#------------------------------------------------------------------------------ #$Date: 2021-10-06 18:40:04 +0300 (Wed, 06 Oct 2021) $ #$Revision: 269722 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708235.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_7708235 loop_ _publ_author_name 'Shmelev, Nikita Y.' 'Okubazghi, Tesfu H.' 'Abramov, Pavel A.' 'Komarov, Vladislav Y.' 'Rakhmanova, Mariana I.' 'Novikov, Alexander S.' 'Gushchin, Artem L.' _publ_section_title ; Intramolecular aurophilic interactions in dinuclear gold(I) complexes with twisted bridging 2,2'-bipyridine ligands. ; _journal_issue 36 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 12448 _journal_page_last 12456 _journal_paper_doi 10.1039/d1dt02164h _journal_volume 50 _journal_year 2021 _chemical_formula_sum 'C50.5 H43 Au2 Cl F6 N2 O8 P2 S2' _chemical_formula_weight 1475.31 _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_creation_method SHELXL-2018/3 _audit_update_record ; 2021-05-24 deposited with the CCDC. 2021-08-17 downloaded from the CCDC. ; _cell_angle_alpha 99.471(2) _cell_angle_beta 100.0750(10) _cell_angle_gamma 101.094(2) _cell_formula_units_Z 2 _cell_length_a 12.9143(6) _cell_length_b 14.7849(7) _cell_length_c 14.8938(6) _cell_measurement_reflns_used 9878 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 30.4116 _cell_measurement_theta_min 2.3909 _cell_volume 2689.2(2) _computing_cell_refinement 'SAINT (Bruker-AXS, 2004)' _computing_data_collection 'APEX2 (Bruker-AXS, 2004)' _computing_data_reduction 'SAINT (Bruker-AXS, 2004)' _computing_molecular_graphics 'ShelXle (H\"ubschle, 2011)' _computing_publication_material 'CIFTAB-2014 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-2014 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 25 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0414 _diffrn_reflns_av_unetI/netI 0.0543 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 41670 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.500 _diffrn_reflns_theta_max 30.526 _diffrn_reflns_theta_min 2.215 _diffrn_source 'sealed X-ray tube' _exptl_absorpt_coefficient_mu 5.710 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.4241 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker-AXS, 2004)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.822 _exptl_crystal_description block _exptl_crystal_F_000 1430 _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.080 _refine_diff_density_max 1.074 _refine_diff_density_min -0.946 _refine_diff_density_rms 0.132 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 670 _refine_ls_number_reflns 16266 _refine_ls_number_restraints 60 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0438 _refine_ls_R_factor_gt 0.0326 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0223P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0665 _refine_ls_wR_factor_ref 0.0708 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13216 _reflns_number_total 16266 _reflns_threshold_expression >2\s(I) _cod_data_source_file d1dt02164h2.cif _cod_data_source_block ns224 _cod_depositor_comments 'Adding full bibliography for 7708233--7708237.cif.' _cod_original_formula_sum 'C50.50 H43 Au2 Cl F6 N2 O8 P2 S2' _cod_database_code 7708235 _shelx_shelxl_version_number 2018/3 _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. ; _shelx_estimated_absorpt_t_min 0.502 _shelx_estimated_absorpt_t_max 0.658 _shelx_res_file ; TITL 1_a.res in P-1 1_a.res created by SHELXL-2018/3 at 12:11:43 on 20-Apr-2021 REM Old TITL 1 in P-1 REM SHELXT solution in P-1 REM R1 0.085, Rweak 0.005, Alpha 0.038, Orientation as input REM Formula found by SHELXT: C48 N5 O9 F4 P S3 Au2 CELL 0.71073 12.9143 14.7849 14.8938 99.471 100.075 101.094 ZERR 2.000 0.0006 0.0007 0.0006 0.002 0.001 0.002 LATT 1 SFAC C H N O F P S AU Cl UNIT 101 86 4 16 12 4 4 4 2 TEMP -123.150 L.S. 6 BOND $H LIST 4 FMAP 2 OMIT 0 OMIT -1 1 0 OMIT -18 6 6 OMIT -12 13 1 OMIT 9 -6 13 OMIT 8 11 3 OMIT 9 -5 13 OMIT 14 -6 8 OMIT 10 8 6 OMIT 7 -20 1 OMIT 1 0 0 OMIT -1 1 0 OMIT 3 5 2 OMIT -2 3 0 OMIT 4 0 4 OMIT 1 -1 1 OMIT 1 6 1 OMIT 0 1 2 ACTA 51 PLAN 20 EADP C50A C50B EXYZ C50A C50B ISOR 0.01 0.01 C54 SIMU 0.01 0.01 c31 c32 c33 c34 c35 c54 SIMU 0.01 0.01 f1 f2 f3 c49 SIZE 0.14 0.12 0.08 OMIT 0 1 0 OMIT 0 -1 1 OMIT 13 3 5 OMIT 14 -1 7 OMIT 12 5 5 OMIT 12 0 12 OMIT 11 7 4 OMIT 9 9 7 OMIT 12 5 6 WGHT 0.022300 FVAR 0.27718 C1 1 0.580525 0.190815 0.433231 11.00000 0.02630 0.02761 = 0.02698 0.00516 0.00504 0.00393 C2 1 0.569798 0.250309 0.370473 11.00000 0.04926 0.03072 = 0.02994 0.00591 0.00670 0.01167 AFIX 43 H2A 2 0.556906 0.310853 0.390058 11.00000 -1.20000 AFIX 0 C3 1 0.578120 0.220395 0.278334 11.00000 0.06319 0.04746 = 0.02656 0.01161 0.00718 0.01204 AFIX 43 H3A 2 0.569619 0.260041 0.234730 11.00000 -1.20000 AFIX 0 C4 1 0.598801 0.132734 0.251241 11.00000 0.04653 0.04658 = 0.02549 0.00104 0.00916 0.00351 AFIX 43 H4A 2 0.604914 0.112541 0.188842 11.00000 -1.20000 AFIX 0 C5 1 0.610510 0.075013 0.312944 11.00000 0.04460 0.03442 = 0.03918 -0.00026 0.01241 0.00843 AFIX 43 H5A 2 0.624458 0.014922 0.293177 11.00000 -1.20000 AFIX 0 C6 1 0.602215 0.103327 0.404465 11.00000 0.04139 0.02676 = 0.03108 0.00228 0.00984 0.00927 AFIX 43 H6A 2 0.611329 0.063055 0.447366 11.00000 -1.20000 AFIX 0 C7 1 0.431453 0.179908 0.560533 11.00000 0.02418 0.02386 = 0.03262 0.00989 0.00521 0.00827 C8 1 0.357945 0.114647 0.489586 11.00000 0.03175 0.02824 = 0.04154 0.00770 0.00764 0.00741 AFIX 43 H8A 2 0.377383 0.095665 0.431926 11.00000 -1.20000 AFIX 0 C9 1 0.256375 0.076932 0.502182 11.00000 0.02923 0.03279 = 0.07159 0.00509 0.00487 0.00108 AFIX 43 H9A 2 0.205235 0.033658 0.452575 11.00000 -1.20000 AFIX 0 C10 1 0.229059 0.102252 0.587272 11.00000 0.02941 0.04280 = 0.08442 0.02072 0.02454 0.00857 AFIX 43 H10A 2 0.160033 0.074565 0.596542 11.00000 -1.20000 AFIX 0 C11 1 0.301425 0.167254 0.658296 11.00000 0.03791 0.04164 = 0.05671 0.01759 0.02438 0.02024 AFIX 43 H11A 2 0.282428 0.184078 0.716579 11.00000 -1.20000 AFIX 0 C12 1 0.401406 0.208039 0.645141 11.00000 0.03235 0.03104 = 0.03993 0.00847 0.01139 0.01071 AFIX 43 H12A 2 0.449990 0.255150 0.693249 11.00000 -1.20000 AFIX 0 C13 1 0.654214 0.175599 0.624096 11.00000 0.02522 0.02322 = 0.02839 0.00415 0.00428 0.00576 C14 1 0.764611 0.192813 0.621857 11.00000 0.02964 0.02909 = 0.03732 0.00695 0.00962 0.00452 AFIX 43 H14A 2 0.791148 0.229483 0.580524 11.00000 -1.20000 AFIX 0 C15 1 0.834112 0.156817 0.679175 11.00000 0.02560 0.03742 = 0.05380 0.00989 0.00422 0.00796 AFIX 43 H15A 2 0.908072 0.166834 0.675671 11.00000 -1.20000 AFIX 0 C16 1 0.797594 0.106357 0.741654 11.00000 0.03564 0.05161 = 0.06523 0.02829 0.00335 0.01719 AFIX 43 H16A 2 0.846567 0.083109 0.782283 11.00000 -1.20000 AFIX 0 C17 1 0.688815 0.089439 0.745223 11.00000 0.04664 0.06797 = 0.06174 0.04296 0.01702 0.01905 AFIX 43 H17A 2 0.663400 0.054624 0.788336 11.00000 -1.20000 AFIX 0 C18 1 0.617929 0.123184 0.686220 11.00000 0.02804 0.04155 = 0.05312 0.02624 0.01410 0.01193 AFIX 43 H18A 2 0.543463 0.110431 0.688096 11.00000 -1.20000 AFIX 0 C19 1 0.623011 0.574196 0.716867 11.00000 0.02850 0.02634 = 0.02456 0.00960 0.01344 0.00707 AFIX 43 H19A 2 0.588229 0.535066 0.752497 11.00000 -1.20000 AFIX 0 C20 1 0.652503 0.669296 0.751382 11.00000 0.03982 0.02543 = 0.02203 0.00406 0.01106 0.00948 AFIX 43 H20A 2 0.640056 0.695114 0.810228 11.00000 -1.20000 AFIX 0 C21 1 0.701172 0.727567 0.698519 11.00000 0.03744 0.02092 = 0.03089 0.00587 0.00942 0.00828 C22 1 0.717868 0.686288 0.612145 11.00000 0.02876 0.02534 = 0.02288 0.00781 0.00718 0.00546 AFIX 43 H22A 2 0.749096 0.724283 0.573839 11.00000 -1.20000 AFIX 0 C23 1 0.688418 0.590169 0.583768 11.00000 0.02210 0.02562 = 0.01852 0.00719 0.00572 0.00589 C24 1 0.729821 0.864313 0.816492 11.00000 0.11148 0.02697 = 0.04233 -0.00259 0.02519 0.01017 AFIX 33 H24A 2 0.757971 0.932496 0.826826 11.00000 -1.50000 H24B 2 0.654318 0.851405 0.822579 11.00000 -1.50000 H24C 2 0.772727 0.838594 0.862769 11.00000 -1.50000 AFIX 0 C25 1 0.709579 0.544980 0.494259 11.00000 0.01960 0.02640 = 0.01976 0.00593 0.00669 0.00429 C26 1 0.661086 0.563898 0.412514 11.00000 0.02196 0.03555 = 0.02554 0.01097 0.01054 0.01064 AFIX 43 H26A 2 0.612923 0.605028 0.413210 11.00000 -1.20000 AFIX 0 C27 1 0.681767 0.523228 0.327882 11.00000 0.02227 0.03880 = 0.02239 0.01277 0.00629 0.00648 C28 1 0.751861 0.463633 0.329561 11.00000 0.02596 0.03732 = 0.01584 0.00303 0.00423 0.00775 AFIX 43 H28A 2 0.767449 0.434296 0.273355 11.00000 -1.20000 AFIX 0 C29 1 0.799198 0.447212 0.414502 11.00000 0.02974 0.03255 = 0.02928 0.00934 0.01382 0.01562 AFIX 43 H29A 2 0.847539 0.406223 0.415204 11.00000 -1.20000 AFIX 0 C30 1 0.648801 0.509983 0.162761 11.00000 0.03988 0.06574 = 0.02188 0.01370 0.00813 0.01547 AFIX 33 H30A 2 0.605117 0.532795 0.114471 11.00000 -1.50000 H30B 2 0.725488 0.531250 0.162678 11.00000 -1.50000 H30C 2 0.629134 0.441005 0.150108 11.00000 -1.50000 AFIX 0 C31 1 1.023398 0.583565 0.831151 11.00000 0.03393 0.04207 = 0.02494 0.01256 0.00125 0.00581 C32 1 1.005899 0.665588 0.803537 11.00000 0.07929 0.05412 = 0.05852 0.02743 -0.02784 -0.00786 AFIX 43 H32A 2 0.942896 0.663876 0.758862 11.00000 -1.20000 AFIX 0 C33 1 1.114397 0.587938 0.896937 11.00000 0.02919 0.05326 = 0.03086 0.01135 0.00032 0.00536 AFIX 43 H33A 2 1.124639 0.532630 0.918501 11.00000 -1.20000 AFIX 0 C34 1 1.191216 0.671165 0.932290 11.00000 0.04241 0.07627 = 0.04116 0.01799 -0.00543 -0.00530 AFIX 43 H34A 2 1.254564 0.672645 0.976452 11.00000 -1.20000 AFIX 0 C35 1 1.175383 0.750518 0.903434 11.00000 0.09422 0.07303 = 0.05940 0.02717 -0.02677 -0.03715 AFIX 43 H35A 2 1.229366 0.807275 0.925671 11.00000 -1.20000 AFIX 0 C36 1 0.806587 0.544410 0.903305 11.00000 0.03562 0.03655 = 0.02277 0.00655 0.00417 0.01589 AFIX 43 H36A 2 0.860936 0.601121 0.918382 11.00000 -1.20000 AFIX 0 C37 1 0.816185 0.468040 0.839726 11.00000 0.02536 0.03730 = 0.01758 0.00790 0.00510 0.01229 C38 1 0.736303 0.384494 0.818435 11.00000 0.03173 0.04191 = 0.02216 0.00366 0.00636 0.00816 AFIX 43 H38A 2 0.742436 0.331579 0.775608 11.00000 -1.20000 AFIX 0 C39 1 0.648536 0.379499 0.860087 11.00000 0.03241 0.06056 = 0.02286 0.01027 0.00403 -0.00118 AFIX 43 H39A 2 0.593842 0.323023 0.845126 11.00000 -1.20000 AFIX 0 C40 1 0.639148 0.455675 0.923362 11.00000 0.03183 0.07118 = 0.02633 0.01552 0.01032 0.01613 AFIX 43 H40A 2 0.578583 0.451133 0.951904 11.00000 -1.20000 AFIX 0 C41 1 0.717841 0.538314 0.945020 11.00000 0.04474 0.05802 = 0.02270 0.00494 0.00972 0.02768 AFIX 43 H41A 2 0.711394 0.590794 0.988236 11.00000 -1.20000 AFIX 0 C42 1 0.992602 0.382660 0.800119 11.00000 0.02632 0.03847 = 0.02638 0.00806 0.00163 0.01401 C43 1 1.056319 0.355823 0.738968 11.00000 0.02790 0.04940 = 0.04036 0.01158 0.01243 0.01549 AFIX 43 H43A 2 1.057050 0.381175 0.684407 11.00000 -1.20000 AFIX 0 C44 1 1.118084 0.292687 0.757608 11.00000 0.04114 0.05649 = 0.06569 0.01395 0.01694 0.02394 AFIX 43 H44A 2 1.162724 0.275649 0.716340 11.00000 -1.20000 AFIX 0 C45 1 1.116412 0.254147 0.834157 11.00000 0.04623 0.05152 = 0.06899 0.00837 -0.00474 0.02989 AFIX 43 H45A 2 1.159530 0.210383 0.846142 11.00000 -1.20000 AFIX 0 C46 1 1.051927 0.278688 0.894532 11.00000 0.07066 0.04835 = 0.04038 0.01584 -0.01162 0.02135 AFIX 43 H46A 2 1.050550 0.251029 0.947668 11.00000 -1.20000 AFIX 0 C47 1 0.989148 0.343044 0.878877 11.00000 0.04566 0.04675 = 0.02998 0.01194 0.00188 0.01806 AFIX 43 H47A 2 0.944886 0.359819 0.920598 11.00000 -1.20000 AFIX 0 C48 1 0.549112 0.863648 1.048718 11.00000 0.11327 0.06820 = 0.05300 0.00586 0.02672 0.04802 C49 1 1.034095 0.833621 0.576307 11.00000 0.03941 0.05563 = 0.10715 -0.00117 0.01731 0.00821 C54 1 1.080686 0.749994 0.841386 11.00000 0.11210 0.06553 = 0.07783 0.03359 -0.03471 -0.02298 AFIX 43 H54A 2 1.067603 0.806944 0.825240 11.00000 -1.20000 AFIX 0 N1 3 0.779636 0.486852 0.496110 11.00000 0.02304 0.03021 = 0.02157 0.00788 0.00666 0.01151 N2 3 0.640700 0.533367 0.635269 11.00000 0.01855 0.02271 = 0.02249 0.00520 0.00828 0.00510 O1 4 1.072259 0.689961 0.480285 11.00000 0.04023 0.05059 = 0.06330 0.01618 0.02095 0.01748 O2 4 0.887029 0.708345 0.463003 11.00000 0.02869 0.06553 = 0.06197 0.00506 0.01307 0.00664 O3 4 0.977172 0.666294 0.602010 11.00000 0.07427 0.08654 = 0.05639 0.02248 0.02833 0.00068 O4 4 0.689769 0.780338 0.994433 11.00000 0.06114 0.07442 = 0.06803 0.03619 0.03791 0.02660 O5 4 0.504877 0.708053 0.935049 11.00000 0.08634 0.07597 = 0.06276 -0.00906 -0.02155 0.00693 O6 4 0.585761 0.712418 1.095596 11.00000 0.05641 0.08121 = 0.06917 0.05007 0.02543 0.02140 O7 4 0.736368 0.820784 0.724153 11.00000 0.07184 0.01933 = 0.03779 0.00540 0.01946 0.00493 O8 4 0.629169 0.546641 0.252613 11.00000 0.03203 0.05403 = 0.01935 0.01376 0.00536 0.01532 F1 5 1.046406 0.885881 0.511636 11.00000 0.08577 0.04666 = 0.16431 0.02784 0.02682 0.00312 F2 5 1.128798 0.852998 0.636267 11.00000 0.04139 0.09348 = 0.12341 -0.02551 -0.00851 -0.00276 F3 5 0.965707 0.865960 0.623133 11.00000 0.06731 0.09273 = 0.13144 -0.04321 0.01823 0.02554 F4 5 0.548014 0.912565 0.981864 11.00000 0.19379 0.08468 = 0.10275 0.04582 0.04117 0.09282 F5 5 0.621514 0.918063 1.121945 11.00000 0.25162 0.07766 = 0.06869 -0.02728 0.02335 0.04094 F6 5 0.452567 0.849930 1.068872 11.00000 0.14544 0.17661 = 0.18021 0.05562 0.10291 0.11985 P1 6 0.567685 0.229832 0.551432 11.00000 0.02581 0.02009 = 0.02570 0.00489 0.00610 0.00441 P2 6 0.924895 0.474913 0.776916 11.00000 0.02295 0.03580 = 0.01890 0.00746 0.00399 0.00991 S1 7 0.986791 0.711602 0.524771 11.00000 0.03268 0.04676 = 0.04860 0.01092 0.01714 0.00121 S2 7 0.586618 0.753918 1.015570 11.00000 0.04257 0.04080 = 0.03404 0.01132 0.00914 0.01389 AU1 8 0.609433 0.386943 0.595755 11.00000 0.02372 0.01985 = 0.02395 0.00517 0.00708 0.00486 AU2 8 0.857377 0.471248 0.627222 11.00000 0.02135 0.03371 = 0.01884 0.00794 0.00544 0.01028 CL1 9 1.053115 0.994933 0.826726 10.50000 0.16647 0.10229 = 0.12484 -0.00121 -0.01926 0.03758 PART -1 CL2 9 1.008023 0.991016 1.035907 10.25000 0.14606 C50A 1 1.105282 1.023813 0.934115 10.25000 0.06998 AFIX 23 H50A 2 1.134587 1.092788 0.948887 10.25000 -1.20000 H50B 2 1.167692 0.994239 0.944916 10.25000 -1.20000 AFIX 0 PART 2 CL3 9 1.141056 0.949045 1.000715 10.25000 0.11660 C50B 1 1.105282 1.023813 0.934115 10.25000 0.06998 AFIX 23 H50C 2 1.054496 1.054475 0.963734 10.25000 -1.20000 H50D 2 1.171158 1.073600 0.940931 10.25000 -1.20000 PART 0 AFIX 0 HKLF 4 REM 1_a.res in P-1 REM wR2 = 0.0708, GooF = S = 1.041, Restrained GooF = 1.050 for all data REM R1 = 0.0326 for 13216 Fo > 4sig(Fo) and 0.0438 for all 16266 data REM 670 parameters refined using 60 restraints END WGHT 0.0223 0.0000 REM Highest difference peak 1.074, deepest hole -0.946, 1-sigma level 0.132 Q1 1 0.6645 0.4135 0.6445 11.00000 0.05 1.07 Q2 1 0.8006 0.4399 0.5815 11.00000 0.05 1.06 Q3 1 0.5580 0.3548 0.5427 11.00000 0.05 1.00 Q4 1 0.9132 0.5019 0.6704 11.00000 0.05 0.87 Q5 1 0.8590 0.4129 0.6153 11.00000 0.05 0.83 Q6 1 1.1855 0.9586 0.9927 11.00000 0.05 0.81 Q7 1 0.5741 0.3006 0.5749 11.00000 0.05 0.80 Q8 1 0.6022 0.4559 0.6166 11.00000 0.05 0.80 Q9 1 0.9214 0.7997 0.8684 11.00000 0.05 0.79 Q10 1 0.6588 0.4676 0.6108 11.00000 0.05 0.73 Q11 1 0.9824 1.0103 1.0650 11.00000 0.05 0.72 Q12 1 1.0596 1.0406 0.9229 11.00000 0.05 0.70 Q13 1 0.8536 0.5452 0.6411 11.00000 0.05 0.69 Q14 1 1.0741 0.9558 1.0015 11.00000 0.05 0.67 Q15 1 0.5000 0.3120 0.5212 11.00000 0.05 0.64 Q16 1 0.6991 0.8223 1.0329 11.00000 0.05 0.63 Q17 1 0.9608 0.5470 0.6995 11.00000 0.05 0.62 Q18 1 0.9847 0.7677 0.5440 11.00000 0.05 0.62 Q19 1 1.1494 0.7147 0.7993 11.00000 0.05 0.60 Q20 1 1.1546 0.9859 0.8107 11.00000 0.05 0.60 ; _shelx_res_checksum 90805 _shelx_hkl_file ; -1 0 0 -0.20 0.20 2 0 0 334.07 16.20 -2 0 0 333.77 16.20 -2 0 0 338.67 15.70 3 0 0 846.42 38.60 -3 0 0 863.81 38.80 4 0 0 5640.14 240.68 -4 0 0 5685.33 238.88 -4 0 0 5656.33 239.98 5 0 0 2271.27 104.69 -5 0 0 2277.67 103.69 -5 0 0 2145.29 101.69 6 0 0 89.59 10.70 6 0 0 78.89 7.60 -6 0 0 88.39 8.30 -6 0 0 82.09 10.60 7 0 0 1192.48 58.69 7 0 0 1272.47 56.99 -7 0 0 1215.68 59.49 -7 0 0 1243.98 57.99 8 0 0 1102.19 54.69 8 0 0 1091.39 52.09 -8 0 0 1113.79 53.79 -8 0 0 1073.99 55.29 9 0 0 588.94 34.40 9 0 0 581.14 31.80 -9 0 0 582.54 33.40 10 0 0 -0.60 4.50 10 0 0 5.10 4.20 -10 0 0 7.60 4.60 11 0 0 470.55 29.00 11 0 0 478.35 32.30 -11 0 0 525.85 32.30 12 0 0 71.59 11.60 12 0 0 55.19 12.40 -12 0 0 82.49 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24.40 5.50 -8 -4 3 6.10 5.00 -8 -4 3 19.50 6.20 9 4 -3 4.10 3.20 -9 -4 3 3.20 5.00 10 4 -3 6.80 3.60 -10 -4 3 3.10 5.90 -10 -4 3 4.50 4.10 11 4 -3 829.22 41.00 -11 -4 3 762.12 47.10 -11 -4 3 826.82 45.50 12 4 -3 356.56 22.20 -12 -4 3 357.66 26.60 -12 -4 3 345.47 28.60 13 4 -3 -1.90 2.10 -13 -4 3 6.90 7.60 -13 -4 3 2.20 4.90 -14 -4 3 85.89 17.00 -14 -4 3 103.49 16.80 -15 -4 3 227.98 28.70 -15 -4 3 185.48 24.90 -16 -4 3 87.49 20.10 -17 -4 3 0.90 10.20 -17 4 -2 354.56 40.30 17 -4 2 333.17 32.70 16 -4 2 -1.20 7.50 -15 4 -2 19.20 13.00 15 -4 2 24.90 11.50 -14 4 -2 4.90 6.10 14 -4 2 5.00 7.70 14 -4 2 8.60 6.50 -13 4 -2 973.40 56.09 13 -4 2 832.42 50.99 13 -4 2 1032.90 56.89 -12 4 -2 127.39 19.30 12 -4 2 138.39 20.30 -11 4 -2 3.80 5.20 11 -4 2 13.70 6.00 11 -4 2 2.30 5.60 -10 4 -2 905.11 49.99 10 -4 2 887.11 48.30 10 -4 2 901.01 50.19 -9 4 -2 2157.78 100.69 -9 4 -2 2200.98 99.89 9 -4 2 2146.49 99.29 9 -4 2 2143.49 104.29 -8 4 -2 268.57 19.70 -8 4 -2 269.27 20.30 8 -4 2 283.47 20.90 8 -4 2 274.77 19.80 -7 4 -2 3.60 3.50 -7 4 -2 5.00 3.40 7 -4 2 5.70 4.10 7 -4 2 2.50 3.30 -6 4 -2 1351.96 64.29 -6 4 -2 1326.27 62.89 6 -4 2 1406.06 64.29 6 -4 2 1360.66 63.79 -5 4 -2 220.48 15.60 -5 4 -2 198.88 14.10 5 -4 2 198.58 14.90 5 -4 2 234.88 15.60 -4 4 -2 1382.26 64.59 -4 4 -2 1443.66 62.89 4 -4 2 1397.06 64.19 -3 4 -2 16.50 3.50 -3 4 -2 13.70 3.80 3 -4 2 8.60 3.10 3 -4 2 24.70 4.80 -2 4 -2 1401.56 72.79 -2 4 -2 1495.75 69.49 2 -4 2 1521.65 74.79 2 -4 2 1361.86 68.99 -1 4 -2 254.97 16.30 -1 4 -2 258.77 13.80 1 -4 2 253.47 15.10 1 -4 2 263.07 15.80 1 -4 2 261.17 14.90 1 -4 2 278.97 14.10 0 4 -2 2170.08 95.69 0 4 -2 2161.28 107.49 0 -4 2 2104.89 95.69 0 -4 2 2166.28 103.79 1 4 -2 208.68 12.40 1 4 -2 195.68 11.70 -1 -4 2 204.38 12.20 -1 -4 2 201.48 12.10 2 4 -2 1941.91 99.49 2 4 -2 2061.99 90.99 -2 -4 2 1944.31 89.99 -2 -4 2 2053.89 100.49 3 4 -2 75.19 6.50 3 4 -2 63.89 8.20 -3 -4 2 71.49 6.80 -3 -4 2 71.09 6.80 4 4 -2 2495.05 108.89 5 4 -2 44.40 6.50 -5 -4 2 38.40 7.50 -5 -4 2 45.60 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50.99 10.50 1 10 -5 2700.73 118.59 -1 -10 5 2584.44 120.59 -1 -10 5 2830.62 123.09 2 10 -5 11.20 5.20 2 10 -5 16.70 6.00 -2 -10 5 29.50 8.70 -2 -10 5 12.30 6.00 3 10 -5 32.10 7.70 3 10 -5 24.20 7.00 -3 -10 5 32.20 8.30 -3 -10 5 26.70 7.80 4 10 -5 -0.30 3.70 4 10 -5 13.50 5.20 -4 -10 5 8.60 5.40 -4 -10 5 1.80 4.20 5 10 -5 340.17 23.80 -5 -10 5 397.36 26.10 -5 -10 5 392.96 27.20 6 10 -5 235.18 18.40 6 10 -5 243.28 18.10 -6 -10 5 237.98 19.50 -6 -10 5 187.08 19.10 7 10 -5 48.50 9.40 7 10 -5 60.59 11.40 -7 -10 5 56.89 11.30 -7 -10 5 69.59 13.80 8 10 -5 129.29 15.30 8 10 -5 125.99 15.70 -8 -10 5 125.59 17.00 -8 -10 5 141.59 20.30 9 10 -5 286.67 20.30 9 10 -5 255.07 21.30 -9 -10 5 270.37 25.30 10 10 -5 363.46 26.50 10 10 -5 377.76 24.30 -10 -10 5 341.37 28.50 -10 -10 5 384.96 31.50 11 10 -5 7.60 6.70 -11 -10 5 13.20 9.30 -11 -10 5 4.40 6.30 12 10 -5 38.40 10.40 -12 -10 5 47.40 13.90 -12 -10 5 43.80 13.00 13 10 -5 35.10 10.10 -13 -10 5 37.40 13.50 14 10 -5 205.98 23.20 -14 -10 5 191.18 26.20 16 -10 4 77.99 19.30 15 -10 4 144.09 24.40 14 -10 4 279.87 33.50 13 -10 4 0.40 3.50 13 -10 4 4.20 6.20 13 -10 4 -4.70 9.60 -12 10 -4 180.28 24.40 12 -10 4 262.77 24.90 12 -10 4 223.08 27.40 12 -10 4 249.38 19.70 -11 10 -4 50.79 11.90 11 -10 4 48.70 9.20 11 -10 4 67.39 15.50 11 -10 4 46.20 11.90 -10 10 -4 823.72 53.39 10 -10 4 895.31 46.40 10 -10 4 902.11 52.49 10 -10 4 859.31 52.49 -9 10 -4 34.70 10.20 9 -10 4 30.40 6.90 9 -10 4 51.59 12.50 9 -10 4 35.40 11.30 -8 10 -4 1110.59 63.79 8 -10 4 1201.58 62.59 8 -10 4 1130.39 61.89 8 -10 4 1102.69 56.09 -7 10 -4 109.79 16.50 7 -10 4 153.78 19.80 7 -10 4 146.99 16.50 7 -10 4 147.79 19.70 7 -10 4 108.79 14.90 -6 10 -4 1652.93 84.69 6 -10 4 1560.84 79.49 6 -10 4 1739.13 82.89 6 -10 4 1709.63 77.49 6 -10 4 1623.44 82.29 5 -10 4 81.29 11.20 5 -10 4 72.69 13.00 5 -10 4 68.99 12.80 5 -10 4 102.59 15.10 -4 10 -4 1202.18 60.79 4 -10 4 1195.58 61.59 4 -10 4 1305.37 65.09 -3 10 -4 1078.09 54.49 3 -10 4 1094.99 56.99 3 -10 4 1080.99 52.69 3 -10 4 1005.10 53.69 3 -10 4 1025.70 57.09 -2 10 -4 449.16 26.30 -2 10 -4 451.75 28.10 2 -10 4 418.26 30.60 2 -10 4 448.86 30.30 2 -10 4 438.76 28.40 2 -10 4 479.35 27.70 -1 10 -4 114.29 13.10 -1 10 -4 92.39 13.40 -1 10 -4 103.79 13.10 1 -10 4 131.99 16.40 1 -10 4 103.89 16.80 1 -10 4 98.09 11.80 1 -10 4 98.39 14.60 0 10 -4 459.55 28.40 0 10 -4 437.76 26.50 0 10 -4 477.65 29.20 0 -10 4 423.76 27.80 1 10 -4 2298.87 103.39 1 10 -4 2200.48 100.79 -1 -10 4 2210.68 102.89 -1 -10 4 2315.27 104.59 2 10 -4 191.38 15.70 -2 -10 4 189.58 16.60 -2 -10 4 158.28 18.70 3 10 -4 88.29 12.20 3 10 -4 82.69 13.80 -3 -10 4 121.89 15.70 -3 -10 4 106.79 14.90 4 10 -4 12.90 5.70 4 10 -4 14.10 5.80 -4 -10 4 18.40 6.80 -4 -10 4 12.80 5.90 5 10 -4 744.63 41.50 5 10 -4 785.72 41.80 -5 -10 4 705.23 43.30 -5 -10 4 815.42 42.90 6 10 -4 56.29 11.20 6 10 -4 56.09 10.30 -6 -10 4 56.19 12.10 -6 -10 4 48.00 10.10 7 10 -4 12.60 6.20 7 10 -4 15.10 5.80 -7 -10 4 21.80 8.20 -7 -10 4 13.70 7.00 8 10 -4 12.30 6.70 8 10 -4 13.00 5.70 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8.70 6.90 6 -12 9 12.20 7.00 6 -12 9 0.00 4.90 5 -12 9 9.60 6.80 5 -12 9 14.50 6.00 5 -12 9 20.30 8.20 4 -12 9 50.29 12.70 4 -12 9 62.49 13.40 4 -12 9 50.39 10.80 3 -12 9 910.81 50.69 3 -12 9 805.82 48.60 3 -12 9 862.61 51.89 2 -12 9 252.07 28.80 2 -12 9 246.58 22.70 2 -12 9 238.28 21.60 1 -12 9 6.80 5.70 1 -12 9 -5.00 4.70 1 -12 9 -4.00 4.30 0 -12 9 173.18 24.00 0 -12 9 184.48 22.30 0 -12 9 159.58 20.10 -1 -12 9 504.95 35.50 -1 -12 9 489.65 33.10 -1 -12 9 462.15 31.60 -2 -12 9 311.27 25.50 -2 -12 9 313.17 27.00 -2 -12 9 329.27 24.80 -3 -12 9 33.80 8.70 -3 -12 9 22.60 8.60 -3 -12 9 39.10 11.30 4 12 -9 219.08 17.20 -4 -12 9 238.28 20.70 -4 -12 9 229.68 23.40 -4 -12 9 232.58 21.90 5 12 -9 318.97 21.10 -5 -12 9 302.37 24.70 -5 -12 9 308.47 25.70 6 12 -9 438.06 26.90 -6 -12 9 484.95 32.80 -6 -12 9 447.76 32.10 7 12 -9 3.30 4.10 -7 -12 9 0.90 5.70 8 12 -9 141.99 13.80 -8 -12 9 148.49 21.30 -8 -12 9 174.18 22.00 9 12 -9 9.50 5.80 -9 -12 9 2.40 8.20 -9 -12 9 1.40 5.90 10 12 -9 314.37 21.90 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7 330.87 30.40 5 -12 7 3.70 6.30 5 -12 7 10.40 6.00 5 -12 7 21.10 9.60 4 -12 7 715.33 44.10 4 -12 7 752.82 47.20 4 -12 7 791.02 46.90 3 -12 7 117.99 18.40 3 -12 7 74.39 12.00 3 -12 7 109.09 18.80 2 -12 7 468.95 32.90 2 -12 7 434.86 30.30 2 -12 7 469.95 34.10 1 -12 7 1.40 5.90 1 -12 7 3.30 5.30 1 -12 7 -1.60 3.40 0 -12 7 26.90 10.60 0 -12 7 27.80 8.30 0 -12 7 24.10 9.40 1 12 -7 441.36 28.10 -1 -12 7 496.85 33.00 -1 -12 7 491.85 31.70 -1 -12 7 481.05 35.40 2 12 -7 526.25 30.90 -2 -12 7 524.75 37.90 -2 -12 7 518.45 33.70 -2 -12 7 540.55 35.20 3 12 -7 52.19 9.20 -3 -12 7 54.79 11.10 -3 -12 7 46.60 11.50 4 12 -7 143.99 16.40 -4 -12 7 114.29 17.00 -4 -12 7 73.39 14.30 5 12 -7 853.01 43.80 5 12 -7 841.82 44.60 -5 -12 7 767.32 46.50 -5 -12 7 761.72 46.80 6 12 -7 4.50 5.50 6 12 -7 11.00 5.10 -6 -12 7 -1.50 4.20 -6 -12 7 -2.70 5.20 7 12 -7 -0.70 4.50 7 12 -7 -2.10 3.20 -7 -12 7 -6.20 3.10 -7 -12 7 2.30 7.50 8 12 -7 24.00 6.60 8 12 -7 17.50 7.40 -8 -12 7 23.30 9.50 -8 -12 7 16.60 9.10 9 12 -7 407.16 27.30 -9 -12 7 370.66 32.70 -9 -12 7 417.36 31.60 10 12 -7 71.39 12.40 -10 -12 7 55.29 13.90 -10 -12 7 71.09 16.60 11 12 -7 -0.90 5.10 -11 -12 7 -7.20 6.50 12 12 -7 44.00 10.20 -12 -12 7 80.59 19.60 15 -12 6 435.36 38.50 14 -12 6 11.10 9.90 13 -12 6 28.80 12.10 12 -12 6 93.39 18.60 12 -12 6 97.29 18.50 11 -12 6 412.26 34.80 11 -12 6 424.96 34.70 10 -12 6 59.29 14.20 10 -12 6 87.79 18.10 9 -12 6 92.99 17.40 9 -12 6 68.79 15.50 8 -12 6 488.85 37.00 8 -12 6 565.14 39.30 7 -12 6 158.68 20.60 7 -12 6 172.18 21.20 7 -12 6 195.68 23.80 6 -12 6 446.36 33.70 6 -12 6 443.26 34.20 6 -12 6 481.65 36.70 5 -12 6 69.69 15.30 5 -12 6 49.99 11.40 5 -12 6 27.10 9.30 4 -12 6 1351.36 69.79 4 -12 6 1224.38 65.89 3 -12 6 269.77 25.10 3 -12 6 342.27 26.80 3 -12 6 246.48 21.80 2 -12 6 859.91 48.70 2 -12 6 868.01 52.39 2 -12 6 883.31 51.09 -1 12 -6 1.60 4.10 1 -12 6 2.40 6.40 1 -12 6 -3.20 4.80 1 -12 6 1.90 5.90 0 12 -6 863.61 45.30 0 -12 6 828.52 47.90 0 -12 6 890.71 53.19 0 -12 6 893.01 49.90 1 12 -6 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9.10 11 -12 5 444.16 36.20 11 -12 5 477.55 36.60 11 -12 5 408.36 29.30 10 -12 5 5.50 7.20 10 -12 5 3.10 4.90 10 -12 5 1.00 7.00 -9 12 -5 151.48 22.80 9 -12 5 193.58 26.30 9 -12 5 170.68 16.60 9 -12 5 223.28 28.00 8 -12 5 79.79 16.50 8 -12 5 59.19 15.00 8 -12 5 84.69 13.80 7 -12 5 602.74 40.80 7 -12 5 699.33 45.10 7 -12 5 782.32 42.00 7 -12 5 655.23 44.40 6 -12 5 5.10 6.80 6 -12 5 3.00 5.40 6 -12 5 1.00 3.50 5 -12 5 46.60 13.00 5 -12 5 41.30 11.90 5 -12 5 49.60 10.90 4 -12 5 327.37 25.00 4 -12 5 335.37 27.80 4 -12 5 308.87 27.10 3 -12 5 878.61 52.19 3 -12 5 847.92 49.20 3 -12 5 951.30 54.19 -2 12 -5 29.60 7.80 2 -12 5 21.20 6.50 2 -12 5 22.00 8.70 -1 12 -5 2.50 4.40 -1 12 -5 21.50 6.60 1 -12 5 8.30 7.10 1 -12 5 6.30 4.60 1 -12 5 3.90 6.20 0 12 -5 314.47 22.10 0 12 -5 287.37 23.70 0 -12 5 343.47 25.90 0 -12 5 290.67 27.10 0 -12 5 290.97 23.70 1 12 -5 98.99 14.40 1 12 -5 112.19 17.10 -1 -12 5 95.89 15.70 -1 -12 5 98.09 15.30 2 12 -5 407.66 26.40 -2 -12 5 359.56 27.20 -2 -12 5 428.66 29.80 3 12 -5 -3.90 3.60 3 12 -5 5.70 4.90 -3 -12 5 -3.00 5.70 -3 -12 5 -3.60 3.70 4 12 -5 943.21 49.80 4 12 -5 831.92 47.30 -4 -12 5 904.81 50.99 -4 -12 5 929.71 51.59 5 12 -5 1.70 5.10 5 12 -5 -1.30 3.50 -5 -12 5 6.60 6.30 -5 -12 5 14.40 7.70 6 12 -5 332.77 24.70 6 12 -5 334.07 24.80 -6 -12 5 372.86 27.50 -6 -12 5 311.27 27.10 7 12 -5 17.00 6.50 7 12 -5 19.60 8.10 -7 -12 5 21.00 9.10 -7 -12 5 12.40 7.50 8 12 -5 475.45 30.80 8 12 -5 512.15 32.40 -8 -12 5 456.45 33.30 -8 -12 5 435.06 35.90 9 12 -5 137.09 19.40 9 12 -5 147.49 24.40 -9 -12 5 126.09 18.80 -9 -12 5 122.49 21.60 10 12 -5 69.09 14.10 -10 -12 5 31.20 11.60 -10 -12 5 51.69 13.70 11 12 -5 0.40 5.50 -11 -12 5 -2.90 7.60 12 12 -5 163.18 21.40 -12 -12 5 146.29 22.80 16 -12 4 343.07 40.60 15 -12 4 25.10 12.20 14 -12 4 13.00 10.20 13 -12 4 11.10 10.10 -12 12 -4 330.07 32.20 12 -12 4 331.37 30.20 12 -12 4 339.97 32.20 12 -12 4 323.27 27.60 -11 12 -4 291.27 30.10 11 -12 4 345.97 30.40 11 -12 4 336.87 31.30 11 -12 4 319.17 24.50 -10 12 -4 141.89 23.10 10 -12 4 99.29 16.00 10 -12 4 86.89 18.10 10 -12 4 113.89 16.10 9 -12 4 301.47 28.00 9 -12 4 277.67 22.10 9 -12 4 301.97 27.30 8 -12 4 314.67 28.40 8 -12 4 366.16 30.50 8 -12 4 338.77 24.50 7 -12 4 613.94 37.00 7 -12 4 637.94 47.00 7 -12 4 646.24 42.80 7 -12 4 660.83 43.50 6 -12 4 30.50 9.10 6 -12 4 12.90 6.90 6 -12 4 20.90 9.80 6 -12 4 24.70 7.10 5 -12 4 180.38 18.60 5 -12 4 227.68 22.90 5 -12 4 273.47 20.20 5 -12 4 216.58 25.70 4 -12 4 42.40 8.90 4 -12 4 84.09 16.50 4 -12 4 58.09 13.40 4 -12 4 94.99 15.00 -3 12 -4 1464.55 69.19 3 -12 4 1353.96 74.39 3 -12 4 1451.25 72.09 3 -12 4 1449.95 77.09 -2 12 -4 101.69 15.80 -2 12 -4 124.29 15.60 2 -12 4 119.29 17.90 2 -12 4 93.99 13.70 2 -12 4 92.29 15.00 -1 12 -4 495.45 33.50 -1 12 -4 482.25 30.30 1 -12 4 530.85 34.60 1 -12 4 500.05 32.60 0 12 -4 -0.60 3.30 0 12 -4 4.20 4.70 0 -12 4 9.80 5.40 0 -12 4 5.70 6.40 1 12 -4 394.76 27.00 1 12 -4 427.96 29.60 -1 -12 4 437.76 29.80 -1 -12 4 434.56 30.20 2 12 -4 237.08 19.40 2 12 -4 227.58 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-0.30 1.80 0 19 -1 11.80 8.70 0 -19 1 3.40 9.70 1 19 -1 27.70 11.30 -1 -19 1 12.00 10.50 2 19 -1 307.07 28.70 -2 -19 1 236.58 30.90 3 19 -1 18.80 11.00 -3 -19 1 16.90 14.00 10 -19 0 17.70 17.60 9 -19 0 37.70 17.10 8 -19 0 41.90 19.40 -7 19 0 148.09 25.80 7 -19 0 191.08 32.70 -6 19 0 1.30 6.80 -6 19 0 7.80 10.90 6 -19 0 6.90 10.60 6 -19 0 9.20 9.40 -5 19 0 144.29 21.60 -5 19 0 118.29 25.50 5 -19 0 107.29 23.40 5 -19 0 129.29 24.80 -4 19 0 -5.10 8.80 -4 19 0 -3.70 5.50 4 -19 0 -7.10 6.10 4 -19 0 15.80 13.10 -3 19 0 362.56 30.80 -3 19 0 335.27 34.60 3 -19 0 302.57 37.30 3 -19 0 308.97 40.20 -2 19 0 49.20 13.80 -2 19 0 64.39 16.00 2 -19 0 60.09 17.40 2 -19 0 68.49 19.00 -1 19 0 5.40 5.40 -1 19 0 26.00 11.10 1 -19 0 12.30 11.70 1 -19 0 34.80 13.90 0 19 0 4.50 7.70 0 19 0 -1.00 1.90 0 -19 0 -16.40 6.70 1 19 0 224.58 28.50 -1 -19 0 161.68 24.60 2 19 0 154.48 21.80 -2 -19 0 151.48 25.40 3 19 0 -2.10 7.70 -3 -19 0 -11.50 7.40 10 -19 -1 76.99 24.40 9 -19 -1 3.90 12.90 8 -19 -1 23.10 16.20 -7 19 1 50.99 15.70 -7 19 1 95.59 20.10 7 -19 -1 48.70 18.10 -6 19 1 77.79 16.50 -6 19 1 108.89 24.20 6 -19 -1 68.19 19.80 -5 19 1 40.50 16.00 -5 19 1 36.40 11.70 5 -19 -1 46.50 16.70 5 -19 -1 16.40 13.20 -4 19 1 19.50 9.50 -4 19 1 31.40 15.30 4 -19 -1 39.60 14.80 4 -19 -1 1.50 10.60 -3 19 1 310.07 28.70 -3 19 1 290.97 35.40 3 -19 -1 296.57 40.40 3 -19 -1 213.88 30.30 -2 19 1 42.10 14.40 -2 19 1 39.50 13.40 2 -19 -1 44.50 16.00 2 -19 -1 37.60 14.50 -1 19 1 50.19 15.70 -1 19 1 54.09 14.60 1 -19 -1 13.90 11.50 0 19 1 25.30 10.20 0 -19 -1 28.40 13.20 1 19 1 203.98 27.50 -1 -19 -1 209.18 27.80 2 19 1 22.60 10.90 10 -19 -2 209.28 36.50 -8 19 2 45.80 18.40 8 -19 -2 49.70 19.80 -7 19 2 1.20 6.90 7 -19 -2 15.50 14.40 7 -19 -2 3.60 2.40 -6 19 2 285.77 28.40 -6 19 2 255.17 32.40 6 -19 -2 309.87 40.20 -5 19 2 38.00 13.00 -5 19 2 31.50 13.20 5 -19 -2 25.90 13.90 -4 19 2 166.28 26.80 -4 19 2 139.09 22.60 4 -19 -2 124.49 25.80 4 -19 -2 116.29 23.50 -3 19 2 38.50 14.80 -3 19 2 28.30 11.10 3 -19 -2 44.40 15.10 3 -19 -2 39.30 15.90 -2 19 2 159.38 23.80 -2 19 2 192.68 30.00 2 -19 -2 136.09 24.00 2 -19 -2 179.08 31.60 -1 19 2 41.00 13.60 -1 19 2 16.90 9.60 1 -19 -2 17.30 11.40 0 19 2 148.39 23.70 0 -19 -2 130.99 23.80 1 19 2 216.88 32.50 -1 -19 -2 173.88 28.90 2 19 2 4.30 8.30 -2 -19 -2 16.20 11.80 10 -19 -3 60.39 22.60 -9 19 3 -2.90 6.90 9 -19 -3 -2.00 11.90 -8 19 3 22.40 12.90 8 -19 -3 24.10 17.00 -7 19 3 277.97 44.10 -7 19 3 235.18 35.10 7 -19 -3 168.48 30.10 -6 19 3 281.47 53.29 -6 19 3 167.48 23.30 6 -19 -3 177.78 30.30 -5 19 3 -3.90 7.30 -5 19 3 15.50 9.20 5 -19 -3 0.60 9.90 -4 19 3 83.19 16.90 -4 19 3 62.89 17.50 4 -19 -3 57.49 16.70 -3 19 3 37.90 15.30 -3 19 3 48.60 14.40 3 -19 -3 65.69 20.20 3 -19 -3 52.29 16.20 -2 19 3 196.08 27.40 -2 19 3 242.58 33.20 2 -19 -3 134.09 23.70 -1 19 3 33.30 11.30 -1 19 3 30.40 12.80 1 -19 -3 20.30 13.50 0 19 3 168.78 24.90 0 -19 -3 172.98 26.40 1 19 3 31.50 14.40 -1 -19 -3 18.10 22.40 -9 19 4 7.60 9.70 9 -19 -4 -10.10 9.60 -8 19 4 -6.60 7.80 8 -19 -4 1.90 18.20 -7 19 4 476.65 44.20 7 -19 -4 394.76 47.90 -6 19 4 72.09 15.80 -6 19 4 47.90 14.80 6 -19 -4 34.00 15.90 -5 19 4 25.60 14.30 -5 19 4 25.30 10.40 5 -19 -4 -0.80 10.00 -4 19 4 17.50 12.50 -4 19 4 22.40 10.60 4 -19 -4 3.80 10.90 -3 19 4 112.39 22.10 -3 19 4 135.19 22.60 3 -19 -4 116.09 23.60 -2 19 4 124.39 22.50 -2 19 4 130.89 22.30 2 -19 -4 100.09 21.60 -1 19 4 34.70 12.00 -1 19 4 12.40 11.90 1 -19 -4 18.70 12.40 0 19 4 54.99 15.90 0 19 4 88.29 18.20 -8 19 5 142.19 28.90 8 -19 -5 91.99 24.60 -7 19 5 273.77 37.70 -6 19 5 -3.20 8.40 6 -19 -5 -7.30 11.10 -5 19 5 -3.30 9.20 -5 19 5 0.40 6.20 5 -19 -5 -6.00 9.40 -4 19 5 11.00 10.80 -4 19 5 14.70 10.10 4 -19 -5 27.90 14.00 -3 19 5 207.68 32.00 -3 19 5 244.28 29.80 3 -19 -5 214.08 31.40 -2 19 5 27.50 11.10 -2 19 5 55.19 19.50 2 -19 -5 41.70 17.10 2 -20 10 172.88 30.10 2 -20 10 122.79 23.50 5 -20 9 123.49 25.10 5 -20 9 85.79 21.10 4 -20 9 2.30 9.50 4 -20 9 19.70 12.60 3 -20 9 40.40 15.60 3 -20 9 32.50 15.10 2 -20 9 76.39 19.50 2 -20 9 81.59 20.50 1 -20 9 56.49 16.20 1 -20 9 43.90 15.70 0 -20 9 53.19 24.10 0 -20 9 43.60 14.40 6 -20 8 27.80 15.50 6 -20 8 35.70 17.00 5 -20 8 139.39 27.00 5 -20 8 137.89 26.10 4 -20 8 7.40 11.10 4 -20 8 5.10 11.00 3 -20 8 44.20 14.80 3 -20 8 62.59 18.20 2 -20 8 9.60 10.50 2 -20 8 9.10 11.20 1 -20 8 149.39 27.90 1 -20 8 129.99 23.80 0 -20 8 76.09 22.40 0 -20 8 52.79 18.70 -1 -20 8 129.99 27.40 -1 -20 8 133.49 26.70 7 -20 7 2.20 11.40 7 -20 7 -1.00 9.40 6 -20 7 95.09 22.50 6 -20 7 121.39 26.30 5 -20 7 76.69 21.60 5 -20 7 71.39 20.80 4 -20 7 -8.60 8.90 4 -20 7 -7.20 8.30 3 -20 7 59.39 18.40 3 -20 7 28.90 13.80 2 -20 7 78.29 20.00 2 -20 7 78.99 21.20 1 -20 7 146.89 24.30 1 -20 7 156.48 30.60 0 -20 7 6.50 10.40 0 -20 7 20.70 12.20 1 20 -7 80.69 16.00 -1 -20 7 98.69 22.30 -1 -20 7 111.99 25.90 2 20 -7 7.70 7.90 -2 -20 7 0.60 9.90 -2 -20 7 27.20 15.60 8 -20 6 -0.40 8.80 8 -20 6 15.40 26.90 7 -20 6 12.90 15.20 7 -20 6 13.30 13.30 6 -20 6 245.78 52.29 6 -20 6 315.37 41.70 5 -20 6 2.50 11.80 5 -20 6 -5.00 10.10 4 -20 6 19.10 13.70 4 -20 6 8.40 11.30 3 -20 6 -1.40 9.50 3 -20 6 6.10 11.10 2 -20 6 267.77 34.10 2 -20 6 336.37 43.70 -1 20 -6 36.80 12.10 1 -20 6 37.60 14.80 1 -20 6 46.20 16.40 0 20 -6 -5.90 5.80 0 -20 6 12.00 11.70 0 -20 6 9.30 11.10 1 20 -6 26.20 10.50 -1 -20 6 11.40 11.70 -1 -20 6 9.60 15.50 2 20 -6 95.39 17.90 -2 -20 6 139.79 24.70 -2 -20 6 98.79 24.90 8 -20 5 1.90 11.40 8 -20 5 -14.50 20.10 7 -20 5 104.39 25.30 7 -20 5 106.59 25.80 6 -20 5 87.49 22.30 6 -20 5 91.39 23.90 5 -20 5 72.89 21.50 5 -20 5 74.69 21.10 4 -20 5 1.20 11.10 3 -20 5 81.49 21.70 3 -20 5 62.49 18.20 -2 20 -5 293.87 27.30 2 -20 5 223.68 32.30 2 -20 5 284.47 39.20 -1 20 -5 2.40 8.10 1 -20 5 6.30 8.60 1 -20 5 16.30 11.70 0 20 -5 -1.80 7.10 0 -20 5 -8.10 9.40 0 -20 5 -12.60 6.30 1 20 -5 60.89 14.20 -1 -20 5 10.70 14.40 -1 -20 5 54.19 18.00 2 20 -5 242.78 28.40 -2 -20 5 169.98 28.90 -2 -20 5 189.78 28.40 8 -20 4 -18.40 17.00 8 -20 4 7.30 11.70 7 -20 4 278.67 41.30 7 -20 4 163.58 33.00 6 -20 4 2.40 10.80 6 -20 4 14.70 11.40 5 -20 4 118.49 24.70 5 -20 4 65.29 19.90 4 -20 4 13.30 11.60 4 -20 4 8.90 12.40 -3 20 -4 216.58 30.70 3 -20 4 211.78 30.20 -2 20 -4 65.09 14.90 2 -20 4 68.19 19.00 2 -20 4 65.49 21.70 -1 20 -4 21.30 9.90 1 -20 4 36.80 15.30 1 -20 4 39.10 15.60 0 20 -4 -1.90 6.60 0 -20 4 16.80 13.90 0 -20 4 9.40 12.20 1 20 -4 151.48 21.80 -1 -20 4 169.08 31.40 -1 -20 4 127.49 26.70 2 20 -4 141.79 21.40 -2 -20 4 104.69 24.30 -2 -20 4 119.29 22.60 9 -20 3 45.30 18.30 8 -20 3 9.20 5.60 8 -20 3 17.40 21.60 7 -20 3 86.19 24.10 7 -20 3 75.69 21.40 6 -20 3 135.69 25.60 6 -20 3 99.59 23.10 5 -20 3 68.19 19.60 5 -20 3 83.09 22.20 -4 20 -3 39.30 11.20 4 -20 3 36.60 15.20 4 -20 3 53.99 17.70 -3 20 -3 211.78 27.20 3 -20 3 187.88 29.50 3 -20 3 170.88 32.10 -2 20 -3 15.40 9.50 2 -20 3 9.20 9.90 -1 20 -3 90.19 17.40 1 -20 3 68.69 18.90 1 -20 3 78.29 19.20 0 20 -3 34.70 12.40 0 -20 3 39.80 17.30 0 -20 3 45.10 17.70 1 20 -3 184.08 24.50 -1 -20 3 207.18 29.50 -1 -20 3 249.28 37.30 2 20 -3 27.10 11.70 -2 -20 3 18.40 11.80 9 -20 2 -10.70 9.50 8 -20 2 47.70 21.20 7 -20 2 8.00 11.00 7 -20 2 3.10 13.30 6 -20 2 236.88 38.50 6 -20 2 168.98 29.70 -5 20 -2 23.30 10.30 5 -20 2 36.40 16.60 5 -20 2 -3.10 10.10 -4 20 -2 56.59 15.40 -4 20 -2 20.20 9.20 4 -20 2 52.99 17.00 4 -20 2 48.80 17.10 -3 20 -2 74.59 16.10 3 -20 2 58.09 18.10 3 -20 2 65.19 19.30 -2 20 -2 62.89 20.10 2 -20 2 73.69 19.40 2 -20 2 77.39 19.90 -1 20 -2 110.29 20.10 1 -20 2 119.99 27.40 1 -20 2 71.09 20.00 0 20 -2 21.40 10.40 0 -20 2 33.30 14.60 1 20 -2 117.99 21.20 -1 -20 2 139.79 24.90 9 -20 1 3.70 13.00 8 -20 1 26.60 17.30 7 -20 1 0.70 2.70 6 -20 1 148.29 27.30 6 -20 1 148.29 28.60 -5 20 -1 1.00 6.90 -5 20 -1 4.40 10.60 5 -20 1 -7.30 7.20 5 -20 1 -10.10 9.00 -4 20 -1 45.60 15.20 -4 20 -1 19.70 10.40 4 -20 1 43.00 17.70 4 -20 1 25.70 14.50 -3 20 -1 0.80 2.10 -3 20 -1 -1.30 6.80 3 -20 1 4.80 10.40 3 -20 1 14.30 13.10 -2 20 -1 257.47 30.00 2 -20 1 250.67 33.90 2 -20 1 350.66 44.60 -1 20 -1 38.40 12.70 1 -20 1 14.90 13.10 0 20 -1 77.39 16.30 0 -20 1 79.19 20.90 0 -20 1 81.29 21.90 1 20 -1 20.20 10.10 -1 -20 1 16.40 11.80 8 -20 0 8.60 12.60 7 -20 0 204.58 38.90 -6 20 0 50.79 15.20 -6 20 0 52.09 18.60 6 -20 0 44.00 20.50 -5 20 0 6.60 9.30 -5 20 0 0.70 9.90 5 -20 0 7.20 12.40 5 -20 0 8.40 12.30 -4 20 0 4.20 7.10 -4 20 0 6.30 9.00 4 -20 0 15.70 12.10 4 -20 0 34.70 16.80 -3 20 0 84.59 21.70 -3 20 0 105.59 19.50 3 -20 0 102.59 25.10 3 -20 0 125.49 24.40 -2 20 0 101.59 18.60 2 -20 0 104.29 24.00 2 -20 0 164.98 30.70 -1 20 0 10.10 12.60 -1 20 0 0.90 2.10 1 -20 0 7.00 9.80 0 20 0 39.20 12.40 0 -20 0 62.59 17.60 8 -20 -1 28.90 15.70 -7 20 1 225.88 29.90 -7 20 1 347.97 42.80 7 -20 -1 200.38 33.20 -6 20 1 4.00 8.80 -6 20 1 -2.20 7.10 6 -20 -1 1.80 3.00 6 -20 -1 -10.90 19.30 -5 20 1 -6.00 8.40 -5 20 1 6.70 8.50 5 -20 -1 3.90 2.70 5 -20 -1 -24.40 10.70 -4 20 1 14.10 9.60 -4 20 1 8.20 10.40 4 -20 -1 7.30 9.20 4 -20 -1 -3.80 11.90 -3 20 1 250.17 32.40 -3 20 1 350.06 31.40 3 -20 -1 362.86 45.90 3 -20 -1 504.85 72.29 -2 20 1 61.79 15.00 2 -20 -1 52.19 17.80 -1 20 1 4.10 4.30 -1 20 1 12.00 14.20 1 -20 -1 12.10 11.60 1 -20 -1 18.30 12.80 0 20 1 3.20 7.00 0 -20 -1 2.10 10.80 -7 20 2 99.19 22.90 -7 20 2 48.20 14.10 7 -20 -2 81.99 22.80 -6 20 2 65.19 15.90 -6 20 2 34.90 15.30 6 -20 -2 78.99 23.90 -5 20 2 6.10 10.50 -5 20 2 -1.80 6.70 5 -20 -2 -3.50 11.40 5 -20 -2 2.90 2.80 -4 20 2 150.48 22.70 -4 20 2 129.49 23.20 4 -20 -2 150.38 41.90 -3 20 2 181.88 26.70 -3 20 2 247.08 32.70 3 -20 -2 162.68 31.10 3 -20 -2 221.58 34.80 -2 20 2 18.00 9.50 -2 20 2 2.50 9.50 2 -20 -2 -4.80 9.40 2 -20 -2 11.50 11.70 -1 20 2 0.00 2.20 1 -20 -2 9.00 10.40 -6 20 3 62.39 17.40 -6 20 3 59.79 18.00 6 -20 -3 66.19 20.90 -5 20 3 4.80 8.50 -5 20 3 15.00 12.90 5 -20 -3 2.20 10.60 -4 20 3 305.17 29.50 -4 20 3 343.67 53.49 4 -20 -3 230.98 33.20 -3 20 3 60.89 18.30 -3 20 3 35.10 12.90 3 -20 -3 52.99 17.80 4 -21 5 31.20 15.60 4 -21 5 30.50 14.20 3 -21 5 8.40 11.60 3 -21 5 34.20 12.60 2 -21 5 205.08 31.20 2 -21 5 299.67 42.80 5 -21 4 -14.30 8.40 5 -21 4 5.80 11.30 4 -21 4 -8.90 9.10 4 -21 4 15.70 11.70 -3 21 -4 179.68 24.10 3 -21 4 163.38 28.20 3 -21 4 137.39 25.70 -2 21 -4 142.59 22.60 2 -21 4 151.78 30.30 2 -21 4 78.99 20.70 5 -21 3 -3.50 9.00 5 -21 3 4.50 12.20 4 -21 3 22.00 15.60 4 -21 3 -0.50 10.00 -3 21 -3 275.17 32.70 3 -21 3 238.38 34.00 3 -21 3 241.98 38.60 -2 21 -3 8.50 8.70 2 -21 3 2.90 10.70 2 -21 3 36.30 15.70 5 -21 2 34.30 13.90 5 -21 2 10.10 12.20 -4 21 -2 69.79 15.60 4 -21 2 53.99 18.30 4 -21 2 91.39 21.10 -3 21 -2 111.79 19.50 3 -21 2 156.48 25.60 3 -21 2 120.49 23.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 79956 loop_ _space_group_symop_operation_xyz 'x, y, z' '-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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.5805(3) 0.1908(2) 0.4332(2) 0.0274(7) Uani 1 1 d . . . . . C2 C 0.5698(3) 0.2503(3) 0.3705(2) 0.0365(8) Uani 1 1 d . . . . . H2A H 0.556906 0.310853 0.390058 0.044 Uiso 1 1 calc R U . . . C3 C 0.5781(4) 0.2204(3) 0.2783(3) 0.0456(10) Uani 1 1 d . . . . . H3A H 0.569619 0.260041 0.234730 0.055 Uiso 1 1 calc R U . . . C4 C 0.5988(3) 0.1327(3) 0.2512(3) 0.0411(9) Uani 1 1 d . . . . . H4A H 0.604914 0.112541 0.188842 0.049 Uiso 1 1 calc R U . . . C5 C 0.6105(3) 0.0750(3) 0.3129(3) 0.0400(9) Uani 1 1 d . . . . . H5A H 0.624458 0.014922 0.293177 0.048 Uiso 1 1 calc R U . . . C6 C 0.6022(3) 0.1033(2) 0.4045(2) 0.0330(8) Uani 1 1 d . . . . . H6A H 0.611329 0.063055 0.447366 0.040 Uiso 1 1 calc R U . . . C7 C 0.4315(3) 0.1799(2) 0.5605(2) 0.0261(7) Uani 1 1 d . . . . . C8 C 0.3579(3) 0.1146(2) 0.4896(3) 0.0337(8) Uani 1 1 d . . . . . H8A H 0.377383 0.095665 0.431926 0.040 Uiso 1 1 calc R U . . . C9 C 0.2564(3) 0.0769(3) 0.5022(3) 0.0468(10) Uani 1 1 d . . . . . H9A H 0.205235 0.033658 0.452575 0.056 Uiso 1 1 calc R U . . . C10 C 0.2291(3) 0.1023(3) 0.5873(4) 0.0497(11) Uani 1 1 d . . . . . H10A H 0.160033 0.074565 0.596542 0.060 Uiso 1 1 calc R U . . . C11 C 0.3014(3) 0.1673(3) 0.6583(3) 0.0412(9) Uani 1 1 d . . . . . H11A H 0.282428 0.184078 0.716579 0.049 Uiso 1 1 calc R U . . . C12 C 0.4014(3) 0.2080(3) 0.6451(3) 0.0333(8) Uani 1 1 d . . . . . H12A H 0.449990 0.255150 0.693249 0.040 Uiso 1 1 calc R U . . . C13 C 0.6542(3) 0.1756(2) 0.6241(2) 0.0259(7) Uani 1 1 d . . . . . C14 C 0.7646(3) 0.1928(2) 0.6219(3) 0.0320(8) Uani 1 1 d . . . . . H14A H 0.791148 0.229483 0.580524 0.038 Uiso 1 1 calc R U . . . C15 C 0.8341(3) 0.1568(3) 0.6792(3) 0.0393(9) Uani 1 1 d . . . . . H15A H 0.908072 0.166834 0.675671 0.047 Uiso 1 1 calc R U . . . C16 C 0.7976(3) 0.1064(3) 0.7417(3) 0.0488(11) Uani 1 1 d . . . . . H16A H 0.846567 0.083109 0.782283 0.059 Uiso 1 1 calc R U . . . C17 C 0.6888(4) 0.0894(3) 0.7452(3) 0.0537(12) Uani 1 1 d . . . . . H17A H 0.663400 0.054624 0.788336 0.064 Uiso 1 1 calc R U . . . C18 C 0.6179(3) 0.1232(3) 0.6862(3) 0.0377(9) Uani 1 1 d . . . . . H18A H 0.543463 0.110431 0.688096 0.045 Uiso 1 1 calc R U . . . C19 C 0.6230(3) 0.5742(2) 0.7169(2) 0.0249(7) Uani 1 1 d . . . . . H19A H 0.588229 0.535066 0.752497 0.030 Uiso 1 1 calc R U . . . C20 C 0.6525(3) 0.6693(2) 0.7514(2) 0.0283(7) Uani 1 1 d . . . . . H20A H 0.640056 0.695114 0.810228 0.034 Uiso 1 1 calc R U . . . C21 C 0.7012(3) 0.7276(2) 0.6985(2) 0.0292(7) Uani 1 1 d . . . . . C22 C 0.7179(3) 0.6863(2) 0.6121(2) 0.0252(7) Uani 1 1 d . . . . . H22A H 0.749096 0.724283 0.573839 0.030 Uiso 1 1 calc R U . . . C23 C 0.6884(2) 0.5902(2) 0.5838(2) 0.0215(6) Uani 1 1 d . . . . . C24 C 0.7298(5) 0.8643(3) 0.8165(3) 0.0611(14) Uani 1 1 d . . . . . H24A H 0.757971 0.932496 0.826826 0.092 Uiso 1 1 calc R U . . . H24B H 0.654318 0.851405 0.822579 0.092 Uiso 1 1 calc R U . . . H24C H 0.772727 0.838594 0.862769 0.092 Uiso 1 1 calc R U . . . C25 C 0.7096(2) 0.5450(2) 0.4943(2) 0.0216(6) Uani 1 1 d . . . . . C26 C 0.6611(3) 0.5639(2) 0.4125(2) 0.0259(7) Uani 1 1 d . . . . . H26A H 0.612923 0.605028 0.413210 0.031 Uiso 1 1 calc R U . . . C27 C 0.6818(3) 0.5232(2) 0.3279(2) 0.0269(7) Uani 1 1 d . . . . . C28 C 0.7519(3) 0.4636(2) 0.3296(2) 0.0266(7) Uani 1 1 d . . . . . H28A H 0.767449 0.434296 0.273355 0.032 Uiso 1 1 calc R U . . . C29 C 0.7992(3) 0.4472(2) 0.4145(2) 0.0280(7) Uani 1 1 d . . . . . H29A H 0.847539 0.406223 0.415204 0.034 Uiso 1 1 calc R U . . . C30 C 0.6488(3) 0.5100(3) 0.1628(2) 0.0413(10) Uani 1 1 d . . . . . H30A H 0.605117 0.532795 0.114471 0.062 Uiso 1 1 calc R U . . . H30B H 0.725488 0.531250 0.162678 0.062 Uiso 1 1 calc R U . . . H30C H 0.629134 0.441005 0.150108 0.062 Uiso 1 1 calc R U . . . C31 C 1.0234(3) 0.5836(3) 0.8312(2) 0.0340(8) Uani 1 1 d . U . . . C32 C 1.0059(4) 0.6656(3) 0.8035(3) 0.0707(15) Uani 1 1 d . U . . . H32A H 0.942896 0.663876 0.758862 0.085 Uiso 1 1 calc R U . . . C33 C 1.1144(3) 0.5879(3) 0.8969(3) 0.0388(9) Uani 1 1 d . U . . . H33A H 1.124639 0.532630 0.918501 0.047 Uiso 1 1 calc R U . . . C34 C 1.1912(4) 0.6712(4) 0.9323(3) 0.0570(12) Uani 1 1 d . U . . . H34A H 1.254564 0.672645 0.976452 0.068 Uiso 1 1 calc R U . . . C35 C 1.1754(5) 0.7505(4) 0.9034(4) 0.0872(19) Uani 1 1 d . U . . . H35A H 1.229366 0.807275 0.925671 0.105 Uiso 1 1 calc R U . . . C36 C 0.8066(3) 0.5444(3) 0.9033(2) 0.0308(8) Uani 1 1 d . . . . . H36A H 0.860936 0.601121 0.918382 0.037 Uiso 1 1 calc R U . . . C37 C 0.8162(3) 0.4680(2) 0.8397(2) 0.0257(7) Uani 1 1 d . . . . . C38 C 0.7363(3) 0.3845(3) 0.8184(2) 0.0322(8) Uani 1 1 d . . . . . H38A H 0.742436 0.331579 0.775608 0.039 Uiso 1 1 calc R U . . . C39 C 0.6485(3) 0.3795(3) 0.8601(2) 0.0403(9) Uani 1 1 d . . . . . H39A H 0.593842 0.323023 0.845126 0.048 Uiso 1 1 calc R U . . . C40 C 0.6391(3) 0.4557(3) 0.9234(3) 0.0413(10) Uani 1 1 d . . . . . H40A H 0.578583 0.451133 0.951904 0.050 Uiso 1 1 calc R U . . . C41 C 0.7178(3) 0.5383(3) 0.9450(2) 0.0397(9) Uani 1 1 d . . . . . H41A H 0.711394 0.590794 0.988236 0.048 Uiso 1 1 calc R U . . . C42 C 0.9926(3) 0.3827(3) 0.8001(2) 0.0298(7) Uani 1 1 d . . . . . C43 C 1.0563(3) 0.3558(3) 0.7390(3) 0.0374(9) Uani 1 1 d . . . . . H43A H 1.057050 0.381175 0.684407 0.045 Uiso 1 1 calc R U . . . C44 C 1.1181(4) 0.2927(3) 0.7576(3) 0.0518(11) Uani 1 1 d . . . . . H44A H 1.162724 0.275649 0.716340 0.062 Uiso 1 1 calc R U . . . C45 C 1.1164(4) 0.2541(3) 0.8342(3) 0.0556(12) Uani 1 1 d . . . . . H45A H 1.159530 0.210383 0.846142 0.067 Uiso 1 1 calc R U . . . C46 C 1.0519(4) 0.2787(3) 0.8945(3) 0.0542(12) Uani 1 1 d . . . . . H46A H 1.050550 0.251029 0.947668 0.065 Uiso 1 1 calc R U . . . C47 C 0.9891(3) 0.3430(3) 0.8789(3) 0.0400(9) Uani 1 1 d . . . . . H47A H 0.944886 0.359819 0.920598 0.048 Uiso 1 1 calc R U . . . C48 C 0.5491(6) 0.8636(4) 1.0487(4) 0.0740(17) Uani 1 1 d . . . . . C49 C 1.0341(4) 0.8336(4) 0.5763(5) 0.0697(14) Uani 1 1 d . U . . . C54 C 1.0807(5) 0.7500(4) 0.8414(4) 0.0959(19) Uani 1 1 d . U . . . H54A H 1.067603 0.806944 0.825240 0.115 Uiso 1 1 calc R U . . . N1 N 0.7796(2) 0.48685(19) 0.49611(18) 0.0236(6) Uani 1 1 d . . . . . N2 N 0.6407(2) 0.53337(18) 0.63527(17) 0.0206(5) Uani 1 1 d . . . . . O1 O 1.0723(2) 0.6900(2) 0.4803(2) 0.0486(7) Uani 1 1 d . . . . . O2 O 0.8870(2) 0.7083(2) 0.4630(2) 0.0532(8) Uani 1 1 d . . . . . O3 O 0.9772(3) 0.6663(3) 0.6020(2) 0.0721(10) Uani 1 1 d . . . . . O4 O 0.6898(3) 0.7803(2) 0.9944(2) 0.0607(9) Uani 1 1 d . . . . . O5 O 0.5049(3) 0.7081(3) 0.9350(3) 0.0841(12) Uani 1 1 d . . . . . O6 O 0.5858(3) 0.7124(2) 1.0956(2) 0.0625(9) Uani 1 1 d . . . . . O7 O 0.7364(2) 0.82078(17) 0.72415(18) 0.0428(7) Uani 1 1 d . . . . . O8 O 0.62917(19) 0.54664(19) 0.25261(15) 0.0336(6) Uani 1 1 d . . . . . F1 F 1.0464(3) 0.8859(2) 0.5116(3) 0.0998(12) Uani 1 1 d . U . . . F2 F 1.1288(2) 0.8530(2) 0.6363(3) 0.0976(12) Uani 1 1 d . U . . . F3 F 0.9657(3) 0.8660(2) 0.6231(3) 0.1044(12) Uani 1 1 d . U . . . F4 F 0.5480(4) 0.9126(3) 0.9819(3) 0.1142(14) Uani 1 1 d . . . . . F5 F 0.6215(5) 0.9181(3) 1.1219(3) 0.1386(19) Uani 1 1 d . . . . . F6 F 0.4526(4) 0.8499(4) 1.0689(4) 0.145(2) Uani 1 1 d . . . . . P1 P 0.56769(7) 0.22983(6) 0.55143(6) 0.02388(17) Uani 1 1 d . . . . . P2 P 0.92490(7) 0.47491(6) 0.77692(6) 0.02527(18) Uani 1 1 d . . . . . S1 S 0.98679(8) 0.71160(8) 0.52477(7) 0.0426(2) Uani 1 1 d . . . . . S2 S 0.58662(8) 0.75392(7) 1.01557(7) 0.0380(2) Uani 1 1 d . . . . . Au1 Au 0.60943(2) 0.38694(2) 0.59575(2) 0.02219(4) Uani 1 1 d . . . . . Au2 Au 0.85738(2) 0.47125(2) 0.62722(2) 0.02363(4) Uani 1 1 d . . . . . Cl1 Cl 1.0531(4) 0.9949(3) 0.8267(3) 0.1395(17) Uani 0.5 1 d . . P . . Cl2 Cl 1.0080(9) 0.9910(8) 1.0359(6) 0.146(4) Uiso 0.25 1 d . . P A -1 C50A C 1.1053(9) 1.0238(8) 0.9341(8) 0.070(3) Uiso 0.25 1 d . . P A -1 H50A H 1.134587 1.092788 0.948887 0.084 Uiso 0.25 1 calc R U P A -1 H50B H 1.167692 0.994239 0.944916 0.084 Uiso 0.25 1 calc R U P A -1 Cl3 Cl 1.1411(7) 0.9490(6) 1.0007(6) 0.117(3) Uiso 0.25 1 d . . P A 2 C50B C 1.1053(9) 1.0238(8) 0.9341(8) 0.070(3) Uiso 0.25 1 d . . P A 2 H50C H 1.054496 1.054475 0.963734 0.084 Uiso 0.25 1 calc R U P A 2 H50D H 1.171158 1.073600 0.940931 0.084 Uiso 0.25 1 calc R U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0263(17) 0.0276(17) 0.0270(17) 0.0052(13) 0.0050(14) 0.0039(14) C2 0.049(2) 0.0307(19) 0.0299(19) 0.0059(15) 0.0067(17) 0.0117(17) C3 0.063(3) 0.047(3) 0.027(2) 0.0116(17) 0.0072(19) 0.012(2) C4 0.047(2) 0.047(2) 0.0255(19) 0.0010(16) 0.0092(17) 0.0035(19) C5 0.045(2) 0.034(2) 0.039(2) -0.0003(17) 0.0124(18) 0.0084(18) C6 0.041(2) 0.0268(18) 0.0311(19) 0.0023(14) 0.0098(16) 0.0093(16) C7 0.0242(16) 0.0239(16) 0.0326(18) 0.0099(14) 0.0052(14) 0.0083(13) C8 0.0317(19) 0.0282(19) 0.042(2) 0.0077(16) 0.0076(16) 0.0074(15) C9 0.029(2) 0.033(2) 0.072(3) 0.005(2) 0.005(2) 0.0011(17) C10 0.029(2) 0.043(2) 0.084(3) 0.021(2) 0.025(2) 0.0086(18) C11 0.038(2) 0.042(2) 0.057(3) 0.018(2) 0.024(2) 0.0202(19) C12 0.0323(19) 0.0310(19) 0.040(2) 0.0085(16) 0.0114(16) 0.0107(15) C13 0.0252(16) 0.0232(16) 0.0284(17) 0.0042(13) 0.0043(13) 0.0058(13) C14 0.0296(18) 0.0291(18) 0.037(2) 0.0069(15) 0.0096(15) 0.0045(15) C15 0.0256(19) 0.037(2) 0.054(3) 0.0099(18) 0.0042(17) 0.0080(16) C16 0.036(2) 0.052(3) 0.065(3) 0.028(2) 0.003(2) 0.017(2) C17 0.047(3) 0.068(3) 0.062(3) 0.043(3) 0.017(2) 0.019(2) C18 0.0280(19) 0.042(2) 0.053(2) 0.0262(19) 0.0141(17) 0.0119(16) C19 0.0285(17) 0.0263(17) 0.0246(16) 0.0096(13) 0.0134(14) 0.0071(14) C20 0.040(2) 0.0254(17) 0.0220(16) 0.0041(13) 0.0111(15) 0.0095(15) C21 0.0374(19) 0.0209(16) 0.0309(18) 0.0059(13) 0.0094(15) 0.0083(14) C22 0.0288(17) 0.0253(16) 0.0229(16) 0.0078(13) 0.0072(13) 0.0055(13) C23 0.0221(15) 0.0256(16) 0.0185(15) 0.0072(12) 0.0057(12) 0.0059(13) C24 0.111(4) 0.027(2) 0.042(3) -0.0026(18) 0.025(3) 0.010(2) C25 0.0196(15) 0.0264(16) 0.0198(15) 0.0059(12) 0.0067(12) 0.0043(12) C26 0.0220(16) 0.0356(19) 0.0255(17) 0.0110(14) 0.0105(13) 0.0106(14) C27 0.0223(16) 0.039(2) 0.0224(16) 0.0128(14) 0.0063(13) 0.0065(14) C28 0.0260(17) 0.0373(19) 0.0158(15) 0.0030(13) 0.0042(12) 0.0078(14) C29 0.0297(18) 0.0326(18) 0.0293(18) 0.0093(14) 0.0138(15) 0.0156(15) C30 0.040(2) 0.066(3) 0.0219(18) 0.0137(17) 0.0081(16) 0.015(2) C31 0.0339(19) 0.042(2) 0.0249(17) 0.0126(15) 0.0012(14) 0.0058(16) C32 0.079(3) 0.054(3) 0.059(3) 0.027(2) -0.028(2) -0.008(2) C33 0.0292(19) 0.053(2) 0.0309(19) 0.0113(17) 0.0003(15) 0.0054(17) C34 0.042(2) 0.076(3) 0.041(2) 0.018(2) -0.0054(19) -0.005(2) C35 0.094(4) 0.073(3) 0.059(3) 0.027(3) -0.027(3) -0.037(3) C36 0.0356(19) 0.037(2) 0.0228(17) 0.0066(14) 0.0042(14) 0.0159(16) C37 0.0254(16) 0.0373(19) 0.0176(15) 0.0079(13) 0.0051(13) 0.0123(14) C38 0.0317(19) 0.042(2) 0.0222(17) 0.0037(15) 0.0064(14) 0.0082(16) C39 0.032(2) 0.061(3) 0.0229(18) 0.0103(17) 0.0040(15) -0.0012(18) C40 0.032(2) 0.071(3) 0.0263(19) 0.0155(19) 0.0103(16) 0.016(2) C41 0.045(2) 0.058(3) 0.0227(18) 0.0049(17) 0.0097(16) 0.028(2) C42 0.0263(17) 0.038(2) 0.0264(17) 0.0081(14) 0.0016(14) 0.0140(15) C43 0.0279(19) 0.049(2) 0.040(2) 0.0116(18) 0.0124(16) 0.0155(17) C44 0.041(2) 0.056(3) 0.066(3) 0.014(2) 0.017(2) 0.024(2) C45 0.046(3) 0.052(3) 0.069(3) 0.008(2) -0.005(2) 0.030(2) C46 0.071(3) 0.048(3) 0.040(2) 0.016(2) -0.012(2) 0.021(2) C47 0.046(2) 0.047(2) 0.030(2) 0.0119(17) 0.0019(17) 0.0181(19) C48 0.113(5) 0.068(4) 0.053(3) 0.006(3) 0.027(3) 0.048(4) C49 0.039(2) 0.056(3) 0.107(4) -0.001(3) 0.017(3) 0.008(2) C54 0.112(4) 0.066(3) 0.078(3) 0.034(3) -0.035(3) -0.023(3) N1 0.0230(13) 0.0302(15) 0.0216(13) 0.0079(11) 0.0067(11) 0.0115(11) N2 0.0186(12) 0.0227(13) 0.0225(13) 0.0052(10) 0.0083(10) 0.0051(10) O1 0.0402(16) 0.0506(18) 0.0633(19) 0.0162(15) 0.0210(15) 0.0175(14) O2 0.0287(15) 0.066(2) 0.062(2) 0.0051(16) 0.0131(14) 0.0066(14) O3 0.074(2) 0.087(3) 0.056(2) 0.0225(19) 0.0283(19) 0.001(2) O4 0.061(2) 0.074(2) 0.068(2) 0.0362(18) 0.0379(18) 0.0266(18) O5 0.086(3) 0.076(3) 0.063(2) -0.009(2) -0.022(2) 0.007(2) O6 0.056(2) 0.081(2) 0.069(2) 0.0501(19) 0.0254(17) 0.0214(18) O7 0.072(2) 0.0193(12) 0.0378(15) 0.0054(11) 0.0195(14) 0.0049(13) O8 0.0320(13) 0.0540(17) 0.0193(12) 0.0138(11) 0.0054(10) 0.0153(12) F1 0.086(2) 0.0467(18) 0.164(4) 0.028(2) 0.027(2) 0.0031(17) F2 0.0414(17) 0.093(2) 0.123(3) -0.026(2) -0.0085(17) -0.0028(16) F3 0.067(2) 0.093(3) 0.131(3) -0.043(2) 0.018(2) 0.0255(19) F4 0.194(4) 0.085(3) 0.103(3) 0.046(2) 0.041(3) 0.093(3) F5 0.252(6) 0.078(3) 0.069(3) -0.027(2) 0.023(3) 0.041(3) F6 0.145(4) 0.177(5) 0.180(5) 0.056(4) 0.103(4) 0.120(4) P1 0.0258(4) 0.0201(4) 0.0257(4) 0.0049(3) 0.0061(3) 0.0044(3) P2 0.0229(4) 0.0358(5) 0.0189(4) 0.0075(3) 0.0040(3) 0.0099(4) S1 0.0327(5) 0.0468(6) 0.0486(6) 0.0109(5) 0.0171(5) 0.0012(4) S2 0.0426(5) 0.0408(5) 0.0340(5) 0.0113(4) 0.0091(4) 0.0139(4) Au1 0.02372(7) 0.01985(6) 0.02395(7) 0.00517(5) 0.00708(5) 0.00486(5) Au2 0.02135(6) 0.03371(7) 0.01884(6) 0.00794(5) 0.00544(5) 0.01028(5) Cl1 0.166(5) 0.102(3) 0.125(4) -0.001(3) -0.019(3) 0.038(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 C1 C2 119.7(3) . . ? C6 C1 P1 121.2(3) . . ? C2 C1 P1 119.1(3) . . ? C1 C2 C3 119.6(4) . . ? C1 C2 H2A 120.2 . . ? C3 C2 H2A 120.2 . . ? C4 C3 C2 119.5(4) . . ? C4 C3 H3A 120.2 . . ? C2 C3 H3A 120.2 . . ? C5 C4 C3 120.8(4) . . ? C5 C4 H4A 119.6 . . ? C3 C4 H4A 119.6 . . ? C4 C5 C6 120.5(4) . . ? C4 C5 H5A 119.8 . . ? C6 C5 H5A 119.8 . . ? C5 C6 C1 119.8(3) . . ? C5 C6 H6A 120.1 . . ? C1 C6 H6A 120.1 . . ? C8 C7 C12 119.3(3) . . ? C8 C7 P1 123.2(3) . . ? C12 C7 P1 117.5(3) . . ? C9 C8 C7 120.3(4) . . ? C9 C8 H8A 119.9 . . ? C7 C8 H8A 119.9 . . ? C8 C9 C10 120.0(4) . . ? C8 C9 H9A 120.0 . . ? C10 C9 H9A 120.0 . . ? C11 C10 C9 120.3(4) . . ? C11 C10 H10A 119.9 . . ? C9 C10 H10A 119.9 . . ? C10 C11 C12 120.1(4) . . ? C10 C11 H11A 119.9 . . ? C12 C11 H11A 119.9 . . ? C11 C12 C7 119.9(4) . . ? C11 C12 H12A 120.0 . . ? C7 C12 H12A 120.0 . . ? C18 C13 C14 118.7(3) . . ? C18 C13 P1 122.9(3) . . ? C14 C13 P1 118.3(2) . . ? C15 C14 C13 120.2(3) . . ? C15 C14 H14A 119.9 . . ? C13 C14 H14A 119.9 . . ? C14 C15 C16 120.6(4) . . ? C14 C15 H15A 119.7 . . ? C16 C15 H15A 119.7 . . ? C15 C16 C17 119.9(4) . . ? C15 C16 H16A 120.1 . . ? C17 C16 H16A 120.1 . . ? C18 C17 C16 120.0(4) . . ? C18 C17 H17A 120.0 . . ? C16 C17 H17A 120.0 . . ? C17 C18 C13 120.6(3) . . ? C17 C18 H18A 119.7 . . ? C13 C18 H18A 119.7 . . ? N2 C19 C20 123.4(3) . . ? N2 C19 H19A 118.3 . . ? C20 C19 H19A 118.3 . . ? C19 C20 C21 118.7(3) . . ? C19 C20 H20A 120.6 . . ? C21 C20 H20A 120.6 . . ? O7 C21 C20 125.3(3) . . ? O7 C21 C22 116.0(3) . . ? C20 C21 C22 118.6(3) . . ? C23 C22 C21 119.0(3) . . ? C23 C22 H22A 120.5 . . ? C21 C22 H22A 120.5 . . ? N2 C23 C22 122.4(3) . . ? N2 C23 C25 117.9(3) . . ? C22 C23 C25 119.7(3) . . ? O7 C24 H24A 109.5 . . ? O7 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? O7 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N1 C25 C26 121.4(3) . . ? N1 C25 C23 118.7(3) . . ? C26 C25 C23 119.9(3) . . ? C25 C26 C27 120.5(3) . . ? C25 C26 H26A 119.7 . . ? C27 C26 H26A 119.7 . . ? O8 C27 C28 126.9(3) . . ? O8 C27 C26 115.0(3) . . ? C28 C27 C26 118.1(3) . . ? C27 C28 C29 119.0(3) . . ? C27 C28 H28A 120.5 . . ? C29 C28 H28A 120.5 . . ? N1 C29 C28 122.8(3) . . ? N1 C29 H29A 118.6 . . ? C28 C29 H29A 118.6 . . ? O8 C30 H30A 109.5 . . ? O8 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? O8 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C33 C31 C32 119.1(4) . . ? C33 C31 P2 123.1(3) . . ? C32 C31 P2 117.8(3) . . ? C54 C32 C31 119.8(5) . . ? C54 C32 H32A 120.1 . . ? C31 C32 H32A 120.1 . . ? C31 C33 C34 121.3(4) . . ? C31 C33 H33A 119.3 . . ? C34 C33 H33A 119.3 . . ? C35 C34 C33 119.4(4) . . ? C35 C34 H34A 120.3 . . ? C33 C34 H34A 120.3 . . ? C34 C35 C54 120.8(5) . . ? C34 C35 H35A 119.6 . . ? C54 C35 H35A 119.6 . . ? C37 C36 C41 120.4(4) . . ? C37 C36 H36A 119.8 . . ? C41 C36 H36A 119.8 . . ? C36 C37 C38 119.5(3) . . ? C36 C37 P2 122.2(3) . . ? C38 C37 P2 118.2(3) . . ? C39 C38 C37 119.5(4) . . ? C39 C38 H38A 120.2 . . ? C37 C38 H38A 120.2 . . ? C38 C39 C40 120.9(4) . . ? C38 C39 H39A 119.6 . . ? C40 C39 H39A 119.6 . . ? C41 C40 C39 120.0(3) . . ? C41 C40 H40A 120.0 . . ? C39 C40 H40A 120.0 . . ? C40 C41 C36 119.7(4) . . ? C40 C41 H41A 120.1 . . ? C36 C41 H41A 120.1 . . ? C43 C42 C47 119.9(3) . . ? C43 C42 P2 116.9(3) . . ? C47 C42 P2 123.0(3) . . ? C44 C43 C42 119.8(4) . . ? C44 C43 H43A 120.1 . . ? C42 C43 H43A 120.1 . . ? C45 C44 C43 121.0(4) . . ? C45 C44 H44A 119.5 . . ? C43 C44 H44A 119.5 . . ? C44 C45 C46 119.8(4) . . ? C44 C45 H45A 120.1 . . ? C46 C45 H45A 120.1 . . ? C45 C46 C47 121.0(4) . . ? C45 C46 H46A 119.5 . . ? C47 C46 H46A 119.5 . . ? C46 C47 C42 118.3(4) . . ? C46 C47 H47A 120.8 . . ? C42 C47 H47A 120.8 . . ? F6 C48 F4 108.0(5) . . ? F6 C48 F5 109.5(5) . . ? F4 C48 F5 105.7(6) . . ? F6 C48 S2 111.3(5) . . ? F4 C48 S2 111.8(4) . . ? F5 C48 S2 110.2(4) . . ? F3 C49 F2 106.4(5) . . ? F3 C49 F1 106.5(5) . . ? F2 C49 F1 107.0(4) . . ? F3 C49 S1 112.0(4) . . ? F2 C49 S1 113.1(4) . . ? F1 C49 S1 111.5(4) . . ? C32 C54 C35 119.4(5) . . ? C32 C54 H54A 120.3 . . ? C35 C54 H54A 120.3 . . ? C29 N1 C25 118.1(3) . . ? C29 N1 Au2 124.1(2) . . ? C25 N1 Au2 117.6(2) . . ? C19 N2 C23 117.9(3) . . ? C19 N2 Au1 120.5(2) . . ? C23 N2 Au1 121.3(2) . . ? C21 O7 C24 117.3(3) . . ? C27 O8 C30 118.5(3) . . ? C1 P1 C13 106.44(16) . . ? C1 P1 C7 108.23(16) . . ? C13 P1 C7 105.68(15) . . ? C1 P1 Au1 112.45(11) . . ? C13 P1 Au1 112.05(11) . . ? C7 P1 Au1 111.61(11) . . ? C42 P2 C31 105.02(17) . . ? C42 P2 C37 107.05(16) . . ? C31 P2 C37 107.32(17) . . ? C42 P2 Au2 116.24(12) . . ? C31 P2 Au2 111.73(11) . . ? C37 P2 Au2 109.02(11) . . ? O2 S1 O3 115.5(2) . . ? O2 S1 O1 115.53(18) . . ? O3 S1 O1 112.7(2) . . ? O2 S1 C49 103.1(2) . . ? O3 S1 C49 104.6(3) . . ? O1 S1 C49 103.4(2) . . ? O4 S2 O5 112.6(2) . . ? O4 S2 O6 115.06(19) . . ? O5 S2 O6 116.2(2) . . ? O4 S2 C48 104.4(3) . . ? O5 S2 C48 102.4(3) . . ? O6 S2 C48 104.0(2) . . ? N2 Au1 P1 177.32(7) . . ? N2 Au1 Au2 70.43(7) . . ? P1 Au1 Au2 112.18(2) . . ? N1 Au2 P2 169.44(7) . . ? N1 Au2 Au1 70.60(7) . . ? P2 Au2 Au1 105.61(2) . . ? Cl1 C50A Cl2 120.2(7) . . ? Cl1 C50A H50A 107.3 . . ? Cl2 C50A H50A 107.3 . . ? Cl1 C50A H50B 107.3 . . ? Cl2 C50A H50B 107.3 . . ? H50A C50A H50B 106.9 . . ? Cl1 C50B Cl3 124.7(8) . . ? Cl1 C50B H50C 106.1 . . ? Cl3 C50B H50C 106.1 . . ? Cl1 C50B H50D 106.1 . . ? Cl3 C50B H50D 106.1 . . ? H50C C50B H50D 106.3 . . ? 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 C1 C6 1.391(5) . ? C1 C2 1.392(5) . ? C1 P1 1.807(3) . ? C2 C3 1.400(5) . ? C2 H2A 0.9500 . ? C3 C4 1.383(6) . ? C3 H3A 0.9500 . ? C4 C5 1.362(5) . ? C4 H4A 0.9500 . ? C5 C6 1.388(5) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C8 1.382(5) . ? C7 C12 1.404(5) . ? C7 P1 1.810(3) . ? C8 C9 1.380(5) . ? C8 H8A 0.9500 . ? C9 C10 1.386(6) . ? C9 H9A 0.9500 . ? C10 C11 1.375(6) . ? C10 H10A 0.9500 . ? C11 C12 1.377(5) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C18 1.387(4) . ? C13 C14 1.407(5) . ? C13 P1 1.808(3) . ? C14 C15 1.372(5) . ? C14 H14A 0.9500 . ? C15 C16 1.375(5) . ? C15 H15A 0.9500 . ? C16 C17 1.391(6) . ? C16 H16A 0.9500 . ? C17 C18 1.378(5) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 N2 1.343(4) . ? C19 C20 1.369(4) . ? C19 H19A 0.9500 . ? C20 C21 1.395(4) . ? C20 H20A 0.9500 . ? C21 O7 1.333(4) . ? C21 C22 1.401(4) . ? C22 C23 1.371(4) . ? C22 H22A 0.9500 . ? C23 N2 1.361(4) . ? C23 C25 1.484(4) . ? C24 O7 1.443(4) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 N1 1.362(4) . ? C25 C26 1.366(4) . ? C26 C27 1.397(4) . ? C26 H26A 0.9500 . ? C27 O8 1.338(4) . ? C27 C28 1.379(5) . ? C28 C29 1.386(4) . ? C28 H28A 0.9500 . ? C29 N1 1.347(4) . ? C29 H29A 0.9500 . ? C30 O8 1.443(4) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C33 1.376(5) . ? C31 C32 1.389(6) . ? C31 P2 1.811(4) . ? C32 C54 1.386(7) . ? C32 H32A 0.9500 . ? C33 C34 1.382(6) . ? C33 H33A 0.9500 . ? C34 C35 1.353(7) . ? C34 H34A 0.9500 . ? C35 C54 1.396(8) . ? C35 H35A 0.9500 . ? C36 C37 1.389(5) . ? C36 C41 1.391(5) . ? C36 H36A 0.9500 . ? C37 C38 1.399(5) . ? C37 P2 1.814(3) . ? C38 C39 1.380(5) . ? C38 H38A 0.9500 . ? C39 C40 1.384(5) . ? C39 H39A 0.9500 . ? C40 C41 1.381(6) . ? C40 H40A 0.9500 . ? C41 H41A 0.9500 . ? C42 C43 1.390(5) . ? C42 C47 1.398(5) . ? C42 P2 1.804(4) . ? C43 C44 1.371(6) . ? C43 H43A 0.9500 . ? C44 C45 1.357(6) . ? C44 H44A 0.9500 . ? C45 C46 1.380(6) . ? C45 H45A 0.9500 . ? C46 C47 1.386(5) . ? C46 H46A 0.9500 . ? C47 H47A 0.9500 . ? C48 F6 1.319(7) . ? C48 F4 1.323(6) . ? C48 F5 1.333(7) . ? C48 S2 1.798(5) . ? C49 F3 1.328(6) . ? C49 F2 1.332(6) . ? C49 F1 1.342(7) . ? C49 S1 1.781(5) . ? C54 H54A 0.9500 . ? N1 Au2 2.104(3) . ? N2 Au1 2.087(3) . ? O1 S1 1.443(3) . ? O2 S1 1.434(3) . ? O3 S1 1.435(3) . ? O4 S2 1.419(3) . ? O5 S2 1.424(3) . ? O6 S2 1.428(3) . ? P1 Au1 2.2385(8) . ? P2 Au2 2.2351(8) . ? Au1 Au2 3.1262(2) . ? Cl1 C50B 1.575(12) . ? Cl1 C50A 1.575(12) . ? Cl2 C50A 2.187(16) . ? C50A H50A 0.9900 . ? C50A H50B 0.9900 . ? Cl3 C50B 1.678(13) . ? C50B H50C 0.9900 . ? C50B H50D 0.9900 . ?