#------------------------------------------------------------------------------ #$Date: 2019-11-30 03:28:04 +0200 (Sat, 30 Nov 2019) $ #$Revision: 244817 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125634.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7125634 loop_ _publ_author_name 'Ji, Jiecheng' 'Li, Yizhou' 'Xiao, Chao' 'Cheng, Guo' 'Luo, Kui' 'Gong, Qi Yong' 'Zhou, Dayang' 'Chruma, Jason Joseph' 'wu, wanhua' 'Yang, Cheng' _publ_section_title ; Supramolecular Enantiomeric and Structural Differentiation of Amino Acid Derivatives with Achiral Pillar[5]arene Homologs ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC08541F _journal_year 2019 _chemical_formula_moiety 'C81 H118 N2 O10' _chemical_formula_sum 'C81 H118 N2 O10' _chemical_formula_weight 1279.83 _chemical_name_systematic H4-1 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_update_record ; 2018-11-21 deposited with the CCDC. 2019-11-28 downloaded from the CCDC. ; _cell_angle_alpha 89.974(6) _cell_angle_beta 89.321(6) _cell_angle_gamma 75.472(7) _cell_formula_units_Z 2 _cell_length_a 12.0829(2) _cell_length_b 14.8643(3) _cell_length_c 21.7404(15) _cell_measurement_reflns_used 17842 _cell_measurement_temperature 123 _cell_measurement_theta_max 68.20 _cell_measurement_theta_min 3.07 _cell_volume 3779.5(3) _computing_cell_refinement 'RAPID AUTO' _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_data_reduction 'RAPID AUTO' _computing_molecular_graphics 'CrystalStructure 4.2.1' _computing_publication_material 'CrystalStructure 4.2.1 (Rigaku, 2016)' _computing_structure_refinement 'SHELXL Version 2014/6 (Sheldrick, 2008)' _computing_structure_solution 'SHELXT Version 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 123 _diffrn_detector_area_resol_mean 10.000 _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID 191R' _diffrn_measurement_method \w _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_reflns_av_R_equivalents 0.1025 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 73844 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 67.687 _diffrn_reflns_theta_max 68.254 _diffrn_reflns_theta_min 3.071 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.570 _exptl_absorpt_correction_T_max 0.945 _exptl_absorpt_correction_T_min 0.672 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.125 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 1396.00 _exptl_crystal_size_max 0.380 _exptl_crystal_size_mid 0.260 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.49 _refine_diff_density_min -0.32 _refine_ls_extinction_coef 0.00067(18) _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 0.961 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 839 _refine_ls_number_reflns 13647 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1360 _refine_ls_R_factor_gt 0.0831 _refine_ls_shift/su_max 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1545P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2333 _refine_ls_wR_factor_ref 0.2672 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6903 _reflns_number_total 13647 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file c9cc08541f2.cif _cod_data_source_block 170421H4 _cod_database_code 7125634 _shelxl_version_number 2014/6 _shelx_res_file ; TITL 170421H4 CELL 1.54187 12.08287 14.86425 21.74038 89.97390 89.32070 75.47180 ZERR 2 0.00022 0.00027 0.00153 0.00630 0.00640 0.00740 LATT 1 SFAC C H O N UNIT 162 236 20 4 L.S. 5 FMAP 2 PLAN 116 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -150.0 ACTA SIZE 0.380 0.260 0.100 WGHT 0.154500 EXTI 0.000673 FVAR 0.30672 O1 3 0.658669 0.520820 0.847636 11.00000 0.06220 0.05988 = 0.04245 -0.00204 -0.00052 -0.02789 O2 3 0.599248 0.293184 0.655556 11.00000 0.07089 0.05248 = 0.04382 0.00080 -0.00018 -0.02528 O3 3 0.569653 0.653740 0.629655 11.00000 0.05128 0.04928 = 0.05862 0.00124 -0.00910 -0.01739 O4 3 0.282242 0.466358 0.518117 11.00000 0.05213 0.05204 = 0.05152 0.00254 -0.00473 -0.01977 O5 3 0.297381 0.607065 0.962961 11.00000 0.05306 0.06148 = 0.05709 -0.00159 0.00553 -0.02347 O6 3 0.450545 0.245873 0.876157 11.00000 0.05673 0.06054 = 0.06898 -0.00509 0.00411 -0.02564 O7 3 -0.044381 0.514733 0.664343 11.00000 0.06360 0.05888 = 0.06163 -0.00601 0.01632 -0.02786 O8 3 -0.012290 0.768211 0.821072 11.00000 0.07013 0.05826 = 0.05066 0.00081 -0.00795 -0.02479 O9 3 0.134078 0.813901 0.608066 11.00000 0.06768 0.05658 = 0.06403 -0.00663 0.01642 -0.02722 O10 3 0.021921 0.401574 0.884354 11.00000 0.05968 0.06363 = 0.08412 0.01680 -0.01872 -0.03139 N81 4 0.268242 0.266326 0.684706 11.00000 0.10757 0.19628 = 0.09779 0.02546 0.01256 0.00561 N94 4 0.336868 0.786974 0.800955 11.00000 0.14064 0.19420 = 0.10986 0.02503 0.00253 -0.02525 C11 1 0.643309 0.466353 0.798232 11.00000 0.04482 0.05721 = 0.04026 -0.00361 0.00049 -0.01822 C12 1 0.318618 0.607865 0.550354 11.00000 0.04746 0.04840 = 0.04011 0.00642 0.00077 -0.01783 C13 1 0.533344 0.512690 0.597086 11.00000 0.04754 0.05076 = 0.04206 0.00739 -0.00172 -0.01759 C14 1 0.616108 0.347166 0.704643 11.00000 0.04746 0.05056 = 0.04417 -0.00263 -0.00067 -0.01793 C15 1 0.356028 0.511122 0.546325 11.00000 0.04335 0.05823 = 0.04188 0.00437 0.00040 -0.02160 C16 1 0.651094 0.491437 0.737323 11.00000 0.04177 0.05075 = 0.04636 0.00258 0.00182 -0.01573 AFIX 43 H16 2 0.665972 0.549741 0.727900 11.00000 -1.20000 AFIX 0 C17 1 0.495799 0.609738 0.601005 11.00000 0.04568 0.05247 = 0.04307 0.00316 -0.00071 -0.02140 C18 1 0.609945 0.321891 0.765622 11.00000 0.04802 0.05016 = 0.04217 0.00469 -0.00041 -0.01592 AFIX 43 H18 2 0.596255 0.263143 0.774942 11.00000 -1.20000 AFIX 0 C19 1 0.623200 0.379944 0.813698 11.00000 0.03761 0.05422 = 0.04474 0.00498 0.00255 -0.01526 C20 1 0.449882 0.479569 0.923903 11.00000 0.04891 0.06098 = 0.04081 0.00767 0.00052 -0.02397 AFIX 43 H20 2 0.502412 0.517465 0.926065 11.00000 -1.20000 AFIX 0 C21 1 0.637485 0.432629 0.689427 11.00000 0.03845 0.05306 = 0.04293 0.00248 0.00151 -0.01436 C22 1 0.088084 0.740110 0.623515 11.00000 0.04985 0.05891 = 0.04889 0.00042 0.00539 -0.02302 C23 1 0.390652 0.655642 0.577053 11.00000 0.05000 0.04546 = 0.04788 0.00773 -0.00022 -0.01461 AFIX 43 H23 2 0.367514 0.721565 0.579032 11.00000 -1.20000 AFIX 0 C24 1 0.409523 0.334738 0.899811 11.00000 0.05052 0.05835 = 0.04750 0.00306 0.00223 -0.02024 C25 1 0.116489 0.663332 0.583431 11.00000 0.03659 0.06011 = 0.04366 0.00439 0.00280 -0.01524 C26 1 0.337784 0.516319 0.942876 11.00000 0.04808 0.05762 = 0.04340 0.00507 0.00128 -0.01645 C27 1 0.070746 0.587958 0.596633 11.00000 0.04497 0.06038 = 0.04718 -0.00205 0.00545 -0.01846 AFIX 43 H27 2 0.088136 0.535364 0.570127 11.00000 -1.20000 AFIX 0 C28 1 -0.029266 0.665732 0.687045 11.00000 0.04085 0.06089 = 0.04453 -0.00085 0.00231 -0.01604 C29 1 0.647315 0.460734 0.622797 11.00000 0.04810 0.04916 = 0.04512 0.00341 0.00126 -0.01409 AFIX 23 H29A 2 0.701656 0.500578 0.619831 11.00000 -1.20000 H29B 2 0.678477 0.404336 0.597671 11.00000 -1.20000 AFIX 0 C30 1 0.488232 0.389247 0.901819 11.00000 0.04555 0.05530 = 0.04119 0.00552 0.00385 -0.01509 C31 1 0.461375 0.464727 0.569171 11.00000 0.05704 0.05015 = 0.03948 0.00460 0.00112 -0.02243 AFIX 43 H31 2 0.485281 0.398952 0.565820 11.00000 -1.20000 AFIX 0 C32 1 0.015946 0.740688 0.673530 11.00000 0.04527 0.06066 = 0.04748 -0.00186 0.00340 -0.01756 AFIX 43 H32 2 -0.003204 0.793983 0.699389 11.00000 -1.20000 AFIX 0 C33 1 0.199862 0.658104 0.530887 11.00000 0.04862 0.05529 = 0.04481 0.00394 -0.00074 -0.01606 AFIX 23 H33A 2 0.199620 0.721681 0.517194 11.00000 -1.20000 H33B 2 0.176369 0.624916 0.495844 11.00000 -1.20000 AFIX 0 C34 1 0.000560 0.676787 0.837949 11.00000 0.05027 0.05332 = 0.04880 0.00326 0.00323 -0.01838 C35 1 0.260510 0.461623 0.941754 11.00000 0.04196 0.06586 = 0.04287 0.00924 0.00070 -0.02062 C36 1 0.000763 0.588153 0.647377 11.00000 0.04523 0.05733 = 0.05270 0.00012 0.00280 -0.02030 C37 1 0.655370 0.616776 0.836794 11.00000 0.05357 0.05323 = 0.04554 0.00069 0.00275 -0.02216 AFIX 23 H37A 2 0.577518 0.651174 0.824681 11.00000 -1.20000 H37B 2 0.709389 0.622095 0.803203 11.00000 -1.20000 AFIX 0 C38 1 -0.048718 0.624191 0.798957 11.00000 0.04484 0.06095 = 0.04664 0.00254 -0.00070 -0.02054 C39 1 0.609982 0.353146 0.879688 11.00000 0.04869 0.05684 = 0.04219 0.00779 -0.00236 -0.01833 AFIX 23 H39A 2 0.661261 0.378850 0.905826 11.00000 -1.20000 H39B 2 0.632599 0.284604 0.883439 11.00000 -1.20000 AFIX 0 C40 1 0.135934 0.500286 0.960648 11.00000 0.05358 0.06382 = 0.04747 0.00522 0.00232 -0.02300 AFIX 23 H40A 2 0.104460 0.449548 0.976992 11.00000 -1.20000 H40B 2 0.130587 0.547235 0.993567 11.00000 -1.20000 AFIX 0 C41 1 0.216602 0.332436 0.492301 11.00000 0.05247 0.06182 = 0.05670 -0.00159 -0.00498 -0.02069 AFIX 23 H41A 2 0.214352 0.347797 0.447945 11.00000 -1.20000 H41B 2 0.141825 0.364068 0.510947 11.00000 -1.20000 AFIX 0 C42 1 0.066834 0.544528 0.905687 11.00000 0.04413 0.06325 = 0.04976 0.00922 0.00052 -0.02014 C43 1 0.310009 0.366846 0.522438 11.00000 0.05120 0.05568 = 0.04874 -0.00048 -0.00138 -0.01617 AFIX 23 H43A 2 0.316555 0.347749 0.566147 11.00000 -1.20000 H43B 2 0.384153 0.339807 0.501556 11.00000 -1.20000 AFIX 0 C44 1 0.297910 0.370029 0.920804 11.00000 0.04881 0.06210 = 0.04537 0.00960 -0.00038 -0.02441 AFIX 43 H44 2 0.246246 0.331247 0.920907 11.00000 -1.20000 AFIX 0 C45 1 0.370918 0.667804 0.955324 11.00000 0.05344 0.06283 = 0.04831 0.00345 0.00167 -0.02347 AFIX 23 H45A 2 0.394129 0.668961 0.911565 11.00000 -1.20000 H45B 2 0.440707 0.645315 0.980015 11.00000 -1.20000 AFIX 0 C46 1 -0.108587 0.666399 0.741053 11.00000 0.04451 0.06074 = 0.04639 0.00090 0.00203 -0.01611 AFIX 23 H46A 2 -0.165467 0.631749 0.729714 11.00000 -1.20000 H46B 2 -0.150615 0.731408 0.749878 11.00000 -1.20000 AFIX 0 C47 1 -0.041911 0.532353 0.814852 11.00000 0.04667 0.06549 = 0.05294 -0.00177 0.00012 -0.02242 AFIX 43 H47 2 -0.075830 0.495663 0.788866 11.00000 -1.20000 AFIX 0 C48 1 0.688515 0.656577 0.895603 11.00000 0.05981 0.06165 = 0.04408 -0.00192 0.00172 -0.02548 AFIX 23 H48A 2 0.765138 0.620137 0.908222 11.00000 -1.20000 H48B 2 0.633189 0.652015 0.928686 11.00000 -1.20000 AFIX 0 C49 1 0.057718 0.636879 0.890575 11.00000 0.04968 0.06651 = 0.04655 0.00000 0.00345 -0.02307 AFIX 43 H49 2 0.091159 0.673777 0.916656 11.00000 -1.20000 AFIX 0 C50 1 0.013042 0.492890 0.867602 11.00000 0.04384 0.05766 = 0.05720 0.00935 -0.00448 -0.02221 C51 1 0.534689 0.753010 0.634465 11.00000 0.05964 0.04736 = 0.05941 0.00062 -0.01051 -0.01510 AFIX 23 H51A 2 0.459827 0.772494 0.656010 11.00000 -1.20000 H51B 2 0.527130 0.781279 0.592995 11.00000 -1.20000 AFIX 0 C52 1 0.308343 0.764589 0.976059 11.00000 0.05932 0.05972 = 0.04729 0.00461 -0.00456 -0.01597 AFIX 23 H52A 2 0.276641 0.761618 1.017997 11.00000 -1.20000 H52B 2 0.243760 0.789463 0.948149 11.00000 -1.20000 AFIX 0 C53 1 0.582257 0.203219 0.668706 11.00000 0.07607 0.05334 = 0.05495 0.00152 0.00116 -0.02902 AFIX 23 H53A 2 0.520111 0.208303 0.699593 11.00000 -1.20000 H53B 2 0.653061 0.162251 0.685391 11.00000 -1.20000 AFIX 0 C54 1 0.690224 0.758379 0.886778 11.00000 0.06375 0.06160 = 0.05549 -0.00681 0.00972 -0.02539 AFIX 23 H54A 2 0.743359 0.762757 0.852540 11.00000 -1.20000 H54B 2 0.612882 0.794737 0.875262 11.00000 -1.20000 AFIX 0 C55 1 -0.011969 0.430671 0.630220 11.00000 0.05569 0.06143 = 0.06257 -0.00324 0.00853 -0.01937 AFIX 23 H55A 2 0.071412 0.413576 0.621831 11.00000 -1.20000 H55B 2 -0.052662 0.436778 0.590584 11.00000 -1.20000 AFIX 0 C56 1 -0.045990 0.357664 0.671020 11.00000 0.05015 0.06609 = 0.07254 -0.00765 0.01114 -0.02312 AFIX 23 H56A 2 0.000733 0.349412 0.708677 11.00000 -1.20000 H56B 2 -0.127054 0.381186 0.683752 11.00000 -1.20000 AFIX 0 C57 1 0.625332 0.784084 0.670411 11.00000 0.06218 0.05503 = 0.06879 0.00084 -0.01677 -0.02020 AFIX 23 H57A 2 0.700872 0.759388 0.650381 11.00000 -1.20000 H57B 2 0.628764 0.758383 0.712563 11.00000 -1.20000 AFIX 0 C58 1 0.038776 0.826118 0.858180 11.00000 0.06075 0.06592 = 0.05780 -0.00696 -0.00149 -0.02655 AFIX 23 H58A 2 0.123150 0.803937 0.856299 11.00000 -1.20000 H58B 2 0.013541 0.824730 0.901583 11.00000 -1.20000 AFIX 0 C59 1 0.001132 0.923626 0.833071 11.00000 0.08416 0.06237 = 0.05618 -0.00021 0.00004 -0.03672 AFIX 23 H59A 2 0.017972 0.922085 0.788352 11.00000 -1.20000 H59B 2 0.046143 0.962640 0.852803 11.00000 -1.20000 AFIX 0 C60 1 0.551074 0.163636 0.609478 11.00000 0.08498 0.05839 = 0.06068 -0.00382 -0.00255 -0.02647 AFIX 23 H60A 2 0.542975 0.100067 0.617686 11.00000 -1.20000 H60B 2 0.475403 0.201663 0.596631 11.00000 -1.20000 AFIX 0 C61 1 -0.125528 0.968159 0.843603 11.00000 0.07181 0.06083 = 0.06904 0.00340 -0.00511 -0.02170 AFIX 23 H61A 2 -0.170182 0.925383 0.828473 11.00000 -1.20000 H61B 2 -0.140545 0.976852 0.888348 11.00000 -1.20000 AFIX 0 C62 1 -0.064969 0.360265 0.864432 11.00000 0.06353 0.06233 = 0.08060 0.00646 -0.01137 -0.03229 AFIX 23 H62A 2 -0.053147 0.343696 0.820319 11.00000 -1.20000 H62B 2 -0.140466 0.405087 0.869303 11.00000 -1.20000 AFIX 0 C63 1 0.374904 0.187720 0.868822 11.00000 0.06551 0.07709 = 0.06140 -0.00196 0.00287 -0.03627 AFIX 23 H63A 2 0.310131 0.218567 0.842519 11.00000 -1.20000 H63B 2 0.343996 0.174808 0.909336 11.00000 -1.20000 AFIX 0 C64 1 0.236880 0.227453 0.500125 11.00000 0.07715 0.06607 = 0.06611 0.00600 -0.02107 -0.03352 AFIX 23 H64A 2 0.311202 0.196388 0.480758 11.00000 -1.20000 H64B 2 0.241743 0.212552 0.544554 11.00000 -1.20000 AFIX 0 C65 1 0.387497 0.829349 0.976178 11.00000 0.06834 0.06232 = 0.06784 -0.00266 0.00337 -0.02086 AFIX 23 H65A 2 0.413294 0.836609 0.933488 11.00000 -1.20000 H65B 2 0.455904 0.800932 1.000666 11.00000 -1.20000 AFIX 0 C66 1 0.599889 0.889757 0.673899 11.00000 0.08389 0.05049 = 0.10921 -0.00584 -0.03860 -0.02117 AFIX 23 H66A 2 0.601623 0.915042 0.631861 11.00000 -1.20000 H66B 2 0.522041 0.914596 0.691202 11.00000 -1.20000 AFIX 0 C67 1 0.440878 0.098625 0.839325 11.00000 0.09234 0.07458 = 0.08230 -0.01509 0.00903 -0.03906 AFIX 23 H67A 2 0.508082 0.071231 0.864947 11.00000 -1.20000 H67B 2 0.469583 0.113070 0.798603 11.00000 -1.20000 AFIX 0 C68 1 0.143684 0.188700 0.472027 11.00000 0.08539 0.07251 = 0.09369 0.00651 -0.02736 -0.03443 AFIX 33 H68A 2 0.161458 0.121369 0.478512 11.00000 -1.20000 H68B 2 0.070028 0.217973 0.491658 11.00000 -1.20000 H68C 2 0.139539 0.201797 0.427814 11.00000 -1.20000 AFIX 0 C69 1 0.727113 0.800458 0.944512 11.00000 0.09902 0.08033 = 0.05583 -0.01376 0.00813 -0.04571 AFIX 33 H69A 2 0.726926 0.865437 0.936712 11.00000 -1.20000 H69B 2 0.673840 0.797498 0.978349 11.00000 -1.20000 H69C 2 0.804313 0.765519 0.955628 11.00000 -1.20000 AFIX 0 C70 1 -0.031185 0.264220 0.640311 11.00000 0.07322 0.07317 = 0.08549 -0.00390 0.00669 -0.02646 AFIX 23 H70A 2 0.048862 0.241216 0.625706 11.00000 -1.20000 H70B 2 -0.081644 0.270829 0.604166 11.00000 -1.20000 AFIX 0 C71 1 0.152301 0.969364 0.615235 11.00000 0.08382 0.06422 = 0.09929 -0.01355 0.02374 -0.02507 AFIX 23 H71A 2 0.123408 0.981151 0.572809 11.00000 -1.20000 H71B 2 0.127702 1.028276 0.638629 11.00000 -1.20000 AFIX 0 C72 1 0.100017 0.896411 0.645075 11.00000 0.08771 0.06372 = 0.08128 -0.01534 0.02546 -0.03370 AFIX 23 H72A 2 0.128083 0.883603 0.687581 11.00000 -1.20000 H72B 2 0.015629 0.918617 0.646601 11.00000 -1.20000 AFIX 0 C73 1 0.279045 0.939934 0.613238 11.00000 0.09000 0.07427 = 0.08145 0.00514 -0.00925 -0.03542 AFIX 23 H73A 2 0.303670 0.883020 0.587808 11.00000 -1.20000 H73B 2 0.307766 0.924617 0.655398 11.00000 -1.20000 AFIX 0 C74 1 0.033344 0.125214 0.950853 11.00000 0.10024 0.06502 = 0.08301 0.00433 -0.01819 -0.02439 AFIX 33 H74A 2 0.110459 0.083883 0.952458 11.00000 -1.20000 H74B 2 0.007913 0.146841 0.992468 11.00000 -1.20000 H74C 2 -0.019259 0.091392 0.933791 11.00000 -1.20000 AFIX 0 C75 1 0.632919 0.158916 0.557274 11.00000 0.11195 0.07582 = 0.07040 -0.01610 0.00948 -0.03055 AFIX 23 H75A 2 0.601579 0.134434 0.520830 11.00000 -1.20000 H75B 2 0.637562 0.222914 0.547439 11.00000 -1.20000 AFIX 0 C77 1 -0.062828 0.274923 0.901284 11.00000 0.07814 0.07640 = 0.13946 0.01355 -0.02884 -0.03834 AFIX 23 H77A 2 -0.094399 0.296141 0.942510 11.00000 -1.20000 H77B 2 -0.117606 0.244213 0.882025 11.00000 -1.20000 AFIX 0 C78 1 0.330547 0.925380 1.002726 11.00000 0.10179 0.06586 = 0.09026 -0.00725 0.00872 -0.02399 AFIX 33 H78A 2 0.385126 0.964267 1.001731 11.00000 -1.20000 H78B 2 0.263713 0.954523 0.978123 11.00000 -1.20000 H78C 2 0.306337 0.918835 1.045323 11.00000 -1.20000 AFIX 0 C79 1 -0.166285 1.060690 0.811977 11.00000 0.10990 0.06496 = 0.09215 0.00961 -0.02771 -0.03007 AFIX 33 H79A 2 -0.248081 1.085752 0.820434 11.00000 -1.20000 H79B 2 -0.123801 1.103977 0.827432 11.00000 -1.20000 H79C 2 -0.153460 1.052471 0.767514 11.00000 -1.20000 AFIX 0 C80 1 -0.060568 0.193942 0.685314 11.00000 0.07386 0.06969 = 0.12390 0.01271 0.01786 -0.02509 AFIX 33 H80A 2 -0.050485 0.133818 0.664619 11.00000 -1.20000 H80B 2 -0.009843 0.186763 0.720796 11.00000 -1.20000 H80C 2 -0.140155 0.216332 0.699288 11.00000 -1.20000 AFIX 0 C82 1 0.685542 0.921991 0.713451 11.00000 0.11778 0.05833 = 0.13534 0.00022 -0.06025 -0.03060 AFIX 33 H82A 2 0.666262 0.990068 0.714508 11.00000 -1.20000 H82B 2 0.683016 0.898121 0.755334 11.00000 -1.20000 H82C 2 0.762571 0.898566 0.696013 11.00000 -1.20000 AFIX 0 C83 1 0.332064 1.015851 0.586499 11.00000 0.09475 0.08197 = 0.11388 0.01848 -0.02238 -0.03830 AFIX 33 H83A 2 0.415586 0.993536 0.586041 11.00000 -1.20000 H83B 2 0.305112 1.030351 0.544436 11.00000 -1.20000 H83C 2 0.309208 1.071941 0.612016 11.00000 -1.20000 AFIX 0 C84 1 0.264941 0.326403 0.715577 11.00000 0.07197 0.20142 = 0.07325 0.02136 0.01003 0.00681 C85 1 0.371364 0.025922 0.830707 11.00000 0.12632 0.10012 = 0.08882 -0.00505 0.00848 -0.05807 AFIX 23 H85A 2 0.424445 -0.034122 0.819166 11.00000 -1.20000 H85B 2 0.334997 0.017048 0.870533 11.00000 -1.20000 AFIX 0 C86 1 0.296068 0.485182 0.724913 11.00000 0.08821 0.21564 = 0.06509 0.02683 0.01015 0.00269 AFIX 23 H86A 2 0.242033 0.508562 0.691244 11.00000 -1.20000 H86B 2 0.372958 0.462114 0.706053 11.00000 -1.20000 AFIX 0 C87 1 0.034769 0.208170 0.910314 11.00000 0.08954 0.09351 = 0.23609 0.05290 -0.06204 -0.04839 AFIX 23 H87A 2 0.091329 0.238850 0.927674 11.00000 -1.20000 H87B 2 0.064321 0.183737 0.869353 11.00000 -1.20000 AFIX 0 C88 1 0.298517 0.565692 0.766716 11.00000 0.08485 0.25395 = 0.05384 0.00919 0.01073 -0.01755 AFIX 23 H88A 2 0.222695 0.586872 0.787073 11.00000 -1.20000 H88B 2 0.355241 0.542935 0.799272 11.00000 -1.20000 AFIX 0 C89 1 0.750655 0.100992 0.567422 11.00000 0.12323 0.14426 = 0.10393 -0.03220 0.01571 -0.03871 AFIX 33 H89A 2 0.797615 0.102436 0.530548 11.00000 -1.20000 H89B 2 0.784053 0.125525 0.602549 11.00000 -1.20000 H89C 2 0.747970 0.036800 0.575866 11.00000 -1.20000 AFIX 0 C90 1 0.326622 0.646988 0.736626 11.00000 0.14425 0.22820 = 0.06664 0.04051 0.01002 0.00179 AFIX 23 H90A 2 0.401623 0.624641 0.715587 11.00000 -1.20000 H90B 2 0.269279 0.669149 0.704275 11.00000 -1.20000 AFIX 0 C91 1 0.280477 0.050998 0.782993 11.00000 0.15449 0.13578 = 0.13804 -0.03831 -0.01847 -0.05918 AFIX 33 H91A 2 0.240132 0.001619 0.780171 11.00000 -1.20000 H91B 2 0.226117 0.109517 0.794512 11.00000 -1.20000 H91C 2 0.315699 0.058271 0.743069 11.00000 -1.20000 AFIX 0 C92 1 0.263569 0.407143 0.753874 11.00000 0.14981 0.28055 = 0.06274 0.00116 0.02261 -0.07747 AFIX 23 H92A 2 0.185406 0.430134 0.771182 11.00000 -1.20000 H92B 2 0.315389 0.386162 0.788835 11.00000 -1.20000 AFIX 0 C93 1 0.332005 0.726170 0.773656 11.00000 0.08408 0.16267 = 0.06968 0.01949 0.01238 0.00353 HKLF 4 REM 170421H4 REM R1 = 0.0831 for 6903 Fo > 4sig(Fo) and 0.1360 for all 13647 data REM 839 parameters refined using 0 restraints END WGHT 0.1544 0.0000 REM Instructions for potential hydrogen bonds HTAB C20 O1 HTAB C27 O4 HTAB C49 O5 EQIV $1 x-1, y, z HTAB C62 O1_$1 REM Highest difference peak 0.490, deepest hole -0.324, 1-sigma level 0.058 Q1 1 -0.0204 0.2440 0.9504 11.00000 0.05 0.49 Q2 1 0.2824 1.0801 0.6687 11.00000 0.05 0.45 Q3 1 0.6002 0.0922 0.5084 11.00000 0.05 0.43 Q4 1 0.1180 0.0527 0.4289 11.00000 0.05 0.38 Q5 1 -0.0147 0.2569 0.8611 11.00000 0.05 0.37 Q6 1 0.2156 1.0101 0.6895 11.00000 0.05 0.36 Q7 1 0.9591 0.0611 0.5020 11.00000 0.05 0.34 Q8 1 0.0551 0.1908 0.9064 11.00000 0.05 0.29 Q9 1 0.0128 1.1077 0.5441 11.00000 0.05 0.29 Q10 1 0.0164 0.3273 0.8390 11.00000 0.05 0.28 Q11 1 0.2171 0.9397 0.6531 11.00000 0.05 0.27 Q12 1 0.1543 0.7955 0.6159 11.00000 0.05 0.26 Q13 1 0.4368 -0.0627 0.8204 11.00000 0.05 0.25 Q14 1 0.0626 0.5306 0.9170 11.00000 0.05 0.25 Q15 1 0.9465 0.0051 0.5205 11.00000 0.05 0.23 Q16 1 0.5673 -0.0393 0.8232 11.00000 0.05 0.22 Q17 1 0.3053 0.5964 0.8119 11.00000 0.05 0.21 Q18 1 -0.0366 0.4406 0.6211 11.00000 0.05 0.21 Q19 1 0.0339 0.7213 0.6810 11.00000 0.05 0.21 Q20 1 -0.0795 0.3585 0.6413 11.00000 0.05 0.21 Q21 1 -0.0392 0.3449 0.6235 11.00000 0.05 0.21 Q22 1 0.0745 0.6276 0.6616 11.00000 0.05 0.20 Q23 1 0.6214 0.5112 0.9058 11.00000 0.05 0.19 Q24 1 0.3176 -0.0469 0.7482 11.00000 0.05 0.19 Q25 1 -0.0554 0.4577 0.6101 11.00000 0.05 0.18 Q26 1 0.1742 0.8499 0.6678 11.00000 0.05 0.18 Q27 1 0.3212 0.1800 0.5132 11.00000 0.05 0.18 Q28 1 0.6163 0.2940 0.6112 11.00000 0.05 0.18 Q29 1 0.0843 0.0848 0.9210 11.00000 0.05 0.18 Q30 1 0.3077 0.4379 0.6790 11.00000 0.05 0.18 Q31 1 0.2390 0.6877 0.7500 11.00000 0.05 0.18 Q32 1 0.6099 0.3152 0.6043 11.00000 0.05 0.17 Q33 1 0.0135 0.2914 0.7044 11.00000 0.05 0.17 Q34 1 -0.0670 0.0995 0.9600 11.00000 0.05 0.17 Q35 1 0.1519 0.8654 0.6643 11.00000 0.05 0.17 Q36 1 0.4015 0.8001 0.7820 11.00000 0.05 0.17 Q37 1 -0.0349 0.9349 0.6085 11.00000 0.05 0.17 Q38 1 0.2584 0.5443 0.5714 11.00000 0.05 0.17 Q39 1 0.1758 0.4969 0.5443 11.00000 0.05 0.16 Q40 1 0.0103 0.8242 0.8668 11.00000 0.05 0.16 Q41 1 0.3340 0.3708 0.7068 11.00000 0.05 0.16 Q42 1 0.2652 0.5083 0.7803 11.00000 0.05 0.16 Q43 1 0.3215 0.3914 0.7004 11.00000 0.05 0.16 Q44 1 0.8807 0.6586 0.9154 11.00000 0.05 0.16 Q45 1 0.2543 0.3486 0.7082 11.00000 0.05 0.16 Q46 1 0.3664 -0.0839 0.8022 11.00000 0.05 0.16 Q47 1 0.0935 0.5278 0.8749 11.00000 0.05 0.16 Q48 1 0.1999 0.4401 0.4970 11.00000 0.05 0.16 Q49 1 0.7588 0.5899 0.7896 11.00000 0.05 0.16 Q50 1 0.2392 0.5749 0.5240 11.00000 0.05 0.16 Q51 1 0.6586 0.9278 0.7216 11.00000 0.05 0.16 Q52 1 0.3386 0.6563 0.7580 11.00000 0.05 0.16 Q53 1 0.7179 0.4941 0.8095 11.00000 0.05 0.15 Q54 1 0.6052 0.4974 0.8328 11.00000 0.05 0.15 Q55 1 0.2342 0.7885 0.5797 11.00000 0.05 0.15 Q56 1 0.5644 0.3613 0.8015 11.00000 0.05 0.15 Q57 1 0.0804 0.1117 0.9984 11.00000 0.05 0.15 Q58 1 -0.0611 0.0886 0.5958 11.00000 0.05 0.15 Q59 1 0.6591 0.3147 0.5918 11.00000 0.05 0.15 Q60 1 0.9238 0.0953 0.5704 11.00000 0.05 0.15 Q61 1 0.2255 0.5590 0.7493 11.00000 0.05 0.15 Q62 1 0.1858 0.6469 0.9835 11.00000 0.05 0.15 Q63 1 0.3672 0.6289 0.7634 11.00000 0.05 0.15 Q64 1 0.1261 0.6500 0.9132 11.00000 0.05 0.15 Q65 1 0.6382 0.6469 0.6893 11.00000 0.05 0.15 Q66 1 0.0933 0.6189 0.8626 11.00000 0.05 0.15 Q67 1 -0.0953 0.4971 0.6049 11.00000 0.05 0.14 Q68 1 -0.0244 0.7325 0.8919 11.00000 0.05 0.14 Q69 1 0.2958 0.2103 0.9103 11.00000 0.05 0.14 Q70 1 -0.0143 0.2634 0.5910 11.00000 0.05 0.14 Q71 1 -0.0856 1.0978 0.7977 11.00000 0.05 0.14 Q72 1 0.8668 0.0441 0.5465 11.00000 0.05 0.14 Q73 1 -0.0451 0.2310 0.7385 11.00000 0.05 0.14 Q74 1 0.7599 0.7910 0.9449 11.00000 0.05 0.14 Q75 1 -0.0846 0.5404 0.8601 11.00000 0.05 0.14 Q76 1 -0.0456 0.4392 0.5703 11.00000 0.05 0.14 Q77 1 0.0209 0.7851 0.7451 11.00000 0.05 0.14 Q78 1 0.2889 0.7731 1.0315 11.00000 0.05 0.14 Q79 1 0.5652 0.8885 0.6772 11.00000 0.05 0.14 Q80 1 0.3691 0.5351 0.8845 11.00000 0.05 0.14 Q81 1 -0.0175 0.1689 0.6945 11.00000 0.05 0.14 Q82 1 0.2398 0.4874 1.0016 11.00000 0.05 0.14 Q83 1 -0.0594 0.6779 0.9041 11.00000 0.05 0.14 Q84 1 -0.0786 0.7706 0.6955 11.00000 0.05 0.14 Q85 1 0.7193 0.2385 0.6032 11.00000 0.05 0.14 Q86 1 -0.0518 0.1051 0.9300 11.00000 0.05 0.14 Q87 1 -0.0066 0.4089 0.9527 11.00000 0.05 0.13 Q88 1 0.0939 0.6846 0.9385 11.00000 0.05 0.13 Q89 1 0.1875 0.0929 0.4627 11.00000 0.05 0.13 Q90 1 0.2752 0.7496 1.0455 11.00000 0.05 0.13 Q91 1 -0.0876 0.5223 0.8890 11.00000 0.05 0.13 Q92 1 0.6807 0.3405 0.6464 11.00000 0.05 0.13 Q93 1 0.5447 0.0181 0.7965 11.00000 0.05 0.13 Q94 1 0.6956 0.6074 0.6215 11.00000 0.05 0.13 Q95 1 -0.1437 0.3463 0.5906 11.00000 0.05 0.13 Q96 1 0.0201 0.9656 0.8931 11.00000 0.05 0.13 Q97 1 0.6947 0.5575 0.7077 11.00000 0.05 0.13 Q98 1 0.3062 0.2293 0.6885 11.00000 0.05 0.13 Q99 1 0.1008 0.7781 0.6843 11.00000 0.05 0.13 Q100 1 0.2091 0.6433 0.9638 11.00000 0.05 0.13 Q101 1 -0.0195 0.4231 0.9422 11.00000 0.05 0.13 Q102 1 -0.1146 0.3896 0.8192 11.00000 0.05 0.13 Q103 1 0.2573 0.7036 0.9816 11.00000 0.05 0.13 Q104 1 -0.0730 0.8732 0.8370 11.00000 0.05 0.13 Q105 1 -0.0290 0.5333 0.5962 11.00000 0.05 0.13 Q106 1 0.3204 0.2990 0.8802 11.00000 0.05 0.13 Q107 1 0.2228 0.3403 0.9107 11.00000 0.05 0.13 Q108 1 -0.1399 0.2474 0.8984 11.00000 0.05 0.13 Q109 1 -0.1921 1.0796 0.7596 11.00000 0.05 0.13 Q110 1 -0.1120 0.5033 0.7978 11.00000 0.05 0.13 Q111 1 0.6775 0.5795 0.6516 11.00000 0.05 0.13 Q112 1 0.3245 0.5981 0.6904 11.00000 0.05 0.13 Q113 1 0.4395 -0.1117 0.7889 11.00000 0.05 0.13 Q114 1 0.7007 0.7001 0.9822 11.00000 0.05 0.13 Q115 1 -0.0521 0.5577 0.7240 11.00000 0.05 0.13 Q116 1 0.1819 0.6046 0.4802 11.00000 0.05 0.13 ; _shelx_res_checksum 28357 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z 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 O1 O 0.65867(17) 0.52082(14) 0.84764(9) 0.0526(6) Uani 1 1 d . . O2 O 0.59925(18) 0.29318(13) 0.65556(9) 0.0540(6) Uani 1 1 d . . O3 O 0.56965(17) 0.65374(13) 0.62966(9) 0.0521(6) Uani 1 1 d . . O4 O 0.28224(17) 0.46636(13) 0.51812(9) 0.0507(5) Uani 1 1 d . . O5 O 0.29738(17) 0.60707(14) 0.96296(9) 0.0556(6) Uani 1 1 d . . O6 O 0.45055(18) 0.24587(14) 0.87616(10) 0.0602(6) Uani 1 1 d . . O7 O -0.04438(18) 0.51473(14) 0.66434(10) 0.0593(6) Uani 1 1 d . . O8 O -0.01229(18) 0.76821(14) 0.82107(9) 0.0581(6) Uani 1 1 d . . O9 O 0.13408(19) 0.81390(14) 0.60807(10) 0.0608(6) Uani 1 1 d . . O10 O 0.02192(19) 0.40157(15) 0.88435(11) 0.0662(7) Uani 1 1 d . . N81 N 0.2682(5) 0.2663(4) 0.6847(2) 0.142(2) Uani 1 1 d . . N94 N 0.3369(5) 0.7870(4) 0.8010(3) 0.151(2) Uani 1 1 d . . C11 C 0.6433(2) 0.4664(2) 0.79823(13) 0.0465(8) Uani 1 1 d . . C12 C 0.3186(3) 0.6079(2) 0.55035(13) 0.0443(7) Uani 1 1 d . . C13 C 0.5333(3) 0.5127(2) 0.59709(13) 0.0458(7) Uani 1 1 d . . C14 C 0.6161(3) 0.3472(2) 0.70464(13) 0.0464(8) Uani 1 1 d . . C15 C 0.3560(3) 0.5111(2) 0.54633(13) 0.0462(7) Uani 1 1 d . . C16 C 0.6511(2) 0.4914(2) 0.73732(13) 0.0456(7) Uani 1 1 d . . H16 H 0.6660 0.5497 0.7279 0.055 Uiso 1 1 calc R U C17 C 0.4958(3) 0.6097(2) 0.60101(13) 0.0454(7) Uani 1 1 d . . C18 C 0.6099(2) 0.3219(2) 0.76562(13) 0.0461(7) Uani 1 1 d . . H18 H 0.5963 0.2631 0.7749 0.055 Uiso 1 1 calc R U C19 C 0.6232(2) 0.3799(2) 0.81370(13) 0.0449(7) Uani 1 1 d . . C20 C 0.4499(3) 0.4796(2) 0.92390(13) 0.0484(8) Uani 1 1 d . . H20 H 0.5024 0.5175 0.9261 0.058 Uiso 1 1 calc R U C21 C 0.6375(2) 0.4326(2) 0.68943(13) 0.0443(7) Uani 1 1 d . . C22 C 0.0881(3) 0.7401(2) 0.62351(14) 0.0509(8) Uani 1 1 d . . C23 C 0.3907(3) 0.6556(2) 0.57705(13) 0.0473(8) Uani 1 1 d . . H23 H 0.3675 0.7216 0.5790 0.057 Uiso 1 1 calc R U C24 C 0.4095(3) 0.3347(2) 0.89981(14) 0.0510(8) Uani 1 1 d . . C25 C 0.1165(2) 0.6633(2) 0.58343(13) 0.0463(7) Uani 1 1 d . . C26 C 0.3378(3) 0.5163(2) 0.94288(13) 0.0491(8) Uani 1 1 d . . C27 C 0.0707(3) 0.5880(2) 0.59663(14) 0.0500(8) Uani 1 1 d . . H27 H 0.0881 0.5354 0.5701 0.060 Uiso 1 1 calc R U C28 C -0.0293(3) 0.6657(2) 0.68705(14) 0.0482(8) Uani 1 1 d . . C29 C 0.6473(2) 0.46073(19) 0.62280(13) 0.0471(8) Uani 1 1 d . . H29A H 0.7017 0.5006 0.6198 0.057 Uiso 1 1 calc R U H29B H 0.6785 0.4043 0.5977 0.057 Uiso 1 1 calc R U C30 C 0.4882(3) 0.3892(2) 0.90182(13) 0.0469(7) Uani 1 1 d . . C31 C 0.4614(3) 0.4647(2) 0.56917(13) 0.0473(8) Uani 1 1 d . . H31 H 0.4853 0.3990 0.5658 0.057 Uiso 1 1 calc R U C32 C 0.0159(3) 0.7407(2) 0.67353(14) 0.0504(8) Uani 1 1 d . . H32 H -0.0032 0.7940 0.6994 0.060 Uiso 1 1 calc R U C33 C 0.1999(2) 0.6581(2) 0.53089(13) 0.0490(8) Uani 1 1 d . . H33A H 0.1996 0.7217 0.5172 0.059 Uiso 1 1 calc R U H33B H 0.1764 0.6249 0.4958 0.059 Uiso 1 1 calc R U C34 C 0.0006(3) 0.6768(2) 0.83795(14) 0.0499(8) Uani 1 1 d . . C35 C 0.2605(3) 0.4616(2) 0.94175(13) 0.0490(8) Uani 1 1 d . . C36 C 0.0008(3) 0.5882(2) 0.64738(14) 0.0505(8) Uani 1 1 d . . C37 C 0.6554(3) 0.6168(2) 0.83679(13) 0.0492(8) Uani 1 1 d . . H37A H 0.5775 0.6512 0.8247 0.059 Uiso 1 1 calc R U H37B H 0.7094 0.6221 0.8032 0.059 Uiso 1 1 calc R U C38 C -0.0487(3) 0.6242(2) 0.79896(14) 0.0495(8) Uani 1 1 d . . C39 C 0.6100(2) 0.3531(2) 0.87969(13) 0.0483(8) Uani 1 1 d . . H39A H 0.6613 0.3788 0.9058 0.058 Uiso 1 1 calc R U H39B H 0.6326 0.2846 0.8834 0.058 Uiso 1 1 calc R U C40 C 0.1359(3) 0.5003(2) 0.96065(14) 0.0535(8) Uani 1 1 d . . H40A H 0.1045 0.4495 0.9770 0.064 Uiso 1 1 calc R U H40B H 0.1306 0.5472 0.9936 0.064 Uiso 1 1 calc R U C41 C 0.2166(3) 0.3324(2) 0.49230(15) 0.0558(9) Uani 1 1 d . . H41A H 0.2144 0.3478 0.4479 0.067 Uiso 1 1 calc R U H41B H 0.1418 0.3641 0.5109 0.067 Uiso 1 1 calc R U C42 C 0.0668(3) 0.5445(2) 0.90569(14) 0.0512(8) Uani 1 1 d . . C43 C 0.3100(3) 0.3668(2) 0.52244(14) 0.0514(8) Uani 1 1 d . . H43A H 0.3166 0.3477 0.5661 0.062 Uiso 1 1 calc R U H43B H 0.3842 0.3398 0.5016 0.062 Uiso 1 1 calc R U C44 C 0.2979(3) 0.3700(2) 0.92080(13) 0.0502(8) Uani 1 1 d . . H44 H 0.2462 0.3312 0.9209 0.060 Uiso 1 1 calc R U C45 C 0.3709(3) 0.6678(2) 0.95532(14) 0.0533(8) Uani 1 1 d . . H45A H 0.3941 0.6690 0.9116 0.064 Uiso 1 1 calc R U H45B H 0.4407 0.6453 0.9800 0.064 Uiso 1 1 calc R U C46 C -0.1086(3) 0.6664(2) 0.74105(13) 0.0500(8) Uani 1 1 d . . H46A H -0.1655 0.6317 0.7297 0.060 Uiso 1 1 calc R U H46B H -0.1506 0.7314 0.7499 0.060 Uiso 1 1 calc R U C47 C -0.0419(3) 0.5324(2) 0.81485(14) 0.0535(8) Uani 1 1 d . . H47 H -0.0758 0.4957 0.7889 0.064 Uiso 1 1 calc R U C48 C 0.6885(3) 0.6566(2) 0.89560(13) 0.0534(8) Uani 1 1 d . . H48A H 0.7651 0.6201 0.9082 0.064 Uiso 1 1 calc R U H48B H 0.6332 0.6520 0.9287 0.064 Uiso 1 1 calc R U C49 C 0.0577(3) 0.6369(2) 0.89057(14) 0.0528(8) Uani 1 1 d . . H49 H 0.0912 0.6738 0.9167 0.063 Uiso 1 1 calc R U C50 C 0.0130(3) 0.4929(2) 0.86760(15) 0.0512(8) Uani 1 1 d . . C51 C 0.5347(3) 0.75301(19) 0.63447(15) 0.0551(9) Uani 1 1 d . . H51A H 0.4598 0.7725 0.6560 0.066 Uiso 1 1 calc R U H51B H 0.5271 0.7813 0.5930 0.066 Uiso 1 1 calc R U C52 C 0.3083(3) 0.7646(2) 0.97606(14) 0.0552(8) Uani 1 1 d . . H52A H 0.2766 0.7616 1.0180 0.066 Uiso 1 1 calc R U H52B H 0.2438 0.7895 0.9481 0.066 Uiso 1 1 calc R U C53 C 0.5823(3) 0.2032(2) 0.66871(15) 0.0592(9) Uani 1 1 d . . H53A H 0.5201 0.2083 0.6996 0.071 Uiso 1 1 calc R U H53B H 0.6531 0.1623 0.6854 0.071 Uiso 1 1 calc R U C54 C 0.6902(3) 0.7584(2) 0.88678(15) 0.0586(9) Uani 1 1 d . . H54A H 0.7434 0.7628 0.8525 0.070 Uiso 1 1 calc R U H54B H 0.6129 0.7947 0.8753 0.070 Uiso 1 1 calc R U C55 C -0.0120(3) 0.4307(2) 0.63022(15) 0.0591(9) Uani 1 1 d . . H55A H 0.0714 0.4136 0.6218 0.071 Uiso 1 1 calc R U H55B H -0.0527 0.4368 0.5906 0.071 Uiso 1 1 calc R U C56 C -0.0460(3) 0.3577(2) 0.67102(16) 0.0615(9) Uani 1 1 d . . H56A H 0.0007 0.3494 0.7087 0.074 Uiso 1 1 calc R U H56B H -0.1271 0.3812 0.6838 0.074 Uiso 1 1 calc R U C57 C 0.6253(3) 0.7841(2) 0.67041(16) 0.0609(9) Uani 1 1 d . . H57A H 0.7009 0.7594 0.6504 0.073 Uiso 1 1 calc R U H57B H 0.6288 0.7584 0.7126 0.073 Uiso 1 1 calc R U C58 C 0.0388(3) 0.8261(2) 0.85818(15) 0.0596(9) Uani 1 1 d . . H58A H 0.1232 0.8039 0.8563 0.071 Uiso 1 1 calc R U H58B H 0.0135 0.8247 0.9016 0.071 Uiso 1 1 calc R U C59 C 0.0011(3) 0.9236(2) 0.83307(15) 0.0643(10) Uani 1 1 d . . H59A H 0.0180 0.9221 0.7884 0.077 Uiso 1 1 calc R U H59B H 0.0461 0.9626 0.8528 0.077 Uiso 1 1 calc R U C60 C 0.5511(3) 0.1636(2) 0.60948(16) 0.0665(10) Uani 1 1 d . . H60A H 0.5430 0.1001 0.6177 0.080 Uiso 1 1 calc R U H60B H 0.4754 0.2017 0.5966 0.080 Uiso 1 1 calc R U C61 C -0.1255(3) 0.9682(2) 0.84360(16) 0.0663(10) Uani 1 1 d . . H61A H -0.1702 0.9254 0.8285 0.080 Uiso 1 1 calc R U H61B H -0.1405 0.9769 0.8883 0.080 Uiso 1 1 calc R U C62 C -0.0650(3) 0.3603(2) 0.86443(17) 0.0658(10) Uani 1 1 d . . H62A H -0.0531 0.3437 0.8203 0.079 Uiso 1 1 calc R U H62B H -0.1405 0.4051 0.8693 0.079 Uiso 1 1 calc R U C63 C 0.3749(3) 0.1877(2) 0.86882(16) 0.0647(10) Uani 1 1 d . . H63A H 0.3101 0.2186 0.8425 0.078 Uiso 1 1 calc R U H63B H 0.3440 0.1748 0.9093 0.078 Uiso 1 1 calc R U C64 C 0.2369(3) 0.2275(2) 0.50012(16) 0.0668(10) Uani 1 1 d . . H64A H 0.3112 0.1964 0.4808 0.080 Uiso 1 1 calc R U H64B H 0.2417 0.2126 0.5446 0.080 Uiso 1 1 calc R U C65 C 0.3875(3) 0.8293(2) 0.97618(17) 0.0654(10) Uani 1 1 d . . H65A H 0.4133 0.8366 0.9335 0.078 Uiso 1 1 calc R U H65B H 0.4559 0.8009 1.0007 0.078 Uiso 1 1 calc R U C66 C 0.5999(3) 0.8898(2) 0.67390(19) 0.0801(12) Uani 1 1 d . . H66A H 0.6016 0.9150 0.6319 0.096 Uiso 1 1 calc R U H66B H 0.5220 0.9146 0.6912 0.096 Uiso 1 1 calc R U C67 C 0.4409(3) 0.0986(2) 0.83933(19) 0.0799(12) Uani 1 1 d . . H67A H 0.5081 0.0712 0.8649 0.096 Uiso 1 1 calc R U H67B H 0.4696 0.1131 0.7986 0.096 Uiso 1 1 calc R U C68 C 0.1437(3) 0.1887(2) 0.47203(18) 0.0810(12) Uani 1 1 d . . H68A H 0.1615 0.1214 0.4785 0.097 Uiso 1 1 calc R U H68B H 0.0700 0.2180 0.4917 0.097 Uiso 1 1 calc R U H68C H 0.1395 0.2018 0.4278 0.097 Uiso 1 1 calc R U C69 C 0.7271(3) 0.8005(2) 0.94451(15) 0.0743(11) Uani 1 1 d . . H69A H 0.7269 0.8654 0.9367 0.089 Uiso 1 1 calc R U H69B H 0.6738 0.7975 0.9783 0.089 Uiso 1 1 calc R U H69C H 0.8043 0.7655 0.9556 0.089 Uiso 1 1 calc R U C70 C -0.0312(3) 0.2642(2) 0.64031(18) 0.0759(11) Uani 1 1 d . . H70A H 0.0489 0.2412 0.6257 0.091 Uiso 1 1 calc R U H70B H -0.0816 0.2708 0.6042 0.091 Uiso 1 1 calc R U C71 C 0.1523(3) 0.9694(2) 0.6152(2) 0.0815(12) Uani 1 1 d . . H71A H 0.1234 0.9812 0.5728 0.098 Uiso 1 1 calc R U H71B H 0.1277 1.0283 0.6386 0.098 Uiso 1 1 calc R U C72 C 0.1000(3) 0.8964(2) 0.64507(18) 0.0752(11) Uani 1 1 d . . H72A H 0.1281 0.8836 0.6876 0.090 Uiso 1 1 calc R U H72B H 0.0156 0.9186 0.6466 0.090 Uiso 1 1 calc R U C73 C 0.2790(3) 0.9399(3) 0.61324(18) 0.0792(11) Uani 1 1 d . . H73A H 0.3037 0.8830 0.5878 0.095 Uiso 1 1 calc R U H73B H 0.3078 0.9246 0.6554 0.095 Uiso 1 1 calc R U C74 C 0.0333(3) 0.1252(2) 0.95085(18) 0.0820(12) Uani 1 1 d . . H74A H 0.1105 0.0839 0.9525 0.098 Uiso 1 1 calc R U H74B H 0.0079 0.1468 0.9925 0.098 Uiso 1 1 calc R U H74C H -0.0193 0.0914 0.9338 0.098 Uiso 1 1 calc R U C75 C 0.6329(4) 0.1589(3) 0.55727(18) 0.0849(12) Uani 1 1 d . . H75A H 0.6016 0.1344 0.5208 0.102 Uiso 1 1 calc R U H75B H 0.6376 0.2229 0.5474 0.102 Uiso 1 1 calc R U C77 C -0.0628(4) 0.2749(3) 0.9013(2) 0.0944(14) Uani 1 1 d . . H77A H -0.0944 0.2961 0.9425 0.113 Uiso 1 1 calc R U H77B H -0.1176 0.2442 0.8820 0.113 Uiso 1 1 calc R U C78 C 0.3305(4) 0.9254(2) 1.00273(19) 0.0855(12) Uani 1 1 d . . H78A H 0.3851 0.9643 1.0017 0.103 Uiso 1 1 calc R U H78B H 0.2637 0.9545 0.9781 0.103 Uiso 1 1 calc R U H78C H 0.3063 0.9188 1.0453 0.103 Uiso 1 1 calc R U C79 C -0.1663(4) 1.0607(2) 0.81198(19) 0.0873(13) Uani 1 1 d . . H79A H -0.2481 1.0858 0.8204 0.105 Uiso 1 1 calc R U H79B H -0.1238 1.1040 0.8274 0.105 Uiso 1 1 calc R U H79C H -0.1535 1.0525 0.7675 0.105 Uiso 1 1 calc R U C80 C -0.0606(3) 0.1939(2) 0.6853(2) 0.0880(13) Uani 1 1 d . . H80A H -0.0505 0.1338 0.6646 0.106 Uiso 1 1 calc R U H80B H -0.0098 0.1868 0.7208 0.106 Uiso 1 1 calc R U H80C H -0.1402 0.2163 0.6993 0.106 Uiso 1 1 calc R U C82 C 0.6855(4) 0.9220(2) 0.7135(2) 0.1018(16) Uani 1 1 d . . H82A H 0.6663 0.9901 0.7145 0.122 Uiso 1 1 calc R U H82B H 0.6830 0.8981 0.7553 0.122 Uiso 1 1 calc R U H82C H 0.7626 0.8986 0.6960 0.122 Uiso 1 1 calc R U C83 C 0.3321(3) 1.0159(3) 0.5865(2) 0.0938(14) Uani 1 1 d . . H83A H 0.4156 0.9935 0.5860 0.113 Uiso 1 1 calc R U H83B H 0.3051 1.0304 0.5444 0.113 Uiso 1 1 calc R U H83C H 0.3092 1.0719 0.6120 0.113 Uiso 1 1 calc R U C84 C 0.2649(5) 0.3264(6) 0.7156(3) 0.123(2) Uani 1 1 d . . C85 C 0.3714(4) 0.0259(3) 0.8307(2) 0.0999(15) Uani 1 1 d . . H85A H 0.4244 -0.0341 0.8192 0.120 Uiso 1 1 calc R U H85B H 0.3350 0.0170 0.8705 0.120 Uiso 1 1 calc R U C86 C 0.2961(5) 0.4852(5) 0.7249(2) 0.130(2) Uani 1 1 d . . H86A H 0.2420 0.5086 0.6912 0.156 Uiso 1 1 calc R U H86B H 0.3730 0.4621 0.7061 0.156 Uiso 1 1 calc R U C87 C 0.0348(4) 0.2082(3) 0.9103(3) 0.135(2) Uani 1 1 d . . H87A H 0.0913 0.2389 0.9277 0.162 Uiso 1 1 calc R U H87B H 0.0643 0.1837 0.8694 0.162 Uiso 1 1 calc R U C88 C 0.2985(4) 0.5657(5) 0.7667(2) 0.135(2) Uani 1 1 d . . H88A H 0.2227 0.5869 0.7871 0.163 Uiso 1 1 calc R U H88B H 0.3552 0.5429 0.7993 0.163 Uiso 1 1 calc R U C89 C 0.7507(4) 0.1010(3) 0.5674(2) 0.1230(18) Uani 1 1 d . . H89A H 0.7976 0.1024 0.5305 0.148 Uiso 1 1 calc R U H89B H 0.7841 0.1255 0.6025 0.148 Uiso 1 1 calc R U H89C H 0.7480 0.0368 0.5759 0.148 Uiso 1 1 calc R U C90 C 0.3266(6) 0.6470(5) 0.7366(3) 0.155(3) Uani 1 1 d . . H90A H 0.4016 0.6246 0.7156 0.186 Uiso 1 1 calc R U H90B H 0.2693 0.6691 0.7043 0.186 Uiso 1 1 calc R U C91 C 0.2805(5) 0.0510(3) 0.7830(3) 0.139(2) Uani 1 1 d . . H91A H 0.2401 0.0016 0.7802 0.166 Uiso 1 1 calc R U H91B H 0.2261 0.1095 0.7945 0.166 Uiso 1 1 calc R U H91C H 0.3157 0.0583 0.7431 0.166 Uiso 1 1 calc R U C92 C 0.2636(6) 0.4071(6) 0.7539(3) 0.160(3) Uani 1 1 d . . H92A H 0.1854 0.4301 0.7712 0.192 Uiso 1 1 calc R U H92B H 0.3154 0.3862 0.7888 0.192 Uiso 1 1 calc R U C93 C 0.3320(5) 0.7262(5) 0.7737(3) 0.112(2) Uani 1 1 d . . 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 O1 0.0622(14) 0.0599(14) 0.0425(11) -0.0020(9) -0.0005(10) -0.0279(11) O2 0.0709(15) 0.0525(13) 0.0438(12) 0.0008(9) -0.0002(10) -0.0253(11) O3 0.0513(13) 0.0493(12) 0.0586(13) 0.0012(10) -0.0091(10) -0.0174(10) O4 0.0521(13) 0.0520(13) 0.0515(12) 0.0025(10) -0.0047(10) -0.0198(10) O5 0.0531(14) 0.0615(14) 0.0571(13) -0.0016(11) 0.0055(11) -0.0235(11) O6 0.0567(15) 0.0605(14) 0.0690(15) -0.0051(11) 0.0041(11) -0.0256(11) O7 0.0636(15) 0.0589(14) 0.0616(14) -0.0060(11) 0.0163(11) -0.0279(12) O8 0.0701(16) 0.0583(14) 0.0507(13) 0.0008(10) -0.0079(11) -0.0248(12) O9 0.0677(16) 0.0566(14) 0.0640(14) -0.0066(11) 0.0164(12) -0.0272(12) O10 0.0597(15) 0.0636(15) 0.0841(17) 0.0168(12) -0.0187(13) -0.0314(12) N81 0.108(4) 0.196(6) 0.098(4) 0.025(3) 0.013(3) 0.006(4) N94 0.141(4) 0.194(6) 0.110(5) 0.025(4) 0.003(4) -0.025(4) C11 0.0448(19) 0.057(2) 0.0403(16) -0.0036(14) 0.0005(13) -0.0182(15) C12 0.0475(19) 0.0484(18) 0.0401(15) 0.0064(13) 0.0008(13) -0.0178(15) C13 0.0475(19) 0.0508(18) 0.0421(16) 0.0074(13) -0.0017(14) -0.0176(15) C14 0.0475(19) 0.0506(19) 0.0442(16) -0.0026(14) -0.0007(14) -0.0179(15) C15 0.0433(19) 0.058(2) 0.0419(16) 0.0044(14) 0.0004(14) -0.0216(15) C16 0.0418(18) 0.0507(18) 0.0464(17) 0.0026(14) 0.0018(14) -0.0157(14) C17 0.0457(19) 0.0525(19) 0.0431(16) 0.0032(14) -0.0007(14) -0.0214(15) C18 0.0480(19) 0.0502(18) 0.0422(16) 0.0047(13) -0.0004(14) -0.0159(15) C19 0.0376(18) 0.0542(19) 0.0447(17) 0.0050(14) 0.0025(13) -0.0153(14) C20 0.049(2) 0.061(2) 0.0408(16) 0.0077(14) 0.0005(14) -0.0240(16) C21 0.0384(18) 0.0531(19) 0.0429(16) 0.0025(14) 0.0015(13) -0.0144(14) C22 0.050(2) 0.059(2) 0.0489(18) 0.0004(15) 0.0054(15) -0.0230(16) C23 0.050(2) 0.0455(18) 0.0479(17) 0.0077(13) -0.0002(14) -0.0146(15) C24 0.051(2) 0.058(2) 0.0475(18) 0.0031(15) 0.0022(15) -0.0202(16) C25 0.0366(18) 0.060(2) 0.0437(16) 0.0044(14) 0.0028(13) -0.0152(15) C26 0.048(2) 0.058(2) 0.0434(17) 0.0051(14) 0.0013(14) -0.0164(16) C27 0.0450(19) 0.060(2) 0.0472(17) -0.0021(15) 0.0055(14) -0.0185(16) C28 0.0408(19) 0.061(2) 0.0445(17) -0.0009(14) 0.0023(14) -0.0160(15) C29 0.048(2) 0.0492(18) 0.0451(17) 0.0034(13) 0.0013(14) -0.0141(15) C30 0.046(2) 0.0553(19) 0.0412(16) 0.0055(14) 0.0038(14) -0.0151(15) C31 0.057(2) 0.0502(18) 0.0395(16) 0.0046(13) 0.0011(14) -0.0224(16) C32 0.045(2) 0.061(2) 0.0475(17) -0.0019(15) 0.0034(15) -0.0176(16) C33 0.049(2) 0.0553(19) 0.0448(17) 0.0039(14) -0.0007(14) -0.0161(15) C34 0.050(2) 0.053(2) 0.0488(18) 0.0033(15) 0.0032(15) -0.0184(16) C35 0.0420(19) 0.066(2) 0.0429(16) 0.0092(14) 0.0007(14) -0.0206(16) C36 0.045(2) 0.057(2) 0.0527(19) 0.0001(15) 0.0028(15) -0.0203(16) C37 0.054(2) 0.053(2) 0.0455(17) 0.0007(14) 0.0028(14) -0.0222(16) C38 0.0448(19) 0.061(2) 0.0466(17) 0.0025(15) -0.0007(14) -0.0205(16) C39 0.049(2) 0.0568(19) 0.0422(16) 0.0078(14) -0.0024(14) -0.0183(15) C40 0.054(2) 0.064(2) 0.0475(18) 0.0052(15) 0.0023(15) -0.0230(17) C41 0.052(2) 0.062(2) 0.0567(19) -0.0016(16) -0.0050(16) -0.0207(17) C42 0.0441(19) 0.063(2) 0.0498(18) 0.0092(15) 0.0005(15) -0.0201(16) C43 0.051(2) 0.056(2) 0.0487(18) -0.0005(14) -0.0014(15) -0.0162(16) C44 0.049(2) 0.062(2) 0.0454(17) 0.0096(15) -0.0004(15) -0.0244(16) C45 0.053(2) 0.063(2) 0.0483(18) 0.0035(15) 0.0017(15) -0.0235(17) C46 0.0445(19) 0.061(2) 0.0464(17) 0.0009(14) 0.0020(14) -0.0161(15) C47 0.047(2) 0.065(2) 0.0529(19) -0.0018(16) 0.0001(15) -0.0224(17) C48 0.060(2) 0.062(2) 0.0441(17) -0.0019(15) 0.0017(15) -0.0255(17) C49 0.050(2) 0.067(2) 0.0465(18) 0.0000(15) 0.0034(15) -0.0231(17) C50 0.0438(19) 0.058(2) 0.0572(19) 0.0094(16) -0.0045(15) -0.0222(16) C51 0.060(2) 0.0474(19) 0.059(2) 0.0006(15) -0.0105(16) -0.0151(16) C52 0.059(2) 0.060(2) 0.0473(18) 0.0046(15) -0.0046(15) -0.0160(17) C53 0.076(3) 0.053(2) 0.055(2) 0.0015(15) 0.0012(17) -0.0290(18) C54 0.064(2) 0.062(2) 0.055(2) -0.0068(16) 0.0097(16) -0.0254(17) C55 0.056(2) 0.061(2) 0.063(2) -0.0032(17) 0.0085(17) -0.0194(17) C56 0.050(2) 0.066(2) 0.073(2) -0.0076(18) 0.0111(17) -0.0231(17) C57 0.062(2) 0.055(2) 0.069(2) 0.0008(16) -0.0168(18) -0.0202(17) C58 0.061(2) 0.066(2) 0.058(2) -0.0070(17) -0.0015(17) -0.0266(18) C59 0.084(3) 0.062(2) 0.056(2) -0.0002(17) 0.0000(19) -0.037(2) C60 0.085(3) 0.058(2) 0.061(2) -0.0038(17) -0.003(2) -0.026(2) C61 0.072(3) 0.061(2) 0.069(2) 0.0034(18) -0.0051(19) -0.0217(19) C62 0.064(2) 0.062(2) 0.081(3) 0.0065(19) -0.0114(19) -0.0323(19) C63 0.066(2) 0.077(2) 0.061(2) -0.0020(18) 0.0029(18) -0.036(2) C64 0.077(3) 0.066(2) 0.066(2) 0.0060(17) -0.0211(19) -0.034(2) C65 0.068(2) 0.062(2) 0.068(2) -0.0027(18) 0.0034(18) -0.0209(19) C66 0.084(3) 0.050(2) 0.109(3) -0.006(2) -0.039(2) -0.0212(19) C67 0.092(3) 0.075(2) 0.082(3) -0.015(2) 0.009(2) -0.039(2) C68 0.085(3) 0.073(3) 0.094(3) 0.007(2) -0.027(2) -0.034(2) C69 0.099(3) 0.080(3) 0.056(2) -0.0138(18) 0.008(2) -0.046(2) C70 0.073(3) 0.073(3) 0.085(3) -0.004(2) 0.007(2) -0.026(2) C71 0.084(3) 0.064(2) 0.099(3) -0.014(2) 0.024(2) -0.025(2) C72 0.088(3) 0.064(2) 0.081(3) -0.0153(19) 0.025(2) -0.034(2) C73 0.090(3) 0.074(3) 0.081(3) 0.005(2) -0.009(2) -0.035(2) C74 0.100(3) 0.065(2) 0.083(3) 0.004(2) -0.018(2) -0.024(2) C75 0.112(4) 0.076(3) 0.070(3) -0.016(2) 0.009(3) -0.031(3) C77 0.078(3) 0.076(3) 0.139(4) 0.014(3) -0.029(3) -0.038(3) C78 0.102(3) 0.066(2) 0.090(3) -0.007(2) 0.009(2) -0.024(2) C79 0.110(3) 0.065(3) 0.092(3) 0.010(2) -0.028(3) -0.030(2) C80 0.074(3) 0.070(3) 0.124(4) 0.013(2) 0.018(3) -0.025(2) C82 0.118(4) 0.058(2) 0.135(4) 0.000(2) -0.060(3) -0.031(2) C83 0.095(3) 0.082(3) 0.114(4) 0.018(2) -0.022(3) -0.038(3) C84 0.072(3) 0.201(7) 0.073(4) 0.021(4) 0.010(3) 0.007(4) C85 0.126(4) 0.100(3) 0.089(3) -0.005(3) 0.008(3) -0.058(3) C86 0.088(4) 0.216(6) 0.065(3) 0.027(4) 0.010(3) 0.003(4) C87 0.090(4) 0.094(4) 0.236(7) 0.053(4) -0.062(4) -0.048(3) C88 0.085(4) 0.254(7) 0.054(3) 0.009(4) 0.011(3) -0.018(4) C89 0.123(5) 0.144(4) 0.104(4) -0.032(3) 0.016(3) -0.039(4) C90 0.144(6) 0.228(7) 0.067(3) 0.041(5) 0.010(4) 0.002(5) C91 0.154(5) 0.136(4) 0.138(5) -0.038(4) -0.018(4) -0.059(4) C92 0.150(6) 0.281(9) 0.063(3) 0.001(5) 0.023(4) -0.077(6) C93 0.084(4) 0.163(6) 0.070(4) 0.019(3) 0.012(3) 0.004(4) 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 for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; O O 0.0492 0.0322 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0311 0.0180 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C11 O1 C37 118.5(2) C14 O2 C53 117.8(2) C17 O3 C51 117.4(2) C15 O4 C43 116.8(2) C26 O5 C45 117.4(2) C24 O6 C63 119.6(3) C36 O7 C55 118.8(2) C34 O8 C58 118.8(2) C22 O9 C72 117.2(2) C50 O10 C62 117.3(2) C16 C11 O1 123.8(3) C16 C11 C19 120.8(2) O1 C11 C19 115.4(3) C23 C12 C15 118.0(3) C23 C12 C33 120.8(3) C15 C12 C33 121.0(2) C31 C13 C17 117.9(3) C31 C13 C29 120.7(3) C17 C13 C29 121.4(2) O2 C14 C18 123.9(3) O2 C14 C21 115.7(3) C18 C14 C21 120.4(2) C31 C15 O4 123.3(3) C31 C15 C12 120.7(3) O4 C15 C12 116.1(3) C11 C16 C21 121.2(3) C11 C16 H16 119.4 C21 C16 H16 119.4 O3 C17 C23 124.2(3) O3 C17 C13 115.6(3) C23 C17 C13 120.2(3) C14 C18 C19 122.0(3) C14 C18 H18 119.0 C19 C18 H18 119.0 C18 C19 C11 117.5(3) C18 C19 C39 121.0(3) C11 C19 C39 121.4(2) C26 C20 C30 122.3(3) C26 C20 H20 118.8 C30 C20 H20 118.8 C14 C21 C16 118.1(3) C14 C21 C29 121.2(2) C16 C21 C29 120.7(3) C32 C22 O9 123.8(3) C32 C22 C25 120.7(3) O9 C22 C25 115.5(3) C12 C23 C17 121.8(3) C12 C23 H23 119.1 C17 C23 H23 119.1 O6 C24 C44 123.9(3) O6 C24 C30 115.8(3) C44 C24 C30 120.4(3) C27 C25 C22 117.5(3) C27 C25 C33 120.3(3) C22 C25 C33 122.0(3) O5 C26 C35 117.1(3) O5 C26 C20 123.0(3) C35 C26 C20 119.9(3) C36 C27 C25 121.5(3) C36 C27 H27 119.3 C25 C27 H27 119.3 C32 C28 C36 117.3(3) C32 C28 C46 122.2(3) C36 C28 C46 120.6(3) C13 C29 C21 112.2(2) C13 C29 H29A 109.2 C21 C29 H29A 109.2 C13 C29 H29B 109.2 C21 C29 H29B 109.2 H29A C29 H29B 107.9 C20 C30 C24 117.6(3) C20 C30 C39 120.6(3) C24 C30 C39 121.8(3) C15 C31 C13 121.4(3) C15 C31 H31 119.3 C13 C31 H31 119.3 C22 C32 C28 122.0(3) C22 C32 H32 119.0 C28 C32 H32 119.0 C25 C33 C12 110.4(2) C25 C33 H33A 109.6 C12 C33 H33A 109.6 C25 C33 H33B 109.6 C12 C33 H33B 109.6 H33A C33 H33B 108.1 O8 C34 C38 115.6(3) O8 C34 C49 124.1(3) C38 C34 C49 120.3(3) C26 C35 C44 118.7(3) C26 C35 C40 121.4(3) C44 C35 C40 119.9(3) C27 C36 O7 124.5(3) C27 C36 C28 121.0(3) O7 C36 C28 114.4(3) O1 C37 C48 107.8(2) O1 C37 H37A 110.1 C48 C37 H37A 110.1 O1 C37 H37B 110.1 C48 C37 H37B 110.1 H37A C37 H37B 108.5 C34 C38 C47 118.1(3) C34 C38 C46 120.6(3) C47 C38 C46 121.3(3) C19 C39 C30 110.9(2) C19 C39 H39A 109.5 C30 C39 H39A 109.5 C19 C39 H39B 109.5 C30 C39 H39B 109.5 H39A C39 H39B 108.0 C42 C40 C35 110.1(3) C42 C40 H40A 109.6 C35 C40 H40A 109.6 C42 C40 H40B 109.6 C35 C40 H40B 109.6 H40A C40 H40B 108.2 C43 C41 C64 110.8(3) C43 C41 H41A 109.5 C64 C41 H41A 109.5 C43 C41 H41B 109.5 C64 C41 H41B 109.5 H41A C41 H41B 108.1 C49 C42 C50 117.9(3) C49 C42 C40 121.0(3) C50 C42 C40 121.1(3) O4 C43 C41 108.6(2) O4 C43 H43A 110.0 C41 C43 H43A 110.0 O4 C43 H43B 110.0 C41 C43 H43B 110.0 H43A C43 H43B 108.4 C24 C44 C35 121.1(3) C24 C44 H44 119.5 C35 C44 H44 119.5 O5 C45 C52 109.2(2) O5 C45 H45A 109.8 C52 C45 H45A 109.8 O5 C45 H45B 109.8 C52 C45 H45B 109.8 H45A C45 H45B 108.3 C28 C46 C38 114.0(3) C28 C46 H46A 108.8 C38 C46 H46A 108.8 C28 C46 H46B 108.8 C38 C46 H46B 108.8 H46A C46 H46B 107.7 C50 C47 C38 121.8(3) C50 C47 H47 119.1 C38 C47 H47 119.1 C37 C48 C54 110.6(3) C37 C48 H48A 109.5 C54 C48 H48A 109.5 C37 C48 H48B 109.5 C54 C48 H48B 109.5 H48A C48 H48B 108.1 C42 C49 C34 121.6(3) C42 C49 H49 119.2 C34 C49 H49 119.2 O10 C50 C47 123.1(3) O10 C50 C42 116.6(3) C47 C50 C42 120.3(3) O3 C51 C57 107.6(2) O3 C51 H51A 110.2 C57 C51 H51A 110.2 O3 C51 H51B 110.2 C57 C51 H51B 110.2 H51A C51 H51B 108.5 C45 C52 C65 111.2(3) C45 C52 H52A 109.4 C65 C52 H52A 109.4 C45 C52 H52B 109.4 C65 C52 H52B 109.4 H52A C52 H52B 108.0 O2 C53 C60 107.7(3) O2 C53 H53A 110.2 C60 C53 H53A 110.2 O2 C53 H53B 110.2 C60 C53 H53B 110.2 H53A C53 H53B 108.5 C69 C54 C48 112.4(3) C69 C54 H54A 109.1 C48 C54 H54A 109.1 C69 C54 H54B 109.1 C48 C54 H54B 109.1 H54A C54 H54B 107.9 O7 C55 C56 105.1(3) O7 C55 H55A 110.7 C56 C55 H55A 110.7 O7 C55 H55B 110.7 C56 C55 H55B 110.7 H55A C55 H55B 108.8 C70 C56 C55 114.0(3) C70 C56 H56A 108.8 C55 C56 H56A 108.8 C70 C56 H56B 108.8 C55 C56 H56B 108.8 H56A C56 H56B 107.6 C51 C57 C66 111.4(3) C51 C57 H57A 109.4 C66 C57 H57A 109.4 C51 C57 H57B 109.4 C66 C57 H57B 109.4 H57A C57 H57B 108.0 O8 C58 C59 107.3(3) O8 C58 H58A 110.2 C59 C58 H58A 110.2 O8 C58 H58B 110.2 C59 C58 H58B 110.2 H58A C58 H58B 108.5 C58 C59 C61 113.3(3) C58 C59 H59A 108.9 C61 C59 H59A 108.9 C58 C59 H59B 108.9 C61 C59 H59B 108.9 H59A C59 H59B 107.7 C75 C60 C53 116.0(3) C75 C60 H60A 108.3 C53 C60 H60A 108.3 C75 C60 H60B 108.3 C53 C60 H60B 108.3 H60A C60 H60B 107.4 C79 C61 C59 113.3(3) C79 C61 H61A 108.9 C59 C61 H61A 108.9 C79 C61 H61B 108.9 C59 C61 H61B 108.9 H61A C61 H61B 107.7 O10 C62 C77 110.0(3) O10 C62 H62A 109.7 C77 C62 H62A 109.7 O10 C62 H62B 109.7 C77 C62 H62B 109.7 H62A C62 H62B 108.2 O6 C63 C67 107.9(3) O6 C63 H63A 110.1 C67 C63 H63A 110.1 O6 C63 H63B 110.1 C67 C63 H63B 110.1 H63A C63 H63B 108.4 C68 C64 C41 113.3(3) C68 C64 H64A 108.9 C41 C64 H64A 108.9 C68 C64 H64B 108.9 C41 C64 H64B 108.9 H64A C64 H64B 107.7 C52 C65 C78 112.8(3) C52 C65 H65A 109.0 C78 C65 H65A 109.0 C52 C65 H65B 109.0 C78 C65 H65B 109.0 H65A C65 H65B 107.8 C82 C66 C57 112.0(3) C82 C66 H66A 109.2 C57 C66 H66A 109.2 C82 C66 H66B 109.2 C57 C66 H66B 109.2 H66A C66 H66B 107.9 C63 C67 C85 114.2(3) C63 C67 H67A 108.7 C85 C67 H67A 108.7 C63 C67 H67B 108.7 C85 C67 H67B 108.7 H67A C67 H67B 107.6 C64 C68 H68A 109.5 C64 C68 H68B 109.5 H68A C68 H68B 109.5 C64 C68 H68C 109.5 H68A C68 H68C 109.5 H68B C68 H68C 109.5 C54 C69 H69A 109.5 C54 C69 H69B 109.5 H69A C69 H69B 109.5 C54 C69 H69C 109.5 H69A C69 H69C 109.5 H69B C69 H69C 109.5 C56 C70 C80 110.6(3) C56 C70 H70A 109.5 C80 C70 H70A 109.5 C56 C70 H70B 109.5 C80 C70 H70B 109.5 H70A C70 H70B 108.1 C73 C71 C72 112.2(3) C73 C71 H71A 109.2 C72 C71 H71A 109.2 C73 C71 H71B 109.2 C72 C71 H71B 109.2 H71A C71 H71B 107.9 O9 C72 C71 107.0(3) O9 C72 H72A 110.3 C71 C72 H72A 110.3 O9 C72 H72B 110.3 C71 C72 H72B 110.3 H72A C72 H72B 108.6 C71 C73 C83 112.2(3) C71 C73 H73A 109.2 C83 C73 H73A 109.2 C71 C73 H73B 109.2 C83 C73 H73B 109.2 H73A C73 H73B 107.9 C87 C74 H74A 109.5 C87 C74 H74B 109.5 H74A C74 H74B 109.5 C87 C74 H74C 109.5 H74A C74 H74C 109.5 H74B C74 H74C 109.5 C89 C75 C60 115.8(4) C89 C75 H75A 108.3 C60 C75 H75A 108.3 C89 C75 H75B 108.3 C60 C75 H75B 108.3 H75A C75 H75B 107.4 C87 C77 C62 122.1(4) C87 C77 H77A 106.8 C62 C77 H77A 106.8 C87 C77 H77B 106.8 C62 C77 H77B 106.8 H77A C77 H77B 106.7 C65 C78 H78A 109.5 C65 C78 H78B 109.5 H78A C78 H78B 109.5 C65 C78 H78C 109.5 H78A C78 H78C 109.5 H78B C78 H78C 109.5 C61 C79 H79A 109.5 C61 C79 H79B 109.5 H79A C79 H79B 109.5 C61 C79 H79C 109.5 H79A C79 H79C 109.5 H79B C79 H79C 109.5 C70 C80 H80A 109.5 C70 C80 H80B 109.5 H80A C80 H80B 109.5 C70 C80 H80C 109.5 H80A C80 H80C 109.5 H80B C80 H80C 109.5 C66 C82 H82A 109.5 C66 C82 H82B 109.5 H82A C82 H82B 109.5 C66 C82 H82C 109.5 H82A C82 H82C 109.5 H82B C82 H82C 109.5 C73 C83 H83A 109.5 C73 C83 H83B 109.5 H83A C83 H83B 109.5 C73 C83 H83C 109.5 H83A C83 H83C 109.5 H83B C83 H83C 109.5 N81 C84 C92 177.3(8) C91 C85 C67 114.3(4) C91 C85 H85A 108.7 C67 C85 H85A 108.7 C91 C85 H85B 108.7 C67 C85 H85B 108.7 H85A C85 H85B 107.6 C92 C86 C88 115.9(5) C92 C86 H86A 108.3 C88 C86 H86A 108.3 C92 C86 H86B 108.3 C88 C86 H86B 108.3 H86A C86 H86B 107.4 C77 C87 C74 120.0(5) C77 C87 H87A 107.3 C74 C87 H87A 107.3 C77 C87 H87B 107.3 C74 C87 H87B 107.3 H87A C87 H87B 106.9 C90 C88 C86 115.8(5) C90 C88 H88A 108.3 C86 C88 H88A 108.3 C90 C88 H88B 108.3 C86 C88 H88B 108.3 H88A C88 H88B 107.4 C75 C89 H89A 109.5 C75 C89 H89B 109.5 H89A C89 H89B 109.5 C75 C89 H89C 109.5 H89A C89 H89C 109.5 H89B C89 H89C 109.5 C93 C90 C88 119.1(5) C93 C90 H90A 107.5 C88 C90 H90A 107.5 C93 C90 H90B 107.5 C88 C90 H90B 107.5 H90A C90 H90B 107.0 C85 C91 H91A 109.5 C85 C91 H91B 109.5 H91A C91 H91B 109.5 C85 C91 H91C 109.5 H91A C91 H91C 109.5 H91B C91 H91C 109.5 C86 C92 C84 117.5(5) C86 C92 H92A 107.9 C84 C92 H92A 107.9 C86 C92 H92B 107.9 C84 C92 H92B 107.9 H92A C92 H92B 107.2 N94 C93 C90 178.8(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C11 1.387(3) O1 C37 1.436(3) O2 C14 1.383(3) O2 C53 1.431(3) O3 C17 1.385(3) O3 C51 1.433(3) O4 C15 1.387(3) O4 C43 1.436(3) O5 C26 1.383(3) O5 C45 1.425(3) O6 C24 1.386(3) O6 C63 1.417(3) O7 C36 1.385(3) O7 C55 1.419(3) O8 C34 1.379(3) O8 C58 1.432(3) O9 C22 1.388(3) O9 C72 1.436(3) O10 C50 1.383(3) O10 C62 1.415(3) N81 C84 1.110(8) N94 C93 1.096(7) C11 C16 1.384(4) C11 C19 1.406(4) C12 C23 1.386(4) C12 C15 1.397(4) C12 C33 1.507(4) C13 C31 1.399(4) C13 C17 1.402(4) C13 C29 1.513(4) C14 C18 1.384(4) C14 C21 1.397(4) C15 C31 1.384(4) C16 C21 1.397(3) C16 H16 0.9500 C17 C23 1.390(4) C18 C19 1.392(4) C18 H18 0.9500 C19 C39 1.506(4) C20 C26 1.385(4) C20 C30 1.390(4) C20 H20 0.9500 C21 C29 1.519(4) C22 C32 1.384(4) C22 C25 1.406(4) C23 H23 0.9500 C24 C44 1.390(4) C24 C30 1.397(4) C25 C27 1.396(4) C25 C33 1.503(4) C26 C35 1.384(4) C27 C36 1.382(4) C27 H27 0.9500 C28 C32 1.388(4) C28 C36 1.410(4) C28 C46 1.505(4) C29 H29A 0.9900 C29 H29B 0.9900 C30 C39 1.507(4) C31 H31 0.9500 C32 H32 0.9500 C33 H33A 0.9900 C33 H33B 0.9900 C34 C38 1.389(4) C34 C49 1.397(4) C35 C44 1.397(4) C35 C40 1.522(4) C37 C48 1.509(4) C37 H37A 0.9900 C37 H37B 0.9900 C38 C47 1.391(4) C38 C46 1.515(4) C39 H39A 0.9900 C39 H39B 0.9900 C40 C42 1.518(4) C40 H40A 0.9900 C40 H40B 0.9900 C41 C43 1.507(4) C41 C64 1.527(4) C41 H41A 0.9900 C41 H41B 0.9900 C42 C49 1.389(4) C42 C50 1.400(4) C43 H43A 0.9900 C43 H43B 0.9900 C44 H44 0.9500 C45 C52 1.514(4) C45 H45A 0.9900 C45 H45B 0.9900 C46 H46A 0.9900 C46 H46B 0.9900 C47 C50 1.386(4) C47 H47 0.9500 C48 C54 1.530(4) C48 H48A 0.9900 C48 H48B 0.9900 C49 H49 0.9500 C51 C57 1.516(4) C51 H51A 0.9900 C51 H51B 0.9900 C52 C65 1.518(4) C52 H52A 0.9900 C52 H52B 0.9900 C53 C60 1.507(4) C53 H53A 0.9900 C53 H53B 0.9900 C54 C69 1.523(4) C54 H54A 0.9900 C54 H54B 0.9900 C55 C56 1.532(4) C55 H55A 0.9900 C55 H55B 0.9900 C56 C70 1.510(4) C56 H56A 0.9900 C56 H56B 0.9900 C57 C66 1.525(4) C57 H57A 0.9900 C57 H57B 0.9900 C58 C59 1.510(4) C58 H58A 0.9900 C58 H58B 0.9900 C59 C61 1.522(4) C59 H59A 0.9900 C59 H59B 0.9900 C60 C75 1.486(5) C60 H60A 0.9900 C60 H60B 0.9900 C61 C79 1.508(4) C61 H61A 0.9900 C61 H61B 0.9900 C62 C77 1.495(5) C62 H62A 0.9900 C62 H62B 0.9900 C63 C67 1.503(4) C63 H63A 0.9900 C63 H63B 0.9900 C64 C68 1.522(4) C64 H64A 0.9900 C64 H64B 0.9900 C65 C78 1.531(4) C65 H65A 0.9900 C65 H65B 0.9900 C66 C82 1.520(4) C66 H66A 0.9900 C66 H66B 0.9900 C67 C85 1.539(5) C67 H67A 0.9900 C67 H67B 0.9900 C68 H68A 0.9800 C68 H68B 0.9800 C68 H68C 0.9800 C69 H69A 0.9800 C69 H69B 0.9800 C69 H69C 0.9800 C70 C80 1.533(5) C70 H70A 0.9900 C70 H70B 0.9900 C71 C73 1.484(5) C71 C72 1.526(5) C71 H71A 0.9900 C71 H71B 0.9900 C72 H72A 0.9900 C72 H72B 0.9900 C73 C83 1.541(5) C73 H73A 0.9900 C73 H73B 0.9900 C74 C87 1.519(5) C74 H74A 0.9800 C74 H74B 0.9800 C74 H74C 0.9800 C75 C89 1.485(6) C75 H75A 0.9900 C75 H75B 0.9900 C77 C87 1.353(5) C77 H77A 0.9900 C77 H77B 0.9900 C78 H78A 0.9800 C78 H78B 0.9800 C78 H78C 0.9800 C79 H79A 0.9800 C79 H79B 0.9800 C79 H79C 0.9800 C80 H80A 0.9800 C80 H80B 0.9800 C80 H80C 0.9800 C82 H82A 0.9800 C82 H82B 0.9800 C82 H82C 0.9800 C83 H83A 0.9800 C83 H83B 0.9800 C83 H83C 0.9800 C84 C92 1.458(8) C85 C91 1.497(6) C85 H85A 0.9900 C85 H85B 0.9900 C86 C92 1.455(7) C86 C88 1.509(7) C86 H86A 0.9900 C86 H86B 0.9900 C87 H87A 0.9900 C87 H87B 0.9900 C88 C90 1.484(7) C88 H88A 0.9900 C88 H88B 0.9900 C89 H89A 0.9800 C89 H89B 0.9800 C89 H89C 0.9800 C90 C93 1.442(8) C90 H90A 0.9900 C90 H90B 0.9900 C91 H91A 0.9800 C91 H91B 0.9800 C91 H91C 0.9800 C92 H92A 0.9900 C92 H92B 0.9900 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C37 O1 C11 C16 15.5(4) C37 O1 C11 C19 -167.0(2) C53 O2 C14 C18 -4.5(4) C53 O2 C14 C21 177.2(2) C43 O4 C15 C31 10.4(4) C43 O4 C15 C12 -170.1(2) C23 C12 C15 C31 0.9(4) C33 C12 C15 C31 -174.4(3) C23 C12 C15 O4 -178.7(2) C33 C12 C15 O4 6.1(4) O1 C11 C16 C21 178.4(3) C19 C11 C16 C21 1.0(4) C51 O3 C17 C23 -0.2(4) C51 O3 C17 C13 179.8(2) C31 C13 C17 O3 179.3(2) C29 C13 C17 O3 0.0(4) C31 C13 C17 C23 -0.7(4) C29 C13 C17 C23 -179.9(3) O2 C14 C18 C19 -177.5(3) C21 C14 C18 C19 0.8(5) C14 C18 C19 C11 0.0(4) C14 C18 C19 C39 176.7(3) C16 C11 C19 C18 -0.9(4) O1 C11 C19 C18 -178.5(2) C16 C11 C19 C39 -177.6(3) O1 C11 C19 C39 4.8(4) O2 C14 C21 C16 177.8(2) C18 C14 C21 C16 -0.6(4) O2 C14 C21 C29 -3.0(4) C18 C14 C21 C29 178.6(3) C11 C16 C21 C14 -0.2(4) C11 C16 C21 C29 -179.5(3) C72 O9 C22 C32 -2.7(5) C72 O9 C22 C25 175.3(3) C15 C12 C23 C17 -1.9(4) C33 C12 C23 C17 173.4(3) O3 C17 C23 C12 -178.1(3) C13 C17 C23 C12 1.8(4) C63 O6 C24 C44 4.0(5) C63 O6 C24 C30 -176.1(3) C32 C22 C25 C27 -1.0(5) O9 C22 C25 C27 -179.1(2) C32 C22 C25 C33 -176.4(3) O9 C22 C25 C33 5.5(4) C45 O5 C26 C35 -170.5(3) C45 O5 C26 C20 9.0(4) C30 C20 C26 O5 -177.7(3) C30 C20 C26 C35 1.8(5) C22 C25 C27 C36 -0.4(4) C33 C25 C27 C36 175.0(3) C31 C13 C29 C21 -89.0(3) C17 C13 C29 C21 90.3(3) C14 C21 C29 C13 90.3(3) C16 C21 C29 C13 -90.5(3) C26 C20 C30 C24 -0.7(4) C26 C20 C30 C39 178.0(3) O6 C24 C30 C20 178.6(2) C44 C24 C30 C20 -1.6(5) O6 C24 C30 C39 -0.1(4) C44 C24 C30 C39 179.8(3) O4 C15 C31 C13 179.7(3) C12 C15 C31 C13 0.2(4) C17 C13 C31 C15 -0.3(4) C29 C13 C31 C15 178.9(3) O9 C22 C32 C28 179.3(3) C25 C22 C32 C28 1.4(5) C36 C28 C32 C22 -0.3(5) C46 C28 C32 C22 -179.4(3) C27 C25 C33 C12 -82.0(3) C22 C25 C33 C12 93.3(3) C23 C12 C33 C25 -88.1(3) C15 C12 C33 C25 87.0(3) C58 O8 C34 C38 -178.4(3) C58 O8 C34 C49 2.1(5) O5 C26 C35 C44 179.0(2) C20 C26 C35 C44 -0.5(5) O5 C26 C35 C40 1.1(4) C20 C26 C35 C40 -178.4(3) C25 C27 C36 O7 -177.8(3) C25 C27 C36 C28 1.5(5) C55 O7 C36 C27 4.2(5) C55 O7 C36 C28 -175.1(3) C32 C28 C36 C27 -1.1(5) C46 C28 C36 C27 178.0(3) C32 C28 C36 O7 178.2(2) C46 C28 C36 O7 -2.6(4) C11 O1 C37 C48 -173.2(2) O8 C34 C38 C47 -177.8(2) C49 C34 C38 C47 1.7(5) O8 C34 C38 C46 1.9(4) C49 C34 C38 C46 -178.6(3) C18 C19 C39 C30 -91.0(3) C11 C19 C39 C30 85.6(3) C20 C30 C39 C19 -84.3(3) C24 C30 C39 C19 94.3(3) C26 C35 C40 C42 87.6(3) C44 C35 C40 C42 -90.2(3) C35 C40 C42 C49 -87.2(3) C35 C40 C42 C50 90.9(4) C15 O4 C43 C41 176.8(2) C64 C41 C43 O4 -175.4(2) O6 C24 C44 C35 -177.3(3) C30 C24 C44 C35 2.8(5) C26 C35 C44 C24 -1.8(5) C40 C35 C44 C24 176.1(3) C26 O5 C45 C52 176.2(2) C32 C28 C46 C38 -93.4(3) C36 C28 C46 C38 87.5(3) C34 C38 C46 C28 83.4(4) C47 C38 C46 C28 -96.9(3) C34 C38 C47 C50 -0.6(5) C46 C38 C47 C50 179.7(3) O1 C37 C48 C54 178.3(2) C50 C42 C49 C34 -2.3(5) C40 C42 C49 C34 175.9(3) O8 C34 C49 C42 179.2(3) C38 C34 C49 C42 -0.2(5) C62 O10 C50 C47 -27.8(4) C62 O10 C50 C42 154.6(3) C38 C47 C50 O10 -179.5(3) C38 C47 C50 C42 -2.0(5) C49 C42 C50 O10 -178.9(3) C40 C42 C50 O10 2.9(5) C49 C42 C50 C47 3.4(5) C40 C42 C50 C47 -174.8(3) C17 O3 C51 C57 176.8(2) O5 C45 C52 C65 173.1(2) C14 O2 C53 C60 172.9(3) C37 C48 C54 C69 -178.1(3) C36 O7 C55 C56 163.6(3) O7 C55 C56 C70 173.4(3) O3 C51 C57 C66 175.8(3) C34 O8 C58 C59 -174.2(2) O8 C58 C59 C61 68.9(3) O2 C53 C60 C75 55.3(4) C58 C59 C61 C79 -173.0(3) C50 O10 C62 C77 -162.8(3) C24 O6 C63 C67 176.9(3) C43 C41 C64 C68 178.5(3) C45 C52 C65 C78 -174.5(3) C51 C57 C66 C82 176.1(3) O6 C63 C67 C85 177.5(3) C55 C56 C70 C80 176.8(3) C22 O9 C72 C71 -174.6(3) C73 C71 C72 O9 -61.3(4) C72 C71 C73 C83 -176.7(3) C53 C60 C75 C89 60.5(4) O10 C62 C77 C87 -49.4(6) C63 C67 C85 C91 69.8(5) C62 C77 C87 C74 176.9(4) C92 C86 C88 C90 -177.4(5) C86 C88 C90 C93 -179.2(5) C88 C86 C92 C84 -177.4(5)