(5) 0.051(2) Uiso 0.5 1 d D . . D 1 H1A H 0.6297 0.2399 0.1718 0.077 Uiso 0.5 1 calc DGR . . D 1 C120 C 0.6379(5) 0.1468(9) 0.2174(7) 0.051(3) Uiso 0.5 1 d D . . D 1 H12C H 0.6096 0.1257 0.1974 0.076 Uiso 0.5 1 calc GR . . D 1 H12D H 0.6371 0.1684 0.2603 0.076 Uiso 0.5 1 calc GR . . D 1 H12E H 0.6593 0.1053 0.2224 0.076 Uiso 0.5 1 calc GR . . D 1 O24 O 0.6172(6) 0.1177(11) 0.2016(8) 0.049(4) Uiso 0.3 1 d D . . C 2 C119 C 0.6091(5) 0.1081(10) 0.2585(7) 0.026(3) Uiso 0.3 1 d D . . C 2 O27 O 0.5445(6) 0.1920(12) 0.4700(9) 0.080(5) Uiso 0.4 1 d D . . . . H27A H 0.5687 0.2211 0.4603 0.120 Uiso 0.4 1 d DR . . . . C121 C 0.5171(11) 0.228(2) 0.501(2) 0.112(11) Uiso 0.4 1 d D . . . . H12F H 0.4936 0.2492 0.4697 0.168 Uiso 0.4 1 d R . . . . H12G H 0.5064 0.1914 0.5282 0.168 Uiso 0.4 1 d R . . . . H12H H 0.5314 0.2696 0.5282 0.168 Uiso 0.4 1 d R . . . . C117 C 0.5362(5) 0.0704(13) 0.2035(9) 0.039(4) Uiso 0.3 1 d D . . C 2 H117 H 0.5456 0.0716 0.1636 0.047 Uiso 0.3 1 calc R . . C 2 C116 C 0.5634(6) 0.0892(11) 0.2612(7) 0.031(4) Uiso 0.3 1 d D . . C 2 C115 C 0.5550(8) 0.0921(14) 0.3225(10) 0.047(5) Uiso 0.3 1 d D . . C 2 H115 H 0.5759 0.1045 0.3605 0.056 Uiso 0.3 1 calc R . . C 2 C114 C 0.5124(8) 0.0747(16) 0.3228(12) 0.053(6) Uiso 0.3 1 d D . . C 2 H114 H 0.5029 0.0792 0.3625 0.063 Uiso 0.3 1 calc R . . C 2 C113 C 0.4835(9) 0.0510(18) 0.2668(9) 0.056(6) Uiso 0.3 1 d D . . C 2 H113 H 0.4555 0.0354 0.2703 0.067 Uiso 0.3 1 calc R . . C 2 O23 O 0.6348(8) 0.1141(14) 0.3047(11) 0.073(5) Uiso 0.3 1 d . . . C 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 O8 0.042(2) 0.030(2) 0.039(2) 0.0007(17) -0.0075(18) 0.0042(17) O11 0.058(3) 0.029(2) 0.0276(19) 0.0030(16) 0.0121(18) 0.0020(18) O12 0.057(3) 0.035(2) 0.038(2) -0.0099(18) 0.0190(19) -0.005(2) O6 0.037(2) 0.031(2) 0.039(2) 0.0010(16) -0.0022(17) -0.0031(17) O5 0.038(2) 0.031(2) 0.043(2) 0.0025(17) -0.0037(18) 0.0031(17) O7 0.031(2) 0.036(2) 0.048(2) -0.0063(18) -0.0090(18) -0.0002(17) O9 0.076(3) 0.033(2) 0.040(2) -0.0010(18) 0.032(2) 0.008(2) O10 0.053(2) 0.035(2) 0.0283(19) 0.0009(16) 0.0143(17) -0.0057(19) N10 0.030(2) 0.028(2) 0.027(2) -0.0016(18) 0.0024(17) 0.0016(18) N2 0.025(2) 0.032(2) 0.031(2) -0.0023(18) 0.0046(17) -0.0005(18) N12 0.030(2) 0.026(2) 0.031(2) -0.0058(18) 0.0079(17) 0.0028(18) N7 0.034(2) 0.033(2) 0.027(2) 0.0028(18) 0.0061(18) 0.0001(19) O1 0.057(3) 0.047(3) 0.068(3) -0.003(2) 0.035(3) 0.005(2) N3 0.027(2) 0.033(2) 0.031(2) -0.0048(18) 0.0060(17) -0.0025(18) O3 0.056(3) 0.048(3) 0.062(3) -0.004(2) 0.021(2) -0.004(2) O2 0.046(3) 0.057(3) 0.082(4) 0.013(3) 0.030(3) 0.005(2) N1 0.034(2) 0.051(3) 0.029(2) 0.001(2) 0.0071(19) 0.004(2) N4 0.036(3) 0.044(3) 0.033(2) 0.001(2) 0.008(2) 0.002(2) N8 0.034(2) 0.035(3) 0.034(2) 0.0043(19) 0.0117(19) 0.002(2) N11 0.042(3) 0.026(2) 0.029(2) 0.0008(18) 0.0094(19) 0.002(2) O16 0.049(3) 0.070(4) 0.072(4) 0.003(3) 0.009(3) -0.003(3) N9 0.032(2) 0.026(2) 0.026(2) 0.0012(17) 0.0044(17) 0.0016(17) N6 0.045(3) 0.053(3) 0.033(2) -0.010(2) 0.007(2) 0.000(3) O4 0.059(3) 0.058(3) 0.071(3) 0.000(3) 0.031(3) 0.014(3) C4 0.029(3) 0.037(3) 0.035(3) 0.001(2) 0.005(2) -0.003(2) C129 0.026(3) 0.052(4) 0.042(3) -0.010(3) 0.004(2) -0.004(3) O15 0.074(4) 0.076(4) 0.064(3) -0.012(3) 0.014(3) 0.014(3) C42 0.034(3) 0.019(2) 0.032(3) 0.0040(19) 0.007(2) 0.002(2) N5 0.048(3) 0.049(3) 0.031(2) -0.007(2) 0.007(2) 0.006(3) C77 0.034(3) 0.031(3) 0.031(3) -0.004(2) 0.009(2) -0.003(2) C2 0.030(3) 0.044(3) 0.033(3) -0.001(2) 0.008(2) 0.004(2) C36 0.032(3) 0.033(3) 0.031(3) -0.003(2) 0.005(2) -0.002(2) C3 0.028(3) 0.042(3) 0.033(3) 0.002(2) 0.011(2) 0.002(2) C6 0.033(3) 0.045(3) 0.034(3) 0.000(2) 0.011(2) 0.002(2) C5 0.031(3) 0.041(3) 0.028(2) 0.002(2) 0.007(2) 0.001(2) C49 0.025(2) 0.030(3) 0.028(2) 0.002(2) 0.0010(19) -0.001(2) C80 0.025(2) 0.031(3) 0.028(2) -0.002(2) 0.0029(19) 0.003(2) C51 0.029(3) 0.028(3) 0.032(3) -0.002(2) 0.003(2) -0.002(2) C48 0.027(2) 0.029(3) 0.026(2) 0.001(2) 0.0048(19) 0.001(2) C53 0.029(3) 0.028(3) 0.035(3) -0.001(2) 0.001(2) 0.002(2) C75 0.035(3) 0.029(3) 0.030(3) -0.002(2) 0.006(2) 0.001(2) C54 0.028(3) 0.028(3) 0.030(2) -0.002(2) 0.004(2) 0.002(2) C50 0.028(2) 0.026(3) 0.026(2) 0.0007(19) 0.0043(19) 0.003(2) C74 0.033(3) 0.025(3) 0.031(2) 0.001(2) 0.010(2) 0.002(2) C52 0.028(3) 0.028(3) 0.030(2) -0.002(2) 0.004(2) -0.001(2) C7 0.026(3) 0.052(4) 0.035(3) 0.000(3) 0.006(2) 0.003(3) C46 0.045(3) 0.028(3) 0.042(3) 0.004(2) 0.016(2) -0.004(2) C76 0.031(3) 0.030(3) 0.027(2) -0.004(2) 0.0033(19) -0.003(2) C70 0.036(3) 0.031(3) 0.026(2) -0.001(2) 0.007(2) -0.001(2) C9 0.031(3) 0.032(3) 0.030(3) -0.001(2) 0.005(2) -0.002(2) C55 0.029(3) 0.032(3) 0.027(2) 0.003(2) 0.002(2) 0.002(2) C56 0.030(3) 0.030(3) 0.031(3) -0.001(2) 0.004(2) 0.003(2) C58 0.030(3) 0.024(3) 0.029(2) -0.005(2) 0.005(2) 0.003(2) C47 0.029(3) 0.030(3) 0.025(2) 0.001(2) 0.0035(19) -0.001(2) C35 0.036(3) 0.037(3) 0.033(3) -0.003(2) 0.004(2) 0.002(2) C1 0.030(3) 0.050(4) 0.033(3) 0.004(2) 0.010(2) 0.005(2) C41 0.035(3) 0.027(3) 0.027(2) 0.002(2) 0.005(2) 0.001(2) C79 0.030(3) 0.026(3) 0.036(3) -0.006(2) 0.007(2) 0.000(2) C64 0.039(3) 0.025(3) 0.032(3) -0.004(2) 0.009(2) 0.002(2) C59 0.030(3) 0.030(3) 0.030(3) -0.003(2) 0.007(2) -0.001(2) C8 0.029(3) 0.051(4) 0.032(3) 0.000(3) 0.003(2) 0.001(3) C72 0.039(3) 0.036(3) 0.030(3) 0.001(2) 0.013(2) 0.005(2) C67 0.045(3) 0.028(3) 0.044(3) -0.001(2) 0.014(3) -0.003(2) C37 0.029(3) 0.041(3) 0.034(3) -0.002(2) 0.008(2) -0.003(2) C34 0.028(3) 0.041(3) 0.033(3) -0.002(2) 0.006(2) 0.001(2) C71 0.035(3) 0.027(3) 0.031(2) -0.001(2) 0.009(2) 0.006(2) C73 0.039(3) 0.034(3) 0.028(3) 0.002(2) 0.013(2) 0.001(2) C85 0.039(3) 0.053(4) 0.050(4) 0.005(3) 0.011(3) 0.001(3) C43 0.042(3) 0.027(3) 0.032(3) 0.001(2) 0.012(2) 0.003(2) C33 0.036(3) 0.038(3) 0.034(3) -0.001(2) 0.007(2) 0.000(2) C39 0.038(3) 0.043(3) 0.032(3) -0.004(2) 0.014(2) 0.001(3) C81 0.041(3) 0.029(3) 0.034(3) 0.001(2) 0.004(2) -0.001(2) C44 0.057(4) 0.028(3) 0.039(3) -0.001(2) 0.017(3) 0.001(3) C19 0.043(3) 0.053(4) 0.030(3) -0.003(3) 0.013(2) -0.003(3) C16 0.036(3) 0.049(4) 0.041(3) 0.004(3) 0.009(2) 0.006(3) C32 0.040(3) 0.043(3) 0.037(3) -0.007(3) 0.008(2) 0.002(3) C68 0.043(3) 0.030(3) 0.041(3) 0.005(2) 0.012(2) 0.003(2) C63 0.030(3) 0.033(3) 0.033(3) 0.000(2) 0.010(2) 0.002(2) C38 0.038(3) 0.037(3) 0.032(3) -0.004(2) 0.009(2) -0.004(2) C11 0.043(3) 0.040(3) 0.028(3) 0.001(2) 0.003(2) 0.001(3) C69 0.037(3) 0.035(3) 0.027(2) 0.001(2) 0.009(2) 0.000(2) C57 0.037(3) 0.038(3) 0.030(3) -0.005(2) 0.012(2) -0.004(2) C78 0.040(3) 0.029(3) 0.027(2) -0.001(2) 0.010(2) -0.003(2) C62 0.048(4) 0.039(3) 0.037(3) 0.003(2) 0.010(3) -0.008(3) C84 0.027(3) 0.034(3) 0.048(3) -0.008(2) 0.001(2) -0.001(2) C83 0.031(3) 0.039(3) 0.047(3) -0.012(3) -0.001(2) 0.012(2) C65 0.038(3) 0.029(3) 0.047(3) -0.004(2) 0.004(2) 0.006(2) C45 0.063(4) 0.024(3) 0.042(3) -0.003(2) 0.014(3) -0.004(3) C22 0.040(3) 0.047(4) 0.032(3) -0.011(2) 0.003(2) 0.007(3) C18 0.042(3) 0.047(4) 0.028(3) 0.002(2) 0.009(2) 0.003(3) C66 0.039(3) 0.037(3) 0.053(4) -0.008(3) 0.003(3) -0.003(3) C24 0.049(4) 0.053(4) 0.036(3) 0.000(3) 0.011(3) 0.011(3) C10 0.039(3) 0.052(4) 0.031(3) 0.002(3) 0.007(2) 0.009(3) C130 0.033(3) 0.059(4) 0.045(3) -0.011(3) 0.003(3) -0.008(3) C40 0.037(3) 0.048(4) 0.028(3) -0.002(2) 0.010(2) 0.000(3) C27 0.046(3) 0.060(4) 0.029(3) -0.014(3) 0.000(2) 0.008(3) C82 0.049(3) 0.034(3) 0.036(3) -0.004(2) -0.002(3) 0.012(3) C17 0.039(3) 0.055(4) 0.036(3) 0.000(3) 0.009(2) 0.004(3) C23 0.039(3) 0.054(4) 0.035(3) -0.003(3) 0.009(2) 0.007(3) C60 0.036(3) 0.036(3) 0.041(3) -0.009(2) 0.010(2) -0.001(2) C20 0.043(3) 0.048(4) 0.032(3) -0.002(3) 0.013(2) 0.004(3) C122 0.042(4) 0.089(7) 0.062(5) -0.016(5) 0.010(3) -0.002(4) C26 0.051(4) 0.044(4) 0.028(3) -0.010(2) 0.005(2) 0.007(3) C12 0.052(4) 0.047(4) 0.031(3) 0.000(3) 0.002(3) 0.004(3) C25 0.041(3) 0.052(4) 0.051(4) -0.001(3) 0.021(3) 0.004(3) C131 0.036(3) 0.070(5) 0.042(3) -0.014(3) 0.005(3) -0.007(3) C61 0.044(3) 0.032(3) 0.047(3) -0.004(3) 0.010(3) -0.005(3) O19 0.072(5) 0.185(11) 0.098(6) -0.063(6) 0.012(4) 0.018(6) C135 0.041(3) 0.067(5) 0.046(3) -0.012(3) 0.011(3) -0.016(3) O13 0.087(6) 0.123(8) 0.114(7) -0.005(6) 0.039(5) -0.009(5) C21 0.044(3) 0.049(4) 0.028(3) -0.002(2) 0.008(2) 0.002(3) O14 0.080(5) 0.115(7) 0.125(7) 0.034(6) 0.034(5) 0.001(5) C15 0.065(5) 0.057(5) 0.039(3) -0.002(3) -0.002(3) 0.019(4) O20 0.093(6) 0.098(7) 0.158(9) -0.010(7) 0.032(6) 0.003(5) C132 0.043(4) 0.058(4) 0.051(4) -0.007(3) 0.002(3) -0.011(3) C134 0.042(4) 0.070(5) 0.059(4) -0.026(4) 0.014(3) -0.014(3) C133 0.038(3) 0.056(4) 0.063(4) -0.015(4) 0.002(3) -0.013(3) C30 0.081(6) 0.060(5) 0.039(3) 0.000(3) 0.002(3) 0.024(4) C13 0.068(5) 0.049(4) 0.042(3) -0.006(3) -0.002(3) 0.006(4) C0AA 0.074(5) 0.064(5) 0.047(4) -0.021(4) 0.002(4) 0.026(4) C31 0.069(5) 0.056(4) 0.030(3) -0.010(3) -0.004(3) 0.016(4) C29 0.084(6) 0.070(6) 0.049(4) -0.013(4) -0.002(4) 0.037(5) C124 0.036(4) 0.119(9) 0.056(4) -0.008(5) 0.004(3) -0.018(5) C14 0.075(5) 0.065(5) 0.045(4) -0.003(4) 0.010(4) 0.015(4) C123 0.038(4) 0.099(7) 0.050(4) -0.010(4) 0.013(3) -0.013(4) C86 0.063(5) 0.069(6) 0.062(5) -0.003(4) 0.008(4) -0.004(4) C125 0.036(4) 0.091(8) 0.104(8) 0.002(6) -0.007(4) -0.010(4) C89 0.081(7) 0.081(7) 0.107(8) 0.017(6) 0.043(6) -0.008(6) C87 0.119(9) 0.044(5) 0.119(9) 0.002(5) 0.072(8) -0.003(5) C126 0.053(5) 0.105(9) 0.118(9) -0.037(8) 0.013(6) -0.007(5) C99 0.068(9) 0.046(8) 0.146(15) 0.007(9) 0.060(9) -0.008(7) C128 0.089(7) 0.110(9) 0.060(5) -0.017(5) 0.030(5) -0.013(6) C91 0.086(7) 0.046(5) 0.137(10) 0.002(5) 0.059(7) -0.001(5) C90 0.142(11) 0.057(6) 0.088(7) 0.002(5) 0.038(7) -0.012(7) C127 0.099(8) 0.112(10) 0.076(7) -0.024(7) 0.035(6) -0.016(7) O21 0.090(9) 0.070(9) 0.158(14) -0.022(9) 0.059(9) -0.019(7) C88 0.157(14) 0.083(9) 0.120(10) -0.010(8) 0.059(10) 0.012(9) O22 0.124(12) 0.061(8) 0.173(17) 0.009(9) 0.058(11) 0.013(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O8 C51 1.196(7) . ? O11 C75 1.206(7) . ? O12 C77 1.209(7) . ? O6 C47 1.220(7) . ? O5 C55 1.217(7) . ? O7 C56 1.204(7) . ? O9 C72 1.202(7) . ? O10 C69 1.208(7) . ? N10 C51 1.406(7) . ? N10 C56 1.395(7) . ? N10 C58 1.472(7) . ? N2 C80 1.453(7) . ? N2 C9 1.252(7) . ? N12 C77 1.391(7) . ? N12 C75 1.399(7) . ? N12 C79 1.480(7) . ? N7 C36 1.256(8) . ? N7 C41 1.463(7) . ? O1 C19 1.207(8) . ? N3 C7 1.269(8) . ? N3 C59 1.461(7) . ? O3 C22 1.195(9) . ? O2 C16 1.195(9) . ? N1 C1 1.275(8) . ? N1 C10 1.461(8) . ? N4 C19 1.401(9) . ? N4 C16 1.386(9) . ? N4 C11 1.481(9) . ? N8 C39 1.278(8) . ? N8 C63 1.465(7) . ? N11 C64 1.473(7) . ? N11 C72 1.399(7) . ? N11 C69 1.401(7) . ? O16 C129 1.225(9) . ? N9 C42 1.479(7) . ? N9 C55 1.399(7) . ? N9 C47 1.395(7) . ? N6 C32 1.255(8) . ? N6 C27 1.473(8) . ? O4 C24 1.223(9) . ? C4 C3 1.393(8) . ? C4 C5 1.374(8) . ? C4 C9 1.486(8) . ? C129 O15 1.231(9) . ? C129 C130 1.477(11) . ? C42 C41 1.541(8) . ? C42 C43 1.526(7) . ? N5 C22 1.396(8) . ? N5 C24 1.361(10) . ? N5 C26 1.483(9) . ? C77 C76 1.483(8) . ? C2 C3 1.394(8) . ? C2 C1 1.468(8) . ? C2 C8 1.392(8) . ? C36 C35 1.468(8) . ? C6 C5 1.411(8) . ? C6 C7 1.463(8) . ? C6 C8 1.387(8) . ? C49 C48 1.392(8) . ? C49 C50 1.398(8) . ? C80 C79 1.522(8) . ? C80 C81 1.528(8) . ? C51 C50 1.506(8) . ? C48 C54 1.393(7) . ? C48 C47 1.482(8) . ? C53 C54 1.395(8) . ? C53 C52 1.384(8) . ? C75 C74 1.492(8) . ? C54 C55 1.478(8) . ? C50 C52 1.390(7) . ? C74 C76 1.382(7) . ? C74 C73 1.388(8) . ? C52 C56 1.498(8) . ? C46 C41 1.538(8) . ? C46 C45 1.528(9) . ? C76 C78 1.389(8) . ? C70 C71 1.398(7) . ? C70 C69 1.480(8) . ? C70 C78 1.392(8) . ? C58 C59 1.526(7) . ? C58 C57 1.536(8) . ? C35 C37 1.388(9) . ? C35 C34 1.398(8) . ? C79 C84 1.522(8) . ? C64 C63 1.528(8) . ? C64 C65 1.523(9) . ? C59 C60 1.532(8) . ? C72 C71 1.482(8) . ? C67 C68 1.524(9) . ? C67 C66 1.514(10) . ? C37 C38 1.409(8) . ? C34 C33 1.385(8) . ? C71 C73 1.400(8) . ? C85 O13 1.206(12) . ? C85 O14 1.204(12) . ? C85 C86 1.488(12) . ? C43 C44 1.534(8) . ? C33 C32 1.478(9) . ? C33 C40 1.409(9) . ? C39 C38 1.469(8) . ? C81 C82 1.522(9) . ? C44 C45 1.520(10) . ? C19 C18 1.506(10) . ? C16 C17 1.487(10) . ? C68 C63 1.536(8) . ? C38 C40 1.398(8) . ? C11 C10 1.520(9) . ? C11 C12 1.531(8) . ? C57 C62 1.512(9) . ? C62 C61 1.514(9) . ? C84 C83 1.536(9) . ? C83 C82 1.516(10) . ? C65 C66 1.525(9) . ? C22 C21 1.499(10) . ? C18 C17 1.379(9) . ? C18 C20 1.391(10) . ? C24 C23 1.487(10) . ? C10 C15 1.537(11) . ? C130 C131 1.376(11) . ? C130 C135 1.384(10) . ? C27 C26 1.536(8) . ? C27 C0AA 1.525(11) . ? C17 C25 1.395(10) . ? C23 C25 1.392(11) . ? C23 C21 1.398(9) . ? C60 C61 1.525(9) . ? C20 C21 1.394(10) . ? C122 O19 1.212(12) . ? C122 O20 1.214(15) . ? C122 C123 1.438(15) . ? C26 C31 1.535(9) . ? C12 C13 1.521(11) . ? C131 C132 1.395(12) . ? C135 C134 1.391(13) . ? C15 C14 1.530(10) . ? C132 C133 1.375(12) . ? C134 C133 1.377(13) . ? C30 C31 1.528(11) . ? C30 C29 1.528(11) . ? C13 C14 1.548(12) . ? C0AA C29 1.539(12) . ? C124 C123 1.365(15) . ? C124 C125 1.338(16) . ? C123 C128 1.383(12) . ? C86 C87 1.339(12) . ? C86 C91 1.362(12) . ? C28 O136 1.291(13) . ? C28 O136 1.291(13) 2_655 ? C125 C126 1.464(18) . ? C101 C102 1.356(15) . ? C101 C100 1.357(15) . ? C89 C90 1.360(13) . ? C89 C88 1.365(14) . ? C87 C88 1.405(14) . ? C126 C127 1.37(2) . ? C99 C100 1.44(3) . ? C99 O21 1.23(3) . ? C99 O22 1.21(3) . ? C128 C127 1.360(19) . ? C91 C90 1.370(13) . ? C102 C103 1.362(15) . ? C95 C94 1.378(3) . ? C95 C96 1.380(3) . ? C100 C105 1.385(17) . ? C104 C103 1.391(16) . ? C104 C105 1.374(17) . ? C94 C93 1.380(3) . ? O18 C92 1.12(3) . ? C92 C93 1.380(3) . ? C92 O17 1.27(4) . ? C96 C97 1.380(3) . ? C93 C98 1.380(3) . ? C97 C98 1.379(3) . ? C109 C108 1.355(15) . ? C109 C110 1.362(17) . ? C109 C117 1.385(16) . ? C109 C113 1.416(18) . ? C106 C107 1.45(2) . ? C106 O26 1.231(19) . ? C106 O25 1.25(2) . ? C107 C108 1.374(16) . ? C107 C112 1.354(17) . ? C110 C111 1.371(18) . ? C112 C111 1.370(18) . ? O1A C120 1.401(17) . ? O24 C119 1.29(2) . ? C119 C116 1.51(2) . ? C119 O23 1.13(3) . ? O27 C121 1.36(2) . ? C121 C121 1.08(6) 2_656 ? C117 C116 1.370(17) . ? C116 C115 1.370(18) . ? C115 C114 1.39(2) . ? C114 C113 1.39(2) . ? 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 C51 N10 C58 122.8(4) . . ? C56 N10 C51 112.4(5) . . ? C56 N10 C58 124.6(4) . . ? C9 N2 C80 117.6(5) . . ? C77 N12 C75 111.8(5) . . ? C77 N12 C79 121.6(4) . . ? C75 N12 C79 126.6(5) . . ? C36 N7 C41 117.2(5) . . ? C7 N3 C59 115.5(5) . . ? C1 N1 C10 117.1(5) . . ? C19 N4 C11 126.4(5) . . ? C16 N4 C19 111.5(6) . . ? C16 N4 C11 122.0(5) . . ? C39 N8 C63 119.5(5) . . ? C72 N11 C64 123.7(5) . . ? C72 N11 C69 111.4(5) . . ? C69 N11 C64 124.3(5) . . ? C55 N9 C42 122.7(4) . . ? C47 N9 C42 126.0(4) . . ? C47 N9 C55 111.3(5) . . ? C32 N6 C27 114.6(6) . . ? C3 C4 C9 120.4(5) . . ? C5 C4 C3 120.2(5) . . ? C5 C4 C9 119.1(5) . . ? O16 C129 O15 123.4(8) . . ? O16 C129 C130 118.1(6) . . ? O15 C129 C130 118.6(7) . . ? N9 C42 C41 110.5(4) . . ? N9 C42 C43 110.9(4) . . ? C43 C42 C41 113.4(5) . . ? C22 N5 C26 122.7(6) . . ? C24 N5 C22 112.5(6) . . ? C24 N5 C26 124.5(6) . . ? O12 C77 N12 126.2(5) . . ? O12 C77 C76 127.7(5) . . ? N12 C77 C76 106.1(4) . . ? C3 C2 C1 119.0(5) . . ? C8 C2 C3 118.9(5) . . ? C8 C2 C1 121.9(5) . . ? N7 C36 C35 123.0(5) . . ? C4 C3 C2 120.5(5) . . ? C5 C6 C7 121.6(5) . . ? C8 C6 C5 118.9(5) . . ? C8 C6 C7 119.1(5) . . ? C4 C5 C6 120.2(5) . . ? C48 C49 C50 115.3(5) . . ? N2 C80 C79 109.0(4) . . ? N2 C80 C81 109.6(4) . . ? C79 C80 C81 108.7(5) . . ? O8 C51 N10 125.7(5) . . ? O8 C51 C50 128.9(5) . . ? N10 C51 C50 105.4(4) . . ? C49 C48 C54 121.9(5) . . ? C49 C48 C47 130.4(5) . . ? C54 C48 C47 107.7(5) . . ? C52 C53 C54 115.1(5) . . ? O11 C75 N12 127.2(5) . . ? O11 C75 C74 127.0(5) . . ? N12 C75 C74 105.8(5) . . ? C48 C54 C53 122.8(5) . . ? C48 C54 C55 108.3(5) . . ? C53 C54 C55 129.0(5) . . ? C49 C50 C51 129.8(5) . . ? C52 C50 C49 122.2(5) . . ? C52 C50 C51 107.9(5) . . ? C76 C74 C75 107.9(5) . . ? C76 C74 C73 123.8(5) . . ? C73 C74 C75 128.2(5) . . ? C53 C52 C50 122.7(5) . . ? C53 C52 C56 128.9(5) . . ? C50 C52 C56 108.4(5) . . ? N3 C7 C6 123.4(5) . . ? C45 C46 C41 112.6(5) . . ? C74 C76 C77 108.4(5) . . ? C74 C76 C78 122.9(5) . . ? C78 C76 C77 128.5(5) . . ? C71 C70 C69 107.8(5) . . ? C78 C70 C71 123.1(5) . . ? C78 C70 C69 129.0(5) . . ? N2 C9 C4 121.3(5) . . ? O5 C55 N9 125.2(5) . . ? O5 C55 C54 128.6(5) . . ? N9 C55 C54 106.2(4) . . ? O7 C56 N10 126.5(5) . . ? O7 C56 C52 127.8(5) . . ? N10 C56 C52 105.8(4) . . ? N10 C58 C59 112.7(4) . . ? N10 C58 C57 112.0(4) . . ? C59 C58 C57 109.6(4) . . ? O6 C47 N9 125.8(5) . . ? O6 C47 C48 127.7(5) . . ? N9 C47 C48 106.5(4) . . ? C37 C35 C36 119.0(5) . . ? C37 C35 C34 118.7(5) . . ? C34 C35 C36 122.1(5) . . ? N1 C1 C2 122.2(5) . . ? N7 C41 C42 108.9(4) . . ? N7 C41 C46 107.9(4) . . ? C46 C41 C42 109.0(5) . . ? N12 C79 C80 110.9(4) . . ? N12 C79 C84 111.5(5) . . ? C80 C79 C84 111.8(5) . . ? N11 C64 C63 110.7(5) . . ? N11 C64 C65 110.3(5) . . ? C65 C64 C63 113.7(5) . . ? N3 C59 C58 111.8(4) . . ? N3 C59 C60 106.2(5) . . ? C58 C59 C60 110.0(5) . . ? C6 C8 C2 121.2(5) . . ? O9 C72 N11 125.6(6) . . ? O9 C72 C71 128.2(6) . . ? N11 C72 C71 106.1(5) . . ? C66 C67 C68 111.2(5) . . ? C35 C37 C38 121.3(5) . . ? C33 C34 C35 121.6(6) . . ? C70 C71 C72 108.2(5) . . ? C70 C71 C73 122.5(5) . . ? C73 C71 C72 128.9(5) . . ? C74 C73 C71 113.6(5) . . ? O13 C85 C86 117.2(8) . . ? O14 C85 O13 124.0(9) . . ? O14 C85 C86 118.7(8) . . ? C42 C43 C44 110.8(5) . . ? C34 C33 C32 117.9(5) . . ? C34 C33 C40 119.1(5) . . ? C40 C33 C32 122.9(5) . . ? N8 C39 C38 119.5(5) . . ? C82 C81 C80 112.0(5) . . ? C45 C44 C43 110.8(5) . . ? O1 C19 N4 125.9(7) . . ? O1 C19 C18 128.1(6) . . ? N4 C19 C18 106.0(5) . . ? O2 C16 N4 126.4(7) . . ? O2 C16 C17 127.2(6) . . ? N4 C16 C17 106.4(6) . . ? N6 C32 C33 123.1(6) . . ? C67 C68 C63 112.2(5) . . ? N8 C63 C64 107.6(4) . . ? N8 C63 C68 107.6(5) . . ? C64 C63 C68 109.5(5) . . ? C37 C38 C39 120.6(5) . . ? C40 C38 C37 118.8(5) . . ? C40 C38 C39 120.5(5) . . ? N4 C11 C10 111.4(5) . . ? N4 C11 C12 110.9(5) . . ? C10 C11 C12 112.6(5) . . ? O10 C69 N11 126.4(6) . . ? O10 C69 C70 127.2(5) . . ? N11 C69 C70 106.4(4) . . ? C62 C57 C58 110.5(5) . . ? C76 C78 C70 114.0(5) . . ? C57 C62 C61 110.8(5) . . ? C79 C84 C83 109.5(5) . . ? C82 C83 C84 110.5(5) . . ? C64 C65 C66 110.9(5) . . ? C44 C45 C46 110.4(5) . . ? O3 C22 N5 126.5(7) . . ? O3 C22 C21 127.9(6) . . ? N5 C22 C21 105.6(6) . . ? C17 C18 C19 107.2(6) . . ? C17 C18 C20 122.8(6) . . ? C20 C18 C19 129.9(6) . . ? C67 C66 C65 110.0(5) . . ? O4 C24 N5 126.9(7) . . ? O4 C24 C23 126.2(7) . . ? N5 C24 C23 107.0(6) . . ? N1 C10 C11 109.3(5) . . ? N1 C10 C15 107.4(5) . . ? C11 C10 C15 109.9(6) . . ? C131 C130 C129 118.6(6) . . ? C131 C130 C135 122.2(8) . . ? C135 C130 C129 119.2(7) . . ? C38 C40 C33 120.4(5) . . ? N6 C27 C26 109.9(5) . . ? N6 C27 C0AA 108.1(6) . . ? C0AA C27 C26 111.1(6) . . ? C83 C82 C81 111.5(5) . . ? C18 C17 C16 108.8(6) . . ? C18 C17 C25 122.5(7) . . ? C25 C17 C16 128.7(6) . . ? C25 C23 C24 129.1(6) . . ? C25 C23 C21 123.3(6) . . ? C21 C23 C24 107.6(6) . . ? C61 C60 C59 112.2(5) . . ? C18 C20 C21 115.6(6) . . ? O19 C122 O20 121.5(12) . . ? O19 C122 C123 120.0(11) . . ? O20 C122 C123 118.5(9) . . ? N5 C26 C27 111.4(5) . . ? N5 C26 C31 110.3(6) . . ? C31 C26 C27 111.4(5) . . ? C13 C12 C11 111.1(5) . . ? C23 C25 C17 114.6(6) . . ? C130 C131 C132 118.2(7) . . ? C62 C61 C60 110.6(5) . . ? C130 C135 C134 118.7(7) . . ? C23 C21 C22 107.3(6) . . ? C20 C21 C22 131.6(6) . . ? C20 C21 C23 121.1(7) . . ? C14 C15 C10 112.7(6) . . ? C133 C132 C131 120.3(8) . . ? C133 C134 C135 119.8(7) . . ? C132 C133 C134 120.8(8) . . ? C31 C30 C29 109.9(7) . . ? C12 C13 C14 111.2(7) . . ? C27 C0AA C29 111.3(7) . . ? C30 C31 C26 112.1(6) . . ? C30 C29 C0AA 108.5(7) . . ? C125 C124 C123 120.5(10) . . ? C15 C14 C13 108.6(7) . . ? C124 C123 C122 119.5(8) . . ? C124 C123 C128 122.9(11) . . ? C128 C123 C122 117.6(10) . . ? C87 C86 C85 117.6(8) . . ? C87 C86 C91 121.9(9) . . ? C91 C86 C85 120.4(8) . . ? O136 C28 O136 146.3(17) . 2_655 ? C124 C125 C126 118.3(12) . . ? C100 C101 C102 124.8(13) . . ? C90 C89 C88 120.3(11) . . ? C86 C87 C88 118.8(10) . . ? C127 C126 C125 118.3(12) . . ? O21 C99 C100 118.7(19) . . ? O22 C99 C100 118(2) . . ? O22 C99 O21 123(2) . . ? C127 C128 C123 117.5(12) . . ? C86 C91 C90 119.2(10) . . ? C101 C102 C103 119.0(13) . . ? C94 C95 C96 121.7(16) . . ? C101 C100 C99 118.8(15) . . ? C101 C100 C105 116.9(15) . . ? C105 C100 C99 124.2(17) . . ? C105 C104 C103 123.0(16) . . ? C102 C103 C104 117.3(14) . . ? C89 C90 C91 120.0(10) . . ? C104 C105 C100 118.6(17) . . ? C128 C127 C126 122.2(11) . . ? C95 C94 C93 118.3(15) . . ? C89 C88 C87 119.2(11) . . ? O18 C92 C93 124(2) . . ? O18 C92 O17 123(2) . . ? O17 C92 C93 112(2) . . ? C95 C96 C97 119.4(18) . . ? C92 C93 C94 117.1(16) . . ? C98 C93 C94 119.7(17) . . ? C98 C93 C92 123.2(17) . . ? C98 C97 C96 119(2) . . ? C97 C98 C93 121(2) . . ? C108 C109 C110 119.1(14) . . ? C117 C109 C113 116.2(15) . . ? O26 C106 C107 118.1(13) . . ? O26 C106 O25 121.2(15) . . ? O25 C106 C107 120.7(13) . . ? C108 C107 C106 119.4(13) . . ? C112 C107 C106 117.7(13) . . ? C112 C107 C108 122.9(15) . . ? C109 C108 C107 118.7(15) . . ? C109 C110 C111 121.8(19) . . ? C107 C112 C111 117.9(18) . . ? C112 C111 C110 119(2) . . ? O24 C119 C116 116.6(15) . . ? O23 C119 O24 122(2) . . ? O23 C119 C116 121.2(17) . . ? C121 C121 O27 136(4) 2_656 . ? C116 C117 C109 118.3(16) . . ? C117 C116 C119 117.1(14) . . ? C115 C116 C119 114.3(15) . . ? C115 C116 C117 128.6(18) . . ? C116 C115 C114 112.5(19) . . ? C113 C114 C115 122(2) . . ? C114 C113 C109 122(2) . . ? _shelx_res_file ; hh_plcycage138rr_130k.res created by SHELXL-2014/7 TITL hh_plcycage138rr_130k_a.res in C2 REM Old TITL HH_PlcyCage138RR_130K in C120 #5 REM SHELXT solution in C2: R1 0.165, Rweak 0.039, Alpha 0.010 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.321 ( 0.131 ) from 8775 Parsons' quotients REM Formula found by SHELXT: C239 N32 O50 CELL 1.34143 31.9058 17.2344 20.9913 90 102.315 90 ZERR 4 0.0006 0.0003 0.0004 0 0.001 0 LATT -7 SYMM -X,+Y,-Z SFAC C H N O DISP C 0.0148 0.007 57.7477 DISP N 0.0253 0.0136 110.5121 DISP O 0.0412 0.025 193.9543 UNIT 476 436.4 48 92 EQIV $1 +X,-1+Y,+Z DFIX 0.82 O136 H136 DFIX 0.82 O27 H27a DFIX 0.82 O1A H1A DFIX 1.38 0.002 C97 C96 C96 C95 C95 C94 C94 C93 C98 C93 C98 C97 C93 C92 SADI C103 C102 C103 C104 C105 C104 C105 C100 C100 C101 C102 C101 SADI C94 C95 C96 C95 C97 C96 C93 C94 C98 C93 C98 C97 SADI C88 C89 C88 C87 C87 C86 C91 C86 C90 C91 C90 C89 SADI C107 C108 C111 C110 C108 C109 C110 C109 C111 C112 C107 C112 SADI O24 C119 O1A_$1 C120_$1 C121_$1 O27_$1 SADI C117 C109 C113 C109 C117 C116 C114 C113 C115 C116 C115 C114 RIGU O22 C99 O21 C100 C105 C104 C103 C102 C101 ISOR C105 C104 C103 C102 C101 ISOR C101 C100 C105 C104 C103 C102 L.S. 10 PLAN 5 SIZE 0.1 0.173 0.22 TEMP -143.15 list 4 fmap 2 53 acta OMIT -10 16 7 OMIT 2 0 1 OMIT -1 -1 -1 OMIT 2 0 2 OMIT -3 1 2 OMIT -2 0 3 OMIT 2 0 2 OMIT -1 -1 -1 OMIT 1 1 1 OMIT -2 0 1 OMIT 3 -1 -2 OMIT -2 -2 -1 REM REM REM WGHT 0.167900 22.178900 FVAR 0.16746 O8 4 0.559065 0.747597 -0.039989 11.00000 0.04169 0.03029 = 0.03870 0.00069 -0.00747 0.00419 O11 4 0.347851 0.751024 0.098873 11.00000 0.05839 0.02913 = 0.02760 0.00304 0.01208 0.00198 O12 4 0.322805 0.758102 0.306202 11.00000 0.05711 0.03470 = 0.03766 -0.00990 0.01898 -0.00550 O6 4 0.547262 0.396785 -0.055964 11.00000 0.03737 0.03084 = 0.03942 0.00097 -0.00215 -0.00309 O5 4 0.671477 0.379906 0.101263 11.00000 0.03849 0.03089 = 0.04347 0.00253 -0.00371 0.00311 O7 4 0.679600 0.725501 0.122381 11.00000 0.03131 0.03649 = 0.04820 -0.00631 -0.00897 -0.00017 O9 4 0.364160 0.407589 0.114976 11.00000 0.07635 0.03274 = 0.03996 -0.00104 0.03183 0.00777 O10 4 0.330799 0.413790 0.316649 11.00000 0.05322 0.03463 = 0.02825 0.00093 0.01432 -0.00574 N10 3 0.618635 0.757566 0.044813 11.00000 0.02988 0.02846 = 0.02682 -0.00164 0.00238 0.00160 N2 3 0.401454 0.885841 0.215035 11.00000 0.02480 0.03229 = 0.03112 -0.00235 0.00457 -0.00047 N12 3 0.333235 0.776589 0.201212 11.00000 0.03015 0.02633 = 0.03122 -0.00577 0.00786 0.00283 N7 3 0.570469 0.267951 0.107914 11.00000 0.03356 0.03256 = 0.02668 0.00284 0.00607 0.00014 O1 4 0.561612 0.742509 0.587057 11.00000 0.05737 0.04715 = 0.06812 -0.00277 0.03533 0.00544 N3 3 0.582058 0.853724 0.136658 11.00000 0.02723 0.03295 = 0.03113 -0.00481 0.00603 -0.00249 O3 4 0.584413 0.392643 0.573246 11.00000 0.05577 0.04818 = 0.06226 -0.00402 0.02065 -0.00430 O2 4 0.682193 0.774283 0.505494 11.00000 0.04587 0.05737 = 0.08195 0.01266 0.02995 0.00464 N1 3 0.570200 0.870173 0.435741 11.00000 0.03409 0.05129 = 0.02931 0.00112 0.00712 0.00354 N4 3 0.619947 0.780254 0.544362 11.00000 0.03643 0.04401 = 0.03343 0.00070 0.00826 0.00154 N8 3 0.413279 0.269818 0.245436 11.00000 0.03450 0.03533 = 0.03391 0.00428 0.01168 0.00216 N11 3 0.346933 0.388560 0.215529 11.00000 0.04229 0.02580 = 0.02921 0.00082 0.00938 0.00193 O16 4 0.266559 0.476874 0.098417 11.00000 0.04892 0.06978 = 0.07167 0.00251 0.00895 -0.00283 N9 3 0.608680 0.366948 0.022174 11.00000 0.03157 0.02600 = 0.02568 0.00117 0.00438 0.00165 N6 3 0.606837 0.291317 0.417435 11.00000 0.04468 0.05321 = 0.03331 -0.00957 0.00686 0.00028 O4 4 0.703722 0.433831 0.489868 11.00000 0.05921 0.05833 = 0.07139 0.00031 0.03123 0.01370 C4 1 0.474403 0.845556 0.226932 11.00000 0.02943 0.03698 = 0.03523 0.00141 0.00493 -0.00254 C129 1 0.269509 0.512193 0.048939 11.00000 0.02612 0.05210 = 0.04214 -0.01034 0.00423 -0.00418 O15 4 0.281984 0.482171 0.003128 11.00000 0.07418 0.07590 = 0.06378 -0.01161 0.01430 0.01423 C42 1 0.608283 0.281238 0.018795 11.00000 0.03387 0.01944 = 0.03204 0.00405 0.00700 0.00239 AFIX 13 H42 2 0.633892 0.262249 0.051184 11.00000 -1.20000 AFIX 0 N5 3 0.645152 0.392662 0.529421 11.00000 0.04770 0.04894 = 0.03140 -0.00688 0.00686 0.00622 C77 1 0.330898 0.733354 0.256285 11.00000 0.03437 0.03081 = 0.03074 -0.00442 0.00863 -0.00280 C2 1 0.525036 0.844604 0.330710 11.00000 0.03024 0.04403 = 0.03271 -0.00055 0.00759 0.00376 C36 1 0.535760 0.282925 0.124465 11.00000 0.03205 0.03315 = 0.03123 -0.00307 0.00457 -0.00244 AFIX 43 H36 2 0.510400 0.287127 0.091383 11.00000 -1.20000 AFIX 0 C3 1 0.482916 0.846563 0.294817 11.00000 0.02846 0.04223 = 0.03270 0.00150 0.01079 0.00226 AFIX 43 H3 2 0.459832 0.848601 0.316836 11.00000 -1.20000 AFIX 0 C6 1 0.550349 0.837153 0.230036 11.00000 0.03268 0.04531 = 0.03436 0.00014 0.01065 0.00245 C5 1 0.507471 0.839145 0.194671 11.00000 0.03112 0.04069 = 0.02808 0.00158 0.00668 0.00063 AFIX 43 H5 2 0.501441 0.836047 0.148427 11.00000 -1.20000 AFIX 0 C49 1 0.575318 0.567905 -0.018933 11.00000 0.02476 0.03017 = 0.02799 0.00247 0.00101 -0.00051 AFIX 43 H49 2 0.550088 0.571901 -0.052286 11.00000 -1.20000 AFIX 0 C80 1 0.360185 0.903768 0.173019 11.00000 0.02544 0.03076 = 0.02773 -0.00179 0.00289 0.00279 AFIX 13 H80 2 0.360023 0.887148 0.127325 11.00000 -1.20000 AFIX 0 C51 1 0.587142 0.717971 -0.000662 11.00000 0.02870 0.02818 = 0.03181 -0.00228 0.00345 -0.00213 C48 1 0.593182 0.496711 0.003544 11.00000 0.02678 0.02877 = 0.02619 0.00059 0.00480 0.00149 C53 1 0.651386 0.556520 0.083382 11.00000 0.02871 0.02835 = 0.03462 -0.00084 0.00144 0.00156 AFIX 43 H53 2 0.676334 0.552644 0.117270 11.00000 -1.20000 AFIX 0 C75 1 0.343885 0.730406 0.152177 11.00000 0.03471 0.02869 = 0.03007 -0.00200 0.00641 0.00054 C54 1 0.630069 0.491479 0.052747 11.00000 0.02829 0.02843 = 0.02978 -0.00155 0.00436 0.00197 C50 1 0.597108 0.633117 0.011014 11.00000 0.02764 0.02606 = 0.02637 0.00072 0.00426 0.00305 C74 1 0.348421 0.649905 0.178908 11.00000 0.03296 0.02506 = 0.03065 0.00106 0.01035 0.00216 C52 1 0.633504 0.627126 0.060756 11.00000 0.02765 0.02763 = 0.03043 -0.00167 0.00380 -0.00136 C7 1 0.586451 0.841697 0.197342 11.00000 0.02640 0.05151 = 0.03530 -0.00018 0.00564 0.00293 AFIX 43 H7 2 0.614635 0.835310 0.222882 11.00000 -1.20000 AFIX 0 C46 1 0.568097 0.159763 0.033245 11.00000 0.04479 0.02812 = 0.04182 0.00378 0.01558 -0.00389 AFIX 23 H46A 2 0.592381 0.138318 0.065893 11.00000 -1.20000 H46B 2 0.541223 0.139139 0.043107 11.00000 -1.20000 AFIX 0 C76 1 0.339534 0.651821 0.240524 11.00000 0.03099 0.03047 = 0.02678 -0.00364 0.00326 -0.00259 C70 1 0.344330 0.516809 0.245985 11.00000 0.03555 0.03053 = 0.02601 -0.00116 0.00748 -0.00139 C9 1 0.430180 0.859513 0.188702 11.00000 0.03088 0.03248 = 0.03033 -0.00087 0.00458 -0.00196 AFIX 43 H9 2 0.423580 0.848225 0.143362 11.00000 -1.20000 AFIX 0 C55 1 0.640871 0.408545 0.064117 11.00000 0.02866 0.03244 = 0.02713 0.00290 0.00172 0.00152 C56 1 0.648221 0.707283 0.082335 11.00000 0.02998 0.03040 = 0.03067 -0.00074 0.00394 0.00347 C58 1 0.621561 0.842765 0.047619 11.00000 0.03015 0.02448 = 0.02908 -0.00462 0.00528 0.00326 AFIX 13 H58 2 0.595715 0.863814 0.016931 11.00000 -1.20000 AFIX 0 C47 1 0.578922 0.416656 -0.015708 11.00000 0.02854 0.02956 = 0.02525 0.00082 0.00352 -0.00054 C35 1 0.532595 0.294227 0.192584 11.00000 0.03642 0.03652 = 0.03335 -0.00261 0.00447 0.00160 C1 1 0.533014 0.854955 0.401689 11.00000 0.03000 0.05024 = 0.03288 0.00404 0.01010 0.00488 AFIX 43 H1 2 0.509682 0.850154 0.422972 11.00000 -1.20000 AFIX 0 C41 1 0.568197 0.248683 0.039388 11.00000 0.03529 0.02656 = 0.02677 0.00221 0.00545 0.00131 AFIX 13 H41 2 0.541587 0.270973 0.011447 11.00000 -1.20000 AFIX 0 C79 1 0.325142 0.861179 0.198112 11.00000 0.02983 0.02605 = 0.03625 -0.00626 0.00701 0.00028 AFIX 13 H79 2 0.326185 0.879569 0.243607 11.00000 -1.20000 AFIX 0 C64 1 0.338543 0.304506 0.211000 11.00000 0.03941 0.02473 = 0.03206 -0.00434 0.00917 0.00241 AFIX 13 H64 2 0.342481 0.287117 0.167206 11.00000 -1.20000 AFIX 0 C59 1 0.621219 0.874815 0.115293 11.00000 0.03037 0.03029 = 0.02985 -0.00344 0.00691 -0.00088 AFIX 13 H59 2 0.646737 0.854849 0.147331 11.00000 -1.20000 AFIX 0 C8 1 0.558371 0.839793 0.297594 11.00000 0.02886 0.05138 = 0.03183 0.00045 0.00269 0.00131 AFIX 43 H8 2 0.587163 0.838288 0.321713 11.00000 -1.20000 AFIX 0 C72 1 0.356629 0.432848 0.164719 11.00000 0.03877 0.03620 = 0.03006 0.00133 0.01320 0.00521 C67 1 0.313959 0.158586 0.262908 11.00000 0.04463 0.02795 = 0.04434 -0.00091 0.01426 -0.00318 AFIX 23 H67A 2 0.308131 0.102169 0.259050 11.00000 -1.20000 H67B 2 0.309518 0.175866 0.305960 11.00000 -1.20000 AFIX 0 C37 1 0.492455 0.292337 0.208147 11.00000 0.02931 0.04144 = 0.03420 -0.00230 0.00841 -0.00302 AFIX 43 H37 2 0.467596 0.287504 0.174209 11.00000 -1.20000 AFIX 0 C34 1 0.568879 0.301188 0.243033 11.00000 0.02845 0.04129 = 0.03260 -0.00241 0.00585 0.00052 AFIX 43 H34 2 0.596416 0.303735 0.232683 11.00000 -1.20000 AFIX 0 C71 1 0.354544 0.515056 0.184468 11.00000 0.03463 0.02688 = 0.03068 -0.00073 0.00911 0.00609 C73 1 0.357039 0.582327 0.148070 11.00000 0.03861 0.03368 = 0.02787 0.00194 0.01336 0.00142 AFIX 43 H73 2 0.363969 0.581778 0.106248 11.00000 -1.20000 AFIX 0 C85 1 0.455851 0.556279 0.271679 11.00000 0.03881 0.05299 = 0.04955 0.00459 0.01140 0.00134 C43 1 0.613042 0.253396 -0.048298 11.00000 0.04250 0.02718 = 0.03172 0.00137 0.01215 0.00302 AFIX 23 H43A 2 0.640416 0.272852 -0.057222 11.00000 -1.20000 H43B 2 0.589319 0.274586 -0.082076 11.00000 -1.20000 AFIX 0 C33 1 0.565678 0.304463 0.307739 11.00000 0.03602 0.03799 = 0.03370 -0.00077 0.00672 0.00041 C39 1 0.445314 0.291882 0.289205 11.00000 0.03816 0.04259 = 0.03223 -0.00375 0.01395 0.00112 AFIX 43 H39 2 0.441641 0.304586 0.331714 11.00000 -1.20000 AFIX 0 C81 1 0.351806 0.990973 0.174792 11.00000 0.04101 0.02891 = 0.03450 0.00078 0.00398 -0.00128 AFIX 23 H81A 2 0.354878 1.007729 0.220668 11.00000 -1.20000 H81B 2 0.373546 1.018976 0.156276 11.00000 -1.20000 AFIX 0 C44 1 0.612357 0.164500 -0.051747 11.00000 0.05749 0.02812 = 0.03886 -0.00127 0.01714 0.00132 AFIX 23 H44A 2 0.613875 0.147709 -0.096301 11.00000 -1.20000 H44B 2 0.637742 0.143471 -0.021039 11.00000 -1.20000 AFIX 0 C19 1 0.593294 0.726896 0.566891 11.00000 0.04347 0.05294 = 0.03049 -0.00281 0.01349 -0.00305 C16 1 0.653615 0.743492 0.524502 11.00000 0.03559 0.04928 = 0.04107 0.00413 0.00944 0.00600 C32 1 0.605850 0.303510 0.358181 11.00000 0.04034 0.04314 = 0.03659 -0.00672 0.00760 0.00250 AFIX 43 H32 2 0.632167 0.312556 0.345132 11.00000 -1.20000 AFIX 0 C68 1 0.360327 0.173812 0.258608 11.00000 0.04258 0.03027 = 0.04135 0.00521 0.01151 0.00325 AFIX 23 H68A 2 0.365307 0.152439 0.217076 11.00000 -1.20000 H68B 2 0.379711 0.146500 0.294773 11.00000 -1.20000 AFIX 0 C63 1 0.371246 0.260734 0.262164 11.00000 0.03010 0.03267 = 0.03262 -0.00028 0.01039 0.00246 AFIX 13 H63 2 0.371749 0.281550 0.306788 11.00000 -1.20000 AFIX 0 C38 1 0.487858 0.297446 0.273276 11.00000 0.03847 0.03671 = 0.03240 -0.00425 0.00864 -0.00377 C11 1 0.615843 0.865848 0.544411 11.00000 0.04306 0.03958 = 0.02791 0.00134 0.00263 0.00112 AFIX 13 H11 2 0.638682 0.887357 0.523402 11.00000 -1.20000 AFIX 0 C69 1 0.340105 0.435612 0.266762 11.00000 0.03707 0.03503 = 0.02686 0.00069 0.00924 0.00047 C57 1 0.661279 0.872866 0.024972 11.00000 0.03655 0.03839 = 0.03037 -0.00453 0.01249 -0.00363 AFIX 23 H57A 2 0.687554 0.854835 0.055462 11.00000 -1.20000 H57B 2 0.661560 0.851775 -0.018804 11.00000 -1.20000 AFIX 0 C78 1 0.336912 0.585352 0.276932 11.00000 0.04034 0.02946 = 0.02703 -0.00120 0.00988 -0.00328 AFIX 43 H78 2 0.330620 0.586560 0.319163 11.00000 -1.20000 AFIX 0 C62 1 0.660992 0.960525 0.022383 11.00000 0.04781 0.03928 = 0.03742 0.00273 0.00974 -0.00754 AFIX 23 H62A 2 0.635352 0.978426 -0.009563 11.00000 -1.20000 H62B 2 0.686758 0.979003 0.007712 11.00000 -1.20000 AFIX 0 C84 1 0.280735 0.879966 0.157850 11.00000 0.02698 0.03358 = 0.04801 -0.00812 0.00142 -0.00118 AFIX 23 H84A 2 0.258722 0.851403 0.175326 11.00000 -1.20000 H84B 2 0.278711 0.863573 0.112093 11.00000 -1.20000 AFIX 0 C83 1 0.272658 0.967658 0.160444 11.00000 0.03072 0.03881 = 0.04687 -0.01188 -0.00121 0.01216 AFIX 23 H83A 2 0.244254 0.980261 0.132849 11.00000 -1.20000 H83B 2 0.272459 0.983133 0.205797 11.00000 -1.20000 AFIX 0 C65 1 0.292155 0.287902 0.214147 11.00000 0.03828 0.02947 = 0.04656 -0.00377 0.00428 0.00558 AFIX 23 H65A 2 0.272726 0.314920 0.177851 11.00000 -1.20000 H65B 2 0.286503 0.308142 0.255647 11.00000 -1.20000 AFIX 0 C45 1 0.571760 0.132543 -0.034617 11.00000 0.06322 0.02442 = 0.04186 -0.00258 0.01441 -0.00430 AFIX 23 H45A 2 0.572340 0.075133 -0.035765 11.00000 -1.20000 H45B 2 0.546430 0.150421 -0.067201 11.00000 -1.20000 AFIX 0 C22 1 0.612287 0.426242 0.554557 11.00000 0.04035 0.04664 = 0.03174 -0.01056 0.00311 0.00747 C18 1 0.611106 0.647817 0.557349 11.00000 0.04155 0.04726 = 0.02801 0.00162 0.00915 0.00252 C66 1 0.282988 0.200997 0.209558 11.00000 0.03944 0.03720 = 0.05319 -0.00814 0.00338 -0.00337 AFIX 23 H66A 2 0.253171 0.191205 0.214004 11.00000 -1.20000 H66B 2 0.286028 0.181474 0.166419 11.00000 -1.20000 AFIX 0 C24 1 0.672085 0.446412 0.512504 11.00000 0.04900 0.05326 = 0.03568 -0.00002 0.01145 0.01137 C10 1 0.572912 0.892074 0.503728 11.00000 0.03923 0.05175 = 0.03066 0.00217 0.00740 0.00931 AFIX 13 H10 2 0.548934 0.867609 0.520412 11.00000 -1.20000 AFIX 0 C130 1 0.256762 0.594718 0.043826 11.00000 0.03296 0.05902 = 0.04532 -0.01134 0.00317 -0.00818 C40 1 0.524697 0.304249 0.322820 11.00000 0.03726 0.04827 = 0.02781 -0.00188 0.00997 -0.00049 AFIX 43 H40 2 0.522086 0.308753 0.366912 11.00000 -1.20000 AFIX 0 C27 1 0.650093 0.279088 0.457807 11.00000 0.04644 0.06030 = 0.02904 -0.01390 0.00006 0.00829 AFIX 13 H27 2 0.671388 0.308843 0.438776 11.00000 -1.20000 AFIX 0 C82 1 0.307222 1.012450 0.136596 11.00000 0.04854 0.03376 = 0.03627 -0.00360 -0.00218 0.01183 AFIX 23 H82A 2 0.302522 1.068769 0.141200 11.00000 -1.20000 H82B 2 0.305211 1.001273 0.089780 11.00000 -1.20000 AFIX 0 C17 1 0.647194 0.658825 0.532103 11.00000 0.03897 0.05495 = 0.03596 -0.00037 0.00855 0.00381 C23 1 0.655436 0.523970 0.525860 11.00000 0.03923 0.05440 = 0.03531 -0.00311 0.00932 0.00713 C60 1 0.622403 0.963639 0.114188 11.00000 0.03636 0.03573 = 0.04147 -0.00898 0.00995 -0.00079 AFIX 23 H60A 2 0.595510 0.983194 0.086189 11.00000 -1.20000 H60B 2 0.623972 0.983531 0.158880 11.00000 -1.20000 AFIX 0 C20 1 0.595708 0.574586 0.568345 11.00000 0.04349 0.04802 = 0.03205 -0.00230 0.01317 0.00366 AFIX 43 H20 2 0.570914 0.567595 0.585991 11.00000 -1.20000 AFIX 0 C122 1 0.763707 0.541076 0.699608 11.00000 0.04162 0.08862 = 0.06184 -0.01614 0.00976 -0.00176 C26 1 0.651694 0.307590 0.527616 11.00000 0.05053 0.04424 = 0.02827 -0.00951 0.00450 0.00689 AFIX 13 H26 2 0.627792 0.281927 0.543653 11.00000 -1.20000 AFIX 0 C12 1 0.624185 0.897327 0.614163 11.00000 0.05219 0.04673 = 0.03093 0.00014 0.00211 0.00383 AFIX 23 H12A 2 0.603285 0.874307 0.637452 11.00000 -1.20000 H12B 2 0.653331 0.882015 0.637505 11.00000 -1.20000 AFIX 0 C25 1 0.671246 0.597191 0.515795 11.00000 0.04087 0.05187 = 0.05079 -0.00103 0.02109 0.00414 AFIX 43 H25 2 0.696406 0.604611 0.499149 11.00000 -1.20000 AFIX 0 C131 1 0.259231 0.634622 -0.012008 11.00000 0.03603 0.06998 = 0.04241 -0.01392 0.00518 -0.00724 AFIX 43 H131 2 0.269782 0.610257 -0.046037 11.00000 -1.20000 AFIX 0 C61 1 0.660517 0.994524 0.088741 11.00000 0.04449 0.03232 = 0.04745 -0.00446 0.00968 -0.00475 AFIX 23 H61A 2 0.658752 1.051786 0.085501 11.00000 -1.20000 H61B 2 0.687502 0.980894 0.119701 11.00000 -1.20000 AFIX 0 O19 4 0.761616 0.552126 0.755847 11.00000 0.07167 0.18457 = 0.09810 -0.06319 0.01196 0.01816 C135 1 0.241458 0.628595 0.094146 11.00000 0.04140 0.06705 = 0.04588 -0.01170 0.01102 -0.01628 AFIX 43 H135 2 0.240387 0.600029 0.132471 11.00000 -1.20000 AFIX 0 O13 4 0.441713 0.615241 0.289869 11.00000 0.08726 0.12270 = 0.11448 -0.00530 0.03926 -0.00939 C21 1 0.619039 0.512124 0.551776 11.00000 0.04364 0.04867 = 0.02803 -0.00189 0.00798 0.00239 O14 4 0.448549 0.492375 0.289806 11.00000 0.07969 0.11486 = 0.12518 0.03415 0.03419 0.00117 C15 1 0.569437 0.980909 0.506104 11.00000 0.06475 0.05688 = 0.03899 -0.00174 -0.00238 0.01863 AFIX 23 H15A 2 0.591264 1.004186 0.484747 11.00000 -1.20000 H15B 2 0.540822 0.996982 0.481192 11.00000 -1.20000 AFIX 0 O20 4 0.753200 0.590674 0.658181 11.00000 0.09339 0.09802 = 0.15799 -0.01025 0.03175 0.00319 C132 1 0.245823 0.711823 -0.017308 11.00000 0.04278 0.05766 = 0.05120 -0.00708 0.00158 -0.01085 AFIX 43 H132 2 0.247403 0.740773 -0.055237 11.00000 -1.20000 AFIX 0 C134 1 0.227678 0.705305 0.087483 11.00000 0.04189 0.07021 = 0.05905 -0.02553 0.01410 -0.01352 AFIX 43 H134 2 0.216477 0.729392 0.121006 11.00000 -1.20000 AFIX 0 C133 1 0.230325 0.746233 0.032117 11.00000 0.03832 0.05637 = 0.06251 -0.01524 0.00163 -0.01279 AFIX 43 H133 2 0.221335 0.798882 0.028022 11.00000 -1.20000 AFIX 0 C30 1 0.703235 0.198057 0.570880 11.00000 0.08097 0.06015 = 0.03889 -0.00030 0.00250 0.02380 AFIX 23 H30A 2 0.680680 0.168272 0.586028 11.00000 -1.20000 H30B 2 0.731157 0.186014 0.600114 11.00000 -1.20000 AFIX 0 C13 1 0.620285 0.985292 0.614543 11.00000 0.06818 0.04870 = 0.04202 -0.00592 -0.00242 0.00610 AFIX 23 H13A 2 0.643033 1.008471 0.595066 11.00000 -1.20000 H13B 2 0.624475 1.003809 0.660111 11.00000 -1.20000 AFIX 0 C0AA 1 0.660372 0.192700 0.456984 11.00000 0.07394 0.06367 = 0.04726 -0.02139 0.00245 0.02637 AFIX 23 H0AA 2 0.660392 0.176418 0.411763 11.00000 -1.20000 H0AB 2 0.637842 0.162812 0.472104 11.00000 -1.20000 AFIX 0 C31 1 0.694028 0.284840 0.573634 11.00000 0.06867 0.05633 = 0.02997 -0.00976 -0.00358 0.01566 AFIX 23 H31A 2 0.717830 0.314312 0.561614 11.00000 -1.20000 H31B 2 0.692736 0.299192 0.618841 11.00000 -1.20000 AFIX 0 C29 1 0.704338 0.174424 0.501076 11.00000 0.08397 0.07016 = 0.04857 -0.01276 -0.00159 0.03667 AFIX 23 H29A 2 0.710560 0.118281 0.499324 11.00000 -1.20000 H29B 2 0.727158 0.203456 0.485940 11.00000 -1.20000 AFIX 0 C124 1 0.784868 0.407453 0.723670 11.00000 0.03552 0.11869 = 0.05575 -0.00770 0.00397 -0.01844 AFIX 43 H124 2 0.779780 0.414624 0.766252 11.00000 -1.20000 AFIX 0 C14 1 0.575845 1.012145 0.575732 11.00000 0.07483 0.06494 = 0.04530 -0.00291 0.00968 0.01474 AFIX 23 H14A 2 0.552981 0.992251 0.596689 11.00000 -1.20000 H14B 2 0.574367 1.069526 0.575061 11.00000 -1.20000 AFIX 0 C123 1 0.779002 0.467929 0.680657 11.00000 0.03779 0.09945 = 0.05030 -0.00953 0.01275 -0.01315 C86 1 0.485040 0.564247 0.225456 11.00000 0.06294 0.06945 = 0.06164 -0.00278 0.00782 -0.00432 C28 1 0.500000 0.934404 0.000000 10.50000 0.06738 AFIX 3 H28A 2 0.502860 0.976684 -0.028550 11.00000 -1.50000 H28B 2 0.517630 0.891894 -0.007970 11.00000 -1.50000 H28C 2 0.470580 0.918074 -0.007970 11.00000 -1.50000 AFIX 0 C125 1 0.797724 0.338183 0.706322 11.00000 0.03584 0.09067 = 0.10354 0.00191 -0.00670 -0.00980 AFIX 43 H125 2 0.799749 0.294912 0.734854 11.00000 -1.20000 AFIX 0 C101 1 0.748451 0.354989 0.379225 10.50000 0.04490 AFIX 43 H101 2 0.768650 0.356806 0.419630 10.50000 -1.20000 AFIX 0 C89 1 0.539127 0.576467 0.141991 11.00000 0.08090 0.08130 = 0.10664 0.01698 0.04324 -0.00767 AFIX 43 H89 2 0.560007 0.581213 0.116026 11.00000 -1.20000 AFIX 0 C87 1 0.499926 0.499015 0.203615 11.00000 0.11928 0.04378 = 0.11940 0.00177 0.07171 -0.00280 AFIX 43 H87 2 0.491394 0.449693 0.216593 11.00000 -1.20000 AFIX 0 C126 1 0.808593 0.330727 0.642276 11.00000 0.05264 0.10476 = 0.11822 -0.03702 0.01300 -0.00733 AFIX 43 H126 2 0.820004 0.283674 0.629586 11.00000 -1.20000 AFIX 0 O136 4 0.512055 0.956083 0.059970 10.50000 0.06475 AFIX 3 H136 2 0.530835 0.926203 0.094400 10.50000 -1.50000 AFIX 0 C99 1 0.744661 0.493805 0.388443 10.50000 0.06849 0.04581 = 0.14597 0.00720 0.05984 -0.00783 C128 1 0.787311 0.462517 0.618806 11.00000 0.08863 0.11018 = 0.06019 -0.01666 0.03045 -0.01292 AFIX 43 H128 2 0.782999 0.505486 0.589793 11.00000 -1.20000 AFIX 0 C91 1 0.494167 0.635615 0.204036 11.00000 0.08614 0.04568 = 0.13667 0.00182 0.05886 -0.00062 AFIX 43 H91 2 0.482714 0.681035 0.219516 11.00000 -1.20000 AFIX 0 C102 1 0.737743 0.284200 0.352410 10.50000 0.04348 AFIX 43 H102 2 0.747488 0.238266 0.375979 10.50000 -1.20000 AFIX 0 C95 1 0.569734 0.501454 0.378982 10.50000 0.05848 AFIX 43 H95 2 0.567583 0.449903 0.393989 10.50000 -1.20000 AFIX 0 C100 1 0.732453 0.423386 0.352618 10.50000 0.05494 C104 1 0.697960 0.349593 0.260959 10.50000 0.05935 AFIX 43 H104 2 0.680846 0.347890 0.217990 10.50000 -1.20000 AFIX 0 C103 1 0.712800 0.280015 0.291162 10.50000 0.05346 AFIX 43 H103 2 0.705820 0.231583 0.269937 10.50000 -1.20000 AFIX 0 C90 1 0.520059 0.641077 0.159906 11.00000 0.14238 0.05686 = 0.08799 0.00209 0.03771 -0.01213 AFIX 43 H90 2 0.524700 0.690041 0.141798 11.00000 -1.20000 AFIX 0 C105 1 0.706910 0.420646 0.290398 10.50000 0.07286 AFIX 43 H105 2 0.695814 0.466915 0.268538 10.50000 -1.20000 AFIX 0 C127 1 0.801893 0.393343 0.601063 11.00000 0.09853 0.11205 = 0.07645 -0.02432 0.03494 -0.01600 AFIX 43 H127 2 0.807629 0.388246 0.558672 11.00000 -1.20000 AFIX 0 O21 4 0.776877 0.493462 0.432539 10.50000 0.09014 0.07035 = 0.15800 -0.02248 0.05937 -0.01885 C94 1 0.594749 0.515815 0.334238 10.50000 0.06098 AFIX 43 H94 2 0.607807 0.474457 0.315684 10.50000 -1.20000 AFIX 0 O18 4 0.633520 0.557840 0.239071 10.50000 0.10434 C88 1 0.528381 0.504795 0.161176 11.00000 0.15742 0.08281 = 0.11975 -0.00970 0.05865 0.01220 AFIX 43 H88 2 0.540013 0.459373 0.145997 11.00000 -1.20000 AFIX 0 C92 1 0.624348 0.604351 0.270621 10.50000 0.08286 C96 1 0.547739 0.560023 0.402533 10.50000 0.07896 AFIX 43 H96 2 0.527777 0.548043 0.428814 10.50000 -1.20000 AFIX 0 C93 1 0.600337 0.591824 0.317089 10.50000 0.08013 C97 1 0.554984 0.636141 0.387586 10.50000 0.07725 AFIX 43 H97 2 0.540977 0.677386 0.404696 10.50000 -1.20000 AFIX 0 O22 4 0.721161 0.549537 0.376595 10.50000 0.12392 0.06127 = 0.17289 0.00852 0.05774 0.01287 O17 4 0.630641 0.676346 0.262356 10.50000 0.17305 C98 1 0.582972 0.651109 0.347306 10.50000 0.12247 AFIX 43 H98 2 0.590446 0.703278 0.340220 10.50000 -1.20000 AFIX 0 C109 1 0.494466 0.049494 0.204938 10.80000 0.06347 PART 1 AFIX 43 H109 2 0.480771 0.038748 0.161043 10.50000 -1.20000 AFIX 43 PART 0 PART 2 H10A 2 0.474365 0.034944 0.166571 10.30000 -1.20000 AFIX 0 PART 0 PART 1 C106 1 0.598965 0.023820 0.317181 10.50000 0.04150 C107 1 0.554918 0.047128 0.291300 10.50000 0.05242 O26 4 0.617494 -0.013789 0.281582 10.50000 0.07407 C108 1 0.536138 0.030097 0.227642 10.50000 0.06384 AFIX 43 H108 2 0.552068 0.005201 0.200085 10.50000 -1.20000 AFIX 0 C110 1 0.472485 0.084611 0.245916 10.50000 0.07565 AFIX 43 H110 2 0.442997 0.096546 0.230464 10.50000 -1.20000 AFIX 0 C112 1 0.534235 0.085838 0.331582 10.50000 0.06194 AFIX 43 H112 2 0.548714 0.100491 0.374239 10.50000 -1.20000 AFIX 0 O25 4 0.617706 0.042961 0.373420 10.50000 0.08708 C111 1 0.491765 0.103208 0.308876 10.50000 0.08299 AFIX 43 H111 2 0.475814 0.127915 0.336502 10.50000 -1.20000 AFIX 0 O1A 4 0.648699 0.205277 0.177454 10.50000 0.05134 AFIX 147 H1A 2 0.629713 0.239861 0.171781 10.50000 -1.50000 AFIX 0 C120 1 0.637875 0.146761 0.217379 10.50000 0.05078 AFIX 137 H12C 2 0.609602 0.125654 0.197417 10.50000 -1.50000 H12D 2 0.637115 0.168412 0.260287 10.50000 -1.50000 H12E 2 0.659336 0.105277 0.222364 10.50000 -1.50000 AFIX 0 PART 0 PART 2 O24 4 0.617152 0.117727 0.201589 10.30000 0.04938 C119 1 0.609133 0.108056 0.258528 10.30000 0.02602 PART 0 O27 4 0.544517 0.191984 0.470020 10.40000 0.07991 AFIX 3 H27A 2 0.568717 0.221124 0.460250 10.40000 -1.50000 AFIX 0 C121 1 0.517091 0.228353 0.501419 10.40000 0.11175 AFIX 3 H12F 2 0.493611 0.249223 0.469679 10.40000 -1.50000 H12G 2 0.506381 0.191363 0.528219 10.40000 -1.50000 H12H 2 0.531431 0.269583 0.528219 10.40000 -1.50000 AFIX 0 PART 2 C117 1 0.536158 0.070380 0.203496 10.30000 0.03882 AFIX 43 H117 2 0.545621 0.071637 0.163556 10.30000 -1.20000 AFIX 0 C116 1 0.563422 0.089194 0.261166 10.30000 0.03123 C115 1 0.555014 0.092081 0.322457 10.30000 0.04668 AFIX 43 H115 2 0.575922 0.104533 0.360535 10.30000 -1.20000 AFIX 0 C114 1 0.512445 0.074748 0.322763 10.30000 0.05265 AFIX 43 H114 2 0.502854 0.079249 0.362452 10.30000 -1.20000 AFIX 0 C113 1 0.483474 0.051041 0.266826 10.30000 0.05603 AFIX 43 H113 2 0.455485 0.035429 0.270262 10.30000 -1.20000 AFIX 0 O23 4 0.634814 0.114050 0.304715 10.30000 0.07264 HKLF 4 REM hh_plcycage138rr_130k_a.res in C2 REM R1 = 0.0879 for 19674 Fo > 4sig(Fo) and 0.0984 for all 21729 data REM 1395 parameters refined using 98 restraints END WGHT 0.1679 22.2337 REM Highest difference peak 1.297, deepest hole -0.415, 1-sigma level 0.105 Q1 1 0.6985 0.3941 0.2632 11.00000 0.05 1.30 Q2 1 0.5798 0.5146 0.3612 11.00000 0.05 0.97 Q3 1 0.5753 0.6479 0.3810 11.00000 0.05 0.96 Q4 1 0.7403 0.3348 0.3586 11.00000 0.05 0.92 Q5 1 0.5211 0.5999 0.4243 11.00000 0.05 0.88 ; _shelx_res_checksum 16091 _shelx_hkl_file ; -23 -7 -9 0.22 1.94 -22 -14 -9 4.29 1.64 -22 -14 -6 4.44 1.92 -22 -12 -12 -1.75 1.42 -22 -8 -2 8.64 1.87 -21 -11 -14 2.76 1.47 -20 -16 -5 9.03 1.65 -19 -7 1 43.84 1.51 -19 -3 -12 8.16 1.92 -18 -4 -15 5.96 1.93 -23 -11 -9 16.90 1.87 -23 -11 -5 8.14 2.07 -23 -9 -10 4.16 1.75 -23 -9 -4 3.16 1.96 -23 -7 -6 35.69 2.00 -22 -12 -3 26.11 2.29 -21 -13 -2 14.76 1.80 -21 -9 -14 0.90 1.79 -20 -16 -6 9.54 1.62 -20 -12 0 3.23 1.58 -20 -8 -15 6.57 1.83 -16 -8 3 6.82 1.09 -23 -11 -8 0.85 1.82 -23 -11 -7 2.29 1.84 -23 -11 -6 26.29 2.06 -23 -9 -5 7.48 1.96 -22 -12 -11 11.50 1.65 -22 -10 -12 17.83 1.83 -21 -15 -7 9.68 1.76 -21 -11 -1 5.04 1.77 -20 -16 -8 29.61 1.67 -20 -16 -7 6.50 1.51 -20 -14 -2 2.67 1.97 -20 -10 -15 3.87 1.75 -19 -13 0 63.60 2.04 -18 -8 -17 0.78 1.73 -23 -9 -7 2.24 2.01 -22 -12 -4 7.40 2.13 -22 -8 -3 71.30 2.33 -22 -6 -7 5.09 2.02 -22 -6 -6 13.30 2.04 -21 -13 -12 4.14 1.50 -21 -5 -10 42.59 2.31 -21 -5 -4 23.66 1.48 -20 -10 0 81.80 2.04 -20 -4 -4 155.50 2.31 -19 -15 -2 4.48 1.74 -19 -9 -16 -3.01 1.58 -19 -9 1 34.80 1.67 -18 -14 0 36.88 2.03 -18 -6 -16 0.39 1.90 -22 -10 -11 1.19 1.78 -22 -8 -4 67.45 2.68 -21 -13 -3 22.85 2.00 -20 -12 -14 3.28 1.68 -20 -6 -13 32.59 2.45 -17 -11 2 14.66 1.71 -17 -3 -14 15.03 2.07 -22 -12 -9 21.15 1.95 -22 -12 -8 51.64 2.52 -22 -12 -6 28.15 2.18 -22 -10 -4 22.77 2.27 -22 -8 -10 33.69 2.27 -21 -13 -11 16.00 1.73 -21 -11 -2 112.23 2.49 -21 -5 -8 19.60 2.23 -20 -14 -3 5.40 2.17 -20 -12 -1 17.07 2.02 -20 -8 -14 11.60 1.92 -20 -6 -2 16.17 1.86 -19 -7 -15 2.92 1.95 -18 -16 -3 -3.81 1.86 -17 -5 -16 1.97 2.12 -22 -12 -7 65.17 2.43 -22 -10 -10 23.66 2.22 -22 -8 -9 44.57 2.34 -21 -11 -12 11.86 1.79 -20 -4 -7 19.04 2.06 -19 -15 -3 9.98 1.97 -19 -3 -6 9.99 1.92 -18 -8 1 89.81 1.84 -18 -6 0 57.97 2.00 -17 -17 -4 1.15 1.72 -17 -7 -17 34.91 1.96 -16 -12 2 7.28 1.82 -16 -4 -16 6.82 1.94 -15 -9 3 0.42 1.12 -22 -10 -9 20.56 2.20 -22 -10 -5 15.47 2.28 -22 -8 -7 0.18 2.11 -22 -8 -6 12.01 2.18 -21 -13 -9 1.43 2.15 -21 -9 -12 7.47 2.11 -20 -14 -11 23.72 1.89 -20 -12 -13 9.68 1.80 -20 -6 -12 17.57 2.24 -19 -13 -1 25.61 1.99 -19 -11 0 70.02 2.14 -19 -9 0 75.35 2.30 -19 -5 -2 69.19 1.96 -18 -8 -16 10.87 2.14 -18 -4 -2 84.09 1.87 -17 -5 0 11.20 1.42 -16 -8 -18 1.77 1.76 -22 -10 -7 1.79 2.20 -21 -13 -8 90.98 2.49 -21 -13 -7 -4.64 2.55 -21 -11 -11 11.90 2.01 -21 -9 -3 31.96 2.37 -21 -7 -10 16.26 2.41 -21 -7 -4 80.28 2.42 -20 -14 -10 11.31 2.21 -20 -12 -2 58.10 2.29 -20 -6 -3 1.28 2.00 -19 -15 -11 20.52 1.88 -19 -15 -4 1.85 2.09 -18 -16 -4 2.85 1.86 -18 -14 -1 23.29 1.90 -18 -10 -16 16.11 1.97 -17 -17 -5 -4.13 1.72 -17 -9 -17 8.29 1.95 -17 -7 1 71.92 1.69 -16 -8 2 20.24 1.56 -14 0 -8 53.37 1.68 -21 -7 -9 25.13 2.62 -20 -14 -9 5.01 2.34 -20 -10 -13 32.61 2.18 -20 -8 -2 33.87 2.20 -18 -16 -5 2.23 2.26 -17 -5 -15 1.74 2.20 -17 -3 -3 269.30 2.41 -16 -10 2 21.77 1.72 -16 -2 -12 46.17 2.18 -21 -9 -4 62.24 2.55 -20 -12 -3 41.98 2.77 -20 -10 -2 4.24 2.21 -19 -15 -10 24.17 2.01 -19 -13 -13 29.82 1.97 -19 -13 -2 20.00 2.20 -19 -11 -14 -1.82 2.28 -18 -12 -15 2.49 2.01 -18 -4 -12 9.55 2.58 -17 -17 -8 4.69 1.96 -17 -17 -7 -2.51 1.87 -17 -17 -6 7.19 1.82 -17 -3 -12 60.15 2.50 -16 -6 1 5.63 1.40 -16 -4 -15 1.44 2.23 -21 -11 -9 3.03 2.21 -21 -11 -5 20.10 2.49 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6.49 1.49 -15 1 -7 108.88 1.86 -25 -13 -7 3.74 2.12 -25 -13 -5 1.34 1.96 -25 -11 -10 7.26 1.69 -25 -7 -4 100.88 2.57 -24 -14 -3 12.40 1.82 -24 -8 -12 21.26 1.98 -24 -8 -1 17.68 2.44 -24 -6 -10 10.13 2.21 -23 -7 0 15.97 1.89 -23 -5 -2 27.48 2.12 -22 -4 -2 43.76 2.08 -21 -3 -11 17.80 2.53 -19 -5 2 31.22 1.38 -19 -3 -14 12.43 2.25 -19 -3 0 101.17 1.80 -19 -1 -5 20.51 1.74 -17 -3 -16 4.28 2.09 -17 -1 -13 32.74 1.88 -25 -13 -6 2.00 1.96 -25 -11 -3 49.47 2.20 -25 -7 -8 2.47 2.22 -25 -7 -7 1.68 2.13 -25 -7 -6 7.37 2.16 -24 -14 -4 14.19 2.14 -24 -10 -12 8.63 1.70 -24 -6 -3 77.74 2.42 -23 -15 -3 23.66 1.91 -22 -12 1 -3.32 1.95 -22 -4 -11 8.19 2.22 -20 -4 -14 5.88 2.00 -19 -5 -16 13.26 1.91 -19 -1 -6 47.83 1.95 -18 -6 3 92.79 1.69 -18 -2 -1 333.80 2.43 -25 -11 -9 8.23 1.76 -25 -9 -9 6.56 1.98 -24 -14 -8 14.50 1.97 -24 -14 -5 10.51 2.08 -24 -12 -11 9.41 1.68 -24 -10 -1 57.81 2.19 -24 -8 -11 7.44 2.28 -24 -6 -9 6.65 2.13 -23 -13 -1 6.58 2.09 -23 -11 0 7.87 2.13 -23 -5 -10 -5.24 2.23 -22 -8 1 45.69 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54.62 2.19 19 7 -12 22.72 2.20 21 3 -20 23.30 2.15 22 4 -19 118.83 2.63 25 7 -11 25.55 2.17 26 6 -15 30.72 2.25 28 6 -14 1.42 1.96 30 6 -12 20.40 2.01 30 6 -7 21.28 2.33 31 5 -15 4.77 1.74 33 5 -7 1.20 2.06 36 4 -10 3.37 1.72 37 3 -7 0.03 1.66 6 4 -12 84.60 1.37 8 4 -14 22.25 1.38 13 7 -8 114.86 1.96 13 7 -7 17.92 1.51 17 7 -12 12.34 2.07 18 6 -1 78.90 1.56 20 6 -1 1.73 1.54 23 7 -5 8.84 1.94 26 4 -19 18.47 2.01 26 6 -3 105.02 2.33 27 3 -20 13.36 1.80 30 6 -13 12.37 1.95 34 4 -5 2.88 1.76 36 4 -9 12.90 1.84 9 5 -13 0.98 1.50 13 7 -9 -0.56 1.62 14 6 -14 11.98 1.76 15 7 -11 4.15 1.86 15 7 -4 210.24 2.19 19 7 -13 75.32 2.43 20 4 -19 11.96 1.92 21 7 -13 102.79 2.54 21 7 -4 60.72 1.93 22 6 -16 70.87 2.42 23 7 -13 6.43 2.08 24 6 -2 96.64 1.93 27 7 -11 11.02 2.09 27 7 -9 11.24 2.22 28 6 -15 43.97 2.41 28 6 -4 -1.14 2.10 30 6 -6 4.09 1.93 31 5 -16 -0.10 1.96 33 5 -14 1.94 1.89 33 5 -6 23.06 2.17 36 4 -8 28.62 1.85 12 6 -13 16.61 1.59 13 7 -10 58.94 1.88 13 7 -5 277.96 2.23 14 6 -1 21.55 1.22 16 6 -15 25.69 1.92 20 6 -16 73.91 2.31 22 6 -1 26.18 1.69 23 5 -18 39.50 2.07 23 7 -4 57.18 2.27 25 7 -13 24.16 2.17 25 7 -5 59.11 2.47 27 7 -12 -1.61 2.02 27 7 -7 38.33 2.29 28 4 -19 -0.69 1.79 29 5 -17 3.35 2.12 32 6 -9 3.32 2.27 13 5 -16 188.73 2.43 18 4 -19 5.28 2.03 21 7 -14 113.55 2.66 23 7 -14 27.86 2.27 32 6 -12 33.92 2.08 32 6 -8 2.03 2.15 8 6 -9 244.20 1.98 10 6 -12 2.34 1.56 13 7 -4 21.03 1.47 15 5 -17 56.22 2.18 19 5 -18 7.85 1.89 21 7 -3 35.63 1.74 25 7 -14 32.91 2.16 27 7 -13 8.65 2.03 28 6 -16 -0.27 2.33 29 7 -11 18.83 2.11 32 6 -13 11.41 1.79 33 5 -5 59.87 2.16 35 5 -9 0.15 1.75 11 7 -8 23.85 1.51 11 7 -6 18.24 1.49 18 8 -9 14.82 1.99 18 8 -8 189.03 2.55 20 8 -9 39.76 2.17 20 8 -8 55.23 2.25 20 8 -7 118.77 2.42 22 6 -17 52.34 2.19 22 8 -10 57.76 2.52 22 8 -9 72.35 2.36 23 7 -3 25.07 1.95 25 3 -21 5.72 1.72 25 7 -4 35.40 2.00 26 6 -2 16.47 1.71 28 6 -3 0.77 1.89 31 5 -17 20.83 1.97 32 6 -7 8.61 1.98 35 5 -13 6.91 1.78 7 5 -12 106.94 1.61 8 6 -10 65.24 1.64 11 7 -5 18.38 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1.98 11 7 -11 37.52 1.70 13 5 -17 34.80 1.88 15 7 -14 71.10 2.12 16 8 -11 46.72 2.21 16 8 -5 14.31 1.87 18 8 -12 89.30 2.44 22 8 -5 55.94 2.22 26 8 -8 2.21 2.23 31 7 -8 3.51 1.90 32 6 -5 31.13 2.09 34 6 -13 22.57 1.88 13 7 -13 6.01 1.74 14 8 -7 50.73 1.87 14 8 -6 302.89 2.52 20 8 -13 50.73 2.39 21 7 -16 21.39 2.15 24 6 -18 8.67 2.02 24 8 -13 21.10 2.15 26 8 -12 -1.27 2.02 29 7 -5 42.87 2.05 31 7 -13 27.79 1.88 31 7 -7 5.43 2.15 9 7 -8 91.30 1.66 9 7 -7 88.22 1.58 9 7 -6 49.15 1.48 12 6 -15 54.26 1.83 14 8 -10 42.77 2.00 16 6 -17 68.24 2.29 16 8 -12 176.49 2.66 18 8 -13 110.08 2.60 19 7 -16 92.13 2.36 19 7 -1 61.65 1.74 20 6 -18 46.88 2.30 22 8 -4 28.22 2.25 24 8 -5 30.25 2.05 28 8 -10 33.26 2.24 28 8 -9 6.72 2.21 29 7 -15 3.46 1.76 32 6 -16 10.82 1.75 34 6 -7 3.97 1.85 10 6 -14 36.76 1.79 14 8 -11 17.42 2.02 14 8 -5 2.24 1.60 16 8 -4 110.27 1.98 18 6 1 24.06 1.30 22 8 -14 70.37 2.47 24 8 -14 11.67 2.20 25 7 -2 86.96 2.13 28 6 -18 3.88 1.97 31 7 -14 20.05 1.91 31 7 -6 14.65 2.17 6 6 -9 10.67 1.38 12 8 -8 68.93 1.87 13 7 -14 148.64 2.23 15 7 -1 56.70 1.42 16 6 1 57.88 1.21 17 7 -16 7.18 2.37 18 6 -18 68.49 2.40 23 5 -20 1.51 1.92 23 7 -17 3.37 2.30 24 8 -4 67.51 2.38 25 5 -20 7.22 1.78 26 8 -14 18.52 2.03 28 8 -7 4.60 2.02 29 7 -16 1.88 2.14 29 7 -4 22.90 2.05 32 6 -4 43.99 2.07 33 7 -12 18.98 2.11 33 7 -10 3.42 2.05 33 7 -9 -0.78 1.98 34 6 -6 20.80 1.88 12 8 -9 57.41 1.78 12 8 -6 3.39 1.59 14 8 -4 138.68 1.90 18 8 -3 116.18 2.06 20 8 -3 20.81 1.72 21 5 -20 -4.55 1.86 21 7 -17 26.20 2.00 21 9 -9 30.76 2.13 23 7 -1 11.85 1.71 28 8 -6 24.05 2.36 30 8 -11 8.72 2.39 31 7 -15 11.95 1.88 33 7 -13 12.68 2.02 12 8 -5 42.62 1.63 19 7 -17 1.21 2.32 19 9 -10 127.40 2.51 19 9 -9 4.14 2.05 19 9 -7 49.27 2.21 21 9 -11 13.48 2.11 21 9 -10 40.90 2.20 22 6 -19 23.29 2.23 23 9 -9 -0.44 2.02 24 6 -19 -0.14 1.98 24 8 -15 2.58 2.15 28 8 -14 19.50 1.93 30 8 -12 11.54 1.84 6 6 -10 215.29 1.79 7 5 -14 25.27 1.38 8 6 -13 53.71 1.72 9 7 -11 58.39 1.62 12 6 -16 51.29 1.82 14 6 -17 8.51 1.75 17 9 -9 78.39 2.24 17 9 -8 53.32 2.11 17 9 -7 92.16 2.28 19 9 -11 2.83 2.11 23 9 -11 120.37 2.55 23 9 -7 62.97 2.39 25 9 -9 79.14 2.47 26 8 -15 3.13 1.99 26 8 -4 83.62 2.44 28 6 -19 -0.12 1.82 30 8 -13 7.47 1.78 31 7 -16 4.64 1.80 33 7 -7 16.41 2.21 12 8 -4 22.97 1.67 14 8 -13 101.76 2.26 15 7 -16 45.84 2.03 16 6 -18 6.00 2.13 17 9 -6 26.87 2.00 18 8 -15 13.28 2.09 18 8 -2 189.33 2.24 19 7 0 27.03 1.38 19 9 -12 15.45 2.62 20 6 -19 64.74 2.10 25 9 -11 20.96 2.12 27 7 -2 137.20 2.20 28 8 -5 100.06 2.25 30 8 -7 30.93 1.94 6 6 -11 98.00 1.64 7 7 -7 12.74 1.36 9 7 -12 46.32 1.72 10 8 -7 178.32 1.97 15 7 0 32.60 1.43 15 9 -9 62.43 2.18 15 9 -8 15.24 1.96 15 9 -7 12.89 1.88 16 8 -2 20.70 1.50 17 7 -17 39.35 2.29 17 9 -11 119.38 2.49 21 7 0 42.87 1.63 21 9 -13 50.62 2.76 22 8 -16 124.89 2.58 23 7 -18 5.60 1.93 23 9 -13 1.17 2.02 25 7 -18 5.01 1.99 25 9 -12 3.71 2.02 31 7 -4 41.72 2.13 10 8 -9 24.96 1.67 10 8 -6 90.64 1.67 11 7 -14 78.03 1.93 12 8 -12 51.10 1.94 15 9 -10 101.89 2.35 15 9 -6 68.97 2.04 17 9 -12 167.48 2.74 17 9 -5 48.21 2.01 19 9 -13 71.94 2.83 20 8 -16 17.00 2.07 22 8 -2 91.06 2.00 23 9 -5 3.23 2.35 26 8 -16 -1.13 1.96 27 7 -18 3.97 1.89 27 9 -12 37.78 2.11 30 8 -6 37.98 1.99 32 8 -12 18.39 2.06 35 7 -9 3.47 1.81 7 7 -9 30.50 1.35 10 8 -5 53.81 1.62 12 8 -3 48.14 1.48 14 8 -14 14.79 1.89 15 9 -11 19.69 2.14 16 8 -15 34.55 2.09 23 7 0 12.32 1.64 23 9 -14 44.58 2.67 24 6 -20 0.73 1.85 26 8 -3 23.49 1.82 28 8 -16 0.56 1.95 28 8 -4 22.35 1.89 32 8 -13 17.14 1.85 32 8 -8 37.25 2.01 13 9 -8 8.28 1.83 18 8 -16 65.84 2.22 21 9 -14 97.38 2.56 21 9 -4 61.98 2.10 24 8 -17 0.76 2.20 25 9 -14 -1.65 1.89 25 9 -5 65.09 2.49 29 9 -11 9.67 1.98 29 9 -10 41.48 2.20 30 8 -5 33.03 2.17 33 7 -5 14.13 1.91 6 6 -12 30.11 1.42 9 7 -13 35.36 1.61 12 8 -13 121.70 2.16 13 7 -16 35.78 1.85 13 9 -6 100.15 2.04 15 7 -17 21.95 2.09 18 8 -1 96.61 1.77 22 8 -17 14.38 1.93 23 9 -4 99.85 2.25 27 9 -14 30.81 2.27 27 9 -6 10.11 1.96 29 9 -12 4.35 1.80 32 8 -14 8.40 1.66 32 8 -7 16.53 1.96 11 7 -15 37.53 2.01 15 9 -4 27.71 1.79 16 8 -1 23.30 1.39 17 7 -18 51.50 2.30 20 8 -17 48.76 2.08 22 8 -1 38.19 1.85 23 7 -19 3.03 1.95 23 9 -15 42.62 2.31 25 9 -15 8.90 2.40 30 8 -16 0.89 1.75 35 7 -7 3.34 1.49 13 9 -5 17.23 1.62 17 7 1 31.34 1.24 17 9 -3 167.48 2.24 19 7 1 12.95 1.24 19 9 -3 50.62 1.90 20 10 -10 0.29 2.04 20 10 -9 12.52 2.07 21 9 -3 11.76 1.77 22 10 -11 20.48 2.13 22 10 -10 58.52 2.29 22 10 -8 38.72 2.30 24 10 -9 53.46 2.31 28 8 -3 93.85 2.16 34 8 -10 6.09 1.70 8 8 -7 158.19 1.83 10 8 -12 22.44 1.68 10 8 -3 74.40 1.51 12 8 -14 19.08 1.86 15 7 1 96.11 1.52 18 8 -17 55.64 2.36 18 10 -9 5.02 1.99 18 10 -8 7.64 2.06 18 10 -7 7.33 2.10 19 9 -15 49.71 2.30 20 10 -11 60.01 2.31 22 10 -12 37.39 2.56 22 10 -7 37.50 2.29 23 9 -3 17.69 2.30 24 10 -11 1.52 2.02 27 9 -15 3.20 1.90 29 9 -14 1.10 1.81 29 9 -6 37.02 2.27 8 8 -6 33.19 1.52 9 7 -14 5.56 1.71 11 9 -9 22.54 1.80 13 9 -12 124.30 2.44 13 9 -4 4.84 1.53 16 10 -8 75.64 2.55 18 10 -6 71.19 2.65 19 7 -19 30.05 2.17 20 10 -12 18.68 2.13 20 10 -6 28.43 2.23 22 8 -18 12.62 2.26 24 8 -18 4.18 1.90 24 8 -1 26.57 1.88 26 8 -18 2.71 1.83 26 10 -11 13.35 2.00 26 10 -10 -1.38 1.92 31 9 -13 6.99 1.94 34 8 -8 2.65 1.67 4 6 -10 309.71 1.98 7 7 -12 20.68 1.44 8 8 -5 55.94 1.51 11 9 -6 41.68 1.76 13 7 -17 54.79 2.19 15 9 -14 159.20 2.53 16 10 -10 11.69 2.11 16 10 -9 59.03 2.23 17 9 -15 64.60 2.25 18 8 0 44.23 1.67 18 10 -12 25.37 2.23 19 9 -2 14.91 1.95 24 10 -13 -1.07 1.94 24 10 -6 4.23 2.57 26 10 -12 13.64 1.97 27 9 -16 -1.54 2.06 27 9 -4 37.02 2.24 32 8 -5 43.76 2.07 5 7 -8 135.87 1.72 10 8 -13 43.36 1.83 11 7 -16 70.55 2.07 11 9 -5 63.03 1.77 13 9 -13 72.76 2.47 16 8 -17 207.59 2.76 16 10 -11 24.76 2.19 18 10 -5 25.48 2.08 19 9 -16 126.79 2.73 20 8 0 97.83 1.72 20 10 -13 65.16 2.40 21 9 -2 26.56 1.82 26 10 -13 30.93 2.00 31 9 -14 0.65 1.68 34 8 -7 3.60 1.61 8 8 -11 26.82 1.78 10 8 -2 26.97 1.32 12 8 -15 49.83 2.16 13 9 -3 59.52 1.73 14 10 -9 112.17 2.42 14 10 -8 66.44 2.17 22 8 0 0.68 1.72 22 10 -14 11.69 2.10 23 7 -20 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11 -11 4.28 2.10 23 11 -10 -0.32 1.99 23 11 -8 27.81 2.61 28 10 -6 16.38 1.82 30 10 -13 13.98 1.81 30 10 -8 5.14 1.90 4 6 -12 57.77 1.32 9 9 -5 160.50 1.96 11 9 -13 198.67 2.41 12 8 -16 68.39 1.93 12 8 0 109.71 1.51 12 10 -10 2.02 1.97 12 10 -6 32.80 1.86 15 9 -1 17.81 1.46 16 8 -18 24.95 2.18 18 10 -3 100.12 2.16 19 11 -11 13.09 2.09 19 11 -7 19.41 2.17 21 11 -12 11.96 2.41 21 11 -7 15.76 2.17 22 10 -3 171.70 2.38 23 9 -18 -1.09 1.78 23 9 -1 77.64 2.06 23 11 -12 9.53 1.99 25 11 -9 38.63 2.22 28 10 -15 7.61 1.79 30 10 -14 15.22 1.81 30 10 -7 3.31 1.92 9 9 -11 87.12 1.92 13 9 -15 133.97 2.56 15 9 -16 128.32 2.34 16 8 1 62.85 1.42 17 9 -17 6.12 2.16 17 11 -10 2.94 2.01 17 11 -9 78.54 2.30 17 11 -8 70.42 2.23 17 11 -7 10.90 2.06 18 10 -15 46.33 2.18 19 11 -12 35.50 2.59 19 11 -6 25.94 2.56 20 8 1 1.28 1.29 21 9 -18 0.57 2.18 22 10 -16 1.86 1.93 25 11 -12 -0.96 1.84 25 11 -8 34.15 2.26 26 10 -4 -2.38 1.83 9 9 -4 33.87 1.55 10 8 -15 71.95 1.87 11 9 -2 24.50 1.60 12 10 -5 13.51 1.78 17 11 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1.83 12 8 1 146.53 1.67 12 10 -13 42.06 2.07 13 11 -9 60.17 2.58 15 11 -5 50.78 2.14 20 10 -17 12.24 1.91 21 9 -19 -1.99 1.79 21 11 -4 5.18 1.95 23 9 0 46.26 1.95 24 10 -2 32.85 2.07 25 11 -15 4.56 2.06 25 11 -5 54.19 2.05 29 11 -8 69.45 2.16 3 7 -9 183.55 1.73 6 8 -12 89.14 1.82 7 9 -10 25.29 1.58 10 8 -16 79.00 1.99 10 10 -11 4.75 1.88 12 10 -3 14.58 1.59 13 11 -10 77.31 2.32 13 11 -7 0.97 1.88 14 10 -15 1.69 2.17 16 10 -16 1.29 2.20 23 11 -4 11.10 1.92 5 7 -13 10.05 1.19 7 9 -4 65.39 1.60 10 10 -4 -0.06 1.59 13 9 0 82.72 1.54 13 11 -11 208.61 2.78 13 11 -6 5.57 1.93 15 11 -4 22.16 2.33 18 8 2 67.09 1.52 18 10 -1 76.68 1.86 19 11 -15 9.95 2.35 20 10 -1 27.12 1.75 20 12 -10 15.01 2.06 20 12 -9 7.54 2.03 20 12 -8 58.11 2.21 22 12 -10 15.94 2.01 22 12 -9 35.60 2.11 24 10 -18 -2.43 1.78 24 12 -9 6.20 2.02 27 11 -15 2.75 1.74 32 10 -6 -1.39 1.66 4 8 -8 -2.04 1.34 7 9 -11 69.20 1.71 10 10 -12 90.54 2.09 12 10 -14 49.58 2.07 13 11 -5 41.50 2.02 16 8 2 86.81 1.39 16 10 -1 136.82 1.97 18 12 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49.48 1.71 9 9 -1 27.69 1.39 11 9 -16 71.80 1.93 11 9 0 50.13 1.40 13 11 -13 23.45 2.41 15 9 1 14.82 1.35 16 12 -11 148.60 2.62 19 11 -16 3.52 1.85 19 11 -2 43.79 2.08 24 12 -6 4.79 1.99 26 12 -7 19.01 1.94 27 11 -4 1.91 1.83 28 12 -12 0.75 1.82 28 12 -11 1.22 1.88 28 12 -10 4.50 1.97 29 11 -5 5.88 1.91 31 11 -7 10.29 1.67 4 8 -4 222.06 1.83 5 9 -7 141.81 1.75 11 11 -5 144.52 2.14 12 10 -15 9.18 1.85 16 12 -12 2.80 2.49 16 12 -6 12.36 2.03 17 11 -2 10.50 1.77 18 12 -5 0.69 2.09 20 10 0 97.07 2.09 20 12 -14 22.75 2.48 21 11 -2 17.84 1.89 22 12 -14 7.45 1.88 23 11 -17 0.83 1.71 5 9 -9 134.14 1.78 5 9 -6 26.30 1.38 8 10 -11 20.36 1.73 8 10 -4 84.93 1.77 9 9 -15 9.29 1.83 10 10 -2 -1.05 1.38 12 8 2 115.02 1.50 12 10 -1 44.87 1.62 13 9 1 70.52 1.62 13 11 -3 37.62 1.86 14 12 -10 38.31 2.21 14 12 -9 2.62 2.03 16 10 0 54.56 1.68 16 12 -5 131.42 2.47 17 11 -16 24.91 2.15 21 11 -17 3.23 1.77 23 11 -2 25.30 2.09 26 12 -6 6.38 1.76 28 12 -13 -0.77 1.55 4 8 -11 41.43 1.39 5 9 -5 12.97 1.39 7 9 -13 14.46 1.58 7 9 -2 258.91 1.97 11 11 -12 23.49 1.99 11 11 -4 78.84 2.01 13 11 -14 96.34 2.22 14 12 -11 30.54 2.19 14 12 -6 173.76 2.50 15 11 -2 25.41 1.84 20 12 -4 61.39 2.20 22 10 0 25.81 1.61 22 12 -4 28.36 2.27 28 12 -7 12.42 1.87 3 7 -12 66.37 1.36 8 10 -12 37.32 1.77 9 11 -9 -3.83 1.87 9 11 -8 199.31 2.45 9 11 -7 12.02 1.83 14 10 -17 3.36 1.99 14 10 0 19.44 1.42 20 10 -19 7.20 1.71 20 12 -15 9.25 1.93 26 12 -5 5.82 1.98 27 11 -3 3.37 1.67 29 11 -4 32.45 1.94 30 12 -9 1.06 1.63 5 9 -4 14.13 1.31 8 10 -3 115.27 1.80 9 11 -6 51.06 1.91 11 11 -13 6.51 2.20 12 10 -16 55.35 2.10 12 12 -9 72.26 2.24 12 12 -8 39.83 2.08 16 10 -18 37.86 2.06 17 11 -1 19.88 1.91 19 11 -1 42.62 1.86 19 13 -9 27.88 2.06 19 13 -8 19.41 2.34 21 13 -11 2.67 1.85 23 13 -11 18.57 1.82 23 13 -10 12.18 1.82 23 13 -8 39.57 2.42 25 11 -2 24.82 1.79 28 12 -6 17.66 1.88 5 9 -11 60.96 1.60 6 10 -7 12.55 1.57 6 10 -6 29.14 1.58 9 11 -5 116.10 2.03 11 9 1 54.00 1.32 11 11 -3 174.95 2.19 12 12 -10 6.96 2.06 12 12 -7 16.68 1.99 15 11 -16 21.71 1.86 16 12 -14 16.12 1.99 17 9 2 119.17 1.57 17 11 -17 9.87 2.09 18 12 -15 4.04 1.82 18 12 -3 58.83 2.09 19 13 -11 4.69 1.90 19 13 -7 57.91 2.20 20 12 -3 258.29 2.68 21 11 -18 1.31 1.72 21 13 -12 49.62 2.00 21 13 -7 26.84 2.09 23 13 -12 1.40 1.67 25 13 -10 6.16 1.82 5 9 -3 354.42 2.10 6 10 -5 48.92 1.54 7 9 -14 44.17 1.66 7 9 -1 7.02 1.19 8 10 -13 149.65 2.17 9 11 -11 55.39 2.02 10 8 2 131.16 1.41 10 10 -15 62.40 2.12 12 10 0 51.73 1.51 13 11 -15 29.17 1.96 14 12 -13 108.32 2.40 14 12 -4 321.25 2.86 15 9 2 198.56 1.87 15 11 -1 65.90 1.81 17 13 -10 12.97 1.99 17 13 -9 2.91 1.96 17 13 -8 1.50 1.95 18 10 1 184.38 2.13 19 13 -12 23.34 1.99 20 12 -16 23.98 2.00 22 12 -3 43.09 1.98 23 11 -1 26.63 1.98 23 13 -13 28.09 2.04 26 12 -4 13.99 2.01 28 12 -5 17.61 2.02 6 10 -10 36.72 1.63 8 10 -2 13.93 1.39 9 11 -4 71.38 1.88 11 11 -14 20.44 2.15 12 12 -5 11.92 1.95 14 8 3 50.77 1.25 16 10 1 34.06 1.64 17 13 -11 18.03 1.97 19 11 -18 3.35 1.73 20 10 1 37.13 1.76 24 12 -3 28.43 2.00 25 13 -7 56.45 2.09 27 13 -12 5.90 1.73 27 13 -10 19.45 1.80 2 8 -8 132.79 1.62 5 9 -12 25.02 1.48 9 11 -12 110.69 2.13 11 11 -2 18.39 1.68 14 12 -14 104.04 2.52 15 13 -10 130.66 2.63 15 13 -9 1.93 1.95 15 13 -8 1.45 1.95 16 12 -15 2.03 1.76 17 13 -12 10.13 2.00 17 13 -6 119.81 2.46 18 12 -16 10.52 1.93 19 13 -13 5.07 1.92 27 13 -8 30.34 2.02 30 12 -6 7.05 1.71 2 8 -9 1.23 1.28 2 8 -5 66.34 1.43 6 10 -11 19.67 1.58 7 11 -8 202.56 2.60 7 11 -7 186.02 2.39 8 10 -14 10.34 1.85 10 12 -9 22.68 2.08 10 12 -8 8.12 2.00 10 12 -7 64.99 2.12 12 12 -4 99.85 2.20 14 10 1 36.75 1.44 15 11 -17 54.28 2.12 15 13 -11 -1.23 2.02 15 13 -7 24.53 2.04 17 13 -5 7.96 2.42 18 12 -2 84.50 2.07 19 11 0 75.06 2.05 20 12 -2 23.28 1.86 21 13 -14 0.34 1.99 22 12 -17 14.33 1.63 25 13 -14 1.17 1.71 27 13 -7 38.40 1.97 3 9 -6 256.74 2.02 9 9 1 62.19 1.43 10 12 -6 20.29 1.87 12 8 3 185.42 1.52 12 12 -13 30.37 2.30 13 11 -16 6.92 1.87 15 13 -6 3.17 1.91 16 12 -2 12.76 1.83 22 12 -2 32.87 1.84 26 12 -3 -1.10 1.73 28 12 -4 19.88 1.80 1 7 -10 82.03 1.27 3 9 -9 71.01 1.60 5 9 -13 146.05 1.93 6 10 -12 148.89 2.23 6 10 -3 175.04 1.81 7 11 -10 61.17 1.93 7 11 -5 264.84 2.29 8 10 -1 106.99 1.65 9 11 -13 78.38 2.09 10 12 -11 2.54 2.39 11 11 -15 20.47 2.01 13 13 -9 183.21 2.60 15 13 -12 -1.64 2.11 15 13 -5 35.62 2.12 16 12 -16 1.94 2.07 25 13 -5 40.67 2.03 27 13 -6 50.43 1.90 30 12 -5 10.45 1.56 2 8 -10 54.20 1.29 3 9 -5 19.64 1.25 11 9 2 223.01 1.80 12 10 1 160.27 1.70 12 12 -3 19.49 1.91 13 13 -10 31.65 2.13 14 12 -15 5.31 1.80 17 13 -14 25.46 1.97 18 12 -17 2.90 1.94 24 12 -2 9.01 1.72 7 11 -11 87.72 1.96 7 11 -4 20.31 1.52 9 11 -2 9.06 1.56 10 12 -12 9.48 2.22 10 12 -4 13.84 1.86 12 12 -14 11.07 2.03 13 11 0 31.36 1.57 13 13 -11 8.81 2.10 19 13 -15 2.78 1.90 20 14 -11 11.82 2.07 20 14 -8 11.29 1.84 22 14 -11 0.26 1.60 22 14 -10 16.71 1.73 22 14 -8 3.36 1.84 24 14 -11 27.02 1.89 24 14 -10 9.28 1.74 24 14 -9 27.71 2.11 1 7 -11 47.02 1.16 2 8 -11 12.95 1.24 4 10 -9 38.33 1.77 5 9 -1 139.86 1.56 6 10 -2 52.20 1.43 8 12 -8 29.75 2.34 9 11 -14 28.30 1.78 13 13 -5 60.35 2.11 15 9 3 27.08 1.32 16 12 -1 55.24 1.83 18 14 -10 1.46 1.83 19 13 -3 1.79 1.81 20 14 -12 11.19 1.97 21 13 -16 23.46 1.82 22 14 -7 2.39 1.88 27 13 -5 21.19 1.95 28 12 -3 4.14 1.61 4 10 -5 40.94 1.45 7 11 -12 3.98 1.87 7 11 -3 70.53 1.68 8 12 -9 21.97 2.05 8 12 -7 45.21 2.01 8 12 -6 6.60 1.85 10 8 3 268.34 1.59 11 13 -8 96.07 2.27 11 13 -7 37.68 2.05 12 12 -2 46.51 2.02 15 13 -14 3.44 2.13 16 14 -9 85.00 2.51 17 13 -15 6.79 1.84 17 13 -3 -1.44 1.94 18 14 -7 4.59 1.87 20 14 -6 55.70 2.54 26 12 -2 21.20 1.85 26 14 -10 37.94 1.76 26 14 -9 -0.80 1.80 29 13 -6 55.28 1.75 3 9 -3 63.72 1.47 4 10 -4 172.15 1.83 8 12 -5 16.02 1.83 10 10 1 8.52 1.22 10 12 -13 32.24 1.89 10 12 -3 7.74 1.81 11 11 -16 28.88 1.86 11 13 -10 9.54 2.07 11 13 -6 123.08 2.30 13 13 -13 13.31 2.24 13 13 -4 5.81 1.92 14 10 2 39.04 1.35 14 12 -16 32.02 1.92 14 12 -1 52.35 1.85 16 12 -17 4.31 1.73 16 14 -10 13.36 1.91 16 14 -8 41.89 2.05 18 14 -12 5.79 1.84 19 13 -16 1.76 1.66 5 11 -7 102.65 1.92 5 11 -6 199.34 2.12 8 12 -11 4.92 2.14 9 9 2 184.38 1.64 11 11 0 8.31 1.44 11 13 -5 32.72 2.33 12 12 -15 3.23 1.73 13 9 3 283.77 1.77 15 11 1 45.93 1.61 16 14 -11 -1.65 1.93 16 14 -6 33.36 1.99 18 12 -18 1.13 1.59 21 11 1 3.14 1.37 22 14 -14 17.79 1.83 24 14 -6 23.53 1.88 26 14 -7 11.88 1.76 27 13 -4 4.67 1.67 4 10 -11 5.61 1.47 5 11 -9 245.88 2.29 6 10 -14 20.85 1.71 8 12 -4 9.71 1.75 9 11 -15 30.45 1.89 14 14 -8 99.66 2.27 16 14 -12 10.82 1.96 17 13 -2 8.37 1.79 18 12 0 50.94 1.94 19 13 -2 18.09 1.77 3 9 -12 0.42 1.38 3 9 -2 170.24 1.69 4 10 -3 31.00 1.43 5 9 0 134.75 1.54 5 11 -10 106.52 1.91 10 12 -14 46.41 1.92 11 13 -12 5.79 1.92 11 13 -4 215.97 2.53 13 13 -14 6.42 2.03 14 14 -10 8.02 1.93 14 14 -7 55.38 2.09 15 13 -2 90.80 2.46 16 12 0 35.10 1.75 16 14 -5 26.45 2.05 17 13 -16 27.35 1.88 20 12 0 8.10 1.55 24 14 -5 28.17 1.91 26 14 -6 2.35 1.64 5 11 -4 28.97 1.53 8 12 -12 21.74 1.81 9 13 -9 66.58 2.20 11 9 3 85.24 1.38 14 12 -17 -1.47 1.81 14 12 0 105.07 2.10 14 14 -11 5.73 1.96 14 14 -6 74.77 2.15 19 13 -17 2.64 1.63 20 14 -4 14.78 1.85 22 12 0 14.75 1.81 0 8 -7 87.08 1.27 0 8 -6 124.86 1.41 5 11 -11 77.90 1.80 6 12 -8 19.00 1.96 9 13 -6 27.21 1.94 11 13 -13 52.81 2.25 12 12 -16 42.12 1.83 16 12 -18 15.42 1.62 16 14 -4 3.89 2.03 20 14 -15 -4.90 1.64 22 14 -4 9.83 1.66 27 13 -3 5.74 1.59 0 8 -8 44.58 1.20 1 9 -7 175.90 1.59 4 10 -2 18.90 1.35 5 11 -3 92.56 1.73 6 10 0 9.57 1.20 7 11 -14 88.35 1.85 7 11 -1 252.39 2.09 8 12 -13 66.70 2.27 9 13 -5 144.67 2.26 11 11 1 189.32 1.88 11 13 -3 168.48 2.37 12 14 -9 60.57 2.14 12 14 -7 33.21 1.99 15 13 -16 24.43 2.06 17 11 2 3.14 1.53 17 13 -1 4.11 1.64 19 13 -1 19.31 1.76 19 15 -9 22.99 1.77 19 15 -8 32.12 1.83 21 15 -11 27.78 1.79 21 15 -9 13.71 1.61 21 15 -8 13.27 1.78 23 15 -11 35.66 1.66 23 15 -9 5.60 1.81 25 13 -2 1.42 1.69 26 14 -5 7.36 1.62 1 9 -5 57.92 1.32 2 10 -8 77.74 1.68 3 9 -1 96.10 1.45 9 13 -11 -5.06 1.91 10 10 2 0.54 1.18 12 12 0 8.61 1.57 12 14 -6 78.72 2.12 13 13 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-1 188.56 1.75 7 11 -15 58.19 1.93 7 13 -8 4.24 1.92 7 13 -7 179.69 2.40 7 13 -6 90.16 2.11 8 12 -14 31.52 1.70 9 11 1 -1.60 1.51 9 13 -3 54.80 2.00 10 14 -8 71.87 2.14 12 10 3 107.93 1.59 12 12 -17 14.93 1.79 12 14 -4 40.19 2.05 14 12 1 44.84 1.68 14 14 -14 22.67 1.76 14 14 -3 17.25 2.05 15 15 -10 11.99 1.76 15 15 -7 19.09 1.87 17 15 -12 35.28 1.83 18 14 -16 2.95 1.63 18 14 -2 64.55 2.20 19 15 -13 -3.52 1.66 21 15 -5 12.23 1.99 1 9 -3 347.86 1.93 5 11 -13 15.86 1.78 6 12 -12 248.72 2.42 6 12 -3 39.89 1.63 7 13 -10 56.65 2.04 7 13 -5 14.58 1.78 8 12 -1 108.87 1.86 9 13 -13 30.67 2.07 10 12 -16 47.65 1.91 10 14 -6 103.28 2.17 12 14 -13 5.98 2.03 13 13 -16 8.70 1.64 15 13 -17 20.16 1.53 15 15 -11 2.77 1.76 15 15 -6 83.63 2.10 16 14 -2 8.87 1.78 17 13 0 8.31 1.65 19 13 0 70.88 1.75 20 14 -2 5.67 1.65 25 15 -6 6.43 1.56 2 10 -3 158.71 1.68 3 11 -10 48.71 1.76 10 14 -5 85.15 2.08 11 11 2 119.77 1.78 11 13 -15 23.01 1.81 12 12 1 75.63 1.92 12 14 -3 55.50 2.06 13 15 -9 -5.12 1.75 13 15 -8 13.54 1.85 15 13 0 7.15 1.67 15 15 -5 29.65 2.33 23 15 -5 4.97 1.66 0 8 -11 17.93 1.16 2 10 -11 33.37 1.42 4 12 -6 17.21 1.69 5 11 -1 49.11 1.51 6 12 -2 132.23 1.94 7 13 -11 97.49 2.09 7 13 -4 67.41 1.91 13 15 -10 -0.38 1.82 13 15 -6 3.58 2.13 14 14 -15 9.52 1.79 16 14 -16 9.69 1.72 26 14 -3 4.43 1.52 1 9 -2 96.08 1.48 3 11 -11 17.38 1.73 3 11 -3 34.58 1.41 4 12 -9 93.92 1.92 6 12 -13 89.96 2.07 8 12 -15 15.20 1.87 9 13 -14 71.30 2.12 10 10 3 67.97 1.43 10 14 -12 10.90 1.79 12 14 -14 1.98 1.67 13 13 0 36.67 1.71 13 15 -11 22.24 1.94 15 15 -13 6.03 1.78 17 15 -14 1.68 1.66 24 14 -2 7.54 1.67 25 15 -5 26.24 1.60 4 12 -10 129.60 1.97 4 12 -4 118.60 1.89 5 11 -14 25.03 1.66 7 9 3 81.11 1.32 7 13 -12 11.16 1.76 7 13 -3 74.46 1.94 8 14 -9 11.58 1.99 8 14 -8 119.64 2.30 8 14 -6 38.12 1.91 13 13 -17 2.04 1.61 15 15 -4 3.37 1.86 18 12 2 41.16 1.71 18 14 -1 110.92 1.99 20 16 -11 3.92 1.57 20 16 -10 12.76 1.60 20 16 -8 1.56 1.72 22 16 -10 0.99 1.46 1 9 -12 25.42 1.31 5 13 -7 80.98 2.06 8 14 -5 78.39 2.01 9 11 2 32.05 1.45 10 12 1 2.52 1.40 10 14 -3 4.71 1.84 11 13 -16 11.90 1.74 11 15 -9 21.47 1.95 11 15 -8 1.03 1.76 11 15 -7 0.68 1.78 14 12 2 42.60 1.70 17 15 -3 13.14 1.79 18 16 -11 -2.28 1.67 18 16 -10 -1.40 1.51 19 15 -3 6.47 1.61 21 15 -3 4.59 1.82 3 9 1 74.49 1.25 3 11 -2 127.11 1.70 4 12 -11 6.17 1.66 5 11 0 91.17 1.58 5 13 -9 68.53 2.01 6 12 -1 165.92 1.89 11 13 0 9.74 1.66 11 15 -10 23.60 1.96 11 15 -6 8.87 1.81 14 14 -16 12.99 1.72 14 14 -1 98.30 2.02 15 13 1 22.43 1.86 15 15 -14 8.56 1.67 16 16 -10 6.61 1.83 16 16 -9 2.92 1.58 17 13 1 40.00 1.59 17 15 -15 18.73 1.52 -1 9 -7 17.04 1.23 -1 9 -6 32.68 1.16 0 10 -7 -2.23 1.17 0 10 -6 46.57 1.35 2 10 -1 112.94 1.50 5 13 -10 260.04 2.70 6 12 -14 16.65 1.81 7 13 -13 113.42 2.00 7 13 -2 23.14 1.77 8 14 -11 6.81 1.77 8 14 -4 31.55 1.88 9 9 4 531.29 2.05 9 13 -15 2.94 1.77 12 12 2 23.99 1.68 12 14 -15 13.04 1.74 13 15 -13 20.15 1.73 16 16 -11 18.79 1.68 16 16 -7 1.60 1.63 18 16 -12 7.33 1.65 18 16 -6 18.84 1.75 23 15 -3 9.73 1.59 -1 9 -8 292.82 1.88 0 10 -8 54.78 1.32 1 11 -7 132.05 1.74 4 10 1 97.13 1.42 5 13 -4 8.88 1.72 8 10 3 18.66 1.13 10 14 -14 1.27 1.93 10 14 -2 193.24 2.39 11 11 3 177.46 1.80 12 10 4 39.98 1.26 13 13 1 35.25 1.58 13 15 -3 6.69 1.90 14 16 -8 4.80 1.67 16 16 -6 23.35 1.76 17 15 -2 10.60 1.94 19 15 -2 1.14 1.87 -2 8 -7 62.64 1.16 -2 8 -6 22.15 1.02 -1 9 -4 274.76 1.74 0 10 -9 54.04 1.52 0 10 -4 47.74 1.35 1 11 -8 22.38 1.41 1 11 -5 5.87 1.38 3 11 -1 135.54 1.68 4 12 -12 6.49 1.54 5 13 -11 139.81 2.30 6 14 -7 139.43 2.55 8 12 1 87.59 1.67 8 14 -12 5.12 1.68 8 14 -3 75.23 1.99 9 15 -9 22.69 2.27 9 15 -8 42.57 2.01 9 15 -7 8.99 1.78 11 15 -12 0.29 1.69 11 15 -4 168.27 2.34 13 15 -14 13.01 1.69 14 16 -10 -0.58 1.65 14 16 -7 4.53 1.68 15 15 -2 2.30 2.05 16 14 0 41.06 1.73 16 16 -12 11.17 1.71 16 16 -5 7.92 2.08 20 14 0 13.47 1.65 1 11 -9 104.08 1.64 1 11 -4 8.08 1.36 2 12 -8 86.60 2.05 2 12 -6 82.30 1.82 3 11 -13 6.77 1.57 6 14 -6 60.95 1.96 7 13 -14 34.36 1.93 7 13 -1 21.55 1.73 9 15 -6 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1.75 19 17 -9 4.91 1.41 19 17 -8 3.17 1.57 0 10 -11 23.03 1.42 0 10 -2 36.37 1.22 1 11 -11 316.81 2.32 2 12 -3 195.08 1.93 3 13 -9 22.92 1.68 3 13 -5 30.26 1.77 6 14 -3 24.21 1.79 7 15 -8 103.79 2.18 7 15 -7 7.30 1.81 9 13 1 16.28 1.56 9 15 -12 13.87 1.63 11 15 -14 -2.10 1.67 11 15 -2 36.94 1.97 12 16 -5 14.23 1.73 13 11 4 10.11 1.31 16 14 1 25.16 1.75 17 17 -10 1.28 1.54 17 17 -9 3.46 1.54 17 17 -8 0.86 1.51 18 14 1 24.27 1.74 19 17 -7 11.82 1.58 20 16 -3 10.17 1.55 -2 8 -10 75.80 1.17 1 11 -2 100.40 1.51 3 13 -10 39.75 1.88 3 13 -4 9.95 1.69 5 13 -13 3.18 1.52 6 14 -12 9.65 1.92 7 13 -15 22.27 1.67 7 15 -6 77.27 1.99 8 14 -14 10.99 1.61 8 14 -1 65.34 1.94 9 15 -3 79.55 2.02 10 16 -8 19.98 1.73 10 16 -7 524.63 3.19 12 16 -4 24.08 1.85 13 15 -1 18.57 1.75 17 17 -11 12.94 1.67 1 9 1 187.49 1.47 4 12 0 96.66 1.67 4 14 -7 68.50 2.01 4 14 -6 2.23 1.79 5 13 -1 30.58 1.68 7 15 -10 12.27 1.83 7 15 -5 37.35 1.84 8 10 4 5.95 1.18 10 16 -10 3.20 1.79 11 11 4 95.22 1.46 11 13 2 19.16 1.71 14 16 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16 -13 5.09 1.53 11 15 -16 8.53 1.43 11 17 -10 -3.04 1.85 11 17 -9 5.95 1.59 11 17 -6 6.32 1.59 12 12 4 95.54 1.60 12 14 2 19.71 1.81 13 17 -12 8.80 1.62 13 17 -4 10.10 1.95 14 16 -1 3.95 1.56 15 15 1 16.78 1.72 17 17 -3 42.69 1.81 19 17 -3 12.91 1.60 20 16 -1 25.31 1.47 1 13 -9 36.26 1.58 1 13 -4 2.73 1.61 2 12 0 15.21 1.42 4 14 -12 26.70 1.80 5 11 3 44.76 1.23 6 14 0 35.17 2.08 7 9 5 26.32 0.97 7 15 -13 21.65 1.68 8 16 -11 4.59 1.57 10 16 -2 6.45 1.76 11 13 3 144.14 1.77 11 17 -5 4.75 1.59 -3 9 -9 99.01 1.29 -2 10 -10 208.90 1.72 -1 11 -2 128.59 1.59 1 13 -3 55.21 1.73 2 14 -6 44.15 1.88 3 13 -13 46.37 1.83 5 15 -11 1.74 1.81 5 15 -3 83.98 1.91 7 13 2 78.38 1.65 7 15 -1 16.18 2.12 8 16 -3 21.90 1.72 9 15 -15 1.93 1.38 13 15 1 21.56 1.58 16 18 -9 -1.63 1.35 16 18 -8 -0.52 1.40 16 18 -7 -3.79 1.46 21 17 -3 14.01 1.33 -4 8 -6 10.91 0.95 2 14 -4 20.20 1.76 4 14 -1 222.98 2.25 6 16 -8 1.77 1.79 6 16 -7 8.48 1.76 7 11 4 82.85 1.29 8 10 5 3.64 1.02 8 16 -12 -1.12 1.53 9 17 -7 -0.66 1.55 10 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85.52 1.51 1 11 2 115.76 1.42 4 12 3 115.57 1.71 4 16 -6 0.59 1.73 4 16 -5 15.74 1.67 6 10 5 86.73 1.15 6 16 -12 6.18 1.57 6 16 -2 -1.51 1.61 7 17 -5 14.96 1.63 8 16 -14 4.48 1.43 10 14 3 55.54 1.57 10 18 -8 4.25 1.64 10 18 -7 8.50 1.67 13 17 -1 0.55 1.46 14 16 1 4.19 1.42 16 18 -3 1.48 1.55 -4 10 -7 14.88 1.25 -4 10 -6 114.75 1.34 -4 10 -5 2.96 1.01 -3 11 -8 48.30 1.35 -2 12 -3 122.38 1.69 0 14 -8 15.65 1.89 0 14 -7 77.38 1.86 1 13 0 3.84 1.61 2 12 2 86.14 1.54 2 14 -12 108.21 1.93 3 15 -11 8.85 1.52 3 15 -2 48.28 1.74 4 16 -9 9.27 1.63 4 16 -4 6.65 1.64 6 12 4 17.53 1.34 7 17 -10 2.56 1.51 7 17 -4 8.97 1.62 9 13 4 13.60 1.48 10 18 -9 1.62 1.62 12 16 1 11.76 1.46 12 18 -4 10.82 1.54 -1 9 2 98.14 1.27 -1 13 -9 20.19 1.54 -1 13 -3 43.56 1.64 0 14 -4 0.98 1.66 4 14 1 36.15 1.71 4 16 -10 35.94 1.86 5 15 0 7.08 1.69 7 17 -11 4.04 1.60 9 15 2 55.43 1.90 9 17 -13 32.64 1.56 10 12 5 38.01 1.35 11 17 -1 9.19 1.67 -4 10 -3 176.55 1.48 -3 9 0 540.84 2.04 -3 11 -2 48.01 1.33 0 14 -9 56.56 1.72 0 14 -3 71.49 1.83 1 15 -6 75.71 1.98 1 15 -5 57.26 1.89 5 13 3 25.21 1.41 5 15 -14 -2.42 1.53 6 16 -13 12.94 1.63 6 16 -1 10.48 1.71 7 17 -3 1.35 1.57 8 14 3 30.43 1.53 10 18 -4 4.36 1.68 12 18 -3 28.41 1.62 -5 9 -6 176.18 1.46 -2 12 -10 36.93 1.41 -1 11 1 8.52 1.13 -1 13 -10 28.75 1.49 0 12 1 87.48 1.55 1 15 -4 115.41 1.98 2 14 0 52.01 1.76 3 15 -12 13.32 1.55 3 15 -1 19.90 1.69 4 16 -11 14.45 1.75 5 17 -7 35.28 1.73 5 17 -6 14.24 1.59 8 18 -8 37.64 1.81 8 18 -7 13.28 1.68 10 18 -11 21.01 1.43 13 15 3 33.33 1.58 13 17 0 2.10 1.36 14 18 -2 -1.35 1.55 16 18 -2 4.18 1.36 18 18 -2 0.61 1.27 -4 10 -9 9.64 1.15 -3 11 -10 7.15 1.31 -2 10 1 111.68 1.30 -2 12 -1 322.40 2.03 0 14 -10 122.76 1.83 0 14 -2 9.97 1.59 1 13 1 64.38 1.64 1 15 -9 29.00 1.61 2 10 4 23.99 1.02 2 14 -13 72.03 1.59 4 16 -2 12.09 1.64 5 17 -9 -0.99 1.58 7 13 4 23.47 1.40 7 17 -12 3.95 1.47 8 12 5 1.87 1.25 8 18 -6 6.87 1.45 8 18 -5 23.59 1.80 10 18 -3 22.02 1.88 11 17 0 9.32 1.77 12 14 4 8.30 1.28 13 19 -7 -2.29 1.30 16 16 2 15.94 1.49 -3 11 -1 120.11 1.51 -1 13 -11 34.52 1.61 -1 13 -1 60.98 1.64 0 10 3 107.34 1.27 1 9 4 281.80 1.50 1 15 -3 103.54 1.91 2 16 -6 -3.56 1.67 2 16 -5 29.77 1.78 3 9 5 48.60 0.97 5 17 -10 2.35 1.60 5 17 -4 2.61 1.57 6 16 0 -3.22 1.69 7 15 2 16.59 1.57 8 16 1 4.84 1.59 8 18 -10 7.05 1.64 11 15 3 54.08 1.54 12 16 2 6.93 1.64 0 14 -11 89.69 1.82 1 15 -10 62.24 1.71 1 15 -2 84.44 1.82 2 14 1 5.40 1.90 2 16 -8 6.68 1.65 3 15 -13 18.98 1.57 3 15 0 39.05 1.75 4 12 4 187.42 1.64 4 16 -12 2.07 1.62 4 16 -1 43.49 2.05 5 11 5 101.08 1.29 5 17 -3 7.99 1.59 6 14 3 188.92 1.91 6 16 -14 -0.75 1.38 8 18 -4 25.13 1.55 11 13 5 203.67 1.84 11 19 -8 5.02 1.41 11 19 -7 4.72 1.46 16 18 -1 20.68 1.45 -1 9 3 341.19 1.66 -1 11 2 100.45 1.42 0 12 2 21.18 1.43 0 14 -1 72.09 1.83 2 16 -9 -2.01 1.46 8 18 -11 7.04 1.45 9 15 3 49.88 1.61 9 17 0 3.82 1.62 10 18 -2 -1.31 1.54 11 19 -6 8.32 1.39 13 17 1 5.53 1.58 14 18 -1 10.13 1.43 17 17 1 10.33 1.37 -4 12 -6 81.15 1.53 -3 11 0 114.83 1.48 -3 13 -7 118.25 1.87 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34.04 1.25 24 8 -1 25.05 1.29 26 10 -13 32.68 1.14 27 3 3 80.06 1.26 28 10 -11 0.06 1.11 28 10 -10 17.43 1.32 33 7 -4 48.72 1.33 34 4 -1 18.21 1.17 36 6 -5 12.17 1.17 12 6 2 69.61 0.96 12 8 -1 85.38 1.01 17 9 -2 8.21 1.09 18 8 0 43.01 1.16 19 9 -2 14.19 1.17 20 4 4 169.68 1.30 21 9 -2 21.96 1.21 22 10 -5 29.87 1.30 25 9 -3 46.92 1.34 27 9 -4 27.44 1.28 28 10 -12 28.77 1.20 29 5 1 6.55 1.09 31 5 0 23.27 1.13 33 5 -1 9.32 1.21 34 8 -7 4.20 1.05 11 9 -4 175.91 1.19 13 7 1 39.67 0.92 15 9 -2 40.38 1.00 16 8 0 74.75 1.15 16 10 -5 82.75 1.23 20 8 0 99.36 1.38 23 5 3 12.87 1.17 23 7 1 27.85 1.23 26 2 4 53.46 1.03 28 10 -13 1.04 1.01 29 7 -1 11.65 1.24 29 9 -5 22.93 1.18 33 9 -11 2.49 0.98 37 3 -2 26.32 1.04 37 5 -4 10.50 0.94 9 9 -7 63.41 0.77 14 8 0 54.65 1.00 14 10 -6 107.39 1.14 15 3 5 110.79 0.96 20 10 -4 39.80 1.28 22 4 4 73.91 1.21 22 8 0 1.07 1.14 23 9 -2 23.80 1.17 24 6 2 11.29 1.10 25 3 4 58.39 1.12 26 8 -1 153.90 1.63 30 8 -3 26.22 1.16 31 9 -6 23.39 1.09 33 9 -9 18.13 1.11 35 5 -2 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9.53 1.75 27 7 -8 51.93 2.01 28 6 -3 1.23 2.13 30 6 -13 13.08 1.82 30 6 -5 4.28 1.81 32 2 1 3.49 1.69 33 5 -5 59.63 2.00 35 1 0 2.01 1.72 36 0 0 2.96 1.61 37 3 -5 3.49 1.58 13 7 -7 17.71 1.19 13 7 -6 107.23 1.51 17 5 2 70.82 1.60 17 7 -3 4.89 1.34 19 5 2 93.08 1.78 20 6 0 5.00 1.60 21 7 -3 41.12 1.89 22 2 5 8.24 1.64 25 7 -12 7.78 1.78 27 7 -11 9.04 1.92 30 4 0 2.34 1.89 32 6 -10 15.03 1.83 32 6 -9 3.49 1.73 33 5 -14 3.32 1.54 35 5 -10 4.28 1.62 36 4 -6 9.18 1.67 38 2 -4 19.92 1.81 12 6 -1 144.33 1.57 13 7 -8 123.11 1.36 13 7 -5 290.02 1.85 15 5 2 175.94 1.70 15 7 -3 30.22 1.38 21 1 6 2.86 1.36 22 6 0 45.51 1.87 23 3 4 75.93 1.77 23 7 -3 25.45 1.89 25 7 -4 34.71 1.99 26 2 4 54.97 1.85 29 3 2 104.59 2.44 30 0 4 12.65 1.83 31 3 1 10.39 2.18 32 0 3 24.20 1.79 33 -1 3 32.80 1.75 34 2 0 13.18 1.67 35 5 -8 16.11 1.79 13 7 -4 23.49 1.29 14 6 0 19.42 1.29 17 7 -2 36.10 1.46 19 7 -2 8.32 1.59 26 6 -1 60.80 2.00 29 7 -10 0.93 1.98 29 7 -9 0.46 1.67 29 7 -8 60.48 2.07 31 1 3 6.54 1.86 31 5 -2 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173.52 1.54 17 5 3 123.05 1.70 17 7 -1 76.25 1.71 18 8 -9 16.75 1.44 19 5 3 118.63 1.84 20 2 6 22.55 1.43 20 8 -10 54.34 1.66 20 8 -5 48.27 1.79 21 3 5 91.97 1.65 22 8 -10 63.67 1.87 24 8 -10 32.40 1.86 24 8 -6 81.38 2.11 25 7 -2 85.95 2.05 26 6 0 27.71 1.90 27 7 -3 8.10 1.80 28 6 -1 117.76 2.23 31 7 -10 3.98 1.88 31 7 -8 1.26 1.73 32 6 -4 48.57 1.90 34 2 1 11.96 1.65 34 6 -11 19.00 1.66 34 6 -7 7.04 1.66 13 7 -2 456.40 2.22 14 6 1 138.99 1.58 15 7 -1 64.51 1.44 16 8 -7 84.91 1.60 16 8 -6 20.44 1.36 22 4 4 75.33 1.77 26 4 3 41.98 1.87 26 8 -9 33.93 2.00 26 8 -7 4.13 1.76 29 3 3 5.07 1.85 30 6 -2 30.88 1.87 31 7 -11 5.44 1.81 34 6 -12 5.87 1.58 35 5 -4 0.53 1.72 16 8 -8 22.51 1.34 16 8 -5 14.34 1.28 18 8 -10 29.23 1.35 22 8 -11 37.34 1.68 23 3 5 58.80 1.88 24 8 -11 47.17 1.91 26 8 -10 54.15 1.80 32 6 -3 7.57 1.97 34 4 -1 18.04 1.74 36 2 0 16.01 1.65 37 5 -7 2.60 1.58 13 5 3 47.36 1.34 15 1 7 112.79 1.27 16 8 -4 116.53 1.75 17 7 0 214.70 2.04 18 6 2 121.97 1.81 19 1 7 2.03 1.22 19 7 0 27.52 1.61 20 6 2 17.13 1.63 20 8 -3 22.03 1.69 21 7 0 43.25 1.74 22 2 6 51.26 1.47 24 4 4 110.15 2.19 24 8 -4 70.23 2.07 25 7 -1 59.14 1.92 27 3 4 26.18 1.71 27 7 -2 150.44 2.31 29 5 1 4.96 1.86 29 7 -3 1.93 1.74 31 1 4 35.62 1.76 31 5 0 22.61 2.11 31 7 -12 14.87 1.55 31 7 -5 16.39 1.81 32 0 4 -3.42 1.60 34 6 -5 20.80 1.60 11 7 -3 41.99 1.20 12 6 1 13.93 1.21 13 7 -1 50.11 1.25 16 8 -9 46.54 1.19 18 8 -3 121.99 1.89 22 6 2 15.55 1.72 22 8 -3 214.13 2.43 26 6 1 161.09 2.63 26 8 -11 12.93 1.63 28 6 0 22.67 1.85 28 8 -10 32.78 1.94 28 8 -9 4.18 1.66 30 6 -1 55.53 1.93 32 4 1 6.85 2.07 35 3 0 43.88 1.78 37 5 -6 7.07 1.45 14 8 -6 323.34 2.04 15 7 0 37.02 1.32 18 4 5 27.24 1.52 21 1 7 18.80 1.36 26 8 -4 91.80 2.15 28 4 3 23.41 1.74 29 1 5 22.43 1.59 30 2 4 1.40 1.72 31 7 -4 40.39 1.82 32 2 3 22.74 1.71 33 7 -10 0.64 1.51 33 7 -8 35.09 1.81 34 2 2 8.36 1.69 34 6 -4 2.86 1.49 35 1 2 33.09 1.55 36 4 -2 3.89 1.56 36 6 -9 -4.25 1.48 14 6 2 36.11 1.24 14 8 -8 152.62 1.51 14 8 -5 2.45 1.07 17 3 6 38.76 1.24 18 8 -2 206.78 2.10 19 3 6 11.39 1.37 20 4 5 36.28 1.45 20 8 -2 13.72 1.66 22 8 -2 96.06 2.03 25 3 5 118.48 1.94 28 8 -11 29.68 1.65 33 7 -11 21.15 1.58 36 6 -7 17.15 1.63 37 5 -5 10.09 1.43 15 3 6 165.64 1.47 24 8 -2 138.89 2.20 26 8 -3 23.46 1.82 27 1 6 47.47 1.73 28 2 5 61.81 1.65 30 8 -10 35.88 1.94 30 8 -9 64.10 1.82 30 8 -8 8.53 1.60 30 8 -7 36.79 1.86 31 3 3 24.20 1.65 31 7 -3 6.52 1.92 33 3 2 38.54 1.71 36 6 -6 18.32 1.71 37 3 -1 1.57 1.39 13 7 0 10.09 1.19 14 4 5 46.65 1.12 16 8 -2 22.55 1.41 18 6 3 15.32 1.42 20 6 3 2.69 1.80 20 8 -1 13.33 1.97 21 3 6 3.06 1.30 22 4 5 7.96 1.43 28 8 -12 11.07 1.60 30 6 0 36.52 1.87 37 5 -4 10.62 1.43 11 7 -1 35.43 1.12 16 2 7 11.79 1.07 16 6 3 76.17 1.52 18 2 7 8.68 1.01 18 8 -1 112.02 1.84 21 9 -8 38.36 1.75 22 8 -1 44.64 1.78 23 5 4 36.72 1.70 23 7 1 27.84 1.74 23 9 -8 86.78 1.87 23 9 -7 68.61 1.78 23 9 -6 3.63 1.60 26 6 2 77.58 2.02 26 8 -2 6.20 1.98 27 5 3 30.40 1.82 27 7 0 20.22 2.00 29 7 -1 12.69 1.69 30 8 -11 11.79 1.50 30 8 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7 0 102.38 1.31 12 8 -8 71.97 1.08 12 8 -3 51.11 1.19 17 5 5 2.31 1.18 17 9 -8 56.99 1.50 17 9 -4 43.26 1.47 18 4 6 9.42 1.13 19 9 -3 54.36 1.76 21 9 -3 10.88 1.66 23 7 2 5.56 1.64 25 3 6 31.79 1.69 25 9 -4 5.08 1.75 26 4 5 48.55 1.81 27 9 -10 7.14 1.62 29 5 3 55.03 2.05 29 7 0 42.35 1.75 31 3 4 10.45 1.64 31 5 2 38.89 1.73 31 7 -1 39.65 1.93 32 8 -11 -1.58 1.34 32 8 -5 45.69 2.01 33 3 3 4.70 1.49 36 2 2 18.20 1.38 36 4 0 21.96 1.52 15 7 2 107.31 1.56 16 8 0 74.32 1.57 18 6 4 -1.66 1.38 20 4 6 4.61 1.21 29 9 -8 31.52 1.78 29 9 -7 20.44 1.87 34 6 -1 2.34 1.71 36 6 -3 28.57 1.51 37 5 -2 0.13 1.35 11 5 4 119.94 1.32 15 9 -6 76.62 1.47 15 9 -5 149.72 1.66 16 6 4 25.21 1.30 17 3 7 63.62 1.35 17 9 -9 85.20 1.34 19 3 7 81.53 1.51 21 9 -2 30.02 1.71 22 4 6 55.87 1.54 23 5 5 37.71 1.80 24 2 7 31.10 1.30 25 7 2 9.24 1.67 25 9 -3 47.52 1.86 27 5 4 4.05 1.51 27 9 -11 105.15 1.87 28 8 -1 33.68 1.72 29 9 -9 8.77 1.56 32 4 3 2.24 1.52 32 8 -12 18.70 1.31 32 8 -4 8.07 1.44 33 7 -2 3.54 1.39 35 7 -4 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52.18 1.34 17 5 6 13.63 1.29 18 8 2 81.81 1.68 19 5 6 16.49 1.26 20 6 5 40.16 1.53 20 8 2 38.39 1.63 20 10 -6 23.40 1.42 22 8 2 15.88 1.55 22 10 -8 38.81 1.47 22 10 -5 29.72 1.59 24 10 -5 46.45 1.73 25 7 3 49.65 1.79 25 9 -1 3.16 1.54 26 6 4 34.82 1.65 26 10 -7 25.70 1.75 29 9 -3 6.98 1.48 31 3 5 5.09 1.33 31 9 -5 16.60 1.64 33 3 4 11.40 1.30 35 3 3 12.05 1.29 13 9 -7 4.78 0.96 13 9 -4 5.48 1.00 18 4 7 10.48 1.26 19 9 0 88.88 1.75 21 5 6 76.57 1.53 22 6 5 9.18 1.44 22 10 -9 13.47 1.54 24 10 -9 57.36 1.52 26 4 6 22.80 1.40 26 10 -8 5.16 1.41 26 10 -6 19.63 1.54 27 5 5 78.83 1.86 29 7 2 4.65 1.86 31 7 1 23.16 1.56 31 9 -4 10.94 1.49 35 7 -2 10.07 1.35 11 7 2 241.66 1.59 13 7 3 52.24 1.18 13 9 -3 57.39 1.22 14 2 8 25.31 0.91 15 5 6 30.97 1.10 15 9 -1 13.75 1.26 16 4 7 10.84 1.11 16 8 2 94.45 1.55 17 7 4 27.54 1.35 17 9 0 3.75 1.37 18 10 -7 8.28 1.44 18 10 -5 24.94 1.37 19 7 4 16.31 1.44 20 10 -9 11.38 1.33 21 7 4 79.24 1.76 22 10 -3 164.72 2.14 23 5 6 76.70 1.84 24 8 2 22.82 1.60 25 3 7 8.57 1.22 26 10 -9 45.84 1.59 27 9 -1 21.73 1.57 28 8 1 97.20 2.06 28 10 -8 8.74 1.67 28 10 -7 15.24 1.62 29 3 6 50.89 1.56 30 6 3 21.49 1.51 30 8 0 1.65 1.39 33 7 0 7.20 1.38 33 9 -9 18.49 1.42 33 9 -8 10.35 1.31 33 9 -7 5.45 1.40 34 4 3 11.38 1.32 34 8 -3 7.94 1.41 13 9 -8 9.51 0.95 18 10 -8 5.26 1.29 18 10 -4 15.75 1.38 22 4 7 44.36 1.36 24 10 -10 34.70 1.41 28 10 -9 0.15 1.48 31 9 -3 4.47 1.33 32 8 -1 1.58 1.29 9 7 1 332.64 1.69 10 8 -1 44.70 1.02 12 8 1 147.25 1.41 14 4 7 100.13 1.26 14 8 2 33.63 1.27 15 7 4 8.74 1.17 20 8 3 119.53 1.83 20 10 -2 2.97 1.79 21 9 1 97.92 1.80 22 10 -2 93.35 1.87 26 8 2 59.63 1.72 31 5 4 32.23 1.46 33 9 -5 44.95 1.61 35 7 -1 2.95 1.35 13 5 6 19.38 0.97 15 9 0 10.11 1.27 16 10 -6 17.70 1.19 16 10 -5 79.14 1.38 16 10 -4 19.77 1.42 18 8 3 179.50 1.90 18 10 -9 3.28 1.17 21 3 8 64.04 1.38 22 8 3 73.02 1.73 23 9 1 132.99 1.90 24 4 7 51.12 1.59 24 10 -2 40.35 1.68 25 5 6 10.73 1.36 28 10 -10 18.66 1.37 28 10 -4 18.37 1.57 29 9 -1 47.76 1.58 30 10 -7 3.17 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-14 -12 2.89 1.13 7 -11 -12 0.61 1.11 8 -12 -11 7.36 1.11 11 -13 -6 157.30 1.70 -4 -12 -16 7.64 1.14 -4 -10 -16 18.02 1.20 7 -13 -12 3.64 1.14 7 -7 -11 87.05 1.21 8 -6 -9 217.07 1.37 9 -13 -10 103.93 1.57 9 -9 -10 2.24 1.00 10 -8 -8 119.08 1.22 11 -13 -1 10.20 0.88 -5 -13 -16 5.79 1.02 0 -14 -15 20.60 1.18 0 -8 -15 25.43 1.06 1 -13 -15 33.97 1.29 1 -9 -15 28.10 1.20 6 -16 -11 2.83 1.06 6 -12 -13 75.41 1.49 7 -17 -9 5.48 1.21 7 -15 -11 7.99 1.15 8 -18 -4 29.09 1.17 8 -18 -3 12.76 1.10 8 -16 -9 6.05 1.22 8 -8 -11 24.94 1.08 9 -17 -4 0.42 1.04 9 -17 -3 28.18 1.13 9 -15 -9 13.29 1.28 9 -7 -9 78.12 1.08 10 -16 -4 5.26 1.15 10 -16 -3 0.64 1.14 11 -13 -7 25.91 1.23 11 -11 -8 73.89 1.53 11 -9 -7 140.22 1.33 -3 -13 -16 9.10 1.22 -2 -12 -16 9.55 1.26 -1 -15 -15 1.32 1.17 -1 -7 -15 23.88 0.95 2 -12 -15 8.97 1.20 2 -10 -15 17.66 1.18 3 -19 -10 6.74 1.05 5 -19 -8 12.60 1.08 8 -18 -5 40.85 1.26 8 -14 -11 1.58 1.13 9 -17 -6 9.51 1.30 9 -11 -11 41.85 1.31 10 -16 -5 0.22 1.03 10 -16 -2 4.08 1.06 12 -12 -4 156.34 1.57 12 -10 -4 25.50 0.99 -6 -14 -16 5.26 0.96 -1 -5 -14 31.72 0.91 3 -15 -14 -0.83 1.36 4 -18 -11 0.74 1.02 4 -14 -14 30.96 1.54 4 -8 -14 167.62 1.75 4 -4 -11 70.04 0.98 7 -19 -5 4.18 1.12 7 -19 -4 1.79 1.08 8 -12 -12 15.90 1.24 8 -10 -12 36.28 1.31 9 -13 -11 10.48 1.21 9 -9 -11 72.58 1.43 10 -16 -6 41.53 1.25 10 -14 -9 51.13 1.45 10 -12 -10 15.96 1.22 10 -10 -10 26.48 1.20 10 -6 -6 104.28 1.06 11 -15 -5 31.58 1.40 11 -15 -4 248.18 1.88 11 -15 -3 111.80 1.54 11 -9 -8 9.89 1.00 12 -12 -5 17.27 1.02 12 -10 -5 8.75 0.88 12 -10 -3 15.59 0.82 -4 -14 -16 14.63 1.12 0 -4 -13 5.83 0.74 2 -16 -14 -0.02 1.28 3 -11 -15 14.74 1.26 4 -16 -13 2.05 1.05 5 -13 -14 23.51 1.36 6 -14 -13 32.23 1.35 7 -17 -10 4.25 1.16 8 -16 -10 6.12 1.20 8 -6 -10 49.33 1.01 9 -17 -7 -0.23 1.04 10 -16 -7 2.67 1.31 11 -15 -6 6.55 1.26 11 -15 -2 50.72 1.33 11 -11 -9 66.81 1.41 12 -12 -6 86.17 1.37 12 -12 -2 58.81 1.02 12 -10 -6 30.15 1.07 -2 -14 -16 6.05 1.23 -1 -13 -16 28.81 1.34 0 -12 -16 6.28 1.17 0 -10 -16 24.25 1.36 2 -6 -14 97.42 1.25 6 -16 -12 0.79 1.11 7 -15 -12 14.06 1.22 7 -13 -13 92.63 1.64 7 -9 -13 6.22 1.21 7 -7 -12 23.54 1.09 7 -5 -10 168.11 1.29 10 -6 -7 57.74 0.98 11 -15 -7 -1.22 1.37 11 -13 -9 157.37 1.85 12 -12 -7 17.74 1.23 1 -17 -14 0.24 1.16 1 -11 -16 18.20 1.47 1 -7 -15 43.83 1.15 4 -10 -15 16.70 1.49 5 -17 -12 6.44 1.11 6 -12 -14 9.92 1.33 8 -8 -12 116.24 1.52 9 -17 -8 16.29 1.22 9 -11 -12 101.96 1.62 10 -16 -8 15.04 1.28 10 -14 -10 2.35 1.27 10 -12 -11 0.83 1.18 10 -10 -11 4.49 1.16 10 -8 -10 59.36 1.25 11 -9 -9 27.50 1.19 11 -7 -7 186.14 1.46 12 -14 -5 2.23 1.13 12 -14 -4 61.95 1.27 12 -14 -3 70.74 1.42 4 -18 -12 12.09 1.18 7 -17 -11 -0.99 1.41 8 -18 -8 37.93 1.35 8 -16 -11 2.76 1.16 8 -12 -13 47.73 1.47 8 -10 -13 123.56 1.73 9 -15 -11 -4.09 1.42 9 -13 -12 3.40 1.28 10 -6 -8 18.89 0.89 11 -11 -10 17.66 1.31 12 -14 -6 87.34 1.50 12 -8 -5 26.69 0.92 12 -8 -4 15.16 0.80 12 -8 -3 35.31 0.94 0 -14 -16 17.87 1.30 0 -6 -15 11.22 1.05 1 -13 -16 20.59 1.24 1 -9 -16 40.93 1.45 1 -5 -14 33.99 0.95 2 -12 -16 13.90 1.48 7 -19 -8 4.93 1.16 8 -6 -11 15.02 1.01 9 -9 -12 31.30 1.36 9 -5 -8 42.19 1.00 12 -14 -7 37.39 1.38 13 -11 -5 38.01 1.29 13 -11 -4 7.64 1.09 -3 -11 -17 18.04 1.35 -1 -15 -16 4.21 1.16 2 -10 -16 34.96 1.38 3 -15 -15 -2.95 1.24 4 -16 -14 0.88 1.25 6 -18 -11 0.96 1.23 6 -16 -13 9.58 1.18 7 -15 -13 13.73 1.29 7 -11 -14 72.51 1.67 8 -18 -9 2.54 1.22 9 -7 -11 54.87 1.27 11 -9 -10 12.28 1.22 11 -7 -8 21.84 1.02 12 -10 -9 13.63 1.26 12 -8 -7 36.76 1.05 12 -8 -2 120.35 1.09 13 -11 -6 4.63 1.06 13 -11 -3 38.24 1.15 -2 -12 -17 31.38 1.41 2 -4 -13 116.88 1.24 3 -17 -14 7.66 1.26 4 -8 -15 11.83 1.17 4 -4 -12 130.77 1.21 5 -17 -13 3.55 1.18 5 -13 -15 11.72 1.45 5 -9 -15 46.29 1.64 7 -13 -14 25.29 1.41 8 -14 -13 6.66 1.32 9 -11 -13 58.84 1.56 10 -12 -12 8.36 1.33 10 -10 -12 84.04 1.61 10 -8 -11 20.29 1.23 10 -6 -9 1.23 0.95 11 -11 -11 78.34 1.62 13 -13 -4 8.74 1.08 13 -11 -7 3.07 1.20 -3 -13 -17 11.21 1.15 -1 -11 -17 25.00 1.40 -1 -7 -16 7.72 1.01 3 -13 -16 37.15 1.66 3 -7 -15 35.99 1.27 4 -6 -14 1.73 0.95 6 -6 -13 19.70 1.09 7 -19 -9 33.74 1.30 8 -8 -13 26.35 1.35 9 -15 -12 11.20 1.32 9 -13 -13 29.71 1.47 9 -5 -9 119.20 1.27 10 -18 -5 11.98 1.29 10 -18 -4 3.98 1.22 10 -16 -10 3.45 1.37 11 -17 -5 7.01 1.26 11 -17 -4 19.15 1.36 11 -13 -11 4.17 1.32 11 -7 -9 18.93 1.10 12 -12 -10 0.86 1.61 12 -8 -8 59.99 1.27 13 -13 -7 1.88 1.24 13 -13 -3 8.06 1.04 13 -11 -2 0.31 0.81 13 -9 -6 82.01 1.30 13 -9 -5 14.01 0.95 13 -9 -4 5.80 0.84 -1 -13 -17 5.29 1.38 3 -9 -16 20.66 1.50 8 -12 -14 26.28 1.50 8 -10 -14 7.98 1.42 10 -18 -6 -2.46 1.32 10 -14 -12 3.51 1.33 11 -17 -6 12.12 1.33 11 -15 -10 22.37 1.53 11 -9 -11 58.16 1.45 12 -16 -5 22.76 1.43 12 -16 -4 19.86 1.44 13 -13 -2 13.50 1.19 13 -9 -3 48.38 1.01 -2 -14 -17 8.05 1.25 0 -10 -17 28.59 1.54 4 -10 -16 4.58 1.32 5 -5 -13 3.96 0.93 7 -15 -14 1.14 1.46 8 -6 -12 27.72 1.20 8 -4 -9 26.24 0.98 9 -19 -6 0.84 1.17 9 -19 -5 5.16 1.07 9 -7 -12 41.02 1.33 10 -18 -7 4.34 1.37 12 -16 -6 15.33 1.28 12 -8 -9 50.35 1.34 13 -13 -8 43.58 1.59 1 -11 -17 5.59 1.35 1 -7 -16 42.08 1.41 4 -16 -15 -1.03 1.37 5 -15 -15 9.60 1.33 6 -14 -15 31.83 1.54 8 -14 -14 5.91 1.38 9 -19 -7 11.72 1.32 9 -17 -11 5.94 1.28 9 -5 -10 112.52 1.30 10 -16 -11 8.13 1.40 10 -12 -13 28.88 1.53 10 -10 -13 31.20 1.76 10 -6 -10 50.55 1.23 11 -11 -12 20.73 1.45 12 -16 -7 11.01 1.26 12 -14 -10 63.15 1.74 13 -15 -6 4.96 1.48 13 -15 -4 8.49 1.38 13 -9 -8 15.22 1.22 0 -14 -17 8.77 1.36 5 -11 -16 18.06 1.50 7 -13 -15 13.72 1.50 8 -18 -11 4.91 1.29 8 -16 -13 3.69 1.24 9 -15 -13 19.37 1.43 9 -11 -14 18.95 1.55 10 -18 -8 4.59 1.28 11 -15 -11 6.30 1.45 11 -13 -12 7.13 1.44 12 -16 -8 2.66 1.29 12 -10 -11 13.46 1.40 13 -15 -3 6.68 1.39 14 -12 -6 146.84 1.76 14 -12 -4 266.64 2.15 1 -9 -17 60.03 1.66 1 -3 -13 86.00 1.11 4 -4 -13 49.31 1.21 5 -7 -15 42.93 1.38 7 -7 -14 16.28 1.35 8 -4 -10 55.55 1.07 9 -19 -8 9.90 1.34 9 -13 -14 64.32 1.74 10 -14 -13 16.85 1.48 11 -9 -12 58.64 1.60 12 -6 -6 25.65 0.96 13 -9 -9 15.43 1.28 14 -12 -3 12.55 1.23 14 -10 -7 61.07 1.52 14 -10 -6 83.37 1.44 0 -8 -17 21.76 1.49 0 -6 -16 7.29 1.15 4 -6 -15 8.33 1.37 6 -6 -14 131.73 1.64 6 -4 -12 84.24 1.33 9 -9 -14 25.31 1.60 10 -16 -12 3.56 1.63 10 -6 -11 40.51 1.24 11 -11 -13 4.36 1.73 11 -7 -11 34.51 1.52 11 -5 -7 170.21 1.42 12 -16 -9 21.29 1.48 12 -14 -11 32.75 1.66 12 -6 -7 94.05 1.29 13 -9 -1 0.75 0.83 13 -7 -5 249.27 1.75 14 -14 -6 63.80 1.83 14 -12 -8 39.76 1.63 2 -14 -17 0.79 1.32 2 -4 -14 6.44 0.89 3 -13 -17 9.03 1.46 3 -7 -16 22.09 1.33 9 -17 -12 2.22 1.42 9 -7 -13 35.37 1.45 9 -5 -11 62.54 1.25 10 -12 -14 31.68 1.66 11 -15 -12 7.42 1.41 11 -13 -13 40.10 1.68 12 -10 -12 4.86 1.47 13 -15 -9 2.61 1.79 13 -9 -10 34.14 1.52 13 -7 -7 23.85 1.15 13 -7 -4 20.71 0.94 14 -14 -4 79.63 1.69 14 -12 -2 99.13 1.49 6 -16 -15 3.64 1.45 8 -14 -15 53.71 1.67 11 -17 -10 1.53 1.51 11 -5 -8 71.26 1.26 12 -8 -11 20.74 1.45 12 -6 -8 105.48 1.43 13 -13 -11 8.95 1.61 13 -11 -11 196.65 2.26 14 -14 -8 79.79 1.81 14 -10 -9 104.12 1.84 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 98261 _olex2_date_sample_data_collection 2019-08-16 _olex2_date_sample_submission 2019-07-08 _olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems' _olex2_exptl_crystal_mounting_method 'The crystal was mounted on a mylar loop in perfluoroether oil' _olex2_submission_original_sample_id HH_PlcyCage138RR_130K _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_hh_plcycage99_130k_0m _audit_block_doi 10.5517/ccdc.csd.cc2665qb _database_code_depnum_ccdc_archive 'CCDC 2031731' loop_ _citation_id _citation_doi _citation_year 1 10.26434/chemrxiv.12957314.v1 2020 loop_ _audit_author_name _audit_author_address 'Prescimone A.' ;University of Basel Switzerland ; _audit_update_record ; 2020-09-13 deposited with the CCDC. 2021-02-11 downloaded from the CCDC. ; _audit_creation_date 2019-08-14 _audit_creation_method ; Olex2 1.2 (compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number 2014/7 loop_ _audit_author_email alessandro.prescimone@unibas.ch _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C84 H78 N12 O12, 5(C6 H5 N O2), C0.6 H1.5 O0.3, 0.9(C H4 O)' _chemical_formula_sum 'C115.50 H108.10 N17 O23.20' _chemical_formula_weight 2105.48 _chemical_absolute_configuration ad _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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 5 _space_group_name_H-M_alt 'C 1 2 1' _space_group_name_Hall 'C 2y' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 31.8864(19) _cell_length_b 17.2148(10) _cell_length_c 20.9689(12) _cell_angle_alpha 90 _cell_angle_beta 102.403(3) _cell_angle_gamma 90 _cell_volume 11241.6(11) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9923 _cell_measurement_temperature 130 _cell_measurement_theta_max 70.319 _cell_measurement_theta_min 3.918 _shelx_estimated_absorpt_T_max 0.965 _shelx_estimated_absorpt_T_min 0.839 _exptl_absorpt_coefficient_mu 0.728 _exptl_absorpt_correction_T_max 0.7533 _exptl_absorpt_correction_T_min 0.6898 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0756 before and 0.0462 after correction. The Ratio of minimum to maximum transmission is 0.9157. The \l/2 correction factor is 0.0015. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.244 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description needle _exptl_crystal_F_000 4423 _exptl_crystal_recrystallization_method 'The material was recrystallised from a mixture of methanol and nitro-benzene by solvent layering' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_unetI/netI 0.0307 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.974 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 74017 _diffrn_reflns_point_group_measured_fraction_full 0.927 _diffrn_reflns_point_group_measured_fraction_max 0.897 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 70.336 _diffrn_reflns_theta_min 2.838 _diffrn_ambient_temperature 130 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.974 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f & \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_source ? _diffrn_standards_number 0 _reflns_Friedel_coverage 0.778 _reflns_Friedel_fraction_full 0.852 _reflns_Friedel_fraction_max 0.814 _reflns_number_gt 18073 _reflns_number_total 19234 _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 v8.34A (Bruker, 2013)' _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 1.318 _refine_diff_density_min -0.488 _refine_diff_density_rms 0.096 _refine_ls_abs_structure_details ; Flack x determined using 7307 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.14(5) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1472 _refine_ls_number_reflns 19234 _refine_ls_number_restraints 78 _refine_ls_R_factor_all 0.0746 _refine_ls_R_factor_gt 0.0713 _refine_ls_restrained_S_all 1.054 _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^)+(0.1665P)^2^+7.3061P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2088 _refine_ls_wR_factor_ref 0.2145 _refine_special_details 'there is a lot of solvent molecules in the structure. Many of them are not fully occupied and had to be restrained to be chemically reasonable.' _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances C120-C115 \\sim C116-C115 \\sim C116-C117 \\sim C118-C117 \\sim C118-C119 \\sim C120-C119 with sigma of 0.02 C95-C94 \\sim C95-C96 \\sim C93-C94 \\sim C92-C93 \\sim C91-C92 \\sim C91-C96 with sigma of 0.02 C126-C125 \\sim C125-C124 \\sim C123-C124 \\sim C123-C122 \\sim C121-C122 \\sim C126-C121 with sigma of 0.02 C102-C97 \\sim C102-C101 \\sim C100-C99 \\sim C98-C97 \\sim C98-C99 \\sim C100-C101 \\sim C100-C99 with sigma of 0.02 3. Restrained planarity C120, C115, C116, C117, C118, C119, N18 with sigma of 0.1 C93, C92, C91, C96, C95, C94, N14, O16, O15 with sigma of 0.1 C121, C126, C125, C124, C123, C122 with sigma of 0.1 N15, C97, C98, C99, C100, C101, C102 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints : with sigma of 0.1 and sigma for terminal atoms of 0.2 Uanis(O15) = Uanis(O16) = Uanis(N14) Uanis(C128) = Uanis(O29) Uanis(C97) = Uanis(C98) = Uanis(C99) = Uanis(C100) = Uanis(C101) = Uanis(C102) Uanis(C92) = Uanis(C93) = Uanis(C94) = Uanis(C95) = Uanis(C96) = Uanis(C91) Uanis(O17) = Uanis(N15) = Uanis(O18) Uanis(O16) = Uanis(N14) = Uanis(O15) 5. Others Fixed Sof: C122(0.5) H122(0.5) C124(0.5) H124(0.5) C121(0.5) C123(0.5) H123(0.5) N19(0.5) C125(0.5) H125(0.5) C126(0.5) H126(0.5) O22(0.5) O21(0.5) C93(0.5) H93(0.5) C95(0.5) H95(0.5) C92(0.5) H92(0.5) C91(0.5) O16(0.5) C94(0.5) H94(0.5) N14(0.5) C96(0.5) H96(0.5) O15(0.5) O28(0.3) H28(0.6) C129(0.6) H12C(0.3) H12D(0.3) H12E(0.3) C117(0.5) H117(0.5) C116(0.5) H116(0.5) C118(0.5) H118(0.5) N15(0.5) C115(0.5) O17(0.5) O18(0.5) C120(0.5) H120(0.5) C119(0.5) H119(0.5) O24(0.5) N18(0.5) O23(0.5) C97(0.5) C98(0.5) H98(0.5) C102(0.5) H102(0.5) C99(0.5) H99(0.5) C101(0.5) H101(0.5) C100(0.5) H100(0.5) O27(0.5) H27A(0.5) C127(0.5) H12F(0.5) H12G(0.5) H12H(0.5) O29(0.4) H29(0.4) C128(0.4) H12I(0.4) H12J(0.4) H12K(0.4) 6.a Riding coordinates: O28(H28), C129(H12C,H12D,H12E), O29(H29), C128(H12I,H12J,H12K) 6.b Ternary CH refined with riding coordinates: C57(H57), C27(H27), C42(H42), C11(H11), C58(H58), C41(H41), C26(H26), C10(H10), C79(H79), C63(H63), C80(H80), C64(H64) 6.c Secondary CH2 refined with riding coordinates: C59(H59A,H59B), C62(H62A,H62B), C29(H29A,H29B), C28(H28A,H28B), C14(H14A, H14B), C61(H61A,H61B), C30(H30A,H30B), C43(H43A,H43B), C44(H44A,H44B), C15(H15A,H15B), C45(H45A,H45B), C13(H13A,H13B), C12(H12A,H12B), C60(H60A,H60B), C31(H31A,H31B), C81(H81A,H81B), C46(H46A,H46B), C84(H84A,H84B), C66(H66A, H66B), C83(H83A,H83B), C65(H65A,H65B), C67(H67A,H67B), C82(H82A,H82B), C68(H68A,H68B) 6.d Aromatic/amide H refined with riding coordinates: C5(H5), C34(H34), C49(H49), C53(H53), C39(H39), C36(H36), C40(H40), C1(H1), C32(H32), C8(H8), C37(H37), C3(H3), C20(H20), C6(H6), C9(H9), C25(H25), C110(H110), C114(H114), C112(H112), C113(H113), C78(H78), C73(H73), C111(H111), C104(H104), C105(H105), C122(H122), C86(H86), C106(H106), C88(H88), C108(H108), C90(H90), C124(H124), C123(H123), C125(H125), C89(H89), C126(H126), C107(H107), C87(H87), C93(H93), C95(H95), C92(H92), C94(H94), C96(H96), C117(H117), C116(H116), C118(H118), C120(H120), C119(H119), C98(H98), C102(H102), C99(H99), C101(H101), C100(H100) 6.e Idealised Me refined as rotating group: C127(H12F,H12G,H12H) 6.f Idealised tetrahedral OH refined as rotating group: O27(H27A) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O5 O 0.44083(11) 0.31925(19) 1.04023(16) 0.0366(7) Uani 1 1 d . . . . . O4 O 0.65239(12) 0.31591(19) 0.90122(14) 0.0362(7) Uani 1 1 d . . . . . O7 O 0.45289(11) 0.67044(19) 1.05605(16) 0.0356(7) Uani 1 1 d . . . . . O3 O 0.67755(13) 0.3091(2) 0.69398(16) 0.0397(8) Uani 1 1 d . . . . . O8 O 0.32860(11) 0.68729(19) 0.89876(16) 0.0364(7) Uani 1 1 d . . . . . O6 O 0.32030(11) 0.3416(2) 0.87759(17) 0.0393(8) Uani 1 1 d . . . . . O2 O 0.66914(12) 0.6538(2) 0.68313(15) 0.0373(7) Uani 1 1 d . . . . . O1 O 0.63557(14) 0.6598(2) 0.88458(17) 0.0446(9) Uani 1 1 d . . . . . N9 N 0.38129(12) 0.3096(2) 0.95521(16) 0.0266(7) Uani 1 1 d . . . . . O10 O 0.41522(15) 0.6751(2) 0.4278(2) 0.0516(10) Uani 1 1 d . . . . . N2 N 0.42922(13) 0.7988(2) 0.89192(17) 0.0299(8) Uani 1 1 d . . . . . O12 O 0.43881(15) 0.3249(3) 0.4132(2) 0.0547(10) Uani 1 1 d . . . . . N5 N 0.66684(12) 0.2908(2) 0.79879(17) 0.0286(7) Uani 1 1 d . . . . . N6 N 0.59878(12) 0.1812(2) 0.78559(17) 0.0283(7) Uani 1 1 d . . . . . N7 N 0.41790(12) 0.2131(2) 0.86361(17) 0.0298(8) Uani 1 1 d . . . . . O11 O 0.31789(14) 0.2928(3) 0.4947(2) 0.0565(11) Uani 1 1 d . . . . . N11 N 0.38029(14) 0.2873(3) 0.45556(18) 0.0367(9) Uani 1 1 d . . . . . N10 N 0.39123(12) 0.7002(2) 0.97798(17) 0.0268(7) Uani 1 1 d . . . . . N1 N 0.58657(13) 0.7975(2) 0.75409(18) 0.0321(8) Uani 1 1 d . . . . . N4 N 0.65302(13) 0.6786(2) 0.78422(18) 0.0321(8) Uani 1 1 d . . . . . N8 N 0.42970(13) 0.1965(3) 0.56408(18) 0.0357(9) Uani 1 1 d . . . . . O26 O 0.73302(15) 0.5907(3) 0.9007(2) 0.0610(11) Uani 1 1 d . . . . . O9 O 0.29577(15) 0.6332(3) 0.5102(2) 0.0598(11) Uani 1 1 d . . . . . N17 N 0.73001(15) 0.5553(3) 0.9506(2) 0.0481(11) Uani 1 1 d . . . . . O25 O 0.71748(17) 0.5842(3) 0.9967(2) 0.0664(13) Uani 1 1 d . . . . . N3 N 0.39236(15) 0.7768(3) 0.58219(19) 0.0424(10) Uani 1 1 d . . . . . C47 C 0.41276(15) 0.3488(3) 1.0005(2) 0.0288(9) Uani 1 1 d . . . . . N12 N 0.35431(15) 0.6752(3) 0.47052(19) 0.0407(10) Uani 1 1 d . . . . . C57 C 0.39159(14) 0.7861(2) 0.9811(2) 0.0277(8) Uani 1 1 d . . . . . H57 H 0.3659 0.8050 0.9486 0.033 Uiso 1 1 calc R . . . . C24 C 0.66933(15) 0.3343(3) 0.7437(2) 0.0295(9) Uani 1 1 d . . . . . C33 C 0.52564(15) 0.2218(3) 0.7737(2) 0.0321(9) Uani 1 1 d . . . . . C22 C 0.65597(15) 0.3367(3) 0.8474(2) 0.0303(9) Uani 1 1 d . . . . . C48 C 0.40304(14) 0.4340(3) 0.9892(2) 0.0266(8) Uani 1 1 d . . . . . C51 C 0.36993(14) 0.5755(3) 0.9470(2) 0.0281(8) Uani 1 1 d . . . . . C5 C 0.46417(15) 0.7855(3) 0.8752(2) 0.0307(9) Uani 1 1 d . . . . . H5 H 0.4897 0.7829 0.9082 0.037 Uiso 1 1 calc R . . . . C35 C 0.44969(15) 0.2290(3) 0.7702(2) 0.0339(9) Uani 1 1 d . . . . . C55 C 0.35165(14) 0.3600(3) 0.9176(2) 0.0296(9) Uani 1 1 d . . . . . C50 C 0.40692(14) 0.5699(3) 0.99625(19) 0.0256(8) Uani 1 1 d . . . . . C52 C 0.35902(14) 0.6591(3) 0.9358(2) 0.0279(8) Uani 1 1 d . . . . . C34 C 0.49236(15) 0.2275(3) 0.8056(2) 0.0327(9) Uani 1 1 d . . . . . H34 H 0.4983 0.2305 0.8519 0.039 Uiso 1 1 calc R . . . . C27 C 0.63977(14) 0.1635(3) 0.8273(2) 0.0279(8) Uani 1 1 d . . . . . H27 H 0.6399 0.1801 0.8731 0.033 Uiso 1 1 calc R . . . . C42 C 0.37823(14) 0.2242(2) 0.95285(19) 0.0269(8) Uani 1 1 d . . . . . H42 H 0.4041 0.2031 0.9837 0.032 Uiso 1 1 calc R . . . . C49 C 0.42465(13) 0.4993(3) 1.01885(19) 0.0267(8) Uani 1 1 d . . . . . H49 H 0.4499 0.4955 1.0523 0.032 Uiso 1 1 calc R . . . . C11 C 0.66132(16) 0.7628(3) 0.7887(2) 0.0313(9) Uani 1 1 d . . . . . H11 H 0.6574 0.7801 0.8325 0.038 Uiso 1 1 calc R . . . . C75 C 0.40673(18) 0.3410(3) 0.4336(2) 0.0394(11) Uani 1 1 d . . . . . C4 C 0.46716(16) 0.7737(3) 0.8068(2) 0.0330(9) Uani 1 1 d . . . . . C21 C 0.65129(14) 0.4175(3) 0.8212(2) 0.0284(8) Uani 1 1 d . . . . . C53 C 0.34841(15) 0.5104(3) 0.9162(2) 0.0308(9) Uani 1 1 d . . . . . H53 H 0.3235 0.5142 0.8822 0.037 Uiso 1 1 calc R . . . . C54 C 0.36643(14) 0.4400(3) 0.9394(2) 0.0282(9) Uani 1 1 d . . . . . C39 C 0.46694(16) 0.2115(3) 0.5983(2) 0.0372(10) Uani 1 1 d . . . . . H39 H 0.4903 0.2159 0.5770 0.045 Uiso 1 1 calc R . . . . C56 C 0.42118(14) 0.6506(3) 1.0159(2) 0.0270(8) Uani 1 1 d . . . . . C58 C 0.43163(15) 0.8187(3) 0.9605(2) 0.0287(9) Uani 1 1 d . . . . . H58 H 0.4582 0.7963 0.9886 0.034 Uiso 1 1 calc R . . . . C23 C 0.66046(14) 0.4158(3) 0.7592(2) 0.0282(8) Uani 1 1 d . . . . . C36 C 0.41350(15) 0.2245(3) 0.8027(2) 0.0351(10) Uani 1 1 d . . . . . H36 H 0.3853 0.2305 0.7770 0.042 Uiso 1 1 calc R . . . . C40 C 0.51727(15) 0.2208(3) 0.7056(2) 0.0331(9) Uani 1 1 d . . . . . H40 H 0.5404 0.2192 0.6837 0.040 Uiso 1 1 calc R . . . . C59 C 0.43195(18) 0.9076(3) 0.9667(2) 0.0364(10) Uani 1 1 d . . . . . H59A H 0.4589 0.9280 0.9569 0.044 Uiso 1 1 calc R . . . . H59B H 0.4077 0.9292 0.9339 0.044 Uiso 1 1 calc R . . . . C17 C 0.65539(15) 0.5505(3) 0.7538(2) 0.0306(9) Uani 1 1 d . . . . . C62 C 0.38692(16) 0.8145(3) 1.0483(2) 0.0313(9) Uani 1 1 d . . . . . H62A H 0.3594 0.7954 1.0572 0.038 Uiso 1 1 calc R . . . . H62B H 0.4106 0.7930 1.0822 0.038 Uiso 1 1 calc R . . . . C38 C 0.47511(15) 0.2222(3) 0.6695(2) 0.0344(10) Uani 1 1 d . . . . . C41 C 0.37857(15) 0.1921(3) 0.8846(2) 0.0291(9) Uani 1 1 d . . . . . H41 H 0.3531 0.2121 0.8524 0.035 Uiso 1 1 calc R . . . . C19 C 0.64299(16) 0.6345(3) 0.8350(2) 0.0328(10) Uani 1 1 d . . . . . C26 C 0.67491(15) 0.2065(3) 0.8022(2) 0.0298(9) Uani 1 1 d . . . . . H26 H 0.6736 0.1881 0.7566 0.036 Uiso 1 1 calc R . . . . C1 C 0.55458(17) 0.7766(3) 0.7104(2) 0.0358(10) Uani 1 1 d . . . . . H1 H 0.5582 0.7647 0.6677 0.043 Uiso 1 1 calc R . . . . C32 C 0.56982(15) 0.2078(3) 0.8119(2) 0.0297(9) Uani 1 1 d . . . . . H32 H 0.5764 0.2193 0.8572 0.036 Uiso 1 1 calc R . . . . C7 C 0.43402(16) 0.7628(3) 0.6918(2) 0.0345(10) Uani 1 1 d . . . . . C18 C 0.64527(15) 0.5516(3) 0.8151(2) 0.0299(9) Uani 1 1 d . . . . . C29 C 0.69310(18) 0.0549(3) 0.8634(2) 0.0392(11) Uani 1 1 d . . . . . H29A H 0.6953 0.0661 0.9103 0.047 Uiso 1 1 calc R . . . . H29B H 0.6979 -0.0014 0.8588 0.047 Uiso 1 1 calc R . . . . C2 C 0.51166(16) 0.7710(3) 0.7263(2) 0.0328(9) Uani 1 1 d . . . . . C28 C 0.64838(16) 0.0760(3) 0.8255(2) 0.0323(9) Uani 1 1 d . . . . . H28A H 0.6268 0.0477 0.8443 0.039 Uiso 1 1 calc R . . . . H28B H 0.6451 0.0591 0.7796 0.039 Uiso 1 1 calc R . . . . C72 C 0.38757(17) 0.6408(3) 0.4461(2) 0.0396(11) Uani 1 1 d . . . . . C10 C 0.62862(15) 0.8064(3) 0.7377(2) 0.0304(9) Uani 1 1 d . . . . . H10 H 0.6281 0.7856 0.6930 0.036 Uiso 1 1 calc R . . . . C77 C 0.34645(18) 0.3244(3) 0.4759(2) 0.0416(11) Uani 1 1 d . . . . . N13 N 0.54378(18) 0.5114(4) 0.7271(3) 0.0593(13) Uani 1 1 d . . . . . C109 C 0.74309(17) 0.4726(4) 0.9561(3) 0.0465(13) Uani 1 1 d . . . . . C16 C 0.65989(15) 0.6316(3) 0.7330(2) 0.0298(9) Uani 1 1 d . . . . . C79 C 0.38432(16) 0.2014(3) 0.4557(2) 0.0359(10) Uani 1 1 d . . . . . H79 H 0.3613 0.1801 0.4764 0.043 Uiso 1 1 calc R . . . . C8 C 0.39375(17) 0.7638(3) 0.6414(2) 0.0383(10) Uani 1 1 d . . . . . H8 H 0.3675 0.7541 0.6546 0.046 Uiso 1 1 calc R . . . . C14 C 0.68599(18) 0.9085(3) 0.7369(2) 0.0383(10) Uani 1 1 d . . . . . H14A H 0.6904 0.8914 0.6937 0.046 Uiso 1 1 calc R . . . . H14B H 0.6920 0.9649 0.7410 0.046 Uiso 1 1 calc R . . . . C61 C 0.38799(19) 0.9031(3) 1.0518(2) 0.0393(11) Uani 1 1 d . . . . . H61A H 0.3626 0.9244 1.0212 0.047 Uiso 1 1 calc R . . . . H61B H 0.3866 0.9199 1.0965 0.047 Uiso 1 1 calc R . . . . C37 C 0.44163(15) 0.2262(3) 0.7029(2) 0.0365(10) Uani 1 1 d . . . . . H37 H 0.4128 0.2269 0.6788 0.044 Uiso 1 1 calc R . . . . C3 C 0.50734(15) 0.7760(3) 0.7917(2) 0.0329(9) Uani 1 1 d . . . . . H3 H 0.5322 0.7809 0.8257 0.040 Uiso 1 1 calc R . . . . C20 C 0.64253(15) 0.4847(3) 0.8512(2) 0.0311(9) Uani 1 1 d . . . . . H20 H 0.6353 0.4854 0.8928 0.037 Uiso 1 1 calc R . . . . C30 C 0.72755(17) 0.0999(3) 0.8392(3) 0.0420(12) Uani 1 1 d . . . . . H30A H 0.7276 0.0843 0.7938 0.050 Uiso 1 1 calc R . . . . H30B H 0.7560 0.0874 0.8668 0.050 Uiso 1 1 calc R . . . . C43 C 0.33854(16) 0.1946(3) 0.9753(2) 0.0333(9) Uani 1 1 d . . . . . H43A H 0.3383 0.2156 1.0191 0.040 Uiso 1 1 calc R . . . . H43B H 0.3123 0.2130 0.9447 0.040 Uiso 1 1 calc R . . . . C44 C 0.33863(18) 0.1063(3) 0.9776(2) 0.0399(11) Uani 1 1 d . . . . . H44A H 0.3643 0.0882 1.0096 0.048 Uiso 1 1 calc R . . . . H44B H 0.3128 0.0880 0.9922 0.048 Uiso 1 1 calc R . . . . C15 C 0.63935(17) 0.8936(3) 0.7410(2) 0.0350(10) Uani 1 1 d . . . . . H15A H 0.6200 0.9208 0.7046 0.042 Uiso 1 1 calc R . . . . H15B H 0.6343 0.9152 0.7825 0.042 Uiso 1 1 calc R . . . . C45 C 0.33898(18) 0.0723(3) 0.9113(3) 0.0400(11) Uani 1 1 d . . . . . H45A H 0.3120 0.0860 0.8802 0.048 Uiso 1 1 calc R . . . . H45B H 0.3407 0.0149 0.9146 0.048 Uiso 1 1 calc R . . . . C6 C 0.43060(15) 0.7664(3) 0.7570(2) 0.0332(9) Uani 1 1 d . . . . . H6 H 0.4031 0.7638 0.7675 0.040 Uiso 1 1 calc R . . . . C9 C 0.47478(17) 0.7641(3) 0.6769(2) 0.0368(10) Uani 1 1 d . . . . . H9 H 0.4773 0.7603 0.6327 0.044 Uiso 1 1 calc R . . . . C25 C 0.66277(16) 0.4824(3) 0.7232(2) 0.0310(9) Uani 1 1 d . . . . . H25 H 0.6689 0.4813 0.6808 0.037 Uiso 1 1 calc R . . . . C69 C 0.32711(18) 0.6205(4) 0.4875(2) 0.0442(12) Uani 1 1 d . . . . . C110 C 0.74062(17) 0.4327(4) 1.0120(3) 0.0473(13) Uani 1 1 d . . . . . H110 H 0.7302 0.4572 1.0461 0.057 Uiso 1 1 calc R . . . . C13 C 0.71664(18) 0.8661(3) 0.7895(3) 0.0425(11) Uani 1 1 d . . . . . H13A H 0.7137 0.8857 0.8328 0.051 Uiso 1 1 calc R . . . . H13B H 0.7464 0.8760 0.7850 0.051 Uiso 1 1 calc R . . . . C12 C 0.70787(16) 0.7793(3) 0.7856(2) 0.0375(10) Uani 1 1 d . . . . . H12A H 0.7273 0.7527 0.8223 0.045 Uiso 1 1 calc R . . . . H12B H 0.7136 0.7586 0.7443 0.045 Uiso 1 1 calc R . . . . C70 C 0.34401(18) 0.5431(3) 0.4744(2) 0.0410(11) Uani 1 1 d . . . . . C60 C 0.4283(2) 0.9348(3) 1.0347(3) 0.0415(11) Uani 1 1 d . . . . . H60A H 0.4537 0.9169 1.0673 0.050 Uiso 1 1 calc R . . . . H60B H 0.4278 0.9923 1.0358 0.050 Uiso 1 1 calc R . . . . C31 C 0.71959(15) 0.1876(3) 0.8416(3) 0.0366(10) Uani 1 1 d . . . . . H31A H 0.7221 0.2043 0.8875 0.044 Uiso 1 1 calc R . . . . H31B H 0.7414 0.2160 0.8235 0.044 Uiso 1 1 calc R . . . . C63 C 0.34888(18) 0.7880(4) 0.5423(2) 0.0437(12) Uani 1 1 d . . . . . H63 H 0.3278 0.7581 0.5616 0.052 Uiso 1 1 calc R . . . . C74 C 0.38935(17) 0.4197(3) 0.4431(2) 0.0391(11) Uani 1 1 d . . . . . C76 C 0.35268(17) 0.4089(3) 0.4683(2) 0.0405(11) Uani 1 1 d . . . . . C81 C 0.4306(2) 0.0856(4) 0.4940(3) 0.0547(15) Uani 1 1 d . . . . . H81A H 0.4085 0.0620 0.5147 0.066 Uiso 1 1 calc R . . . . H81B H 0.4591 0.0692 0.5191 0.066 Uiso 1 1 calc R . . . . C114 C 0.75810(19) 0.4391(4) 0.9054(3) 0.0506(14) Uani 1 1 d . . . . . H114 H 0.7590 0.4677 0.8670 0.061 Uiso 1 1 calc R . . . . C46 C 0.37735(17) 0.1033(3) 0.8862(3) 0.0376(10) Uani 1 1 d . . . . . H46A H 0.3760 0.0831 0.8417 0.045 Uiso 1 1 calc R . . . . H46B H 0.4042 0.0839 0.9147 0.045 Uiso 1 1 calc R . . . . C71 C 0.38084(17) 0.5550(3) 0.4486(2) 0.0371(10) Uani 1 1 d . . . . . C80 C 0.42715(17) 0.1745(3) 0.4967(2) 0.0389(11) Uani 1 1 d . . . . . H80 H 0.4512 0.1990 0.4802 0.047 Uiso 1 1 calc R . . . . O13 O 0.5579(2) 0.4506(5) 0.7085(4) 0.0925(19) Uani 1 1 d . . . . . C112 C 0.76989(19) 0.3211(4) 0.9681(3) 0.0520(14) Uani 1 1 d . . . . . H112 H 0.7797 0.2689 0.9726 0.062 Uiso 1 1 calc R . . . . N16 N 0.2640(2) 0.0261(5) 0.6997(3) 0.079(2) Uani 1 1 d . . . . . O14 O 0.5511(2) 0.5753(4) 0.7094(4) 0.096(2) Uani 1 1 d . . . . . C113 C 0.7717(2) 0.3626(4) 0.9121(3) 0.0546(15) Uani 1 1 d . . . . . H113 H 0.7824 0.3384 0.8781 0.066 Uiso 1 1 calc R . . . . C64 C 0.34732(19) 0.7596(3) 0.4721(2) 0.0411(11) Uani 1 1 d . . . . . H64 H 0.3711 0.7857 0.4562 0.049 Uiso 1 1 calc R . . . . C78 C 0.32896(18) 0.4698(4) 0.4849(3) 0.0460(12) Uani 1 1 d . . . . . H78 H 0.3041 0.4620 0.5023 0.055 Uiso 1 1 calc R . . . . C73 C 0.40458(18) 0.4933(3) 0.4324(2) 0.0416(11) Uani 1 1 d . . . . . H73 H 0.4295 0.5008 0.4152 0.050 Uiso 1 1 calc R . . . . C111 C 0.75382(19) 0.3555(4) 1.0173(3) 0.0511(14) Uani 1 1 d . . . . . H111 H 0.7518 0.3263 1.0549 0.061 Uiso 1 1 calc R . . . . O19 O 0.2526(3) -0.0239(5) 0.6575(4) 0.107(2) Uani 1 1 d . . . . . C84 C 0.3759(2) 0.1704(3) 0.3855(2) 0.0442(12) Uani 1 1 d . . . . . H84A H 0.3467 0.1858 0.3622 0.053 Uiso 1 1 calc R . . . . H84B H 0.3968 0.1936 0.3622 0.053 Uiso 1 1 calc R . . . . C66 C 0.2955(3) 0.8682(4) 0.4279(3) 0.0619(18) Uani 1 1 d . . . . . H66A H 0.2675 0.8798 0.3985 0.074 Uiso 1 1 calc R . . . . H66B H 0.3180 0.8978 0.4124 0.074 Uiso 1 1 calc R . . . . C83 C 0.3798(2) 0.0821(4) 0.3851(3) 0.0524(14) Uani 1 1 d . . . . . H83A H 0.3754 0.0634 0.3395 0.063 Uiso 1 1 calc R . . . . H83B H 0.3573 0.0588 0.4050 0.063 Uiso 1 1 calc R . . . . O20 O 0.2617(2) 0.0153(6) 0.7561(3) 0.115(3) Uani 1 1 d . . . . . C65 C 0.3048(2) 0.7819(4) 0.4257(2) 0.0521(15) Uani 1 1 d . . . . . H65A H 0.3061 0.7672 0.3805 0.062 Uiso 1 1 calc R . . . . H65B H 0.2810 0.7524 0.4378 0.062 Uiso 1 1 calc R . . . . C67 C 0.2944(3) 0.8937(5) 0.4976(3) 0.066(2) Uani 1 1 d . . . . . H67A H 0.2713 0.8658 0.5129 0.080 Uiso 1 1 calc R . . . . H67B H 0.2886 0.9501 0.4985 0.080 Uiso 1 1 calc R . . . . C104 C 0.2846(2) 0.1606(6) 0.7243(3) 0.067(2) Uani 1 1 d . . . . . H104 H 0.2784 0.1542 0.7663 0.080 Uiso 1 1 calc R . . . . C82 C 0.4244(3) 0.0560(4) 0.4235(3) 0.0603(17) Uani 1 1 d . . . . . H82A H 0.4265 -0.0014 0.4232 0.072 Uiso 1 1 calc R . . . . H82B H 0.4471 0.0775 0.4029 0.072 Uiso 1 1 calc R . . . . C68 C 0.3386(2) 0.8749(4) 0.5428(3) 0.0608(17) Uani 1 1 d . . . . . H68A H 0.3613 0.9046 0.5280 0.073 Uiso 1 1 calc R . . . . H68B H 0.3383 0.8913 0.5879 0.073 Uiso 1 1 calc R . . . . C103 C 0.2796(2) 0.0994(5) 0.6810(3) 0.0606(18) Uani 1 1 d . . . . . C85 C 0.5151(2) 0.5030(4) 0.7739(3) 0.0576(15) Uani 1 1 d . . . . . C105 C 0.2984(2) 0.2296(6) 0.7064(5) 0.081(2) Uani 1 1 d . . . . . H105 H 0.3012 0.2731 0.7350 0.097 Uiso 1 1 calc R . . . . C122 C 0.2526(4) 0.7134(6) 0.6211(5) 0.043(2) Uiso 0.5 1 d D U . . . H122 H 0.2336 0.7105 0.5795 0.051 Uiso 0.5 1 calc R . . . . C86 C 0.5013(3) 0.5688(4) 0.7968(5) 0.075(2) Uani 1 1 d . . . . . H86 H 0.5109 0.6181 0.7853 0.091 Uiso 1 1 calc R . . . . C106 C 0.3088(3) 0.2360(7) 0.6433(6) 0.094(3) Uani 1 1 d . . . . . H106 H 0.3200 0.2832 0.6306 0.113 Uiso 1 1 calc R . . . . C88 C 0.4618(3) 0.4912(5) 0.8583(4) 0.075(2) Uani 1 1 d . . . . . H88 H 0.4417 0.4863 0.8856 0.090 Uiso 1 1 calc R . . . . C108 C 0.2886(3) 0.1051(7) 0.6192(4) 0.083(3) Uani 1 1 d . . . . . H108 H 0.2853 0.0617 0.5905 0.099 Uiso 1 1 calc R . . . . C90 C 0.5057(3) 0.4319(4) 0.7955(5) 0.077(2) Uani 1 1 d . . . . . H90 H 0.5170 0.3862 0.7800 0.092 Uiso 1 1 calc R . . . . C124 C 0.2888(4) 0.7933(7) 0.7098(5) 0.048(2) Uiso 0.5 1 d D U . . . H124 H 0.2962 0.8424 0.7298 0.057 Uiso 0.5 1 calc R . . . . C121 C 0.2683(4) 0.6457(7) 0.6505(6) 0.054(3) Uiso 0.5 1 d D U . . . C123 C 0.2626(3) 0.7862(6) 0.6483(4) 0.040(2) Uiso 0.5 1 d D U . . . H123 H 0.2514 0.8314 0.6246 0.047 Uiso 0.5 1 calc R . . . . N19 N 0.2572(5) 0.5757(9) 0.6177(12) 0.099(6) Uani 0.5 1 d . . . . . C125 C 0.3038(4) 0.7229(7) 0.7407(6) 0.059(3) Uiso 0.5 1 d D U . . . H125 H 0.3214 0.7256 0.7834 0.070 Uiso 0.5 1 calc R . . . . C89 C 0.4799(4) 0.4265(5) 0.8396(4) 0.083(2) Uani 1 1 d . . . . . H89 H 0.4747 0.3774 0.8571 0.099 Uiso 1 1 calc R . . . . C126 C 0.2946(5) 0.6505(9) 0.7136(7) 0.071(4) Uiso 0.5 1 d D U . . . H126 H 0.3057 0.6049 0.7367 0.085 Uiso 0.5 1 calc R . . . . C107 C 0.3024(4) 0.1742(7) 0.6013(5) 0.090(3) Uani 1 1 d . . . . . H107 H 0.3079 0.1801 0.5588 0.108 Uiso 1 1 calc R . . . . O22 O 0.2259(7) 0.5733(8) 0.5757(12) 0.133(8) Uani 0.5 1 d . . . . . C87 C 0.4715(4) 0.5628(6) 0.8392(5) 0.099(3) Uani 1 1 d . . . . . H87 H 0.4590 0.6079 0.8534 0.118 Uiso 1 1 calc R . . . . O21 O 0.2789(6) 0.5177(9) 0.6250(11) 0.124(6) Uani 0.5 1 d . . . . . C93 C 0.4295(5) 0.5648(8) 0.6232(7) 0.083(2) Uani 0.5 1 d D . . . . H93 H 0.4326 0.6160 0.6080 0.100 Uiso 0.5 1 calc R . . . . C95 C 0.4415(6) 0.4290(7) 0.6150(7) 0.083(2) Uani 0.5 1 d D . . . . H95 H 0.4531 0.3873 0.5946 0.100 Uiso 0.5 1 calc R . . . . C92 C 0.4062(5) 0.5519(7) 0.6659(7) 0.083(2) Uani 0.5 1 d D . . . . H92 H 0.3936 0.5940 0.6844 0.100 Uiso 0.5 1 calc R . . . . C91 C 0.4000(6) 0.4771(7) 0.6841(7) 0.083(2) Uani 0.5 1 d D . . . . O16 O 0.3660(6) 0.5138(11) 0.7633(9) 0.116(4) Uani 0.5 1 d . . . . . C94 C 0.4495(6) 0.5040(7) 0.6003(7) 0.083(2) Uani 0.5 1 d D . . . . H94 H 0.4695 0.5142 0.5736 0.100 Uiso 0.5 1 calc R . . . . N14 N 0.3746(7) 0.4618(14) 0.7335(12) 0.116(4) Uani 0.5 1 d . . . . . C96 C 0.4173(6) 0.4150(8) 0.6583(7) 0.083(2) Uani 0.5 1 d D . . . . H96 H 0.4123 0.3634 0.6709 0.100 Uiso 0.5 1 calc R . . . . O15 O 0.3684(5) 0.3913(10) 0.7439(9) 0.116(4) Uani 0.5 1 d . . . . . O28 O 0.5000 0.1336(7) 1.0000 0.063(3) Uani 0.6 2 d S T P . . H28 H 0.5124 0.1754 1.0003 0.095 Uiso 0.6 1 d R . . . . C129 C 0.4882(3) 0.1103(6) 0.9408(4) 0.049(2) Uani 0.6 1 d . . . . . H12C H 0.4900 0.1522 0.9113 0.074 Uiso 0.3 1 d R . . . . H12D H 0.5067 0.0687 0.9335 0.074 Uiso 0.3 1 d R . . . . H12E H 0.4591 0.0920 0.9335 0.074 Uiso 0.3 1 d R . . . . C117 C 0.5063(7) 1.0162(18) 0.7931(13) 0.079(6) Uani 0.5 1 d D . . A 1 H117 H 0.5268 1.0298 0.8314 0.094 Uiso 0.5 1 calc R . . A 1 C116 C 0.4641(5) 0.9975(8) 0.7961(6) 0.057(3) Uani 0.5 1 d D . . A 1 H116 H 0.4549 0.9992 0.8363 0.069 Uiso 0.5 1 calc R . . A 1 C118 C 0.5176(6) 1.0143(10) 0.7325(8) 0.075(5) Uani 0.5 1 d D . . A 1 H118 H 0.5455 1.0310 0.7292 0.090 Uiso 0.5 1 calc R . . A 1 N15 N 0.4006(5) 0.0420(10) 0.6826(7) 0.089(2) Uani 0.5 1 d . . . B 2 C115 C 0.4364(4) 0.9768(5) 0.7395(5) 0.047(3) Uani 0.5 1 d D . . A 1 O17 O 0.3828(4) 0.0818(9) 0.7183(6) 0.089(2) Uani 0.5 1 d . . . B 2 O18 O 0.3829(4) 0.0254(9) 0.6267(6) 0.089(2) Uani 0.5 1 d . . . B 2 C120 C 0.4464(5) 0.9711(8) 0.6790(6) 0.062(3) Uani 0.5 1 d D . . A 1 H120 H 0.4258 0.9563 0.6411 0.074 Uiso 0.5 1 calc R . . A 1 C119 C 0.4893(6) 0.9887(14) 0.6769(8) 0.085(6) Uani 0.5 1 d D . . A 1 H119 H 0.4988 0.9831 0.6372 0.102 Uiso 0.5 1 calc R . . A 1 O24 O 0.3842(5) 0.9529(9) 0.7970(8) 0.085(4) Uani 0.5 1 d . . . A 1 N18 N 0.3906(4) 0.9598(6) 0.7426(5) 0.055(3) Uani 0.5 1 d . . . A 1 O23 O 0.3656(5) 0.9509(12) 0.6948(6) 0.112(6) Uani 0.5 1 d . . . A 1 C97 C 0.4452(5) 0.0199(8) 0.7088(7) 0.0735(19) Uani 0.5 1 d D . . B 2 C98 C 0.4677(7) -0.0165(12) 0.6691(11) 0.0735(19) Uani 0.5 1 d D . . B 2 H98 H 0.4546 -0.0287 0.6251 0.088 Uiso 0.5 1 calc R . . B 2 C102 C 0.4635(5) 0.0364(11) 0.7728(9) 0.0735(19) Uani 0.5 1 d D . . B 2 H102 H 0.4469 0.0595 0.8004 0.088 Uiso 0.5 1 calc R . . B 2 C99 C 0.5095(6) -0.0350(11) 0.6939(9) 0.0735(19) Uani 0.5 1 d D . . B 2 H99 H 0.5259 -0.0604 0.6673 0.088 Uiso 0.5 1 calc R . . B 2 C101 C 0.5057(8) 0.019(2) 0.7961(16) 0.0735(19) Uani 0.5 1 d D . . B 2 H101 H 0.5194 0.0325 0.8396 0.088 Uiso 0.5 1 calc R . . B 2 C100 C 0.5276(6) -0.0170(12) 0.7565(9) 0.0735(19) Uani 0.5 1 d D . . B 2 H100 H 0.5568 -0.0304 0.7732 0.088 Uiso 0.5 1 calc R . . B 2 O27 O 0.3508(3) 0.8611(7) 0.8218(5) 0.069(3) Uani 0.5 1 d . . . C 2 H27A H 0.3723 0.8355 0.8409 0.104 Uiso 0.5 1 calc GR . . C 2 C127 C 0.3645(7) 0.9231(10) 0.7841(8) 0.064(4) Uani 0.5 1 d . . . C 2 H12F H 0.3668 0.9031 0.7412 0.097 Uiso 0.5 1 calc GR . . C 2 H12G H 0.3926 0.9426 0.8071 0.097 Uiso 0.5 1 calc GR . . C 2 H12H H 0.3435 0.9654 0.7784 0.097 Uiso 0.5 1 calc GR . . C 2 O29 O 0.4547(6) 0.8772(11) 0.5303(8) 0.091(4) Uani 0.4 1 d . . . . . H29 H 0.4304 0.8593 0.5184 0.137 Uiso 0.4 1 d R . . . . C128 C 0.4840(8) 0.8372(16) 0.4971(13) 0.091(4) Uani 0.4 1 d . . . . . H12I H 0.4743 0.8408 0.4505 0.137 Uiso 0.4 1 d R . . . . H12J H 0.5118 0.8608 0.5099 0.137 Uiso 0.4 1 d R . . . . H12K H 0.4857 0.7836 0.5099 0.137 Uiso 0.4 1 d R . . . . 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 O5 0.0369(18) 0.0293(16) 0.0379(16) 0.0014(13) -0.0044(14) 0.0019(14) O4 0.057(2) 0.0293(15) 0.0252(14) 0.0019(12) 0.0143(14) 0.0043(15) O7 0.0365(17) 0.0288(15) 0.0369(16) -0.0009(13) -0.0020(13) -0.0020(14) O3 0.054(2) 0.0343(17) 0.0357(16) -0.0083(14) 0.0213(15) -0.0057(16) O8 0.0348(17) 0.0306(16) 0.0398(17) 0.0018(13) -0.0006(14) 0.0054(14) O6 0.0310(17) 0.0358(17) 0.0445(18) -0.0048(14) -0.0067(14) 0.0013(14) O2 0.052(2) 0.0340(16) 0.0287(15) 0.0004(13) 0.0157(14) -0.0052(15) O1 0.067(2) 0.0339(18) 0.0414(18) -0.0024(15) 0.0298(17) 0.0113(17) N9 0.0299(18) 0.0261(18) 0.0236(15) -0.0009(13) 0.0051(14) 0.0011(15) O10 0.057(2) 0.045(2) 0.058(2) -0.0043(18) 0.0243(19) 0.0002(19) N2 0.0345(19) 0.0284(18) 0.0276(17) 0.0006(14) 0.0086(14) 0.0013(16) O12 0.059(3) 0.050(2) 0.067(2) -0.0025(19) 0.039(2) 0.0056(19) N5 0.0308(18) 0.0270(18) 0.0288(17) -0.0048(14) 0.0082(14) 0.0015(15) N6 0.0268(18) 0.0278(17) 0.0302(17) -0.0015(14) 0.0057(14) -0.0014(15) N7 0.0276(18) 0.0323(19) 0.0300(17) -0.0046(14) 0.0076(14) -0.0024(15) O11 0.044(2) 0.054(2) 0.080(3) 0.009(2) 0.031(2) -0.0002(19) N11 0.038(2) 0.042(2) 0.0307(18) -0.0006(16) 0.0090(16) 0.0036(18) N10 0.0316(19) 0.0239(17) 0.0252(16) 0.0023(13) 0.0069(14) 0.0006(14) N1 0.0312(19) 0.0345(19) 0.0329(18) 0.0021(15) 0.0119(15) 0.0013(16) N4 0.043(2) 0.0254(18) 0.0292(18) 0.0013(14) 0.0100(15) 0.0041(16) N8 0.035(2) 0.045(2) 0.0272(18) 0.0009(16) 0.0073(15) 0.0024(18) O26 0.050(2) 0.069(3) 0.064(3) 0.008(2) 0.012(2) -0.001(2) O9 0.055(3) 0.059(3) 0.072(3) 0.002(2) 0.030(2) 0.015(2) N17 0.035(2) 0.059(3) 0.048(2) -0.011(2) 0.0052(19) -0.002(2) O25 0.068(3) 0.072(3) 0.061(3) -0.012(2) 0.019(2) 0.012(3) N3 0.042(2) 0.053(3) 0.0302(19) -0.0105(18) 0.0044(17) 0.004(2) C47 0.029(2) 0.027(2) 0.031(2) -0.0012(16) 0.0069(17) -0.0025(17) N12 0.044(2) 0.048(3) 0.0299(18) -0.0051(17) 0.0096(17) 0.007(2) C57 0.032(2) 0.022(2) 0.030(2) 0.0018(15) 0.0082(16) 0.0014(17) C24 0.029(2) 0.028(2) 0.032(2) -0.0048(17) 0.0084(17) -0.0014(17) C33 0.028(2) 0.035(2) 0.032(2) 0.0013(18) 0.0037(17) 0.0026(19) C22 0.035(2) 0.025(2) 0.032(2) -0.0040(16) 0.0089(17) 0.0024(18) C48 0.026(2) 0.027(2) 0.0267(18) 0.0017(16) 0.0060(15) 0.0021(17) C51 0.027(2) 0.026(2) 0.0309(19) 0.0007(16) 0.0061(16) 0.0025(17) C5 0.033(2) 0.034(2) 0.0252(19) -0.0019(16) 0.0055(16) -0.0009(19) C35 0.029(2) 0.042(2) 0.032(2) -0.0009(19) 0.0089(17) 0.0023(19) C55 0.026(2) 0.031(2) 0.030(2) -0.0034(17) 0.0049(17) 0.0028(18) C50 0.025(2) 0.026(2) 0.0246(17) 0.0003(15) 0.0040(15) -0.0014(16) C52 0.031(2) 0.028(2) 0.0252(18) 0.0020(16) 0.0070(16) 0.0038(17) C34 0.034(2) 0.038(2) 0.0276(19) 0.0008(17) 0.0077(17) 0.001(2) C27 0.028(2) 0.028(2) 0.0273(19) -0.0021(16) 0.0054(16) 0.0033(17) C42 0.030(2) 0.024(2) 0.0269(19) -0.0041(15) 0.0055(16) 0.0020(17) C49 0.024(2) 0.029(2) 0.0265(19) 0.0009(16) 0.0032(15) 0.0007(17) C11 0.038(2) 0.027(2) 0.031(2) -0.0057(17) 0.0106(18) 0.0004(18) C75 0.042(3) 0.048(3) 0.031(2) -0.002(2) 0.0146(19) 0.000(2) C4 0.035(2) 0.035(2) 0.030(2) -0.0030(18) 0.0096(17) -0.0022(19) C21 0.027(2) 0.030(2) 0.0295(19) 0.0003(17) 0.0079(15) 0.0027(17) C53 0.027(2) 0.031(2) 0.032(2) -0.0018(17) 0.0014(17) 0.0009(18) C54 0.024(2) 0.030(2) 0.0305(19) -0.0001(16) 0.0059(16) 0.0013(17) C39 0.030(2) 0.050(3) 0.033(2) 0.004(2) 0.0106(18) 0.006(2) C56 0.029(2) 0.025(2) 0.0260(19) 0.0007(15) 0.0048(16) 0.0020(17) C58 0.031(2) 0.029(2) 0.0271(19) 0.0028(16) 0.0079(16) 0.0010(18) C23 0.031(2) 0.029(2) 0.0253(18) -0.0028(16) 0.0064(15) -0.0014(17) C36 0.025(2) 0.045(3) 0.035(2) 0.000(2) 0.0069(17) 0.005(2) C40 0.028(2) 0.039(2) 0.035(2) -0.0002(18) 0.0126(18) 0.0034(19) C59 0.045(3) 0.027(2) 0.041(2) 0.0031(18) 0.019(2) -0.004(2) C17 0.035(2) 0.032(2) 0.0255(19) -0.0013(17) 0.0078(17) -0.0019(19) C62 0.040(2) 0.028(2) 0.0276(19) 0.0009(16) 0.0120(17) 0.0031(19) C38 0.028(2) 0.046(3) 0.029(2) -0.0014(19) 0.0060(17) 0.001(2) C41 0.030(2) 0.030(2) 0.029(2) -0.0041(16) 0.0089(16) -0.0015(17) C19 0.040(2) 0.029(2) 0.031(2) 0.0016(17) 0.0115(18) 0.0068(19) C26 0.029(2) 0.025(2) 0.036(2) -0.0057(16) 0.0076(17) 0.0027(17) C1 0.039(3) 0.039(2) 0.032(2) -0.0017(19) 0.0132(19) 0.000(2) C32 0.030(2) 0.030(2) 0.0294(19) -0.0022(16) 0.0057(16) 0.0000(17) C7 0.035(2) 0.037(2) 0.032(2) -0.0015(18) 0.0074(18) 0.002(2) C18 0.036(2) 0.027(2) 0.0291(19) -0.0015(17) 0.0110(17) 0.0047(18) C29 0.049(3) 0.032(2) 0.033(2) -0.0030(18) 0.000(2) 0.014(2) C2 0.034(2) 0.036(2) 0.031(2) -0.0013(18) 0.0112(18) -0.0014(19) C28 0.038(2) 0.026(2) 0.033(2) 0.0010(17) 0.0070(18) 0.0025(19) C72 0.042(3) 0.044(3) 0.033(2) -0.009(2) 0.008(2) 0.005(2) C10 0.032(2) 0.029(2) 0.032(2) -0.0002(17) 0.0117(17) 0.0008(18) C77 0.037(3) 0.051(3) 0.037(2) 0.004(2) 0.009(2) 0.004(2) N13 0.048(3) 0.073(4) 0.057(3) 0.004(3) 0.011(2) 0.002(3) C109 0.028(2) 0.061(4) 0.048(3) -0.014(2) 0.002(2) -0.009(2) C16 0.033(2) 0.031(2) 0.0273(19) -0.0015(17) 0.0097(16) 0.0015(18) C79 0.037(3) 0.039(3) 0.030(2) -0.0003(18) 0.0040(18) 0.002(2) C8 0.037(3) 0.045(3) 0.034(2) -0.007(2) 0.0086(19) -0.001(2) C14 0.046(3) 0.030(2) 0.041(2) -0.0030(19) 0.015(2) -0.004(2) C61 0.055(3) 0.029(2) 0.038(2) -0.0017(19) 0.018(2) 0.003(2) C37 0.025(2) 0.050(3) 0.034(2) 0.000(2) 0.0047(17) 0.003(2) C3 0.030(2) 0.038(2) 0.031(2) -0.0030(18) 0.0089(17) 0.0005(19) C20 0.037(2) 0.031(2) 0.029(2) 0.0023(17) 0.0142(17) 0.0017(19) C30 0.031(2) 0.038(3) 0.053(3) -0.012(2) -0.001(2) 0.012(2) C43 0.037(2) 0.036(2) 0.030(2) -0.0030(17) 0.0135(18) -0.0004(19) C44 0.045(3) 0.038(3) 0.038(2) 0.0051(19) 0.011(2) -0.007(2) C15 0.043(3) 0.026(2) 0.038(2) 0.0050(18) 0.0127(19) 0.002(2) C45 0.043(3) 0.029(2) 0.048(3) -0.003(2) 0.013(2) -0.005(2) C6 0.029(2) 0.039(2) 0.032(2) -0.0027(18) 0.0091(17) -0.0005(19) C9 0.039(3) 0.043(3) 0.031(2) -0.0034(19) 0.0115(19) 0.000(2) C25 0.039(2) 0.030(2) 0.0262(19) -0.0034(17) 0.0118(17) -0.0036(19) C69 0.044(3) 0.053(3) 0.036(2) 0.001(2) 0.011(2) 0.012(2) C110 0.036(3) 0.066(4) 0.040(2) -0.017(2) 0.007(2) -0.007(3) C13 0.038(3) 0.035(3) 0.052(3) -0.007(2) 0.004(2) -0.004(2) C12 0.037(3) 0.031(2) 0.042(2) -0.0043(19) 0.0054(19) 0.006(2) C70 0.042(3) 0.046(3) 0.036(2) -0.003(2) 0.011(2) 0.005(2) C60 0.057(3) 0.027(2) 0.041(2) -0.0033(19) 0.013(2) -0.003(2) C31 0.027(2) 0.033(2) 0.047(3) -0.0100(19) 0.0025(19) 0.0020(19) C63 0.045(3) 0.055(3) 0.028(2) -0.011(2) 0.0008(19) 0.009(2) C74 0.040(3) 0.052(3) 0.028(2) -0.001(2) 0.0123(18) 0.004(2) C76 0.037(3) 0.050(3) 0.035(2) -0.002(2) 0.0091(19) 0.007(2) C81 0.068(4) 0.054(3) 0.038(3) -0.004(2) 0.001(3) 0.021(3) C114 0.044(3) 0.066(4) 0.043(3) -0.014(3) 0.012(2) -0.022(3) C46 0.038(3) 0.031(2) 0.045(3) -0.0108(19) 0.011(2) 0.000(2) C71 0.040(3) 0.045(3) 0.0275(19) -0.0020(19) 0.0100(18) 0.001(2) C80 0.037(2) 0.053(3) 0.028(2) 0.002(2) 0.0100(18) 0.008(2) O13 0.081(4) 0.105(5) 0.101(4) -0.013(4) 0.039(3) 0.001(4) C112 0.040(3) 0.051(3) 0.062(3) -0.018(3) 0.004(2) -0.011(3) N16 0.054(4) 0.114(6) 0.069(4) 0.022(4) 0.014(3) 0.003(4) O14 0.085(4) 0.097(5) 0.114(5) 0.038(4) 0.039(4) -0.003(4) C113 0.044(3) 0.060(4) 0.063(3) -0.026(3) 0.019(3) -0.018(3) C64 0.051(3) 0.044(3) 0.027(2) -0.0092(19) 0.005(2) 0.008(2) C78 0.040(3) 0.054(3) 0.049(3) 0.003(2) 0.021(2) 0.005(2) C73 0.049(3) 0.046(3) 0.034(2) -0.004(2) 0.017(2) 0.004(2) C111 0.038(3) 0.064(4) 0.048(3) -0.007(3) 0.002(2) -0.014(3) O19 0.102(6) 0.093(5) 0.124(6) -0.008(4) 0.019(4) -0.009(4) C84 0.055(3) 0.046(3) 0.031(2) -0.001(2) 0.007(2) 0.003(2) C66 0.080(5) 0.063(4) 0.039(3) -0.001(3) 0.005(3) 0.026(4) C83 0.065(4) 0.051(3) 0.037(2) -0.008(2) 0.002(2) 0.007(3) O20 0.072(4) 0.185(9) 0.087(4) 0.063(5) 0.017(3) -0.017(5) C65 0.063(4) 0.057(3) 0.030(2) -0.009(2) -0.004(2) 0.015(3) C67 0.079(5) 0.069(4) 0.045(3) -0.015(3) 0.001(3) 0.031(4) C104 0.039(3) 0.106(6) 0.055(3) 0.008(4) 0.009(3) 0.019(4) C82 0.074(4) 0.060(4) 0.045(3) -0.009(3) 0.009(3) 0.017(3) C68 0.070(4) 0.060(4) 0.049(3) -0.024(3) 0.005(3) 0.020(3) C103 0.040(3) 0.098(6) 0.045(3) 0.009(3) 0.012(2) 0.010(3) C85 0.052(4) 0.063(4) 0.057(3) -0.002(3) 0.010(3) -0.002(3) C105 0.039(3) 0.095(6) 0.100(6) -0.001(5) -0.006(3) 0.018(4) C86 0.095(6) 0.046(4) 0.099(6) 0.001(4) 0.051(5) -0.004(4) C106 0.049(4) 0.105(7) 0.125(8) 0.053(7) 0.012(4) 0.010(5) C88 0.068(5) 0.076(5) 0.087(5) 0.018(4) 0.033(4) -0.004(4) C108 0.082(6) 0.115(8) 0.057(4) 0.011(4) 0.028(4) 0.011(5) C90 0.078(5) 0.044(4) 0.120(7) -0.002(4) 0.048(5) 0.003(4) N19 0.040(7) 0.060(8) 0.21(2) 0.028(10) 0.050(10) -0.001(7) C89 0.117(7) 0.065(5) 0.073(5) 0.000(4) 0.036(5) -0.018(5) C107 0.103(7) 0.100(7) 0.075(5) 0.025(5) 0.034(5) 0.003(6) O22 0.121(14) 0.066(8) 0.25(2) -0.059(11) 0.131(16) -0.045(9) C87 0.133(9) 0.076(6) 0.104(7) -0.008(5) 0.064(7) 0.009(6) O21 0.130(14) 0.062(8) 0.194(18) 0.026(9) 0.061(13) 0.006(9) C93 0.121(6) 0.042(3) 0.063(3) -0.017(3) -0.030(3) 0.030(3) C95 0.121(6) 0.042(3) 0.063(3) -0.017(3) -0.030(3) 0.030(3) C92 0.121(6) 0.042(3) 0.063(3) -0.017(3) -0.030(3) 0.030(3) C91 0.121(6) 0.042(3) 0.063(3) -0.017(3) -0.030(3) 0.030(3) O16 0.099(6) 0.100(7) 0.135(9) 0.053(7) -0.010(6) -0.012(6) C94 0.121(6) 0.042(3) 0.063(3) -0.017(3) -0.030(3) 0.030(3) N14 0.099(6) 0.100(7) 0.135(9) 0.053(7) -0.010(6) -0.012(6) C96 0.121(6) 0.042(3) 0.063(3) -0.017(3) -0.030(3) 0.030(3) O15 0.099(6) 0.100(7) 0.135(9) 0.053(7) -0.010(6) -0.012(6) O28 0.039(5) 0.069(7) 0.074(7) 0.000 -0.006(5) 0.000 C129 0.049(5) 0.051(5) 0.041(5) -0.004(4) -0.007(4) 0.014(4) C117 0.080(12) 0.045(8) 0.090(13) 0.018(9) -0.027(10) -0.008(8) C116 0.074(9) 0.055(7) 0.040(6) 0.008(5) 0.003(5) 0.003(7) C118 0.081(11) 0.052(8) 0.081(11) 0.013(8) -0.005(8) 0.001(8) N15 0.085(5) 0.101(6) 0.076(4) -0.024(4) 0.007(3) 0.011(4) C115 0.069(8) 0.020(4) 0.052(6) 0.000(4) 0.013(5) -0.005(5) O17 0.085(5) 0.101(6) 0.076(4) -0.024(4) 0.007(3) 0.011(4) O18 0.085(5) 0.101(6) 0.076(4) -0.024(4) 0.007(3) 0.011(4) C120 0.067(9) 0.063(9) 0.054(7) -0.022(6) 0.012(6) -0.011(7) C119 0.049(9) 0.132(18) 0.069(9) 0.037(10) -0.002(8) -0.029(11) O24 0.103(11) 0.074(9) 0.090(9) -0.032(7) 0.050(8) -0.021(8) N18 0.068(7) 0.046(5) 0.051(6) -0.016(4) 0.012(5) -0.007(5) O23 0.076(8) 0.192(18) 0.060(6) -0.017(8) -0.001(6) -0.032(10) C97 0.061(4) 0.069(5) 0.091(5) -0.003(4) 0.016(4) 0.002(4) C98 0.061(4) 0.069(5) 0.091(5) -0.003(4) 0.016(4) 0.002(4) C102 0.061(4) 0.069(5) 0.091(5) -0.003(4) 0.016(4) 0.002(4) C99 0.061(4) 0.069(5) 0.091(5) -0.003(4) 0.016(4) 0.002(4) C101 0.061(4) 0.069(5) 0.091(5) -0.003(4) 0.016(4) 0.002(4) C100 0.061(4) 0.069(5) 0.091(5) -0.003(4) 0.016(4) 0.002(4) O27 0.058(6) 0.081(7) 0.065(6) 0.022(5) 0.006(4) 0.012(5) C127 0.098(13) 0.050(8) 0.054(8) 0.017(7) 0.033(8) 0.027(9) O29 0.097(9) 0.101(10) 0.080(7) 0.009(7) 0.029(7) -0.016(8) C128 0.097(9) 0.101(10) 0.080(7) 0.009(7) 0.029(7) -0.016(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O5 C47 1.198(6) . ? O4 C22 1.212(6) . ? O7 C56 1.218(6) . ? O3 C24 1.210(6) . ? O8 C52 1.206(6) . ? O6 C55 1.201(6) . ? O2 C16 1.207(6) . ? O1 C19 1.197(6) . ? N9 C47 1.399(6) . ? N9 C55 1.396(6) . ? N9 C42 1.472(5) . ? O10 C72 1.191(7) . ? N2 C5 1.259(6) . ? N2 C58 1.465(5) . ? O12 C75 1.223(7) . ? N5 C24 1.393(6) . ? N5 C22 1.392(6) . ? N5 C26 1.473(6) . ? N6 C27 1.440(6) . ? N6 C32 1.259(6) . ? N7 C36 1.270(6) . ? N7 C41 1.461(6) . ? O11 C77 1.198(7) . ? N11 C75 1.394(7) . ? N11 C77 1.397(7) . ? N11 C79 1.483(7) . ? N10 C57 1.481(5) . ? N10 C52 1.395(6) . ? N10 C56 1.395(6) . ? N1 C1 1.267(7) . ? N1 C10 1.462(6) . ? N4 C11 1.471(6) . ? N4 C19 1.399(6) . ? N4 C16 1.400(6) . ? N8 C39 1.275(7) . ? N8 C80 1.449(6) . ? O26 N17 1.231(7) . ? O9 C69 1.215(7) . ? N17 O25 1.229(7) . ? N17 C109 1.480(8) . ? N3 C8 1.252(7) . ? N3 C63 1.470(7) . ? C47 C48 1.507(6) . ? N12 C72 1.404(7) . ? N12 C69 1.378(8) . ? N12 C64 1.472(7) . ? C57 C58 1.539(6) . ? C57 C62 1.529(6) . ? C24 C23 1.482(6) . ? C33 C34 1.374(7) . ? C33 C40 1.396(6) . ? C33 C32 1.483(6) . ? C22 C21 1.491(6) . ? C48 C49 1.392(6) . ? C48 C54 1.394(6) . ? C51 C50 1.394(6) . ? C51 C52 1.488(6) . ? C51 C53 1.397(7) . ? C5 C4 1.471(6) . ? C35 C34 1.403(7) . ? C35 C36 1.463(6) . ? C35 C37 1.380(6) . ? C55 C54 1.494(6) . ? C50 C49 1.380(6) . ? C50 C56 1.493(6) . ? C27 C26 1.527(6) . ? C27 C28 1.534(6) . ? C42 C41 1.536(5) . ? C42 C43 1.529(6) . ? C11 C10 1.522(6) . ? C11 C12 1.526(7) . ? C75 C74 1.494(8) . ? C4 C3 1.385(7) . ? C4 C6 1.394(7) . ? C21 C23 1.392(6) . ? C21 C20 1.373(7) . ? C53 C54 1.384(6) . ? C39 C38 1.470(6) . ? C58 C59 1.535(6) . ? C23 C25 1.383(6) . ? C40 C38 1.394(7) . ? C59 C60 1.530(7) . ? C17 C18 1.392(6) . ? C17 C16 1.478(6) . ? C17 C25 1.382(7) . ? C62 C61 1.528(6) . ? C38 C37 1.399(7) . ? C41 C46 1.530(6) . ? C19 C18 1.493(6) . ? C26 C31 1.521(6) . ? C1 C2 1.479(7) . ? C7 C8 1.478(7) . ? C7 C6 1.396(6) . ? C7 C9 1.400(7) . ? C18 C20 1.391(7) . ? C29 C28 1.520(7) . ? C29 C30 1.517(8) . ? C2 C3 1.411(6) . ? C2 C9 1.394(7) . ? C72 C71 1.495(8) . ? C10 C15 1.538(6) . ? C77 C76 1.483(8) . ? N13 O13 1.235(9) . ? N13 O14 1.201(9) . ? N13 C85 1.484(9) . ? C109 C110 1.377(9) . ? C109 C114 1.382(8) . ? C79 C80 1.521(7) . ? C79 C84 1.534(7) . ? C14 C15 1.530(7) . ? C14 C13 1.497(8) . ? C61 C60 1.510(8) . ? C30 C31 1.534(7) . ? C43 C44 1.521(7) . ? C44 C45 1.510(7) . ? C45 C46 1.529(7) . ? C69 C70 1.485(8) . ? C110 C111 1.392(10) . ? C13 C12 1.520(7) . ? C70 C71 1.409(7) . ? C70 C78 1.384(9) . ? C63 C64 1.542(6) . ? C63 C68 1.531(9) . ? C74 C76 1.395(7) . ? C74 C73 1.391(8) . ? C76 C78 1.380(8) . ? C81 C80 1.536(8) . ? C81 C82 1.536(8) . ? C114 C113 1.384(10) . ? C71 C73 1.388(8) . ? C112 C113 1.386(10) . ? C112 C111 1.380(9) . ? N16 O19 1.233(11) . ? N16 O20 1.215(9) . ? N16 C103 1.440(12) . ? C64 C65 1.538(7) . ? C84 C83 1.526(8) . ? C66 C65 1.517(9) . ? C66 C67 1.533(8) . ? C83 C82 1.543(9) . ? C67 C68 1.553(10) . ? C104 C103 1.377(12) . ? C104 C105 1.348(14) . ? C103 C108 1.391(10) . ? C85 C86 1.341(11) . ? C85 C90 1.363(11) . ? C105 C106 1.437(15) . ? C122 C121 1.362(13) . ? C122 C123 1.386(12) . ? C86 C87 1.437(13) . ? C106 C107 1.366(17) . ? C88 C89 1.351(13) . ? C88 C87 1.352(14) . ? C108 C107 1.350(15) . ? C90 C89 1.366(12) . ? C124 C123 1.384(13) . ? C124 C125 1.409(14) . ? C121 N19 1.39(2) . ? C121 C126 1.409(15) . ? N19 O22 1.18(3) . ? N19 O21 1.21(2) . ? C125 C126 1.376(15) . ? C93 C92 1.300(17) . ? C93 C94 1.365(15) . ? C95 C94 1.364(16) . ? C95 C96 1.335(18) . ? C92 C91 1.370(16) . ? C91 N14 1.47(3) . ? C91 C96 1.366(15) . ? O16 N14 1.16(3) . ? N14 O15 1.26(3) . ? O28 C129 1.281(10) 2_657 ? O28 C129 1.281(10) . ? C117 C116 1.400(19) . ? C117 C118 1.39(2) . ? C116 C115 1.367(14) . ? C118 C119 1.384(17) . ? N15 O17 1.24(2) . ? N15 O18 1.220(19) . ? N15 C97 1.46(2) . ? C115 C120 1.377(14) . ? C115 N18 1.504(18) . ? C120 C119 1.409(16) . ? O24 N18 1.206(17) . ? N18 O23 1.150(16) . ? C97 C98 1.363(17) . ? C97 C102 1.374(17) . ? C98 C99 1.360(18) . ? C102 C101 1.36(2) . ? C99 C100 1.352(18) . ? C101 C100 1.35(2) . ? O27 C127 1.45(2) . ? O29 C128 1.45(3) . ? C128 C128 1.00(5) 2_656 ? 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 C47 N9 C42 122.5(4) . . ? C55 N9 C47 112.5(4) . . ? C55 N9 C42 124.7(4) . . ? C5 N2 C58 117.0(4) . . ? C24 N5 C26 122.0(4) . . ? C22 N5 C24 111.7(4) . . ? C22 N5 C26 126.4(4) . . ? C32 N6 C27 117.8(4) . . ? C36 N7 C41 115.2(4) . . ? C75 N11 C77 111.0(4) . . ? C75 N11 C79 127.1(4) . . ? C77 N11 C79 121.8(4) . . ? C52 N10 C57 122.1(4) . . ? C56 N10 C57 126.0(4) . . ? C56 N10 C52 111.9(4) . . ? C1 N1 C10 119.8(4) . . ? C19 N4 C11 123.6(4) . . ? C19 N4 C16 111.7(4) . . ? C16 N4 C11 124.2(4) . . ? C39 N8 C80 116.9(4) . . ? O26 N17 C109 118.1(5) . . ? O25 N17 O26 124.5(6) . . ? O25 N17 C109 117.5(5) . . ? C8 N3 C63 114.6(5) . . ? O5 C47 N9 125.9(4) . . ? O5 C47 C48 128.4(4) . . ? N9 C47 C48 105.7(4) . . ? C72 N12 C64 123.7(5) . . ? C69 N12 C72 111.9(5) . . ? C69 N12 C64 124.2(5) . . ? N10 C57 C58 110.5(4) . . ? N10 C57 C62 111.0(3) . . ? C62 C57 C58 113.1(4) . . ? O3 C24 N5 125.7(4) . . ? O3 C24 C23 128.0(4) . . ? N5 C24 C23 106.3(4) . . ? C34 C33 C40 120.0(4) . . ? C34 C33 C32 119.5(4) . . ? C40 C33 C32 120.1(4) . . ? O4 C22 N5 127.0(4) . . ? O4 C22 C21 126.7(4) . . ? N5 C22 C21 106.3(4) . . ? C49 C48 C47 130.5(4) . . ? C49 C48 C54 122.0(4) . . ? C54 C48 C47 107.5(4) . . ? C50 C51 C52 108.4(4) . . ? C50 C51 C53 122.7(4) . . ? C53 C51 C52 128.9(4) . . ? N2 C5 C4 122.9(4) . . ? C34 C35 C36 121.7(4) . . ? C37 C35 C34 119.1(4) . . ? C37 C35 C36 118.8(4) . . ? O6 C55 N9 126.3(4) . . ? O6 C55 C54 128.1(4) . . ? N9 C55 C54 105.6(4) . . ? C51 C50 C56 107.4(4) . . ? C49 C50 C51 122.3(4) . . ? C49 C50 C56 130.3(4) . . ? O8 C52 N10 125.8(4) . . ? O8 C52 C51 128.3(4) . . ? N10 C52 C51 105.9(4) . . ? C33 C34 C35 120.5(4) . . ? N6 C27 C26 109.0(4) . . ? N6 C27 C28 109.7(4) . . ? C26 C27 C28 108.6(4) . . ? N9 C42 C41 112.1(3) . . ? N9 C42 C43 112.0(4) . . ? C43 C42 C41 109.8(4) . . ? C50 C49 C48 115.5(4) . . ? N4 C11 C10 110.8(4) . . ? N4 C11 C12 110.1(4) . . ? C10 C11 C12 113.9(4) . . ? O12 C75 N11 125.2(5) . . ? O12 C75 C74 127.9(5) . . ? N11 C75 C74 106.9(4) . . ? C3 C4 C5 118.5(4) . . ? C3 C4 C6 119.8(4) . . ? C6 C4 C5 121.6(4) . . ? C23 C21 C22 107.5(4) . . ? C20 C21 C22 129.1(4) . . ? C20 C21 C23 123.3(4) . . ? C54 C53 C51 114.5(4) . . ? C48 C54 C55 108.7(4) . . ? C53 C54 C48 123.0(4) . . ? C53 C54 C55 128.3(4) . . ? N8 C39 C38 122.5(4) . . ? O7 C56 N10 126.0(4) . . ? O7 C56 C50 127.6(4) . . ? N10 C56 C50 106.4(4) . . ? N2 C58 C57 108.6(4) . . ? N2 C58 C59 108.3(3) . . ? C59 C58 C57 109.3(4) . . ? C21 C23 C24 108.2(4) . . ? C25 C23 C24 129.0(4) . . ? C25 C23 C21 122.6(4) . . ? N7 C36 C35 123.3(4) . . ? C38 C40 C33 120.4(4) . . ? C60 C59 C58 112.5(4) . . ? C18 C17 C16 108.4(4) . . ? C25 C17 C18 122.5(4) . . ? C25 C17 C16 128.9(4) . . ? C61 C62 C57 111.0(4) . . ? C40 C38 C39 119.3(4) . . ? C40 C38 C37 118.7(4) . . ? C37 C38 C39 121.8(4) . . ? N7 C41 C42 111.7(4) . . ? N7 C41 C46 106.4(4) . . ? C46 C41 C42 109.5(4) . . ? O1 C19 N4 125.8(4) . . ? O1 C19 C18 128.3(4) . . ? N4 C19 C18 105.9(4) . . ? N5 C26 C27 111.1(4) . . ? N5 C26 C31 111.7(4) . . ? C31 C26 C27 112.4(4) . . ? N1 C1 C2 119.8(4) . . ? N6 C32 C33 121.6(4) . . ? C6 C7 C8 117.5(4) . . ? C6 C7 C9 119.2(4) . . ? C9 C7 C8 123.1(4) . . ? C17 C18 C19 107.8(4) . . ? C20 C18 C17 123.1(4) . . ? C20 C18 C19 128.8(4) . . ? C30 C29 C28 111.7(4) . . ? C3 C2 C1 120.2(4) . . ? C9 C2 C1 120.8(4) . . ? C9 C2 C3 118.9(4) . . ? C29 C28 C27 112.0(4) . . ? O10 C72 N12 125.3(5) . . ? O10 C72 C71 128.6(5) . . ? N12 C72 C71 106.2(5) . . ? N1 C10 C11 107.9(4) . . ? N1 C10 C15 107.4(4) . . ? C11 C10 C15 109.7(4) . . ? O11 C77 N11 125.8(5) . . ? O11 C77 C76 127.6(5) . . ? N11 C77 C76 106.6(5) . . ? O13 N13 C85 116.4(6) . . ? O14 N13 O13 124.8(7) . . ? O14 N13 C85 118.8(7) . . ? C110 C109 N17 118.6(5) . . ? C110 C109 C114 122.7(6) . . ? C114 C109 N17 118.7(6) . . ? O2 C16 N4 126.1(4) . . ? O2 C16 C17 127.6(4) . . ? N4 C16 C17 106.2(4) . . ? N11 C79 C80 111.8(4) . . ? N11 C79 C84 110.3(4) . . ? C80 C79 C84 112.8(4) . . ? N3 C8 C7 123.5(5) . . ? C13 C14 C15 111.4(4) . . ? C60 C61 C62 111.2(4) . . ? C35 C37 C38 121.3(4) . . ? C4 C3 C2 120.7(4) . . ? C21 C20 C18 113.9(4) . . ? C29 C30 C31 110.8(4) . . ? C44 C43 C42 110.3(4) . . ? C45 C44 C43 111.0(4) . . ? C14 C15 C10 111.8(4) . . ? C44 C45 C46 110.2(4) . . ? C4 C6 C7 120.6(4) . . ? C2 C9 C7 120.8(4) . . ? C17 C25 C23 114.5(4) . . ? O9 C69 N12 126.5(6) . . ? O9 C69 C70 126.6(6) . . ? N12 C69 C70 106.9(5) . . ? C109 C110 C111 118.2(5) . . ? C14 C13 C12 110.9(4) . . ? C13 C12 C11 110.5(4) . . ? C71 C70 C69 107.8(5) . . ? C78 C70 C69 129.5(5) . . ? C78 C70 C71 122.7(5) . . ? C61 C60 C59 110.5(4) . . ? C26 C31 C30 109.5(4) . . ? N3 C63 C64 109.5(4) . . ? N3 C63 C68 107.7(5) . . ? C68 C63 C64 110.6(5) . . ? C76 C74 C75 107.1(5) . . ? C73 C74 C75 130.7(5) . . ? C73 C74 C76 122.2(5) . . ? C74 C76 C77 108.3(5) . . ? C78 C76 C77 128.7(5) . . ? C78 C76 C74 122.9(6) . . ? C80 C81 C82 111.8(5) . . ? C109 C114 C113 118.1(6) . . ? C45 C46 C41 112.5(4) . . ? C70 C71 C72 107.2(5) . . ? C73 C71 C72 131.1(5) . . ? C73 C71 C70 121.7(5) . . ? N8 C80 C79 109.1(4) . . ? N8 C80 C81 107.9(4) . . ? C79 C80 C81 110.2(5) . . ? C111 C112 C113 120.2(6) . . ? O19 N16 C103 118.8(7) . . ? O20 N16 O19 121.4(10) . . ? O20 N16 C103 119.7(9) . . ? C114 C113 C112 120.5(6) . . ? N12 C64 C63 111.2(4) . . ? N12 C64 C65 110.4(5) . . ? C65 C64 C63 111.6(4) . . ? C76 C78 C70 115.1(5) . . ? C71 C73 C74 115.4(5) . . ? C112 C111 C110 120.3(6) . . ? C83 C84 C79 110.7(4) . . ? C65 C66 C67 110.8(5) . . ? C84 C83 C82 110.8(5) . . ? C66 C65 C64 112.1(5) . . ? C66 C67 C68 108.5(6) . . ? C105 C104 C103 119.4(7) . . ? C81 C82 C83 108.5(5) . . ? C63 C68 C67 111.6(6) . . ? C104 C103 N16 119.2(6) . . ? C104 C103 C108 122.8(8) . . ? C108 C103 N16 117.9(8) . . ? C86 C85 N13 116.8(7) . . ? C86 C85 C90 121.8(7) . . ? C90 C85 N13 121.2(7) . . ? C104 C105 C106 118.5(10) . . ? C121 C122 C123 124.0(10) . . ? C85 C86 C87 118.2(8) . . ? C107 C106 C105 120.2(9) . . ? C89 C88 C87 121.8(8) . . ? C107 C108 C103 117.8(10) . . ? C85 C90 C89 119.6(8) . . ? C123 C124 C125 115.5(11) . . ? C122 C121 N19 119.2(12) . . ? C122 C121 C126 117.5(12) . . ? N19 C121 C126 123.4(13) . . ? C124 C123 C122 120.2(10) . . ? O22 N19 C121 118.8(15) . . ? O22 N19 O21 116(2) . . ? O21 N19 C121 125(2) . . ? C126 C125 C124 124.6(12) . . ? C88 C89 C90 119.8(8) . . ? C125 C126 C121 118.2(14) . . ? C108 C107 C106 121.3(9) . . ? C88 C87 C86 118.3(9) . . ? C92 C93 C94 119.4(16) . . ? C96 C95 C94 119.3(15) . . ? C93 C92 C91 119.3(15) . . ? C92 C91 N14 119.9(16) . . ? C96 C91 C92 122.1(17) . . ? C96 C91 N14 118.0(17) . . ? C95 C94 C93 121.5(18) . . ? O16 N14 C91 118.1(19) . . ? O16 N14 O15 126(3) . . ? O15 N14 C91 115(2) . . ? C95 C96 C91 117.9(16) . . ? C129 O28 C129 143.5(14) 2_657 . ? C118 C117 C116 118(2) . . ? C115 C116 C117 117.9(16) . . ? C119 C118 C117 122(2) . . ? O17 N15 C97 116.9(14) . . ? O18 N15 O17 122.2(16) . . ? O18 N15 C97 120.7(15) . . ? C116 C115 C120 125.8(13) . . ? C116 C115 N18 117.6(11) . . ? C120 C115 N18 116.5(10) . . ? C115 C120 C119 115.5(13) . . ? C118 C119 C120 120.3(17) . . ? O24 N18 C115 115.1(12) . . ? O23 N18 C115 119.0(12) . . ? O23 N18 O24 125.7(15) . . ? C98 C97 N15 119.3(15) . . ? C98 C97 C102 121.6(17) . . ? C102 C97 N15 119.1(14) . . ? C99 C98 C97 118.3(19) . . ? C101 C102 C97 119(2) . . ? C100 C99 C98 119.8(18) . . ? C100 C101 C102 119(3) . . ? C101 C100 C99 122(2) . . ? C128 C128 O29 133(3) 2_656 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O27 H27A N2 0.84 2.00 2.825(11) 166.8 . C128 H12J O29 0.96 1.52 2.26(3) 129.7 2_656 _shelx_res_file ; hh_plcycage99_130k_0m.res created by SHELXL-2014/7 TITL hh_plcycage99_130k_0m_a.res in C2 REM Old TITL HH_PlcyCage99_130K_0m in C2 REM SHELXT solution in C2: R1 0.153, Rweak 0.041, Alpha 0.008 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.236 ( 0.054 ) from 6773 Parsons' quotients REM Formula found by SHELXT: C247 N26 O48 CELL 1.54178 31.8864 17.2148 20.9689 90 102.403 90 ZERR 4 0.0019 0.001 0.0012 0 0.003 0 LATT -7 SYMM -X,+Y,-Z SFAC C H N O UNIT 462 432.4 68 92.8 EQIV $1 1-X,+Y,1-Z SADI C120 C115 C116 C115 C116 C117 C118 C117 C118 C119 C120 C119 SADI C95 C94 C95 C96 C93 C94 C92 C93 C91 C92 C91 C96 SADI C126 C125 C125 C124 C123 C124 C123 C122 C121 C122 C126 C121 SADI C102 C97 C102 C101 C100 C99 C98 C97 C98 C99 C100 C101 C100 C99 FLAT C120 C115 C116 C117 C118 C119 N18 FLAT C93 C92 C91 C96 C95 C94 N14 O16 O15 FLAT C121 C126 C125 C124 C123 C122 FLAT N15 C97 C98 C99 C100 C101 C102 ISOR C125 C126 C121 C122 C123 C124 EADP O15 O16 N14 EADP C128 O29 EADP C97 C98 C99 C100 C101 C102 EADP C92 C93 C94 C95 C96 C91 EADP O17 N15 O18 EADP O16 N14 O15 L.S. 10 PLAN 3 SIZE 0.05 0.07 0.25 TEMP -143.15 HTAB O27 N2 HTAB C128 O29_$1 list 4 fmap 2 53 acta OMIT 1 1 1 OMIT 2 0 2 OMIT 2 0 1 OMIT -1 1 2 OMIT 3 -1 -1 OMIT -12 0 5 OMIT 4 0 0 OMIT 4 0 3 OMIT -4 0 1 OMIT 1 -1 -2 OMIT 4 0 2 OMIT -1 -1 -1 OMIT -2 0 1 OMIT -3 1 1 OMIT -4 0 3 OMIT -6 0 4 OMIT -3 1 2 OMIT -3 -1 -2 OMIT -2 0 3 OMIT -3 1 2 OMIT 3 -1 -2 OMIT 3 1 2 REM REM REM WGHT 0.166500 7.306100 FVAR 0.04642 O5 4 0.440833 0.319249 1.040231 11.00000 0.03688 0.02932 = 0.03787 0.00141 -0.00443 0.00189 O4 4 0.652394 0.315914 0.901217 11.00000 0.05653 0.02927 = 0.02523 0.00186 0.01430 0.00433 O7 4 0.452895 0.670439 1.056049 11.00000 0.03653 0.02878 = 0.03690 -0.00085 -0.00200 -0.00200 O3 4 0.677551 0.309100 0.693975 11.00000 0.05439 0.03433 = 0.03571 -0.00827 0.02126 -0.00573 O8 4 0.328596 0.687292 0.898758 11.00000 0.03477 0.03062 = 0.03983 0.00177 -0.00064 0.00536 O6 4 0.320301 0.341630 0.877589 11.00000 0.03102 0.03579 = 0.04453 -0.00480 -0.00674 0.00134 O2 4 0.669143 0.653778 0.683134 11.00000 0.05245 0.03398 = 0.02868 0.00043 0.01568 -0.00521 O1 4 0.635569 0.659757 0.884576 11.00000 0.06659 0.03390 = 0.04140 -0.00236 0.02977 0.01131 N9 3 0.381288 0.309556 0.955210 11.00000 0.02986 0.02609 = 0.02357 -0.00087 0.00509 0.00108 O10 4 0.415221 0.675084 0.427803 11.00000 0.05727 0.04470 = 0.05805 -0.00432 0.02428 0.00020 N2 3 0.429222 0.798772 0.891919 11.00000 0.03453 0.02842 = 0.02763 0.00065 0.00857 0.00134 O12 4 0.438807 0.324869 0.413182 11.00000 0.05880 0.04968 = 0.06691 -0.00247 0.03881 0.00561 N5 3 0.666837 0.290783 0.798793 11.00000 0.03084 0.02702 = 0.02877 -0.00484 0.00818 0.00149 N6 3 0.598780 0.181163 0.785592 11.00000 0.02680 0.02777 = 0.03019 -0.00150 0.00567 -0.00140 N7 3 0.417896 0.213103 0.863610 11.00000 0.02758 0.03235 = 0.03002 -0.00458 0.00764 -0.00242 O11 4 0.317887 0.292761 0.494687 11.00000 0.04409 0.05410 = 0.07957 0.00908 0.03130 -0.00024 N11 3 0.380290 0.287265 0.455559 11.00000 0.03795 0.04211 = 0.03073 -0.00063 0.00895 0.00355 N10 3 0.391232 0.700156 0.977984 11.00000 0.03159 0.02388 = 0.02521 0.00229 0.00691 0.00059 N1 3 0.586567 0.797470 0.754088 11.00000 0.03124 0.03453 = 0.03290 0.00211 0.01188 0.00127 N4 3 0.653017 0.678637 0.784218 11.00000 0.04262 0.02542 = 0.02920 0.00126 0.01004 0.00412 N8 3 0.429702 0.196546 0.564083 11.00000 0.03516 0.04515 = 0.02716 0.00091 0.00730 0.00243 O26 4 0.733017 0.590705 0.900741 11.00000 0.04958 0.06939 = 0.06369 0.00822 0.01161 -0.00141 O9 4 0.295774 0.633171 0.510195 11.00000 0.05550 0.05887 = 0.07219 0.00186 0.02978 0.01489 N17 3 0.730015 0.555271 0.950560 11.00000 0.03520 0.05924 = 0.04812 -0.01132 0.00517 -0.00242 O25 4 0.717484 0.584160 0.996743 11.00000 0.06850 0.07154 = 0.06137 -0.01177 0.01889 0.01203 N3 3 0.392357 0.776758 0.582194 11.00000 0.04233 0.05323 = 0.03020 -0.01046 0.00437 0.00362 C47 1 0.412755 0.348847 1.000503 11.00000 0.02864 0.02730 = 0.03062 -0.00125 0.00693 -0.00249 N12 3 0.354312 0.675198 0.470518 11.00000 0.04450 0.04831 = 0.02991 -0.00507 0.00964 0.00674 C57 1 0.391588 0.786121 0.981090 11.00000 0.03165 0.02228 = 0.02992 0.00176 0.00822 0.00138 AFIX 13 H57 2 0.365929 0.805000 0.948588 11.00000 -1.20000 AFIX 0 C24 1 0.669331 0.334296 0.743737 11.00000 0.02941 0.02786 = 0.03216 -0.00484 0.00837 -0.00136 C33 1 0.525644 0.221752 0.773705 11.00000 0.02781 0.03491 = 0.03240 0.00126 0.00371 0.00258 C22 1 0.655968 0.336747 0.847416 11.00000 0.03466 0.02511 = 0.03184 -0.00396 0.00893 0.00243 C48 1 0.403039 0.434009 0.989242 11.00000 0.02634 0.02677 = 0.02675 0.00167 0.00601 0.00212 C51 1 0.369934 0.575487 0.946995 11.00000 0.02693 0.02627 = 0.03094 0.00067 0.00611 0.00254 C5 1 0.464168 0.785469 0.875194 11.00000 0.03286 0.03379 = 0.02520 -0.00190 0.00551 -0.00087 AFIX 43 H5 2 0.489729 0.782899 0.908179 11.00000 -1.20000 AFIX 0 C35 1 0.449690 0.228979 0.770210 11.00000 0.02947 0.04187 = 0.03155 -0.00086 0.00892 0.00226 C55 1 0.351650 0.360012 0.917569 11.00000 0.02646 0.03123 = 0.03046 -0.00340 0.00486 0.00277 C50 1 0.406917 0.569855 0.996252 11.00000 0.02540 0.02614 = 0.02457 0.00031 0.00397 -0.00142 C52 1 0.359015 0.659118 0.935778 11.00000 0.03138 0.02768 = 0.02520 0.00200 0.00701 0.00378 C34 1 0.492360 0.227510 0.805565 11.00000 0.03355 0.03756 = 0.02755 0.00084 0.00767 0.00094 AFIX 43 H34 2 0.498279 0.230520 0.851873 11.00000 -1.20000 AFIX 0 C27 1 0.639767 0.163506 0.827301 11.00000 0.02765 0.02845 = 0.02727 -0.00206 0.00543 0.00326 AFIX 13 H27 2 0.639929 0.180079 0.873061 11.00000 -1.20000 AFIX 0 C42 1 0.378232 0.224222 0.952852 11.00000 0.02990 0.02364 = 0.02690 -0.00405 0.00545 0.00198 AFIX 13 H42 2 0.404067 0.203102 0.983682 11.00000 -1.20000 AFIX 0 C49 1 0.424654 0.499274 1.018852 11.00000 0.02375 0.02872 = 0.02654 0.00095 0.00323 0.00069 AFIX 43 H49 2 0.449898 0.495483 1.052340 11.00000 -1.20000 AFIX 0 C11 1 0.661322 0.762758 0.788657 11.00000 0.03792 0.02673 = 0.03066 -0.00567 0.01056 0.00041 AFIX 13 H11 2 0.657432 0.780138 0.832523 11.00000 -1.20000 AFIX 0 C75 1 0.406731 0.340972 0.433627 11.00000 0.04236 0.04844 = 0.03053 -0.00176 0.01457 0.00047 C4 1 0.467164 0.773731 0.806835 11.00000 0.03511 0.03457 = 0.03046 -0.00299 0.00956 -0.00221 C21 1 0.651292 0.417531 0.821183 11.00000 0.02708 0.02957 = 0.02945 0.00034 0.00793 0.00267 C53 1 0.348414 0.510404 0.916249 11.00000 0.02677 0.03118 = 0.03216 -0.00184 0.00137 0.00094 AFIX 43 H53 2 0.323451 0.514187 0.882242 11.00000 -1.20000 AFIX 0 C54 1 0.366430 0.439957 0.939372 11.00000 0.02445 0.02962 = 0.03048 -0.00014 0.00587 0.00130 C39 1 0.466935 0.211515 0.598325 11.00000 0.03043 0.05001 = 0.03296 0.00394 0.01063 0.00632 AFIX 43 H39 2 0.490295 0.215911 0.577041 11.00000 -1.20000 AFIX 0 C56 1 0.421179 0.650603 1.015897 11.00000 0.02942 0.02510 = 0.02602 0.00068 0.00480 0.00203 C58 1 0.431631 0.818700 0.960533 11.00000 0.03128 0.02855 = 0.02712 0.00277 0.00793 0.00098 AFIX 13 H58 2 0.458249 0.796302 0.988551 11.00000 -1.20000 AFIX 0 C23 1 0.660463 0.415827 0.759246 11.00000 0.03081 0.02856 = 0.02531 -0.00282 0.00639 -0.00136 C36 1 0.413502 0.224547 0.802702 11.00000 0.02503 0.04545 = 0.03511 -0.00024 0.00691 0.00459 AFIX 43 H36 2 0.385295 0.230529 0.776951 11.00000 -1.20000 AFIX 0 C40 1 0.517271 0.220830 0.705579 11.00000 0.02834 0.03897 = 0.03464 -0.00016 0.01259 0.00338 AFIX 43 H40 2 0.540429 0.219234 0.683684 11.00000 -1.20000 AFIX 0 C59 1 0.431951 0.907560 0.966654 11.00000 0.04492 0.02730 = 0.04128 0.00308 0.01863 -0.00442 AFIX 23 H59A 2 0.458906 0.927979 0.956875 11.00000 -1.20000 H59B 2 0.407700 0.929209 0.933915 11.00000 -1.20000 AFIX 0 C17 1 0.655394 0.550537 0.753751 11.00000 0.03513 0.03191 = 0.02547 -0.00127 0.00784 -0.00192 C62 1 0.386925 0.814460 1.048307 11.00000 0.04043 0.02788 = 0.02760 0.00092 0.01197 0.00313 AFIX 23 H62A 2 0.359439 0.795427 1.057177 11.00000 -1.20000 H62B 2 0.410564 0.792975 1.082207 11.00000 -1.20000 AFIX 0 C38 1 0.475112 0.222238 0.669495 11.00000 0.02782 0.04609 = 0.02922 -0.00135 0.00600 0.00124 C41 1 0.378573 0.192102 0.884615 11.00000 0.02988 0.02973 = 0.02891 -0.00409 0.00892 -0.00147 AFIX 13 H41 2 0.353062 0.212080 0.852413 11.00000 -1.20000 AFIX 0 C19 1 0.642992 0.634545 0.834981 11.00000 0.03983 0.02889 = 0.03138 0.00158 0.01149 0.00682 C26 1 0.674906 0.206461 0.802210 11.00000 0.02855 0.02483 = 0.03635 -0.00570 0.00763 0.00266 AFIX 13 H26 2 0.673616 0.188098 0.756585 11.00000 -1.20000 AFIX 0 C1 1 0.554577 0.776644 0.710428 11.00000 0.03886 0.03870 = 0.03228 -0.00171 0.01320 0.00027 AFIX 43 H1 2 0.558150 0.764688 0.667685 11.00000 -1.20000 AFIX 0 C32 1 0.569823 0.207812 0.811872 11.00000 0.02987 0.02952 = 0.02942 -0.00222 0.00572 0.00002 AFIX 43 H32 2 0.576441 0.219263 0.857249 11.00000 -1.20000 AFIX 0 C7 1 0.434021 0.762793 0.691779 11.00000 0.03519 0.03672 = 0.03167 -0.00153 0.00735 0.00174 C18 1 0.645265 0.551634 0.815073 11.00000 0.03566 0.02668 = 0.02909 -0.00147 0.01097 0.00467 C29 1 0.693104 0.054917 0.863386 11.00000 0.04863 0.03181 = 0.03313 -0.00304 -0.00004 0.01382 AFIX 23 H29A 2 0.695289 0.066150 0.910290 11.00000 -1.20000 H29B 2 0.697902 -0.001440 0.858821 11.00000 -1.20000 AFIX 0 C2 1 0.511665 0.771020 0.726258 11.00000 0.03368 0.03603 = 0.03067 -0.00134 0.01119 -0.00143 C28 1 0.648375 0.075953 0.825535 11.00000 0.03779 0.02614 = 0.03275 0.00102 0.00703 0.00249 AFIX 23 H28A 2 0.626820 0.047750 0.844342 11.00000 -1.20000 H28B 2 0.645118 0.059125 0.779585 11.00000 -1.20000 AFIX 0 C72 1 0.387568 0.640784 0.446061 11.00000 0.04179 0.04447 = 0.03280 -0.00859 0.00834 0.00520 C10 1 0.628616 0.806432 0.737693 11.00000 0.03242 0.02881 = 0.03212 -0.00017 0.01171 0.00077 AFIX 13 H10 2 0.628111 0.785602 0.693017 11.00000 -1.20000 AFIX 0 C77 1 0.346446 0.324357 0.475858 11.00000 0.03684 0.05148 = 0.03690 0.00440 0.00890 0.00416 N13 3 0.543782 0.511392 0.727139 11.00000 0.04775 0.07313 = 0.05707 0.00434 0.01150 0.00178 C109 1 0.743093 0.472618 0.956053 11.00000 0.02815 0.06082 = 0.04780 -0.01397 0.00192 -0.00912 C16 1 0.659890 0.631607 0.732987 11.00000 0.03268 0.03101 = 0.02725 -0.00146 0.00972 0.00146 C79 1 0.384316 0.201419 0.455662 11.00000 0.03749 0.03880 = 0.02982 -0.00026 0.00399 0.00176 AFIX 13 H79 2 0.361311 0.180057 0.476421 11.00000 -1.20000 AFIX 0 C8 1 0.393752 0.763786 0.641370 11.00000 0.03727 0.04455 = 0.03363 -0.00744 0.00863 -0.00108 AFIX 43 H8 2 0.367535 0.754068 0.654553 11.00000 -1.20000 AFIX 0 C14 1 0.685994 0.908521 0.736931 11.00000 0.04568 0.03025 = 0.04140 -0.00296 0.01503 -0.00412 AFIX 23 H14A 2 0.690363 0.891447 0.693743 11.00000 -1.20000 H14B 2 0.691980 0.964939 0.741050 11.00000 -1.20000 AFIX 0 C61 1 0.387991 0.903106 1.051813 11.00000 0.05461 0.02913 = 0.03786 -0.00165 0.01835 0.00304 AFIX 23 H61A 2 0.362575 0.924411 1.021189 11.00000 -1.20000 H61B 2 0.386626 0.919900 1.096477 11.00000 -1.20000 AFIX 0 C37 1 0.441629 0.226179 0.702888 11.00000 0.02512 0.04963 = 0.03390 -0.00007 0.00468 0.00277 AFIX 43 H37 2 0.412777 0.226944 0.678769 11.00000 -1.20000 AFIX 0 C3 1 0.507335 0.775964 0.791697 11.00000 0.03043 0.03845 = 0.03100 -0.00301 0.00892 0.00048 AFIX 43 H3 2 0.532224 0.780874 0.825710 11.00000 -1.20000 AFIX 0 C20 1 0.642526 0.484703 0.851162 11.00000 0.03696 0.03074 = 0.02872 0.00229 0.01416 0.00173 AFIX 43 H20 2 0.635250 0.485412 0.892779 11.00000 -1.20000 AFIX 0 C30 1 0.727549 0.099922 0.839247 11.00000 0.03062 0.03799 = 0.05316 -0.01154 -0.00070 0.01210 AFIX 23 H30A 2 0.727617 0.084301 0.793832 11.00000 -1.20000 H30B 2 0.756044 0.087364 0.866769 11.00000 -1.20000 AFIX 0 C43 1 0.338537 0.194635 0.975259 11.00000 0.03691 0.03589 = 0.03008 -0.00303 0.01351 -0.00045 AFIX 23 H43A 2 0.338325 0.215631 1.019142 11.00000 -1.20000 H43B 2 0.312293 0.212996 0.944718 11.00000 -1.20000 AFIX 0 C44 1 0.338625 0.106337 0.977589 11.00000 0.04534 0.03778 = 0.03751 0.00514 0.01088 -0.00736 AFIX 23 H44A 2 0.364259 0.088195 1.009581 11.00000 -1.20000 H44B 2 0.312814 0.088005 0.992246 11.00000 -1.20000 AFIX 0 C15 1 0.639352 0.893611 0.741041 11.00000 0.04286 0.02609 = 0.03798 0.00502 0.01271 0.00233 AFIX 23 H15A 2 0.619994 0.920770 0.704628 11.00000 -1.20000 H15B 2 0.634302 0.915202 0.782503 11.00000 -1.20000 AFIX 0 C45 1 0.338975 0.072261 0.911340 11.00000 0.04338 0.02949 = 0.04836 -0.00302 0.01284 -0.00500 AFIX 23 H45A 2 0.312006 0.086049 0.880248 11.00000 -1.20000 H45B 2 0.340686 0.014928 0.914562 11.00000 -1.20000 AFIX 0 C6 1 0.430600 0.766392 0.756993 11.00000 0.02945 0.03901 = 0.03213 -0.00271 0.00908 -0.00047 AFIX 43 H6 2 0.403099 0.763815 0.767503 11.00000 -1.20000 AFIX 0 C9 1 0.474782 0.764131 0.676931 11.00000 0.03851 0.04287 = 0.03068 -0.00337 0.01146 -0.00047 AFIX 43 H9 2 0.477340 0.760301 0.632731 11.00000 -1.20000 AFIX 0 C25 1 0.662773 0.482365 0.723169 11.00000 0.03889 0.03012 = 0.02615 -0.00337 0.01185 -0.00362 AFIX 43 H25 2 0.668932 0.481271 0.680817 11.00000 -1.20000 AFIX 0 C69 1 0.327109 0.620486 0.487539 11.00000 0.04422 0.05346 = 0.03607 0.00080 0.01149 0.01169 C110 1 0.740623 0.432685 1.012036 11.00000 0.03554 0.06634 = 0.03974 -0.01749 0.00717 -0.00663 AFIX 43 H110 2 0.730191 0.457194 1.046148 11.00000 -1.20000 AFIX 0 C13 1 0.716641 0.866086 0.789537 11.00000 0.03807 0.03545 = 0.05172 -0.00679 0.00447 -0.00415 AFIX 23 H13A 2 0.713747 0.885741 0.832753 11.00000 -1.20000 H13B 2 0.746443 0.875961 0.784978 11.00000 -1.20000 AFIX 0 C12 1 0.707866 0.779266 0.785635 11.00000 0.03749 0.03122 = 0.04226 -0.00433 0.00539 0.00638 AFIX 23 H12A 2 0.727320 0.752732 0.822316 11.00000 -1.20000 H12B 2 0.713635 0.758561 0.744314 11.00000 -1.20000 AFIX 0 C70 1 0.344009 0.543086 0.474377 11.00000 0.04235 0.04643 = 0.03569 -0.00345 0.01134 0.00450 C60 1 0.428331 0.934832 1.034684 11.00000 0.05723 0.02689 = 0.04133 -0.00325 0.01255 -0.00251 AFIX 23 H60A 2 0.453712 0.916939 1.067312 11.00000 -1.20000 H60B 2 0.427762 0.992309 1.035825 11.00000 -1.20000 AFIX 0 C31 1 0.719585 0.187637 0.841645 11.00000 0.02746 0.03274 = 0.04718 -0.00995 0.00254 0.00201 AFIX 23 H31A 2 0.722137 0.204344 0.887496 11.00000 -1.20000 H31B 2 0.741365 0.216003 0.823453 11.00000 -1.20000 AFIX 0 C63 1 0.348878 0.788042 0.542325 11.00000 0.04466 0.05494 = 0.02821 -0.01071 0.00075 0.00947 AFIX 13 H63 2 0.327761 0.758096 0.561625 11.00000 -1.20000 AFIX 0 C74 1 0.389350 0.419738 0.443118 11.00000 0.03988 0.05182 = 0.02776 -0.00050 0.01229 0.00436 C76 1 0.352677 0.408932 0.468273 11.00000 0.03725 0.04968 = 0.03505 -0.00222 0.00907 0.00681 C81 1 0.430576 0.085649 0.493975 11.00000 0.06755 0.05435 = 0.03767 -0.00398 0.00135 0.02132 AFIX 23 H81A 2 0.408497 0.062046 0.514664 11.00000 -1.20000 H81B 2 0.459112 0.069193 0.519118 11.00000 -1.20000 AFIX 0 C114 1 0.758095 0.439099 0.905353 11.00000 0.04377 0.06580 = 0.04348 -0.01372 0.01227 -0.02206 AFIX 43 H114 2 0.759033 0.467734 0.866955 11.00000 -1.20000 AFIX 0 C46 1 0.377348 0.103311 0.886231 11.00000 0.03775 0.03064 = 0.04502 -0.01079 0.01053 -0.00007 AFIX 23 H46A 2 0.376021 0.083062 0.841653 11.00000 -1.20000 H46B 2 0.404188 0.083940 0.914674 11.00000 -1.20000 AFIX 0 C71 1 0.380844 0.555003 0.448634 11.00000 0.04022 0.04476 = 0.02751 -0.00204 0.00997 0.00052 C80 1 0.427152 0.174541 0.496663 11.00000 0.03728 0.05251 = 0.02829 0.00224 0.00998 0.00820 AFIX 13 H80 2 0.451250 0.198967 0.480216 11.00000 -1.20000 AFIX 0 O13 4 0.557889 0.450613 0.708518 11.00000 0.08126 0.10463 = 0.10050 -0.01321 0.03932 0.00107 C112 1 0.769892 0.321127 0.968096 11.00000 0.04031 0.05057 = 0.06221 -0.01833 0.00432 -0.01095 AFIX 43 H112 2 0.779734 0.268916 0.972602 11.00000 -1.20000 AFIX 0 N16 3 0.264001 0.026140 0.699683 11.00000 0.05447 0.11382 = 0.06909 0.02206 0.01359 0.00276 O14 4 0.551075 0.575332 0.709359 11.00000 0.08479 0.09673 = 0.11361 0.03773 0.03931 -0.00341 C113 1 0.771714 0.362611 0.912135 11.00000 0.04447 0.06021 = 0.06256 -0.02562 0.01913 -0.01796 AFIX 43 H113 2 0.782397 0.338366 0.878145 11.00000 -1.20000 AFIX 0 C64 1 0.347316 0.759649 0.472124 11.00000 0.05094 0.04416 = 0.02676 -0.00922 0.00517 0.00782 AFIX 13 H64 2 0.371147 0.785729 0.456177 11.00000 -1.20000 AFIX 0 C78 1 0.328963 0.469823 0.484902 11.00000 0.04012 0.05351 = 0.04949 0.00263 0.02071 0.00452 AFIX 43 H78 2 0.304127 0.462005 0.502302 11.00000 -1.20000 AFIX 0 C73 1 0.404576 0.493280 0.432431 11.00000 0.04885 0.04556 = 0.03427 -0.00423 0.01743 0.00413 AFIX 43 H73 2 0.429515 0.500755 0.415218 11.00000 -1.20000 AFIX 0 C111 1 0.753820 0.355463 1.017289 11.00000 0.03820 0.06415 = 0.04777 -0.00656 0.00239 -0.01394 AFIX 43 H111 2 0.751753 0.326252 1.054928 11.00000 -1.20000 AFIX 0 O19 4 0.252561 -0.023891 0.657458 11.00000 0.10191 0.09295 = 0.12436 -0.00769 0.01908 -0.00879 C84 1 0.375864 0.170435 0.385470 11.00000 0.05529 0.04571 = 0.03050 -0.00103 0.00672 0.00316 AFIX 23 H84A 2 0.346667 0.185789 0.362153 11.00000 -1.20000 H84B 2 0.396759 0.193627 0.362237 11.00000 -1.20000 AFIX 0 C66 1 0.295525 0.868238 0.427945 11.00000 0.08028 0.06252 = 0.03937 -0.00109 0.00490 0.02643 AFIX 23 H66A 2 0.267549 0.879845 0.398512 11.00000 -1.20000 H66B 2 0.318008 0.897832 0.412399 11.00000 -1.20000 AFIX 0 C83 1 0.379840 0.082089 0.385087 11.00000 0.06541 0.05104 = 0.03662 -0.00842 0.00150 0.00669 AFIX 23 H83A 2 0.375426 0.063442 0.339467 11.00000 -1.20000 H83B 2 0.357308 0.058756 0.404972 11.00000 -1.20000 AFIX 0 O20 4 0.261749 0.015267 0.756095 11.00000 0.07247 0.18500 = 0.08683 0.06289 0.01681 -0.01683 C65 1 0.304802 0.781941 0.425679 11.00000 0.06267 0.05689 = 0.03031 -0.00915 -0.00401 0.01514 AFIX 23 H65A 2 0.306136 0.767246 0.380512 11.00000 -1.20000 H65B 2 0.281024 0.752449 0.437806 11.00000 -1.20000 AFIX 0 C67 1 0.294384 0.893706 0.497626 11.00000 0.07877 0.06894 = 0.04541 -0.01468 0.00051 0.03111 AFIX 23 H67A 2 0.271259 0.865756 0.512944 11.00000 -1.20000 H67B 2 0.288572 0.950142 0.498544 11.00000 -1.20000 AFIX 0 C104 1 0.284627 0.160583 0.724283 11.00000 0.03881 0.10566 = 0.05539 0.00774 0.00910 0.01882 AFIX 43 H104 2 0.278448 0.154188 0.766318 11.00000 -1.20000 AFIX 0 C82 1 0.424442 0.056019 0.423458 11.00000 0.07402 0.06029 = 0.04480 -0.00927 0.00870 0.01670 AFIX 23 H82A 2 0.426488 -0.001359 0.423189 11.00000 -1.20000 H82B 2 0.447119 0.077498 0.402868 11.00000 -1.20000 AFIX 0 C68 1 0.338552 0.874882 0.542768 11.00000 0.06953 0.06004 = 0.04920 -0.02358 0.00462 0.01988 AFIX 23 H68A 2 0.361286 0.904646 0.528013 11.00000 -1.20000 H68B 2 0.338291 0.891303 0.587928 11.00000 -1.20000 AFIX 0 C103 1 0.279582 0.099394 0.680983 11.00000 0.04006 0.09825 = 0.04476 0.00886 0.01223 0.01008 C85 1 0.515087 0.503049 0.773855 11.00000 0.05222 0.06326 = 0.05653 -0.00225 0.01012 -0.00193 C105 1 0.298414 0.229606 0.706438 11.00000 0.03888 0.09471 = 0.10032 -0.00078 -0.00605 0.01760 AFIX 43 H105 2 0.301229 0.273052 0.734977 11.00000 -1.20000 AFIX 0 C122 1 0.252560 0.713350 0.621119 10.50000 0.04284 AFIX 43 H122 2 0.233607 0.710452 0.579509 10.50000 -1.20000 AFIX 0 C86 1 0.501267 0.568817 0.796764 11.00000 0.09517 0.04575 = 0.09918 0.00130 0.05132 -0.00366 AFIX 43 H86 2 0.510893 0.618061 0.785285 11.00000 -1.20000 AFIX 0 C106 1 0.308756 0.235964 0.643255 11.00000 0.04901 0.10471 = 0.12462 0.05346 0.01212 0.00957 AFIX 43 H106 2 0.320020 0.283226 0.630588 11.00000 -1.20000 AFIX 0 C88 1 0.461794 0.491166 0.858298 11.00000 0.06778 0.07630 = 0.08692 0.01835 0.03269 -0.00394 AFIX 43 H88 2 0.441713 0.486260 0.885606 11.00000 -1.20000 AFIX 0 C108 1 0.288650 0.105068 0.619173 11.00000 0.08183 0.11501 = 0.05679 0.01057 0.02839 0.01061 AFIX 43 H108 2 0.285255 0.061724 0.590480 11.00000 -1.20000 AFIX 0 C90 1 0.505673 0.431864 0.795523 11.00000 0.07821 0.04423 = 0.12011 -0.00187 0.04758 0.00271 AFIX 43 H90 2 0.516977 0.386236 0.780042 11.00000 -1.20000 AFIX 0 C124 1 0.288789 0.793307 0.709778 10.50000 0.04788 AFIX 43 H124 2 0.296206 0.842366 0.729782 10.50000 -1.20000 AFIX 0 C121 1 0.268265 0.645670 0.650471 10.50000 0.05400 C123 1 0.262555 0.786181 0.648279 10.50000 0.03955 AFIX 43 H123 2 0.251362 0.831357 0.624605 10.50000 -1.20000 AFIX 0 N19 3 0.257179 0.575653 0.617748 10.50000 0.04016 0.06015 = 0.20806 0.02805 0.04988 -0.00096 C125 1 0.303766 0.722882 0.740746 10.50000 0.05874 AFIX 43 H125 2 0.321443 0.725606 0.783375 10.50000 -1.20000 AFIX 0 C89 1 0.479891 0.426464 0.839630 11.00000 0.11750 0.06515 = 0.07284 0.00009 0.03612 -0.01807 AFIX 43 H89 2 0.474710 0.377351 0.857112 11.00000 -1.20000 AFIX 0 C126 1 0.294583 0.650474 0.713575 10.50000 0.07070 AFIX 43 H126 2 0.305691 0.604922 0.736745 10.50000 -1.20000 AFIX 0 C107 1 0.302437 0.174229 0.601326 11.00000 0.10313 0.09981 = 0.07472 0.02467 0.03414 0.00342 AFIX 43 H107 2 0.307855 0.180103 0.558773 11.00000 -1.20000 AFIX 0 O22 4 0.225926 0.573294 0.575710 10.50000 0.12074 0.06611 = 0.25293 -0.05859 0.13056 -0.04460 C87 1 0.471495 0.562762 0.839155 11.00000 0.13277 0.07600 = 0.10429 -0.00780 0.06361 0.00900 AFIX 43 H87 2 0.458956 0.607860 0.853361 11.00000 -1.20000 AFIX 0 O21 4 0.278906 0.517711 0.624999 10.50000 0.12959 0.06168 = 0.19401 0.02611 0.06111 0.00611 C93 1 0.429539 0.564755 0.623192 10.50000 0.12131 0.04214 = 0.06323 -0.01731 -0.03034 0.02986 AFIX 43 H93 2 0.432625 0.616001 0.608026 10.50000 -1.20000 AFIX 0 C95 1 0.441529 0.429031 0.614982 10.50000 0.12131 0.04214 = 0.06323 -0.01731 -0.03034 0.02986 AFIX 43 H95 2 0.453057 0.387264 0.594588 10.50000 -1.20000 AFIX 0 C92 1 0.406232 0.551924 0.665926 10.50000 0.12131 0.04214 = 0.06323 -0.01731 -0.03034 0.02986 AFIX 43 H92 2 0.393639 0.594010 0.684374 10.50000 -1.20000 AFIX 0 C91 1 0.400023 0.477092 0.684069 10.50000 0.12131 0.04214 = 0.06323 -0.01731 -0.03034 0.02986 O16 4 0.365995 0.513847 0.763326 10.50000 0.09857 0.10044 = 0.13479 0.05267 -0.00975 -0.01171 C94 1 0.449533 0.504003 0.600303 10.50000 0.12131 0.04214 = 0.06323 -0.01731 -0.03034 0.02986 AFIX 43 H94 2 0.469468 0.514164 0.573551 10.50000 -1.20000 AFIX 0 N14 3 0.374565 0.461794 0.733496 10.50000 0.09857 0.10044 = 0.13479 0.05267 -0.00975 -0.01171 C96 1 0.417315 0.414966 0.658328 10.50000 0.12131 0.04214 = 0.06323 -0.01731 -0.03034 0.02986 AFIX 43 H96 2 0.412265 0.363367 0.670885 10.50000 -1.20000 AFIX 0 O15 4 0.368408 0.391289 0.743890 10.50000 0.09857 0.10044 = 0.13479 0.05267 -0.00975 -0.01171 O28 4 0.500000 0.133607 1.000000 10.30000 0.03857 0.06863 = 0.07445 0.00000 -0.00650 0.00000 AFIX 3 H28 2 0.512390 0.175387 1.000330 10.60000 -1.50000 AFIX 0 C129 1 0.488187 0.110313 0.940842 10.60000 0.04891 0.05053 = 0.04146 -0.00425 -0.00706 0.01419 AFIX 3 H12C 2 0.489977 0.152183 0.911302 10.30000 -1.50000 H12D 2 0.506657 0.068723 0.933532 10.30000 -1.50000 H12E 2 0.459117 0.091953 0.933532 10.30000 -1.50000 AFIX 0 PART 1 C117 1 0.506326 1.016162 0.793078 10.50000 0.08036 0.04520 = 0.09018 0.01771 -0.02667 -0.00834 AFIX 43 H117 2 0.526821 1.029772 0.831413 10.50000 -1.20000 AFIX 0 C116 1 0.464063 0.997511 0.796143 10.50000 0.07357 0.05451 = 0.03987 0.00803 0.00302 0.00318 AFIX 43 H116 2 0.454910 0.999213 0.836348 10.50000 -1.20000 AFIX 0 C118 1 0.517617 1.014293 0.732500 10.50000 0.08082 0.05188 = 0.08121 0.01304 -0.00469 0.00106 AFIX 43 H118 2 0.545480 1.030976 0.729248 10.50000 -1.20000 AFIX 0 PART 0 PART 2 N15 3 0.400568 0.041950 0.682604 10.50000 0.08521 0.10144 = 0.07646 -0.02364 0.00712 0.01147 PART 0 PART 1 C115 1 0.436400 0.976783 0.739468 10.50000 0.06853 0.02039 = 0.05202 0.00040 0.01332 -0.00458 PART 0 PART 2 O17 4 0.382775 0.081787 0.718323 10.50000 0.08521 0.10144 = 0.07646 -0.02364 0.00712 0.01147 O18 4 0.382933 0.025428 0.626696 10.50000 0.08521 0.10144 = 0.07646 -0.02364 0.00712 0.01147 PART 0 PART 1 C120 1 0.446432 0.971123 0.678956 10.50000 0.06724 0.06299 = 0.05434 -0.02209 0.01219 -0.01054 AFIX 43 H120 2 0.425836 0.956321 0.641095 10.50000 -1.20000 AFIX 0 C119 1 0.489272 0.988748 0.676934 10.50000 0.04889 0.13152 = 0.06857 0.03682 -0.00244 -0.02909 AFIX 43 H119 2 0.498754 0.983068 0.637223 10.50000 -1.20000 AFIX 0 O24 4 0.384206 0.952881 0.796961 10.50000 0.10346 0.07412 = 0.08957 -0.03243 0.05014 -0.02068 N18 3 0.390623 0.959843 0.742631 10.50000 0.06792 0.04648 = 0.05067 -0.01598 0.01249 -0.00673 O23 4 0.365617 0.950857 0.694784 10.50000 0.07596 0.19230 = 0.06022 -0.01727 -0.00141 -0.03184 PART 0 PART 2 C97 1 0.445230 0.019860 0.708753 10.50000 0.06086 0.06868 = 0.09092 -0.00281 0.01597 0.00178 C98 1 0.467733 -0.016533 0.669062 10.50000 0.06086 0.06868 = 0.09092 -0.00281 0.01597 0.00178 AFIX 43 H98 2 0.454556 -0.028723 0.625142 10.50000 -1.20000 AFIX 0 C102 1 0.463481 0.036413 0.772826 10.50000 0.06086 0.06868 = 0.09092 -0.00281 0.01597 0.00178 AFIX 43 H102 2 0.446917 0.059484 0.800411 10.50000 -1.20000 AFIX 0 C99 1 0.509521 -0.034969 0.693880 10.50000 0.06086 0.06868 = 0.09092 -0.00281 0.01597 0.00178 AFIX 43 H99 2 0.525945 -0.060403 0.667284 10.50000 -1.20000 AFIX 0 C101 1 0.505652 0.019238 0.796134 10.50000 0.06086 0.06868 = 0.09092 -0.00281 0.01597 0.00178 AFIX 43 H101 2 0.519389 0.032538 0.839571 10.50000 -1.20000 AFIX 0 C100 1 0.527626 -0.017010 0.756491 10.50000 0.06086 0.06868 = 0.09092 -0.00281 0.01597 0.00178 AFIX 43 H100 2 0.556831 -0.030365 0.773170 10.50000 -1.20000 AFIX 0 O27 4 0.350814 0.861065 0.821841 10.50000 0.05802 0.08098 = 0.06540 0.02170 0.00619 0.01154 AFIX 147 H27A 2 0.372319 0.835497 0.840871 10.50000 -1.50000 AFIX 0 C127 1 0.364549 0.923079 0.784061 10.50000 0.09782 0.04951 = 0.05359 0.01656 0.03314 0.02721 AFIX 137 H12F 2 0.366840 0.903106 0.741177 10.50000 -1.50000 H12G 2 0.392583 0.942625 0.807119 10.50000 -1.50000 H12H 2 0.343496 0.965364 0.778388 10.50000 -1.50000 AFIX 0 PART 0 O29 4 0.454682 0.877220 0.530258 10.40000 0.09694 0.10090 = 0.07980 0.00936 0.02890 -0.01565 AFIX 3 H29 2 0.430442 0.859290 0.518388 10.40000 -1.50000 AFIX 0 C128 1 0.483983 0.837215 0.497077 10.40000 0.09694 0.10090 = 0.07980 0.00936 0.02890 -0.01565 AFIX 3 H12I 2 0.474333 0.840775 0.450547 10.40000 -1.50000 H12J 2 0.511803 0.860795 0.509927 10.40000 -1.50000 H12K 2 0.485733 0.783595 0.509927 10.40000 -1.50000 AFIX 0 HKLF 4 REM hh_plcycage99_130k_0m_a.res in C2 REM R1 = 0.0713 for 18073 Fo > 4sig(Fo) and 0.0746 for all 19234 data REM 1472 parameters refined using 78 restraints END WGHT 0.1662 7.4976 REM Highest difference peak 1.318, deepest hole -0.488, 1-sigma level 0.096 Q1 1 0.3017 0.6804 0.7367 11.00000 0.05 1.32 Q2 1 0.5000 0.6055 0.5000 10.50000 0.05 0.96 Q3 1 0.2595 0.7412 0.6411 11.00000 0.05 0.94 ; _shelx_res_checksum 56310 _shelx_hkl_file ; 2 0 0 2.16 0.15 -4 0 0 319.72 14.15 4 0 0 294.46 14.15 4 0 0 293.67 15.51 4 0 0 324.51 19.98 -4 0 0 323.75 19.99 -4 0 0 305.11 19.98 -4 0 0 298.57 15.51 -6 0 0 4.11 0.25 -6 0 0 3.59 0.29 -6 0 0 4.69 0.42 -6 0 0 3.68 0.27 6 0 0 3.36 0.29 8 0 0 28.63 1.80 -8 0 0 24.30 1.81 -8 0 0 24.81 1.16 -8 0 0 23.14 1.38 -8 0 0 27.46 1.28 8 0 0 23.80 1.38 -8 0 0 28.08 1.22 10 0 0 163.55 8.37 -10 0 0 173.20 6.84 10 0 0 161.67 7.46 -10 0 0 163.60 7.46 -10 0 0 166.93 6.96 -10 0 0 159.27 8.37 -12 0 0 15.71 0.70 -12 0 0 15.07 0.78 -12 0 0 14.68 0.62 12 0 0 14.85 0.78 12 0 0 15.02 0.92 -12 0 0 17.09 0.93 -14 0 0 36.65 2.05 14 0 0 37.32 2.07 -14 0 0 38.88 1.65 14 0 0 38.74 1.81 -14 0 0 35.59 1.47 -14 0 0 38.70 1.79 -16 0 0 0.61 0.16 -16 0 0 0.42 0.08 -16 0 0 0.32 0.18 16 0 0 0.48 0.22 -18 0 0 15.20 0.63 20 0 0 0.07 0.13 22 0 0 14.20 0.74 22 0 0 14.90 0.72 24 0 0 0.33 0.15 24 0 0 0.54 0.18 26 0 0 4.18 0.36 26 0 0 3.89 0.26 -26 0 0 3.85 0.22 -28 0 0 -0.11 0.07 28 0 0 -0.01 0.11 -30 0 0 0.41 0.09 30 0 0 0.52 0.12 32 0 0 0.40 0.10 32 0 0 0.07 0.10 34 0 0 1.20 0.14 34 0 0 1.17 0.16 34 0 0 1.36 0.14 36 0 0 0.33 0.07 -36 0 0 0.12 0.06 36 0 0 0.29 0.09 1 -1 0 41.34 1.82 -1 -1 0 30.25 2.33 3 -1 0 65.95 3.09 3 -1 0 69.88 4.37 -3 -1 0 65.60 4.37 -3 -1 0 67.63 3.39 -3 -1 0 64.79 2.85 3 -1 0 65.36 3.39 3 1 0 62.12 3.38 -3 1 0 68.36 2.85 -3 1 0 67.47 4.37 -3 1 0 69.16 3.09 -3 1 0 64.77 3.38 3 1 0 70.98 4.36 -5 -1 0 20.55 1.42 5 -1 0 18.77 1.09 5 -1 0 20.85 1.43 -5 -1 0 19.41 1.10 -5 -1 0 20.73 0.92 5 -1 0 21.70 1.01 5 -1 0 20.61 0.92 5 -1 0 20.88 1.41 5 1 0 22.42 1.40 -5 1 0 19.40 1.09 -5 1 0 22.31 1.00 -5 1 0 20.53 1.42 -5 1 0 20.59 0.92 5 1 0 19.05 1.09 -7 -1 0 132.15 5.55 7 -1 0 109.35 6.06 -7 -1 0 123.74 7.83 7 -1 0 130.09 7.82 7 -1 0 120.78 5.54 -7 -1 0 123.35 5.11 -7 -1 0 119.50 7.80 -7 -1 0 114.21 6.06 -7 1 0 118.12 5.53 -7 1 0 110.24 6.05 7 1 0 114.97 6.06 -7 1 0 111.33 4.95 -7 1 0 126.63 7.82 -7 1 0 117.01 5.10 9 -1 0 136.71 7.17 9 -1 0 151.97 6.56 -9 -1 0 141.59 6.55 9 -1 0 143.03 6.39 -9 -1 0 135.79 7.17 -9 -1 0 146.13 6.04 9 -1 0 148.68 9.24 -9 -1 0 136.79 6.38 -9 -1 0 146.46 9.26 -9 1 0 134.66 5.85 -9 1 0 141.82 5.96 -9 1 0 144.66 9.25 -9 1 0 135.60 6.38 -9 1 0 135.77 7.16 9 1 0 135.83 7.16 11 -1 0 42.71 1.94 -11 -1 0 42.63 1.94 11 -1 0 41.22 1.94 11 -1 0 41.32 2.03 11 -1 0 41.65 2.21 -11 -1 0 41.89 2.21 -11 1 0 41.91 2.20 11 1 0 40.90 2.20 -11 1 0 41.86 1.79 11 1 0 38.94 1.94 -11 1 0 40.39 1.94 -13 -1 0 20.54 1.04 13 -1 0 20.66 1.05 -13 -1 0 22.26 1.23 -13 -1 0 20.23 0.84 13 -1 0 21.99 1.23 13 1 0 21.39 1.22 -13 1 0 20.54 1.21 13 1 0 20.04 1.04 -13 1 0 20.03 0.83 -13 1 0 22.67 0.95 -13 1 0 20.92 1.04 -15 -1 0 17.91 0.73 15 -1 0 17.37 0.93 15 -1 0 19.32 1.12 -15 -1 0 19.80 1.12 -15 -1 0 18.00 0.92 -15 1 0 16.91 0.73 -15 1 0 16.89 0.92 -15 1 0 17.66 0.83 15 1 0 17.90 1.10 -15 1 0 19.19 1.10 -17 -1 0 12.45 0.54 -17 -1 0 12.56 0.71 17 -1 0 13.43 0.90 -17 -1 0 12.76 0.87 -17 1 0 12.98 0.54 19 1 0 8.46 0.48 21 -1 0 12.49 0.67 21 1 0 13.63 0.66 21 1 0 13.23 0.68 23 -1 0 2.65 0.28 23 1 0 3.30 0.28 23 1 0 2.77 0.30 25 -1 0 0.99 0.21 25 1 0 1.11 0.19 -25 1 0 1.02 0.14 25 1 0 0.96 0.14 25 1 0 1.10 0.21 27 1 0 2.95 0.33 -27 1 0 3.02 0.20 27 1 0 2.99 0.24 29 -1 0 8.49 0.42 29 1 0 8.44 0.42 29 1 0 8.88 0.53 -29 1 0 8.21 0.39 31 -1 0 1.22 0.18 31 1 0 1.37 0.15 -31 1 0 1.44 0.14 31 1 0 1.49 0.19 33 -1 0 5.16 0.26 33 -1 0 5.10 0.26 33 -1 0 5.13 0.29 -33 1 0 5.15 0.26 33 1 0 5.38 0.29 33 1 0 5.11 0.26 33 1 0 5.31 0.25 35 -1 0 0.10 0.09 35 -1 0 0.20 0.07 35 1 0 0.07 0.07 35 1 0 0.25 0.10 -35 1 0 0.20 0.07 -37 -1 0 0.60 0.08 37 -1 0 0.58 0.08 -37 1 0 0.72 0.08 37 1 0 0.73 0.08 0 -2 0 115.63 6.24 0 -2 0 132.21 8.05 0 -2 0 124.76 6.24 0 -2 0 127.79 8.04 0 -2 0 119.15 6.24 0 2 0 122.18 6.24 2 -2 0 13.63 0.64 -2 -2 0 15.90 0.99 2 -2 0 14.07 0.78 2 -2 0 16.28 1.00 -2 -2 0 13.88 0.77 -2 -2 0 14.79 1.00 2 -2 0 14.28 1.00 -2 2 0 13.26 0.77 2 2 0 14.22 0.77 -4 -2 0 81.37 4.25 4 -2 0 92.17 5.48 4 -2 0 80.92 3.88 -4 -2 0 86.39 3.58 -4 -2 0 88.34 5.49 4 -2 0 81.07 4.25 -4 -2 0 84.69 5.47 -4 2 0 80.57 4.25 4 2 0 79.74 4.24 -4 2 0 81.99 3.48 -6 -2 0 26.22 1.15 6 -2 0 21.84 1.70 -6 -2 0 22.07 1.32 6 -2 0 23.30 1.10 6 -2 0 25.04 1.70 -6 -2 0 26.87 1.11 6 -2 0 24.56 1.32 6 -2 0 23.82 1.20 -6 -2 0 26.41 1.72 6 2 0 24.06 1.30 -6 2 0 24.34 1.03 -6 2 0 26.44 1.20 -6 2 0 23.20 1.30 8 -2 0 130.89 6.29 8 -2 0 156.40 8.89 -8 -2 0 133.00 8.85 -8 -2 0 139.35 6.13 -8 -2 0 141.32 8.89 8 -2 0 138.86 6.13 8 -2 0 129.77 6.89 -8 -2 0 128.01 6.88 -8 -2 0 137.79 5.80 -8 2 0 139.56 5.73 -8 2 0 127.49 5.61 -8 2 0 127.48 6.87 8 2 0 130.93 6.87 -10 -2 0 73.49 3.23 -10 -2 0 66.83 4.72 10 -2 0 73.59 3.24 -10 -2 0 72.22 3.66 10 -2 0 68.63 3.66 10 -2 0 70.41 3.35 -10 -2 0 70.47 3.35 10 2 0 67.24 3.24 10 2 0 70.00 3.65 -10 2 0 72.86 3.02 -10 2 0 72.33 3.24 -10 2 0 67.24 3.64 -12 -2 0 7.85 0.45 -12 -2 0 7.41 0.34 -12 -2 0 8.91 0.57 12 -2 0 8.41 0.58 12 -2 0 7.83 0.46 12 2 0 7.89 0.56 -12 2 0 8.12 0.55 -12 2 0 7.54 0.45 -12 2 0 7.90 0.34 -12 2 0 7.95 0.41 14 -2 0 19.37 1.13 -14 -2 0 18.95 1.12 14 -2 0 17.64 0.94 -14 -2 0 17.20 0.73 -14 -2 0 18.47 0.93 14 -2 0 18.31 0.94 -14 2 0 17.93 0.85 14 2 0 17.85 1.10 -14 2 0 18.84 1.09 16 -2 0 10.95 0.76 -16 -2 0 9.76 0.43 -16 -2 0 10.02 0.72 -16 -2 0 10.10 0.58 16 -2 0 9.65 0.60 -16 2 0 9.17 0.51 -18 -2 0 2.06 0.27 -18 -2 0 2.52 0.40 -18 2 0 2.61 0.22 20 -2 0 11.01 0.56 20 2 0 10.22 0.56 20 2 0 10.02 0.54 22 -2 0 10.87 0.59 22 2 0 11.09 0.60 22 2 0 10.94 0.58 24 2 0 3.08 0.32 -24 2 0 3.56 0.21 24 2 0 3.67 0.30 26 2 0 0.86 0.14 26 2 0 1.05 0.22 -26 2 0 0.75 0.13 26 2 0 1.06 0.20 -26 2 0 0.67 0.10 28 2 0 1.11 0.18 -28 2 0 1.22 0.15 -28 2 0 1.18 0.14 28 2 0 1.52 0.25 28 2 0 1.67 0.29 -30 2 0 0.37 0.09 30 2 0 0.28 0.09 30 2 0 0.60 0.19 -30 2 0 0.37 0.09 30 2 0 0.65 0.13 32 2 0 0.72 0.12 -32 2 0 1.23 0.14 32 2 0 1.03 0.12 32 2 0 1.05 0.14 -32 2 0 0.93 0.13 32 2 0 0.92 0.13 34 -2 0 1.46 0.14 34 -2 0 1.41 0.16 34 2 0 1.58 0.13 34 2 0 1.35 0.16 -34 2 0 1.30 0.12 34 2 0 1.33 0.13 -34 2 0 1.53 0.13 -34 2 0 1.34 0.13 36 -2 0 1.23 0.13 36 -2 0 0.99 0.11 -36 2 0 1.20 0.10 36 2 0 1.12 0.09 -36 2 0 1.26 0.11 36 2 0 1.10 0.14 1 -3 0 147.88 7.52 1 -3 0 169.19 9.69 -1 -3 0 148.19 7.52 -1 -3 0 146.34 9.67 1 -3 0 156.58 9.68 1 -3 0 152.23 6.31 -1 -3 0 134.84 9.68 -1 3 0 140.89 7.50 1 3 0 143.44 7.50 -3 -3 0 24.12 1.56 3 -3 0 24.03 1.58 3 -3 0 22.41 1.58 -3 -3 0 21.91 1.23 3 -3 0 22.63 1.23 -3 -3 0 24.13 1.59 -3 3 0 22.65 1.04 3 3 0 22.19 1.21 -3 3 0 22.65 1.21 5 -3 0 12.24 0.68 5 -3 0 13.35 0.64 5 -3 0 12.54 0.76 -5 -3 0 12.71 0.94 -5 -3 0 11.99 1.00 -5 -3 0 13.05 0.99 -5 -3 0 12.99 0.64 5 -3 0 13.40 0.97 -5 -3 0 12.18 0.53 -5 -3 0 12.66 0.76 -5 -3 0 13.32 0.63 -5 3 0 13.49 0.62 -5 3 0 13.09 0.73 5 3 0 12.72 0.73 -7 -3 0 59.27 2.64 7 -3 0 55.48 2.99 -7 -3 0 55.08 2.99 7 -3 0 61.84 2.65 7 -3 0 50.20 3.85 -7 -3 0 60.26 2.52 7 -3 0 56.65 2.73 7 -3 0 64.06 3.87 -7 -3 0 58.86 3.87 -7 3 0 58.82 2.48 7 3 0 55.77 2.97 -7 3 0 56.77 2.56 -7 3 0 56.77 2.98 9 -3 0 99.76 4.72 9 -3 0 101.09 5.17 -9 -3 0 102.17 5.17 -9 -3 0 100.30 4.35 9 -3 0 104.68 6.66 9 -3 0 100.29 4.59 -9 -3 0 102.43 4.58 -9 -3 0 106.86 6.68 -9 3 0 94.59 5.15 -9 3 0 94.81 4.60 9 3 0 99.93 5.15 -9 3 0 101.30 4.29 -9 3 0 100.82 3.96 11 -3 0 30.88 1.63 -11 -3 0 27.04 1.15 -11 -3 0 29.15 1.61 -11 -3 0 29.97 1.39 11 -3 0 29.93 1.40 -11 3 0 28.18 1.41 -11 3 0 27.62 1.58 11 3 0 29.54 1.59 -11 3 0 30.09 1.30 -13 -3 0 7.30 0.58 -13 -3 0 6.73 0.33 13 -3 0 7.73 0.60 -13 -3 0 7.73 0.45 13 -3 0 8.30 0.47 -13 3 0 7.62 0.41 -13 3 0 7.66 0.55 15 -3 0 6.77 0.56 15 -3 0 5.05 0.40 -15 -3 0 5.58 0.39 -15 -3 0 5.68 0.27 15 -3 0 5.22 0.40 -15 -3 0 6.20 0.54 -15 3 0 5.94 0.35 17 -3 0 8.24 0.56 17 -3 0 9.63 0.72 -17 -3 0 9.75 0.71 17 -3 0 8.59 0.56 -17 -3 0 8.76 0.54 -17 3 0 8.16 0.48 17 3 0 8.77 0.45 -19 -3 0 9.12 0.73 -19 -3 0 8.26 0.54 19 3 0 9.55 0.47 19 3 0 8.04 0.49 -19 3 0 8.33 0.49 21 3 0 6.84 0.41 21 3 0 5.69 0.37 23 3 0 4.09 0.31 23 3 0 3.78 0.36 25 3 0 -0.18 0.18 -25 3 0 0.07 0.08 25 3 0 0.21 0.15 -25 3 0 -0.01 0.08 25 3 0 0.19 0.11 27 3 0 1.12 0.18 -27 3 0 1.19 0.14 27 3 0 1.50 0.25 -27 3 0 1.30 0.15 27 3 0 1.69 0.24 29 3 0 0.78 0.13 -29 3 0 0.72 0.10 29 3 0 1.04 0.21 -29 3 0 0.79 0.14 29 3 0 0.95 0.15 31 3 0 3.14 0.19 31 3 0 3.31 0.19 31 3 0 3.16 0.20 -31 3 0 3.45 0.21 31 3 0 3.36 0.23 31 3 0 3.59 0.34 -31 3 0 3.35 0.20 -33 3 0 0.52 0.09 -33 3 0 0.37 0.08 33 3 0 0.41 0.11 -33 3 0 0.36 0.08 33 3 0 0.49 0.08 35 -3 0 3.58 0.19 35 3 0 3.41 0.21 -35 3 0 3.28 0.18 -35 3 0 3.56 0.17 35 3 0 3.76 0.17 35 3 0 3.44 0.17 -35 3 0 3.44 0.19 37 -3 0 0.09 0.05 -37 3 0 0.08 0.04 0 -4 0 149.24 9.68 0 -4 0 154.78 9.70 0 -4 0 145.11 7.53 0 -4 0 141.77 6.70 0 4 0 155.38 5.80 0 4 0 149.27 6.48 0 4 0 142.41 7.50 -2 -4 0 360.64 22.67 2 -4 0 349.03 22.69 2 -4 0 359.58 22.69 -2 -4 0 339.94 17.61 2 -4 0 360.55 14.82 -2 -4 0 368.80 22.70 2 -4 0 339.11 17.61 2 -4 0 356.46 15.73 -2 -4 0 341.75 15.72 -2 4 0 365.45 13.61 2 4 0 312.51 17.58 -2 4 0 339.95 17.59 -2 4 0 351.77 17.59 -2 4 0 346.64 15.21 2 4 0 350.07 15.21 -4 -4 0 68.15 2.86 4 -4 0 70.63 3.74 -4 -4 0 75.57 3.31 -4 -4 0 70.78 4.82 4 -4 0 77.09 3.31 -4 -4 0 71.65 3.74 4 -4 0 80.13 4.83 4 -4 0 69.21 4.81 4 -4 0 74.03 3.14 -4 4 0 74.15 3.20 -4 4 0 71.33 3.72 -4 4 0 73.78 3.11 4 4 0 66.35 3.71 4 4 0 74.23 3.20 -4 4 0 73.68 2.86 -6 -4 0 3.59 0.33 6 -4 0 3.71 0.25 -6 -4 0 3.64 0.19 6 -4 0 3.49 0.28 -6 -4 0 3.15 0.44 -6 -4 0 3.73 0.26 6 -4 0 3.37 0.32 6 -4 0 3.91 0.41 -6 -4 0 3.31 0.42 -6 -4 0 3.68 0.24 -6 4 0 3.30 0.28 6 4 0 3.87 0.29 -6 4 0 3.83 0.23 -6 4 0 3.71 0.20 -6 4 0 3.76 0.24 8 -4 0 3.21 0.25 -8 -4 0 3.54 0.27 -8 -4 0 3.49 0.19 -8 -4 0 3.31 0.33 -8 -4 0 3.52 0.24 8 -4 0 3.87 0.34 8 -4 0 3.83 0.31 -8 -4 0 3.69 0.44 8 -4 0 4.19 0.44 -8 4 0 3.41 0.24 -8 4 0 3.50 0.29 8 4 0 3.26 0.30 8 4 0 3.75 0.21 -8 4 0 3.34 0.23 -8 4 0 3.60 0.20 -10 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3.16 0.20 -28 4 0 3.24 0.21 30 4 0 0.31 0.09 30 4 0 0.55 0.08 30 4 0 0.46 0.11 -30 4 0 0.36 0.09 30 4 0 0.49 0.19 -30 4 0 0.20 0.08 30 4 0 0.41 0.09 -32 4 0 3.60 0.19 -32 4 0 3.53 0.21 32 4 0 3.30 0.23 32 4 0 3.72 0.33 32 4 0 3.60 0.20 -32 4 0 3.58 0.21 -34 4 0 1.00 0.12 34 4 0 1.18 0.15 -34 4 0 1.28 0.12 34 4 0 1.05 0.11 -34 4 0 1.17 0.11 34 4 0 1.04 0.11 36 -4 0 1.56 0.11 36 4 0 1.72 0.14 36 4 0 1.33 0.08 -36 4 0 1.61 0.09 -36 4 0 1.42 0.11 -1 -5 0 116.90 7.33 1 -5 0 116.12 4.78 -1 -5 0 115.88 5.06 1 -5 0 115.01 5.06 1 -5 0 110.05 7.32 -1 -5 0 114.02 7.34 1 -5 0 103.65 5.69 -1 -5 0 103.49 5.69 1 -5 0 115.11 7.35 -1 5 0 111.95 4.38 -1 5 0 112.12 4.89 1 5 0 105.45 5.67 1 5 0 115.78 4.89 -1 5 0 107.09 5.67 -3 -5 0 183.46 7.37 3 -5 0 188.49 9.55 -3 -5 0 176.12 12.27 3 -5 0 195.89 12.31 -3 -5 0 183.96 9.55 3 -5 0 193.27 8.02 3 -5 0 191.34 12.29 3 -5 0 199.08 8.50 -3 -5 0 196.99 12.31 -3 -5 0 191.20 8.50 -3 5 0 189.80 8.22 -3 5 0 180.94 9.51 3 5 0 181.93 9.52 3 5 0 191.17 8.22 -3 5 0 199.65 7.36 -3 5 0 172.94 9.51 -3 5 0 185.16 7.96 5 -5 0 11.93 0.69 5 -5 0 12.99 0.77 -5 -5 0 12.28 0.63 5 -5 0 12.67 0.98 5 -5 0 12.81 0.64 -5 -5 0 11.80 1.00 -5 -5 0 12.05 0.53 -5 -5 0 12.97 0.76 -5 5 0 13.04 0.73 -5 5 0 12.70 0.54 -5 5 0 12.96 0.61 -5 5 0 13.65 0.61 5 5 0 12.15 0.72 5 5 0 12.71 0.62 -7 -5 0 18.00 0.87 -7 -5 0 16.15 0.86 -7 -5 0 18.26 1.04 7 -5 0 18.16 1.04 7 -5 0 16.50 0.93 7 -5 0 17.27 0.88 -7 -5 0 18.12 0.74 -7 -5 0 18.15 1.34 7 5 0 17.95 0.85 -7 5 0 17.41 1.00 -7 5 0 18.28 0.85 7 5 0 17.71 1.00 -7 5 0 19.10 0.83 7 5 0 17.27 0.79 -7 5 0 18.95 0.75 -9 -5 0 80.20 3.97 9 -5 0 70.51 3.61 9 -5 0 77.21 3.49 9 -5 0 75.94 3.97 -9 -5 0 76.47 3.48 -9 5 0 78.51 3.27 -9 5 0 76.17 3.01 9 5 0 74.96 3.24 -9 5 0 70.61 3.92 -9 5 0 77.79 3.37 11 -5 0 0.85 0.17 -11 -5 0 0.75 0.16 11 -5 0 0.68 0.21 -11 -5 0 0.61 0.21 11 5 0 0.55 0.11 -11 5 0 0.96 0.17 -13 -5 0 1.74 0.15 -13 -5 0 1.77 0.22 13 -5 0 1.71 0.25 -13 -5 0 1.80 0.35 13 -5 0 2.04 0.36 -13 5 0 1.58 0.21 13 5 0 1.88 0.18 15 -5 0 0.01 0.18 15 -5 0 0.34 0.15 -15 -5 0 0.45 0.15 -15 -5 0 0.46 0.20 -15 5 0 0.41 0.14 15 5 0 0.51 0.12 -17 -5 0 1.07 0.26 17 -5 0 0.91 0.20 17 -5 0 1.62 0.33 -17 -5 0 1.30 0.22 17 5 0 0.67 0.14 17 5 0 1.02 0.18 -17 5 0 1.01 0.19 -19 -5 0 5.08 0.42 -19 5 0 6.04 0.40 19 5 0 5.85 0.35 19 5 0 5.77 0.38 21 5 0 0.60 0.18 -21 5 0 0.54 0.17 21 5 0 0.21 0.14 23 5 0 3.51 0.24 -23 5 0 3.46 0.22 -23 5 0 3.83 0.21 23 5 0 3.73 0.31 23 5 0 3.61 0.37 25 5 0 1.57 0.25 25 5 0 1.95 0.16 -25 5 0 1.81 0.17 25 5 0 2.25 0.34 25 5 0 1.98 0.20 -25 5 0 1.66 0.17 27 5 0 1.65 0.33 27 5 0 2.32 0.17 27 5 0 2.12 0.21 -27 5 0 2.21 0.18 27 5 0 2.46 0.28 -27 5 0 2.22 0.18 29 5 0 1.29 0.24 -29 5 0 0.91 0.14 -29 5 0 1.19 0.14 29 5 0 1.00 0.14 29 5 0 1.17 0.12 29 5 0 0.85 0.14 -29 5 0 1.28 0.14 29 5 0 1.25 0.12 31 5 0 1.47 0.18 31 5 0 1.69 0.14 -31 5 0 1.78 0.16 31 5 0 1.57 0.29 -31 5 0 1.54 0.14 -31 5 0 1.70 0.15 -33 5 0 2.78 0.16 -33 5 0 2.88 0.17 33 5 0 2.71 0.20 -33 5 0 2.75 0.18 33 5 0 2.60 0.15 35 -5 0 1.22 0.12 35 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0 16.33 0.72 8 6 0 17.07 0.81 -8 6 0 16.96 0.81 8 6 0 16.14 0.75 -8 6 0 15.97 0.79 10 -6 0 30.54 1.65 -10 -6 0 29.68 1.64 10 -6 0 28.41 1.40 -10 -6 0 27.16 1.38 10 6 0 29.11 1.34 -10 6 0 28.59 1.31 10 6 0 27.91 1.26 -12 -6 0 11.90 0.67 12 -6 0 13.31 0.87 -12 -6 0 14.66 0.88 12 -6 0 11.50 0.68 12 6 0 11.77 0.58 12 6 0 12.53 0.65 -12 6 0 11.08 0.62 14 -6 0 1.67 0.36 -14 -6 0 1.16 0.27 -14 -6 0 1.50 0.14 14 -6 0 1.67 0.25 -14 -6 0 0.87 0.18 14 6 0 1.16 0.16 -14 6 0 1.28 0.20 16 -6 0 14.24 0.98 16 -6 0 12.91 0.75 -16 -6 0 12.55 0.73 -16 -6 0 13.29 0.94 -16 6 0 13.39 0.69 16 6 0 12.82 0.66 16 6 0 12.63 0.64 -18 -6 0 5.99 0.45 18 -6 0 5.30 0.45 18 6 0 5.89 0.36 -18 6 0 5.94 0.41 18 6 0 6.51 0.39 -20 -6 0 0.05 0.15 20 6 0 0.29 0.13 -20 6 0 0.76 0.19 20 6 0 0.30 0.17 -22 6 0 3.26 0.34 -22 6 0 3.82 0.22 22 6 0 3.80 0.35 22 6 0 3.54 0.31 22 6 0 3.57 0.24 24 6 0 3.44 0.30 24 6 0 3.03 0.24 24 6 0 2.57 0.21 24 6 0 2.63 0.35 -24 6 0 2.88 0.20 24 6 0 3.09 0.19 -24 6 0 2.85 0.20 26 6 0 2.18 0.16 26 6 0 1.84 0.34 26 6 0 1.92 0.22 26 6 0 1.91 0.15 26 6 0 1.92 0.17 -26 6 0 2.31 0.17 26 6 0 2.16 0.20 -26 6 0 2.22 0.18 26 6 0 1.60 0.27 -28 6 0 2.09 0.17 -28 6 0 1.91 0.16 28 6 0 1.93 0.13 28 6 0 1.91 0.20 28 6 0 1.99 0.34 -28 6 0 2.39 0.17 28 6 0 2.08 0.16 28 6 0 2.13 0.13 -30 6 0 2.58 0.16 30 6 0 2.15 0.31 -30 6 0 2.74 0.16 -30 6 0 2.63 0.18 30 6 0 2.34 0.21 30 6 0 2.65 0.17 -30 6 0 2.74 0.15 -30 6 0 2.50 0.18 -32 6 0 1.36 0.13 -32 6 0 1.52 0.12 32 6 0 1.39 0.16 32 6 0 1.50 0.12 -32 6 0 1.41 0.14 34 6 0 0.21 0.04 34 6 0 0.12 0.08 -34 6 0 0.11 0.05 -34 6 0 0.09 0.07 -34 6 0 0.11 0.07 -1 -7 0 283.93 11.41 -1 -7 0 311.92 14.79 -1 -7 0 268.66 19.04 1 -7 0 289.81 14.78 1 -7 0 275.45 19.04 -1 -7 0 308.42 13.17 1 -7 0 293.43 13.17 -1 7 0 288.58 11.39 1 7 0 296.15 12.73 -1 7 0 293.25 12.32 -1 7 0 295.69 12.73 1 7 0 296.30 11.40 3 -7 0 43.72 1.92 -3 -7 0 41.80 2.22 -3 -7 0 38.52 1.91 -3 -7 0 37.69 2.85 3 -7 0 43.95 2.22 -3 -7 0 39.45 1.64 -3 7 0 42.14 1.65 3 7 0 41.69 1.85 3 7 0 38.79 1.75 -3 7 0 40.85 1.84 -3 7 0 40.85 1.80 -5 -7 0 19.28 0.87 5 -7 0 20.82 1.24 -5 -7 0 22.42 1.24 5 -7 0 21.59 1.04 -5 -7 0 22.24 1.04 -5 7 0 21.48 1.00 -5 7 0 20.78 0.98 5 7 0 22.10 1.00 -5 7 0 19.92 0.88 5 7 0 20.31 0.93 -7 -7 0 16.30 0.71 -7 -7 0 17.75 1.05 7 -7 0 17.36 1.05 7 -7 0 18.23 0.87 -7 -7 0 15.40 0.84 -7 7 0 16.44 0.72 7 7 0 16.11 0.82 -7 7 0 16.97 0.81 7 7 0 15.30 0.75 -7 7 0 17.95 0.82 -9 -7 0 21.24 1.12 9 -7 0 22.12 1.13 -9 -7 0 22.52 0.95 -9 -7 0 23.86 1.36 9 -7 0 24.01 1.37 -9 7 0 22.40 1.07 9 7 0 23.53 1.09 -9 7 0 22.21 1.08 9 7 0 23.00 1.02 -11 -7 0 7.54 0.47 -11 -7 0 9.73 0.67 11 -7 0 6.92 0.48 11 -7 0 8.94 0.66 11 7 0 7.92 0.40 11 7 0 7.38 0.45 -11 7 0 6.90 0.44 -13 -7 0 0.92 0.12 -13 -7 0 0.96 0.26 -13 -7 0 0.71 0.16 13 -7 0 0.96 0.27 13 -7 0 0.85 0.19 13 7 0 0.90 0.14 13 7 0 0.89 0.18 -13 7 0 0.58 0.16 15 -7 0 1.99 0.42 -15 -7 0 2.44 0.28 15 -7 0 2.11 0.28 15 7 0 2.29 0.26 -15 7 0 3.08 0.28 15 7 0 2.26 0.25 15 7 0 2.74 0.22 -17 -7 0 15.04 0.85 17 -7 0 15.06 0.87 17 7 0 14.89 0.81 17 7 0 14.89 0.76 17 7 0 14.94 0.74 -17 7 0 16.29 0.81 -19 -7 0 1.66 0.28 19 7 0 2.27 0.23 19 7 0 2.14 0.28 -19 7 0 1.68 0.26 -21 7 0 3.93 0.23 21 7 0 3.97 0.24 -21 7 0 4.06 0.36 21 7 0 4.27 0.37 21 7 0 4.19 0.32 23 7 0 1.66 0.18 23 7 0 1.64 0.15 -23 7 0 1.09 0.15 23 7 0 1.07 0.15 23 7 0 1.28 0.14 -23 7 0 1.44 0.15 -23 7 0 1.32 0.14 23 7 0 1.44 0.24 -23 7 0 1.07 0.23 23 7 0 0.99 0.20 25 7 0 2.39 0.17 25 7 0 2.21 0.15 25 7 0 2.30 0.15 25 7 0 2.48 0.21 25 7 0 2.36 0.27 -25 7 0 2.52 0.19 25 7 0 2.38 0.34 25 7 0 2.35 0.22 -25 7 0 2.32 0.17 -25 7 0 2.31 0.17 -27 7 0 1.83 0.16 -27 7 0 2.03 0.17 27 7 0 2.30 0.34 27 7 0 1.84 0.22 -27 7 0 1.70 0.15 27 7 0 1.74 0.20 27 7 0 1.53 0.15 29 7 0 3.00 0.18 29 7 0 3.76 0.36 29 7 0 3.32 0.23 -29 7 0 3.08 0.20 -29 7 0 2.98 0.18 -29 7 0 3.11 0.16 29 7 0 3.08 0.24 -29 7 0 3.11 0.16 -29 7 0 3.22 0.20 -31 7 0 1.18 0.11 -31 7 0 0.97 0.12 31 7 0 1.02 0.20 -31 7 0 1.07 0.13 31 7 0 0.78 0.11 31 7 0 1.05 0.10 -33 7 0 0.97 0.12 -33 7 0 0.99 0.11 33 7 0 0.80 0.07 33 7 0 0.75 0.10 -33 7 0 0.92 0.09 35 7 0 0.59 0.10 -35 7 0 0.70 0.09 0 -8 0 203.34 7.96 0 -8 0 215.32 10.36 0 -8 0 191.62 9.19 0 8 0 192.63 7.95 0 8 0 208.49 8.88 0 8 0 206.18 8.60 -2 -8 0 0.98 0.18 2 -8 0 0.46 0.14 -2 -8 0 0.55 0.23 -2 -8 0 0.63 0.11 2 -8 0 0.27 0.18 2 8 0 0.60 0.14 -2 8 0 0.72 0.14 -2 8 0 0.61 0.16 2 8 0 0.72 0.13 -2 8 0 0.54 0.11 4 -8 0 161.98 7.64 -4 -8 0 178.29 8.64 4 -8 0 178.31 8.65 -4 -8 0 166.90 6.62 -4 -8 0 162.32 7.64 -4 8 0 168.07 7.16 -4 8 0 159.98 6.61 -4 8 0 176.18 7.39 4 8 0 172.75 7.39 4 8 0 161.69 6.62 4 8 0 166.57 7.12 -6 -8 0 39.77 2.14 -6 -8 0 36.00 1.83 -6 -8 0 37.66 1.56 6 -8 0 41.38 2.16 6 -8 0 38.28 1.84 6 8 0 39.41 1.67 -6 8 0 38.60 1.76 -6 8 0 35.81 1.57 -6 8 0 39.24 1.73 6 8 0 39.34 1.76 -8 -8 0 0.58 0.21 8 -8 0 0.37 0.20 -8 -8 0 0.71 0.12 8 -8 0 0.47 0.16 -8 -8 0 0.66 0.15 8 8 0 0.67 0.15 -8 8 0 0.59 0.14 8 8 0 0.52 0.11 -8 8 0 0.58 0.15 10 -8 0 3.25 0.31 10 -8 0 2.93 0.43 -10 -8 0 3.45 0.44 -10 -8 0 3.05 0.22 -10 -8 0 3.29 0.29 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0.16 -26 8 0 4.03 0.21 26 8 0 3.99 0.28 26 8 0 3.65 0.39 -26 8 0 3.60 0.23 -26 8 0 3.58 0.22 -26 8 0 3.92 0.20 -26 8 0 4.09 0.20 26 8 0 3.84 0.21 26 8 0 4.05 0.25 26 8 0 4.02 0.27 -28 8 0 2.57 0.18 28 8 0 3.10 0.35 -28 8 0 2.85 0.16 28 8 0 2.67 0.22 28 8 0 2.44 0.21 -28 8 0 2.67 0.13 -28 8 0 2.72 0.19 -28 8 0 2.56 0.13 28 8 0 2.84 0.17 -30 8 0 0.35 0.08 30 8 0 0.08 0.11 30 8 0 0.22 0.17 30 8 0 0.35 0.10 -30 8 0 0.20 0.06 30 8 0 0.19 0.06 -30 8 0 0.39 0.08 -32 8 0 3.02 0.17 32 8 0 3.15 0.19 -32 8 0 2.85 0.15 -32 8 0 2.92 0.18 -34 8 0 0.68 0.09 34 8 0 0.47 0.08 -34 8 0 0.44 0.07 -1 -9 0 316.96 14.82 1 -9 0 287.52 13.15 1 -9 0 289.20 11.40 1 -9 0 300.48 14.80 -1 -9 0 293.77 11.40 -1 -9 0 292.74 13.16 -1 9 0 267.64 11.38 1 9 0 297.91 12.30 1 9 0 263.44 11.38 1 9 0 290.88 12.70 -1 9 0 295.01 12.70 -1 9 0 296.71 12.31 -3 -9 0 39.71 1.58 -3 -9 0 44.01 2.20 -3 -9 0 36.15 1.85 3 -9 0 41.80 2.19 3 -9 0 37.24 1.86 -3 9 0 39.85 1.78 3 9 0 36.40 1.60 3 9 0 38.81 1.78 -3 9 0 39.57 1.75 -3 9 0 36.28 1.59 5 -9 0 11.13 0.77 -5 -9 0 9.65 0.57 -5 -9 0 9.90 0.47 -5 -9 0 10.42 0.75 5 -9 0 10.16 0.59 5 9 0 9.37 0.48 -5 9 0 10.33 0.56 -5 9 0 10.18 0.54 5 9 0 9.19 0.49 5 9 0 10.09 0.54 -7 -9 0 4.72 0.28 -7 -9 0 4.76 0.51 7 -9 0 5.97 0.54 -7 -9 0 4.44 0.35 7 -9 0 4.21 0.36 -7 9 0 4.73 0.35 7 9 0 5.32 0.29 -7 9 0 4.65 0.32 9 -9 0 8.33 0.54 -9 -9 0 8.14 0.52 9 -9 0 9.36 0.73 -9 -9 0 8.78 0.43 -9 -9 0 9.78 0.73 9 9 0 8.32 0.44 -9 9 0 8.51 0.51 -9 9 0 8.29 0.49 9 9 0 8.23 0.35 11 -9 0 3.90 0.34 -11 -9 0 3.64 0.32 11 9 0 3.58 0.19 11 9 0 4.12 0.26 -11 9 0 3.34 0.30 13 -9 0 5.48 0.46 -13 -9 0 5.88 0.45 13 9 0 6.62 0.37 -13 9 0 6.03 0.43 13 9 0 6.30 0.28 13 9 0 6.75 0.39 -15 -9 0 0.30 0.17 15 -9 0 0.65 0.20 15 9 0 0.65 0.10 -15 9 0 0.61 0.20 15 9 0 0.70 0.08 15 9 0 0.94 0.17 15 9 0 0.58 0.15 17 -9 0 0.20 0.19 -17 -9 0 0.18 0.16 17 9 0 0.44 0.07 -17 9 0 0.47 0.20 17 9 0 0.52 0.15 17 9 0 0.63 0.10 17 9 0 0.33 0.18 -19 -9 0 6.15 0.50 19 9 0 6.22 0.28 19 9 0 6.55 0.30 -19 9 0 6.07 0.31 -19 9 0 6.06 0.30 19 9 0 6.49 0.45 19 9 0 6.33 0.31 -19 9 0 5.80 0.46 19 9 0 6.50 0.41 21 9 0 13.00 0.68 -21 9 0 13.36 0.56 21 9 0 12.13 0.54 21 9 0 13.25 0.57 21 9 0 13.08 0.50 21 9 0 12.49 0.72 21 9 0 12.32 0.60 -21 9 0 13.40 0.57 21 9 0 13.09 0.50 21 9 0 12.65 0.52 -21 9 0 13.27 0.52 -21 9 0 11.64 0.74 -23 9 0 3.75 0.22 -23 9 0 3.61 0.20 23 9 0 3.37 0.38 23 9 0 3.56 0.31 -23 9 0 3.19 0.19 23 9 0 3.57 0.24 -23 9 0 3.78 0.22 -23 9 0 3.49 0.18 23 9 0 3.46 0.27 23 9 0 3.86 0.20 -25 9 0 0.13 0.06 -25 9 0 0.05 0.05 25 9 0 0.34 0.21 25 9 0 0.09 0.11 -25 9 0 0.17 0.08 25 9 0 0.05 0.12 -25 9 0 0.18 0.07 25 9 0 0.21 0.10 25 9 0 0.10 0.07 -25 9 0 0.08 0.08 27 9 0 1.95 0.14 27 9 0 2.00 0.33 -27 9 0 2.10 0.17 -27 9 0 2.00 0.16 27 9 0 1.79 0.19 27 9 0 1.58 0.20 -27 9 0 1.95 0.13 27 9 0 2.07 0.22 29 9 0 1.42 0.16 -29 9 0 1.28 0.13 29 9 0 1.37 0.18 29 9 0 1.17 0.10 29 9 0 1.73 0.29 -29 9 0 1.33 0.11 -29 9 0 1.18 0.14 31 9 0 0.18 0.08 -31 9 0 0.10 0.05 -31 9 0 0.07 0.07 -31 9 0 0.01 0.06 31 9 0 0.13 0.10 -33 9 0 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-25 0.53 0.04 2 -2 -25 2.29 0.10 2 2 -25 2.04 0.09 13 -3 -25 -0.03 0.03 11 -3 -25 0.17 0.05 11 -3 -25 0.21 0.04 11 3 -25 0.25 0.05 9 -3 -25 0.17 0.05 9 -3 -25 0.18 0.03 9 3 -25 0.17 0.05 7 -3 -25 0.14 0.05 7 -3 -25 0.12 0.03 5 -3 -25 0.53 0.05 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 74586 _olex2_date_sample_data_collection 2019-08-12 _olex2_date_sample_submission 2019-07-08 _olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems' _olex2_exptl_crystal_mounting_method 'The crystal was mounted on a mylar loop in perfluoroether oil' _olex2_submission_original_sample_id HH_PlcyCage99_130K _olex2_submission_special_instructions 'No special instructions were received'