#------------------------------------------------------------------------------ #$Date: 2020-10-06 10:00:48 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257289 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557236.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_1557236 loop_ _publ_author_name 'Navarro, Miquel' 'Toledo, Alberto' 'Mallet-Ladeira, Sonia' 'Sosa Carrizo, E. Daiann' 'Miqueu, Karinne' 'Bourissou, Didier' _publ_section_title ; Versatility and adaptative behaviour of the P^N chelating ligand MeDalphos within gold(i) \p complexes ; _journal_issue 10 _journal_name_full 'Chemical Science' _journal_page_first 2750 _journal_page_last 2758 _journal_paper_doi 10.1039/C9SC06398F _journal_volume 11 _journal_year 2020 _chemical_absolute_configuration ad _chemical_formula_moiety 'C32 H46 Au N O2 P, F6 Sb, C H2 Cl2' _chemical_formula_sum 'C33 H48 Au Cl2 F6 N O2 P Sb' _chemical_formula_weight 1025.32 _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens mixed _audit_update_record ; 2019-11-25 deposited with the CCDC. 2020-01-31 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.848(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.8546(12) _cell_length_b 12.2517(9) _cell_length_c 20.5946(16) _cell_measurement_reflns_used 9284 _cell_measurement_temperature 193(2) _cell_measurement_theta_max 30.56 _cell_measurement_theta_min 3.09 _cell_volume 3692.9(5) _computing_cell_refinement 'APEX2 and SAINT' _computing_data_collection APEX2 _computing_data_reduction SAINT _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 193(2) _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator triumph _diffrn_radiation_source 'fine focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0269 _diffrn_reflns_av_unetI/netI 0.0165 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 73394 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.027 _diffrn_reflns_theta_max 25.027 _diffrn_reflns_theta_min 5.183 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 4.949 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5094 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker-AXS)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.844 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2008 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.842 _refine_diff_density_min -0.644 _refine_diff_density_rms 0.071 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.463(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 872 _refine_ls_number_reflns 12926 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.053 _refine_ls_R_factor_all 0.0197 _refine_ls_R_factor_gt 0.0192 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+5.8621P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0475 _refine_ls_wR_factor_ref 0.0478 _reflns_Friedel_coverage 0.906 _reflns_Friedel_fraction_full 0.993 _reflns_Friedel_fraction_max 0.993 _reflns_number_gt 12761 _reflns_number_total 12926 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc06398f2.cif _cod_data_source_block ATP075 _cod_depositor_comments ;Adding full bibliography for 1557234--1557239.cif. Adding full bibliography for 1557234--1557239.cif. ; _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 1557236 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL ATP_a.res in P2(1) CELL 0.71073 14.8546 12.2517 20.5946 90.000 99.848 90.000 ZERR 4.00 0.0012 0.0009 0.0016 0.000 0.003 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H AU F N O P SB CL UNIT 132 192 4 24 4 8 4 4 8 MERG 2 TWIN SHEL 4 0.84 SADI C29 H29B C61 H61B FMAP 2 PLAN 20 SIZE 0.080 0.120 0.240 ACTA BOND $H L.S. 4 TEMP -80.15 WGHT 0.022300 5.862100 BASF 0.46348 FVAR 0.07670 C1 1 0.671995 0.608848 0.320471 11.00000 0.03030 0.01447 = 0.02899 0.00191 0.00534 0.00595 C2 1 0.664881 0.613655 0.252459 11.00000 0.02984 0.02619 = 0.03129 0.00182 0.00067 -0.00022 AFIX 43 H2 2 0.718523 0.619614 0.233346 11.00000 -1.20000 AFIX 0 C3 1 0.580143 0.609822 0.212327 11.00000 0.03525 0.05931 = 0.03639 0.00085 -0.01018 -0.00835 AFIX 43 H3 2 0.575006 0.614273 0.165786 11.00000 -1.20000 AFIX 0 C4 1 0.502321 0.599301 0.241407 11.00000 0.03277 0.07842 = 0.05233 0.00001 -0.01969 -0.00675 AFIX 43 H4 2 0.444110 0.593118 0.214152 11.00000 -1.20000 AFIX 0 C5 1 0.508280 0.597744 0.307859 11.00000 0.02202 0.06092 = 0.05480 0.00216 0.00159 -0.00417 AFIX 43 H5 2 0.454473 0.592479 0.326831 11.00000 -1.20000 AFIX 0 C6 1 0.594963 0.603992 0.348864 11.00000 0.02775 0.02905 = 0.03587 0.00968 -0.00266 0.00071 C7 1 0.546716 0.692067 0.443582 11.00000 0.03870 0.08330 = 0.06183 0.00103 0.01809 0.02975 AFIX 137 H7A 2 0.574807 0.761016 0.433506 11.00000 -1.50000 H7B 2 0.548530 0.686413 0.491255 11.00000 -1.50000 H7C 2 0.483088 0.689931 0.420963 11.00000 -1.50000 AFIX 0 C8 1 0.561172 0.493441 0.440585 11.00000 0.03546 0.06975 = 0.06047 0.02071 0.00692 -0.01606 AFIX 137 H8A 2 0.496533 0.487615 0.420686 11.00000 -1.50000 H8B 2 0.567138 0.491074 0.488696 11.00000 -1.50000 H8C 2 0.595145 0.432508 0.425605 11.00000 -1.50000 AFIX 0 C9 1 0.833352 0.755081 0.363297 11.00000 0.01858 0.01856 = 0.02335 0.00251 -0.00004 -0.00404 C10 1 0.759846 0.836635 0.376664 11.00000 0.03538 0.02089 = 0.07125 0.01136 0.00937 -0.00132 AFIX 23 H10A 2 0.746058 0.824899 0.421504 11.00000 -1.20000 H10B 2 0.702955 0.825139 0.344558 11.00000 -1.20000 AFIX 0 C11 1 0.795011 0.954664 0.370455 11.00000 0.05724 0.01027 = 0.08799 0.00856 0.01450 0.01056 AFIX 13 H11 2 0.746375 1.006926 0.378472 11.00000 -1.20000 AFIX 0 C12 1 0.918820 0.775125 0.415655 11.00000 0.03438 0.02204 = 0.03160 0.00610 -0.00755 -0.01115 AFIX 23 H12A 2 0.904097 0.762476 0.460150 11.00000 -1.20000 H12B 2 0.967690 0.723513 0.408959 11.00000 -1.20000 AFIX 0 C13 1 0.890006 0.892715 0.290081 11.00000 0.08101 0.03166 = 0.02856 0.00946 0.00604 -0.02115 AFIX 13 H13 2 0.905030 0.905933 0.245223 11.00000 -1.20000 AFIX 0 C14 1 0.975661 0.911900 0.342352 11.00000 0.04804 0.03254 = 0.05976 0.00871 0.01083 -0.02060 AFIX 23 H14A 2 1.024845 0.861333 0.334848 11.00000 -1.20000 H14B 2 0.997745 0.987605 0.339057 11.00000 -1.20000 AFIX 0 C15 1 0.952117 0.892696 0.410415 11.00000 0.04422 0.02163 = 0.04006 0.00581 -0.01072 -0.01571 AFIX 13 H15 2 1.007955 0.904684 0.444363 11.00000 -1.20000 AFIX 0 C16 1 0.878324 0.972188 0.422395 11.00000 0.08207 0.01893 = 0.04762 -0.00391 0.01080 -0.01869 AFIX 23 H16A 2 0.862845 0.959975 0.466713 11.00000 -1.20000 H16B 2 0.900459 1.048103 0.420247 11.00000 -1.20000 AFIX 0 C17 1 0.857429 0.775679 0.294645 11.00000 0.05929 0.03229 = 0.02489 0.00165 0.00730 -0.02414 AFIX 23 H17A 2 0.906062 0.724567 0.286796 11.00000 -1.20000 H17B 2 0.802992 0.762687 0.260462 11.00000 -1.20000 AFIX 0 C18 1 0.814373 0.972701 0.302459 11.00000 0.07615 0.02483 = 0.06240 0.02203 -0.02660 -0.01824 AFIX 23 H18A 2 0.834600 1.048866 0.297802 11.00000 -1.20000 H18B 2 0.758272 0.960172 0.269737 11.00000 -1.20000 AFIX 0 C19 1 0.851892 0.495490 0.355880 11.00000 0.01887 0.01293 = 0.02147 0.00252 0.00338 0.00350 C20 1 0.938551 0.290461 0.409345 11.00000 0.03503 0.02319 = 0.03132 0.00366 0.01000 0.01349 AFIX 23 H20A 2 0.926633 0.293923 0.455149 11.00000 -1.20000 H20B 2 0.972531 0.222326 0.404332 11.00000 -1.20000 AFIX 0 C21 1 0.923421 0.381959 0.276442 11.00000 0.06225 0.03361 = 0.02984 0.00560 0.02525 0.01869 AFIX 13 H21 2 0.935957 0.377277 0.230338 11.00000 -1.20000 AFIX 0 C22 1 0.866976 0.283322 0.290640 11.00000 0.05081 0.01883 = 0.03273 -0.00456 0.00565 0.00644 AFIX 23 H22A 2 0.808618 0.281742 0.259152 11.00000 -1.20000 H22B 2 0.900801 0.215285 0.285080 11.00000 -1.20000 AFIX 0 C23 1 0.847768 0.290288 0.360964 11.00000 0.03808 0.00905 = 0.03781 -0.00031 0.01391 -0.00142 AFIX 13 H23 2 0.810376 0.225987 0.370075 11.00000 -1.20000 AFIX 0 C24 1 0.870761 0.487109 0.284586 11.00000 0.05652 0.02304 = 0.02546 0.00409 0.01959 0.00878 AFIX 23 H24A 2 0.812220 0.487121 0.253280 11.00000 -1.20000 H24B 2 0.906901 0.550979 0.274642 11.00000 -1.20000 AFIX 0 C25 1 0.995161 0.388459 0.395598 11.00000 0.01931 0.02638 = 0.04468 -0.00533 0.00511 0.00548 AFIX 13 H25 2 1.054651 0.387969 0.426818 11.00000 -1.20000 AFIX 0 C26 1 0.944423 0.493796 0.404160 11.00000 0.01727 0.02842 = 0.03818 -0.00572 0.00069 0.00199 AFIX 23 H26A 2 0.982000 0.557057 0.395328 11.00000 -1.20000 H26B 2 0.933325 0.499440 0.450091 11.00000 -1.20000 AFIX 0 C27 1 0.795400 0.395990 0.369530 11.00000 0.02237 0.02202 = 0.02703 0.00369 0.00382 0.00110 AFIX 23 H27A 2 0.736405 0.395907 0.338735 11.00000 -1.20000 H27B 2 0.782359 0.400028 0.415029 11.00000 -1.20000 AFIX 0 C28 1 1.013388 0.381489 0.324662 11.00000 0.04118 0.03111 = 0.06404 0.00288 0.03346 0.00686 AFIX 23 H28A 2 1.051197 0.444347 0.315523 11.00000 -1.20000 H28B 2 1.047502 0.313712 0.319005 11.00000 -1.20000 AFIX 0 C29 1 0.836144 0.605012 0.568580 11.00000 0.03724 0.04077 = 0.02166 -0.00249 -0.00006 0.00769 AFIX 2 H29A 2 0.873473 0.673159 0.565636 11.00000 -1.20000 H29B 2 0.865026 0.524321 0.577402 11.00000 -1.20000 AFIX 0 C30 1 0.747613 0.613894 0.583651 11.00000 0.04691 0.03701 = 0.02487 -0.00410 0.01542 -0.00174 AFIX 2 H30 2 0.709228 0.551663 0.599497 11.00000 -1.20000 AFIX 0 C31 1 0.709296 0.721052 0.598429 11.00000 0.04857 0.05977 = 0.03919 -0.01426 0.01923 -0.01002 C32 1 0.730368 0.910966 0.605013 11.00000 0.05599 0.03391 = 0.14857 -0.01107 0.03087 0.00238 AFIX 137 H32A 2 0.687783 0.936753 0.566396 11.00000 -1.50000 H32B 2 0.782006 0.961604 0.614571 11.00000 -1.50000 H32C 2 0.698849 0.907259 0.643051 11.00000 -1.50000 AFIX 0 C33 1 0.657103 0.392895 0.835883 11.00000 0.03945 0.00928 = 0.04166 -0.00563 0.02092 -0.01050 C34 1 0.641608 0.387204 0.769967 11.00000 0.02814 0.02627 = 0.04491 0.00422 -0.01682 0.00032 AFIX 43 H34 2 0.691839 0.380078 0.747257 11.00000 -1.20000 AFIX 0 C35 1 0.552550 0.391568 0.733798 11.00000 0.04843 0.06030 = 0.05550 -0.00383 -0.02579 0.00707 AFIX 43 H35 2 0.541626 0.388906 0.687007 11.00000 -1.20000 AFIX 0 C36 1 0.481412 0.399876 0.768812 11.00000 0.02984 0.07950 = 0.07417 -0.00024 -0.02587 0.00743 AFIX 43 H36 2 0.420409 0.403425 0.745667 11.00000 -1.20000 AFIX 0 C37 1 0.497399 0.403139 0.837201 11.00000 0.02521 0.06001 = 0.06632 0.00000 -0.00371 0.00314 AFIX 43 H37 2 0.447328 0.406213 0.860321 11.00000 -1.20000 AFIX 0 C38 1 0.586196 0.401937 0.872050 11.00000 0.01790 0.02790 = 0.05420 -0.01333 0.00244 -0.00136 C39 1 0.561667 0.506706 0.967377 11.00000 0.03381 0.08830 = 0.07377 -0.03583 0.00011 0.02822 AFIX 137 H39A 2 0.586159 0.569388 0.946505 11.00000 -1.50000 H39B 2 0.578769 0.512556 1.015362 11.00000 -1.50000 H39C 2 0.494931 0.505751 0.955299 11.00000 -1.50000 AFIX 0 C40 1 0.556623 0.306871 0.969680 11.00000 0.03013 0.09106 = 0.06317 0.00666 0.01599 -0.02461 AFIX 137 H40A 2 0.490020 0.312864 0.958097 11.00000 -1.50000 H40B 2 0.574229 0.303018 1.017706 11.00000 -1.50000 H40C 2 0.577132 0.240694 0.949805 11.00000 -1.50000 AFIX 0 C41 1 0.839196 0.506381 0.857417 11.00000 0.02410 0.01490 = 0.01990 0.00329 0.00481 0.00236 C42 1 0.779511 0.609090 0.866024 11.00000 0.02828 0.01356 = 0.03685 0.00101 0.01395 0.00326 AFIX 23 H42A 2 0.720330 0.603990 0.835641 11.00000 -1.20000 H42B 2 0.766984 0.611795 0.911691 11.00000 -1.20000 AFIX 0 C43 1 0.828913 0.711757 0.851526 11.00000 0.04545 0.01966 = 0.05251 0.00431 0.02584 0.00398 AFIX 13 H43 2 0.789650 0.776222 0.857094 11.00000 -1.20000 AFIX 0 C44 1 0.930360 0.519121 0.905494 11.00000 0.02254 0.02672 = 0.04714 0.01022 0.00250 -0.01094 AFIX 23 H44A 2 0.970387 0.455875 0.901156 11.00000 -1.20000 H44B 2 0.918701 0.521239 0.951390 11.00000 -1.20000 AFIX 0 C45 1 0.906360 0.611808 0.772064 11.00000 0.06608 0.03235 = 0.02886 -0.00030 0.03062 -0.00855 AFIX 13 H45 2 0.918123 0.610517 0.725690 11.00000 -1.20000 AFIX 0 C46 1 0.996492 0.621272 0.818971 11.00000 0.05167 0.02082 = 0.07816 0.00097 0.04772 -0.00477 AFIX 23 H46A 2 1.028912 0.688191 0.809000 11.00000 -1.20000 H46B 2 1.035589 0.557620 0.813550 11.00000 -1.20000 AFIX 0 C47 1 0.978270 0.625841 0.889887 11.00000 0.03490 0.03582 = 0.04780 0.00899 0.00622 -0.01604 AFIX 13 H47 2 1.037587 0.633414 0.920879 11.00000 -1.20000 AFIX 0 C48 1 0.917947 0.723303 0.897581 11.00000 0.05622 0.02549 = 0.03765 -0.00944 0.02492 -0.01754 AFIX 23 H48A 2 0.906916 0.727531 0.943581 11.00000 -1.20000 H48B 2 0.948811 0.791367 0.887599 11.00000 -1.20000 AFIX 0 C49 1 0.857789 0.504705 0.786297 11.00000 0.05611 0.02650 = 0.03235 -0.00900 0.02653 -0.01291 AFIX 23 H49A 2 0.799433 0.497443 0.755176 11.00000 -1.20000 H49B 2 0.896782 0.441328 0.780090 11.00000 -1.20000 AFIX 0 C50 1 0.844738 0.708203 0.780693 11.00000 0.05673 0.02890 = 0.04457 0.01595 0.01022 -0.00729 AFIX 23 H50A 2 0.873802 0.776974 0.769773 11.00000 -1.20000 H50B 2 0.785593 0.700484 0.750527 11.00000 -1.20000 AFIX 0 C51 1 0.821572 0.249324 0.869295 11.00000 0.02609 0.01104 = 0.02414 -0.00142 0.00376 0.00306 C52 1 0.883944 0.039644 0.930544 11.00000 0.11181 0.02864 = 0.04150 0.00440 0.00727 0.02990 AFIX 23 H52A 2 0.879406 0.056580 0.976876 11.00000 -1.20000 H52B 2 0.906888 -0.035991 0.928859 11.00000 -1.20000 AFIX 0 C53 1 0.863415 0.103867 0.793095 11.00000 0.08068 0.02182 = 0.03025 -0.00210 0.01178 0.02193 AFIX 13 H53 2 0.868439 0.087090 0.746329 11.00000 -1.20000 AFIX 0 C54 1 0.796685 0.027261 0.816152 11.00000 0.06289 0.01612 = 0.07695 -0.01717 -0.01668 0.00511 AFIX 23 H54A 2 0.816274 -0.049011 0.810940 11.00000 -1.20000 H54B 2 0.735649 0.037069 0.788740 11.00000 -1.20000 AFIX 0 C55 1 0.790653 0.048481 0.888216 11.00000 0.07140 0.01920 = 0.07351 0.00567 0.03263 0.00353 AFIX 13 H55 2 0.747430 -0.004263 0.903612 11.00000 -1.20000 AFIX 0 C56 1 0.828968 0.224058 0.798363 11.00000 0.07149 0.01923 = 0.02984 -0.00218 0.00888 0.01313 AFIX 23 H56A 2 0.872207 0.275457 0.782923 11.00000 -1.20000 H56B 2 0.768516 0.233075 0.770015 11.00000 -1.20000 AFIX 0 C57 1 0.948651 0.116041 0.907310 11.00000 0.05241 0.03856 = 0.05950 -0.01594 -0.02214 0.03244 AFIX 13 H57 2 1.010174 0.107208 0.935358 11.00000 -1.20000 AFIX 0 C58 1 0.915939 0.235803 0.912959 11.00000 0.03594 0.02905 = 0.04552 -0.01224 -0.01007 0.01399 AFIX 23 H58A 2 0.911800 0.252674 0.959368 11.00000 -1.20000 H58B 2 0.960196 0.286829 0.898415 11.00000 -1.20000 AFIX 0 C59 1 0.756252 0.168647 0.894113 11.00000 0.04485 0.01959 = 0.07266 -0.00026 0.02153 -0.00652 AFIX 23 H59A 2 0.694284 0.176699 0.867800 11.00000 -1.20000 H59B 2 0.752664 0.184884 0.940692 11.00000 -1.20000 AFIX 0 C60 1 0.956358 0.092897 0.836455 11.00000 0.05391 0.03309 = 0.07177 -0.01274 0.02098 0.01456 AFIX 23 H60A 2 0.980129 0.018091 0.832677 11.00000 -1.20000 H60B 2 0.999722 0.144889 0.821693 11.00000 -1.20000 AFIX 0 C61 1 0.852705 0.407937 1.075974 11.00000 0.02753 0.04562 = 0.02507 0.00282 -0.00484 -0.00711 AFIX 2 H61A 2 0.879263 0.476749 1.075943 11.00000 -1.20000 H61B 2 0.895499 0.338466 1.089836 11.00000 -1.20000 AFIX 0 C62 1 0.767920 0.409488 1.097556 11.00000 0.04894 0.04305 = 0.01826 -0.00327 0.00364 0.00492 AFIX 2 H62 2 0.739632 0.481396 1.114046 11.00000 -1.20000 AFIX 0 C63 1 0.727109 0.307729 1.120486 11.00000 0.03628 0.05551 = 0.02805 0.00970 0.00695 -0.00300 C64 1 0.736251 0.117866 1.128162 11.00000 0.12443 0.04648 = 0.08625 0.02182 0.00120 -0.03155 AFIX 137 H64A 2 0.761186 0.104753 1.174707 11.00000 -1.50000 H64B 2 0.753681 0.057737 1.101479 11.00000 -1.50000 H64C 2 0.669488 0.122384 1.122386 11.00000 -1.50000 AFIX 0 C65 1 0.574553 0.159350 0.384865 11.00000 0.09463 0.12699 = 0.09052 -0.00515 0.02893 0.05462 AFIX 23 H65A 2 0.513836 0.194959 0.377794 11.00000 -1.20000 H65B 2 0.614925 0.201082 0.419364 11.00000 -1.20000 AFIX 0 C66 1 0.525548 0.804507 0.811611 11.00000 0.07215 0.19724 = 0.06396 -0.02368 0.03260 -0.03198 AFIX 23 H66A 2 0.499261 0.730280 0.811816 11.00000 -1.20000 H66B 2 0.474235 0.856510 0.800381 11.00000 -1.20000 AFIX 0 AU1 3 0.743139 0.607338 0.478596 11.00000 0.02373 0.02070 = 0.02357 0.00082 0.00924 0.00014 AU2 3 0.748888 0.403330 0.991495 11.00000 0.02138 0.02106 = 0.02380 0.00011 0.00685 -0.00210 F1 4 0.804905 0.689892 0.021490 11.00000 0.12971 0.15453 = 0.05959 -0.04398 0.05291 -0.00182 F2 4 0.866435 0.855424 0.102098 11.00000 0.05991 0.11630 = 0.13373 -0.00669 0.02433 -0.04370 F3 4 0.716658 0.851343 0.150515 11.00000 0.06141 0.06885 = 0.06823 -0.01609 0.01276 0.02062 F4 4 0.653294 0.691117 0.070414 11.00000 0.04825 0.07353 = 0.14770 -0.03596 0.00647 -0.02110 F5 4 0.703814 0.878199 0.024937 11.00000 0.17422 0.11964 = 0.07007 0.04478 -0.03549 0.00601 F6 4 0.810662 0.671009 0.146250 11.00000 0.08573 0.06668 = 0.05568 0.00002 0.00578 0.03328 F7 4 0.740162 0.147166 0.517210 11.00000 0.37243 0.08034 = 0.06707 -0.03136 0.01533 -0.07269 F8 4 0.812528 0.343969 0.535135 11.00000 0.11394 0.07362 = 0.05446 0.01149 0.04300 -0.03262 F9 4 0.771212 0.351429 0.650802 11.00000 0.21438 0.06191 = 0.05218 -0.00779 0.06445 -0.01159 F10 4 0.690198 0.158077 0.633093 11.00000 0.04735 0.06047 = 0.13209 0.04812 0.03471 -0.00625 F11 4 0.644993 0.316022 0.547407 11.00000 0.05115 0.14568 = 0.26529 0.14292 -0.02429 -0.01084 F12 4 0.859915 0.180510 0.619987 11.00000 0.04711 0.09636 = 0.16479 0.05030 0.02562 0.01284 N1 5 0.598554 0.598053 0.420559 11.00000 0.02253 0.03653 = 0.03914 0.00551 0.01485 -0.00253 N2 5 0.599856 0.404057 0.944539 11.00000 0.01986 0.04965 = 0.04148 -0.00460 0.00930 -0.00267 O1 6 0.763485 0.803765 0.591778 11.00000 0.04337 0.03889 = 0.08874 -0.01379 0.02515 -0.00227 O2 6 0.635273 0.732849 0.614270 11.00000 0.05896 0.08761 = 0.09244 -0.04378 0.05392 -0.02044 O3 6 0.771961 0.218460 1.107546 11.00000 0.06507 0.03498 = 0.06371 0.01081 0.01412 -0.00980 O4 6 0.663046 0.309683 1.148635 11.00000 0.05524 0.11356 = 0.06658 0.02672 0.03477 -0.00459 P1 7 0.784876 0.616654 0.374936 11.00000 0.01448 0.01667 = 0.01831 0.00141 0.00275 -0.00009 P2 7 0.776111 0.387803 0.883737 11.00000 0.01761 0.01369 = 0.02045 0.00002 0.00244 -0.00070 SB1 8 0.760444 0.775030 0.083643 11.00000 0.03391 0.04942 = 0.03190 -0.00311 0.00844 -0.00383 SB2 8 0.752105 0.249438 0.583746 11.00000 0.03849 0.03685 = 0.03605 0.00608 0.00636 -0.01075 CL1 9 0.563062 0.026303 0.413515 11.00000 0.09587 0.08674 = 0.07299 -0.01469 0.02559 -0.02159 CL2 9 0.618491 0.166359 0.312672 11.00000 0.05518 0.09790 = 0.10398 0.02578 0.01783 0.01297 CL3 9 0.592526 0.810751 0.751877 11.00000 0.06389 0.14129 = 0.07467 -0.01315 0.03060 -0.00830 CL4 9 0.583446 0.834184 0.889909 11.00000 0.08092 0.26255 = 0.06453 -0.03704 0.01630 -0.04374 HKLF 4 REM ATP_a.res in P2(1) REM R1 = 0.0192 for 12761 Fo > 4sig(Fo) and 0.0197 for all 12926 data REM 872 parameters refined using 2 restraints END WGHT 0.0223 5.8620 REM Highest difference peak 0.842, deepest hole -0.644, 1-sigma level 0.071 Q1 1 0.8025 0.4062 0.9906 11.00000 0.05 0.84 Q2 1 0.7395 0.8293 0.0605 11.00000 0.05 0.78 Q3 1 0.8035 0.6073 0.4954 11.00000 0.05 0.76 Q4 1 0.6178 0.4208 0.8108 11.00000 0.05 0.71 Q5 1 0.6205 0.5973 0.3106 11.00000 0.05 0.71 Q6 1 0.7362 0.7859 0.0445 11.00000 0.05 0.66 Q7 1 0.7372 0.1945 0.5658 11.00000 0.05 0.65 Q8 1 0.7214 0.7342 0.0887 11.00000 0.05 0.55 Q9 1 0.7357 0.2321 0.5474 11.00000 0.05 0.53 Q10 1 0.7983 0.2598 0.5892 11.00000 0.05 0.51 Q11 1 0.8010 0.7643 0.0849 11.00000 0.05 0.50 Q12 1 0.7139 0.3994 0.9549 11.00000 0.05 0.49 Q13 1 0.7218 0.2826 0.5976 11.00000 0.05 0.48 Q14 1 0.7118 0.4325 0.9623 11.00000 0.05 0.45 Q15 1 0.7139 0.5489 0.4719 11.00000 0.05 0.40 Q16 1 0.6806 0.3947 0.8245 11.00000 0.05 0.39 Q17 1 0.6940 0.6163 0.4359 11.00000 0.05 0.38 Q18 1 0.6782 0.1779 0.5261 11.00000 0.05 0.35 Q19 1 0.8447 0.2555 0.6490 11.00000 0.05 0.34 Q20 1 0.8208 0.1509 0.5516 11.00000 0.05 0.33 ; _shelx_res_checksum 66435 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -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 C1 C 0.6720(4) 0.6088(6) 0.3205(3) 0.0246(12) Uani 1 1 d . . C2 C 0.6649(4) 0.6137(6) 0.2525(3) 0.0296(13) Uani 1 1 d . . H2 H 0.7185 0.6196 0.2333 0.036 Uiso 1 1 calc R U C3 C 0.5801(5) 0.6098(8) 0.2123(4) 0.0456(18) Uani 1 1 d . . H3 H 0.575 0.6143 0.1658 0.055 Uiso 1 1 calc R U C4 C 0.5023(5) 0.5993(10) 0.2414(4) 0.058(2) Uani 1 1 d . . H4 H 0.4441 0.5931 0.2142 0.069 Uiso 1 1 calc R U C5 C 0.5083(5) 0.5977(8) 0.3079(4) 0.0465(18) Uani 1 1 d . . H5 H 0.4545 0.5925 0.3268 0.056 Uiso 1 1 calc R U C6 C 0.5950(4) 0.6040(7) 0.3489(3) 0.0318(14) Uani 1 1 d . . C7 C 0.5467(6) 0.6921(9) 0.4436(5) 0.060(3) Uani 1 1 d . . H7A H 0.5748 0.761 0.4335 0.09 Uiso 1 1 calc R U H7B H 0.5485 0.6864 0.4913 0.09 Uiso 1 1 calc R U H7C H 0.4831 0.6899 0.421 0.09 Uiso 1 1 calc R U C8 C 0.5612(6) 0.4934(9) 0.4406(5) 0.055(2) Uani 1 1 d . . H8A H 0.4965 0.4876 0.4207 0.083 Uiso 1 1 calc R U H8B H 0.5671 0.4911 0.4887 0.083 Uiso 1 1 calc R U H8C H 0.5951 0.4325 0.4256 0.083 Uiso 1 1 calc R U C9 C 0.8334(4) 0.7551(5) 0.3633(3) 0.0206(13) Uani 1 1 d . . C10 C 0.7598(6) 0.8366(7) 0.3767(5) 0.042(2) Uani 1 1 d . . H10A H 0.7461 0.8249 0.4215 0.051 Uiso 1 1 calc R U H10B H 0.703 0.8251 0.3446 0.051 Uiso 1 1 calc R U C11 C 0.7950(6) 0.9547(7) 0.3705(5) 0.052(2) Uani 1 1 d . . H11 H 0.7464 1.0069 0.3785 0.062 Uiso 1 1 calc R U C12 C 0.9188(5) 0.7751(6) 0.4157(3) 0.0309(15) Uani 1 1 d . . H12A H 0.9041 0.7625 0.4601 0.037 Uiso 1 1 calc R U H12B H 0.9677 0.7235 0.409 0.037 Uiso 1 1 calc R U C13 C 0.8900(6) 0.8927(8) 0.2901(3) 0.047(2) Uani 1 1 d . . H13 H 0.905 0.9059 0.2452 0.057 Uiso 1 1 calc R U C14 C 0.9757(5) 0.9119(8) 0.3424(4) 0.0466(18) Uani 1 1 d . . H14A H 1.0248 0.8613 0.3348 0.056 Uiso 1 1 calc R U H14B H 0.9977 0.9876 0.3391 0.056 Uiso 1 1 calc R U C15 C 0.9521(5) 0.8927(7) 0.4104(3) 0.0374(17) Uani 1 1 d . . H15 H 1.008 0.9047 0.4444 0.045 Uiso 1 1 calc R U C16 C 0.8783(6) 0.9722(6) 0.4224(4) 0.050(2) Uani 1 1 d . . H16A H 0.8628 0.96 0.4667 0.059 Uiso 1 1 calc R U H16B H 0.9005 1.0481 0.4202 0.059 Uiso 1 1 calc R U C17 C 0.8574(6) 0.7757(6) 0.2946(3) 0.0388(18) Uani 1 1 d . . H17A H 0.9061 0.7246 0.2868 0.047 Uiso 1 1 calc R U H17B H 0.803 0.7627 0.2605 0.047 Uiso 1 1 calc R U C18 C 0.8144(7) 0.9727(7) 0.3025(4) 0.059(3) Uani 1 1 d . . H18A H 0.8346 1.0489 0.2978 0.071 Uiso 1 1 calc R U H18B H 0.7583 0.9602 0.2697 0.071 Uiso 1 1 calc R U C19 C 0.8519(4) 0.4955(5) 0.3559(3) 0.0178(13) Uani 1 1 d . . C20 C 0.9386(5) 0.2905(6) 0.4093(3) 0.0293(16) Uani 1 1 d . . H20A H 0.9266 0.2939 0.4551 0.035 Uiso 1 1 calc R U H20B H 0.9725 0.2223 0.4043 0.035 Uiso 1 1 calc R U C21 C 0.9234(6) 0.3820(6) 0.2764(4) 0.040(2) Uani 1 1 d . . H21 H 0.936 0.3773 0.2303 0.048 Uiso 1 1 calc R U C22 C 0.8670(6) 0.2833(6) 0.2906(4) 0.0343(17) Uani 1 1 d . . H22A H 0.8086 0.2817 0.2592 0.041 Uiso 1 1 calc R U H22B H 0.9008 0.2153 0.2851 0.041 Uiso 1 1 calc R U C23 C 0.8478(5) 0.2903(5) 0.3610(3) 0.0274(15) Uani 1 1 d . . H23 H 0.8104 0.226 0.3701 0.033 Uiso 1 1 calc R U C24 C 0.8708(6) 0.4871(6) 0.2846(3) 0.0335(17) Uani 1 1 d . . H24A H 0.8122 0.4871 0.2533 0.04 Uiso 1 1 calc R U H24B H 0.9069 0.551 0.2746 0.04 Uiso 1 1 calc R U C25 C 0.9952(4) 0.3885(6) 0.3956(3) 0.0302(15) Uani 1 1 d . . H25 H 1.0547 0.388 0.4268 0.036 Uiso 1 1 calc R U C26 C 0.9444(4) 0.4938(6) 0.4042(4) 0.0284(15) Uani 1 1 d . . H26A H 0.982 0.5571 0.3953 0.034 Uiso 1 1 calc R U H26B H 0.9333 0.4994 0.4501 0.034 Uiso 1 1 calc R U C27 C 0.7954(4) 0.3960(6) 0.3695(3) 0.0239(12) Uani 1 1 d . . H27A H 0.7364 0.3959 0.3387 0.029 Uiso 1 1 calc R U H27B H 0.7824 0.4 0.415 0.029 Uiso 1 1 calc R U C28 C 1.0134(5) 0.3815(6) 0.3247(4) 0.043(2) Uani 1 1 d . . H28A H 1.0512 0.4443 0.3155 0.051 Uiso 1 1 calc R U H28B H 1.0475 0.3137 0.319 0.051 Uiso 1 1 calc R U C29 C 0.8361(5) 0.6050(8) 0.5686(3) 0.0338(14) Uani 1 1 d D . H29A H 0.873(5) 0.673(7) 0.566(4) 0.041 Uiso 1 1 d . U H29B H 0.865(5) 0.524(6) 0.577(4) 0.041 Uiso 1 1 d D U C30 C 0.7476(5) 0.6139(8) 0.5837(3) 0.0352(16) Uani 1 1 d . . H30 H 0.709(5) 0.552(7) 0.599(4) 0.042 Uiso 1 1 d . U C31 C 0.7093(6) 0.7211(8) 0.5984(4) 0.048(2) Uani 1 1 d . . C32 C 0.7304(7) 0.9110(9) 0.6050(7) 0.078(3) Uani 1 1 d . . H32A H 0.6878 0.9368 0.5664 0.117 Uiso 1 1 calc R U H32B H 0.782 0.9616 0.6146 0.117 Uiso 1 1 calc R U H32C H 0.6988 0.9073 0.6431 0.117 Uiso 1 1 calc R U C33 C 0.6571(5) 0.3929(5) 0.8359(3) 0.0285(14) Uani 1 1 d . . C34 C 0.6416(5) 0.3872(6) 0.7700(4) 0.0358(17) Uani 1 1 d . . H34 H 0.6918 0.3801 0.7473 0.043 Uiso 1 1 calc R U C35 C 0.5526(6) 0.3916(9) 0.7338(5) 0.059(2) Uani 1 1 d . . H35 H 0.5416 0.3889 0.687 0.071 Uiso 1 1 calc R U C36 C 0.4814(5) 0.3999(10) 0.7688(5) 0.065(3) Uani 1 1 d . . H36 H 0.4204 0.4034 0.7457 0.078 Uiso 1 1 calc R U C37 C 0.4974(5) 0.4031(8) 0.8372(4) 0.0519(19) Uani 1 1 d . . H37 H 0.4473 0.4062 0.8603 0.062 Uiso 1 1 calc R U C38 C 0.5862(4) 0.4019(7) 0.8720(4) 0.0338(14) Uani 1 1 d . . C39 C 0.5617(6) 0.5067(9) 0.9674(5) 0.066(3) Uani 1 1 d . . H39A H 0.5862 0.5694 0.9465 0.1 Uiso 1 1 calc R U H39B H 0.5788 0.5126 1.0154 0.1 Uiso 1 1 calc R U H39C H 0.4949 0.5058 0.9553 0.1 Uiso 1 1 calc R U C40 C 0.5566(6) 0.3069(10) 0.9697(5) 0.061(3) Uani 1 1 d . . H40A H 0.49 0.3129 0.9581 0.091 Uiso 1 1 calc R U H40B H 0.5742 0.303 1.0177 0.091 Uiso 1 1 calc R U H40C H 0.5771 0.2407 0.9498 0.091 Uiso 1 1 calc R U C41 C 0.8392(5) 0.5064(5) 0.8574(3) 0.0195(13) Uani 1 1 d . . C42 C 0.7795(4) 0.6091(6) 0.8660(3) 0.0252(12) Uani 1 1 d . . H42A H 0.7203 0.604 0.8356 0.03 Uiso 1 1 calc R U H42B H 0.767 0.6118 0.9117 0.03 Uiso 1 1 calc R U C43 C 0.8289(6) 0.7118(6) 0.8515(4) 0.0372(18) Uani 1 1 d . . H43 H 0.7897 0.7762 0.8571 0.045 Uiso 1 1 calc R U C44 C 0.9304(5) 0.5191(6) 0.9055(4) 0.0325(17) Uani 1 1 d . . H44A H 0.9704 0.4559 0.9012 0.039 Uiso 1 1 calc R U H44B H 0.9187 0.5212 0.9514 0.039 Uiso 1 1 calc R U C45 C 0.9064(6) 0.6118(7) 0.7721(3) 0.0398(17) Uani 1 1 d . . H45 H 0.9181 0.6105 0.7257 0.048 Uiso 1 1 calc R U C46 C 0.9965(6) 0.6213(7) 0.8190(4) 0.046(2) Uani 1 1 d . . H46A H 1.0289 0.6882 0.809 0.055 Uiso 1 1 calc R U H46B H 1.0356 0.5576 0.8135 0.055 Uiso 1 1 calc R U C47 C 0.9783(5) 0.6258(7) 0.8899(4) 0.0396(19) Uani 1 1 d . . H47 H 1.0376 0.6334 0.9209 0.048 Uiso 1 1 calc R U C48 C 0.9179(6) 0.7233(6) 0.8976(4) 0.0378(19) Uani 1 1 d . . H48A H 0.9069 0.7275 0.9436 0.045 Uiso 1 1 calc R U H48B H 0.9488 0.7914 0.8876 0.045 Uiso 1 1 calc R U C49 C 0.8578(6) 0.5047(6) 0.7863(4) 0.0361(18) Uani 1 1 d . . H49A H 0.7994 0.4974 0.7552 0.043 Uiso 1 1 calc R U H49B H 0.8968 0.4413 0.7801 0.043 Uiso 1 1 calc R U C50 C 0.8447(6) 0.7082(7) 0.7807(4) 0.043(2) Uani 1 1 d . . H50A H 0.8738 0.777 0.7698 0.052 Uiso 1 1 calc R U H50B H 0.7856 0.7005 0.7505 0.052 Uiso 1 1 calc R U C51 C 0.8216(4) 0.2493(5) 0.8693(3) 0.0205(12) Uani 1 1 d . . C52 C 0.8839(8) 0.0396(7) 0.9305(4) 0.061(3) Uani 1 1 d . . H52A H 0.8794 0.0566 0.9769 0.074 Uiso 1 1 calc R U H52B H 0.9069 -0.036 0.9289 0.074 Uiso 1 1 calc R U C53 C 0.8634(6) 0.1039(8) 0.7931(3) 0.0440(19) Uani 1 1 d . . H53 H 0.8684 0.0871 0.7463 0.053 Uiso 1 1 calc R U C54 C 0.7967(6) 0.0273(7) 0.8162(5) 0.055(2) Uani 1 1 d . . H54A H 0.8163 -0.049 0.8109 0.066 Uiso 1 1 calc R U H54B H 0.7356 0.0371 0.7887 0.066 Uiso 1 1 calc R U C55 C 0.7907(7) 0.0485(7) 0.8882(5) 0.052(2) Uani 1 1 d . . H55 H 0.7474 -0.0043 0.9036 0.063 Uiso 1 1 calc R U C56 C 0.8290(6) 0.2241(6) 0.7984(3) 0.0402(19) Uani 1 1 d . . H56A H 0.8722 0.2755 0.7829 0.048 Uiso 1 1 calc R U H56B H 0.7685 0.2331 0.77 0.048 Uiso 1 1 calc R U C57 C 0.9487(6) 0.1160(9) 0.9073(4) 0.054(3) Uani 1 1 d . . H57 H 1.0102 0.1072 0.9354 0.065 Uiso 1 1 calc R U C58 C 0.9159(5) 0.2358(6) 0.9130(4) 0.0388(19) Uani 1 1 d . . H58A H 0.9118 0.2527 0.9594 0.047 Uiso 1 1 calc R U H58B H 0.9602 0.2868 0.8984 0.047 Uiso 1 1 calc R U C59 C 0.7563(6) 0.1686(6) 0.8941(5) 0.044(2) Uani 1 1 d . . H59A H 0.6943 0.1767 0.8678 0.053 Uiso 1 1 calc R U H59B H 0.7527 0.1849 0.9407 0.053 Uiso 1 1 calc R U C60 C 0.9564(6) 0.0929(8) 0.8365(4) 0.052(2) Uani 1 1 d . . H60A H 0.9801 0.0181 0.8327 0.062 Uiso 1 1 calc R U H60B H 0.9997 0.1449 0.8217 0.062 Uiso 1 1 calc R U C61 C 0.8527(4) 0.4079(8) 1.0760(3) 0.0338(15) Uani 1 1 d D . H61A H 0.879(5) 0.477(7) 1.076(4) 0.041 Uiso 1 1 d . U H61B H 0.895(5) 0.338(6) 1.090(4) 0.041 Uiso 1 1 d D U C62 C 0.7679(5) 0.4095(8) 1.0976(3) 0.0370(16) Uani 1 1 d . . H62 H 0.740(5) 0.481(7) 1.114(4) 0.044 Uiso 1 1 d . U C63 C 0.7271(5) 0.3077(7) 1.1205(3) 0.0398(18) Uani 1 1 d . . C64 C 0.7363(10) 0.1179(10) 1.1282(6) 0.088(4) Uani 1 1 d . . H64A H 0.7612 0.1048 1.1747 0.132 Uiso 1 1 calc R U H64B H 0.7537 0.0577 1.1015 0.132 Uiso 1 1 calc R U H64C H 0.6695 0.1224 1.1224 0.132 Uiso 1 1 calc R U C65 C 0.5746(10) 0.1594(13) 0.3849(7) 0.103(5) Uani 1 1 d . . H65A H 0.5138 0.195 0.3778 0.123 Uiso 1 1 calc R U H65B H 0.6149 0.2011 0.4194 0.123 Uiso 1 1 calc R U C66 C 0.5255(8) 0.8045(15) 0.8116(6) 0.109(5) Uani 1 1 d . . H66A H 0.4993 0.7303 0.8118 0.13 Uiso 1 1 calc R U H66B H 0.4742 0.8565 0.8004 0.13 Uiso 1 1 calc R U Au1 Au 0.74314(2) 0.60734(2) 0.47860(2) 0.02205(6) Uani 1 1 d . . Au2 Au 0.74889(2) 0.40333(2) 0.99150(2) 0.02173(6) Uani 1 1 d . . F1 F 0.8049(6) 0.6899(8) 0.0215(3) 0.110(3) Uani 1 1 d . . F2 F 0.8664(4) 0.8554(7) 0.1021(4) 0.102(3) Uani 1 1 d . . F3 F 0.7167(4) 0.8513(5) 0.1505(3) 0.0660(15) Uani 1 1 d . . F4 F 0.6533(4) 0.6911(6) 0.0704(4) 0.091(2) Uani 1 1 d . . F5 F 0.7038(7) 0.8782(8) 0.0249(3) 0.128(3) Uani 1 1 d . . F6 F 0.8107(4) 0.6710(5) 0.1462(3) 0.0701(16) Uani 1 1 d . . F7 F 0.7402(10) 0.1472(7) 0.5172(4) 0.176(6) Uani 1 1 d . . F8 F 0.8125(5) 0.3440(5) 0.5351(3) 0.0773(18) Uani 1 1 d . . F9 F 0.7712(6) 0.3514(5) 0.6508(3) 0.105(3) Uani 1 1 d . . F10 F 0.6902(4) 0.1581(5) 0.6331(4) 0.078(2) Uani 1 1 d . . F11 F 0.6450(4) 0.3160(8) 0.5474(6) 0.160(5) Uani 1 1 d . . F12 F 0.8599(4) 0.1805(7) 0.6200(4) 0.102(3) Uani 1 1 d . . N1 N 0.5986(3) 0.5981(6) 0.4206(3) 0.0316(12) Uani 1 1 d . . N2 N 0.5999(3) 0.4041(6) 0.9445(3) 0.0365(12) Uani 1 1 d . . O1 O 0.7635(4) 0.8038(5) 0.5918(3) 0.0554(16) Uani 1 1 d . . O2 O 0.6353(4) 0.7328(6) 0.6143(4) 0.075(2) Uani 1 1 d . . O3 O 0.7720(4) 0.2185(5) 1.1075(3) 0.0542(15) Uani 1 1 d . . O4 O 0.6630(4) 0.3097(7) 1.1486(3) 0.076(2) Uani 1 1 d . . P1 P 0.78488(9) 0.61665(14) 0.37494(6) 0.0165(3) Uani 1 1 d . . P2 P 0.77611(10) 0.38780(13) 0.88374(7) 0.0173(3) Uani 1 1 d . . Sb1 Sb 0.76044(4) 0.77503(5) 0.08364(2) 0.03808(13) Uani 1 1 d . . Sb2 Sb 0.75211(4) 0.24944(4) 0.58375(2) 0.03713(12) Uani 1 1 d . . Cl1 Cl 0.5631(2) 0.0263(3) 0.41352(14) 0.0839(8) Uani 1 1 d . . Cl2 Cl 0.61849(18) 0.1664(3) 0.31267(17) 0.0852(8) Uani 1 1 d . . Cl3 Cl 0.59253(19) 0.8108(3) 0.75188(15) 0.0911(10) Uani 1 1 d . . Cl4 Cl 0.5834(3) 0.8342(5) 0.88991(17) 0.136(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 C1 0.030(3) 0.014(3) 0.029(3) 0.002(3) 0.005(2) 0.006(3) C2 0.030(3) 0.026(3) 0.031(3) 0.002(3) 0.001(2) 0.000(3) C3 0.035(4) 0.059(5) 0.036(4) 0.001(4) -0.010(3) -0.008(4) C4 0.033(4) 0.078(6) 0.052(5) 0.000(5) -0.020(3) -0.007(5) C5 0.022(3) 0.061(5) 0.055(4) 0.002(5) 0.002(3) -0.004(4) C6 0.028(3) 0.029(3) 0.036(3) 0.010(3) -0.003(3) 0.001(3) C7 0.039(5) 0.083(7) 0.062(6) 0.001(5) 0.018(4) 0.030(5) C8 0.035(4) 0.070(6) 0.060(5) 0.021(5) 0.007(4) -0.016(4) C9 0.019(3) 0.019(3) 0.023(3) 0.003(2) 0.000(2) -0.004(2) C10 0.035(4) 0.021(4) 0.071(6) 0.011(4) 0.009(4) -0.001(3) C11 0.057(5) 0.010(3) 0.088(7) 0.009(4) 0.015(5) 0.011(3) C12 0.034(4) 0.022(4) 0.032(3) 0.006(3) -0.008(3) -0.011(3) C13 0.081(6) 0.032(4) 0.029(3) 0.009(3) 0.006(3) -0.021(4) C14 0.048(4) 0.033(4) 0.060(5) 0.009(4) 0.011(3) -0.021(4) C15 0.044(4) 0.022(4) 0.040(4) 0.006(3) -0.011(3) -0.016(4) C16 0.082(6) 0.019(4) 0.048(5) -0.004(3) 0.011(4) -0.019(4) C17 0.059(5) 0.032(4) 0.025(3) 0.002(3) 0.007(3) -0.024(3) C18 0.076(6) 0.025(4) 0.062(5) 0.022(4) -0.027(5) -0.018(4) C19 0.019(3) 0.013(3) 0.021(3) 0.003(2) 0.003(2) 0.003(2) C20 0.035(4) 0.023(4) 0.031(3) 0.004(3) 0.010(3) 0.013(3) C21 0.062(5) 0.034(5) 0.030(4) 0.006(3) 0.025(3) 0.019(4) C22 0.051(4) 0.019(3) 0.033(4) -0.005(3) 0.006(3) 0.006(3) C23 0.038(4) 0.009(3) 0.038(4) 0.000(2) 0.014(3) -0.001(3) C24 0.057(5) 0.023(4) 0.025(3) 0.004(3) 0.020(3) 0.009(3) C25 0.019(3) 0.026(4) 0.045(4) -0.005(3) 0.005(3) 0.005(3) C26 0.017(3) 0.028(4) 0.038(4) -0.006(3) 0.001(3) 0.002(3) C27 0.022(3) 0.022(3) 0.027(3) 0.004(3) 0.004(2) 0.001(3) C28 0.041(4) 0.031(5) 0.064(5) 0.003(3) 0.033(4) 0.007(3) C29 0.037(4) 0.041(4) 0.022(3) -0.002(3) 0.000(3) 0.008(4) C30 0.047(4) 0.037(4) 0.025(3) -0.004(3) 0.015(3) -0.002(4) C31 0.049(5) 0.060(5) 0.039(4) -0.014(4) 0.019(4) -0.010(4) C32 0.056(6) 0.034(5) 0.149(10) -0.011(7) 0.031(6) 0.002(5) C33 0.039(3) 0.009(3) 0.042(3) -0.006(3) 0.021(3) -0.010(3) C34 0.028(3) 0.026(4) 0.045(4) 0.004(3) -0.017(3) 0.000(3) C35 0.048(5) 0.060(6) 0.055(5) -0.004(5) -0.026(4) 0.007(5) C36 0.030(4) 0.080(6) 0.074(6) 0.000(6) -0.026(4) 0.007(5) C37 0.025(3) 0.060(5) 0.066(5) 0.000(5) -0.004(3) 0.003(4) C38 0.018(3) 0.028(3) 0.054(4) -0.013(4) 0.002(3) -0.001(3) C39 0.034(4) 0.088(8) 0.074(6) -0.036(6) 0.000(4) 0.028(5) C40 0.030(4) 0.091(7) 0.063(6) 0.007(5) 0.016(4) -0.025(4) C41 0.024(3) 0.015(3) 0.020(3) 0.003(2) 0.005(2) 0.002(2) C42 0.028(3) 0.014(3) 0.037(3) 0.001(3) 0.014(2) 0.003(3) C43 0.045(4) 0.020(4) 0.053(5) 0.004(3) 0.026(4) 0.004(3) C44 0.023(3) 0.027(4) 0.047(4) 0.010(3) 0.002(3) -0.011(3) C45 0.066(5) 0.032(4) 0.029(3) 0.000(3) 0.031(3) -0.009(4) C46 0.052(4) 0.021(4) 0.078(5) 0.001(4) 0.048(4) -0.005(3) C47 0.035(4) 0.036(5) 0.048(4) 0.009(3) 0.006(3) -0.016(3) C48 0.056(5) 0.025(4) 0.038(4) -0.009(3) 0.025(4) -0.018(3) C49 0.056(5) 0.027(4) 0.032(4) -0.009(3) 0.027(3) -0.013(3) C50 0.057(5) 0.029(4) 0.045(5) 0.016(3) 0.010(4) -0.007(4) C51 0.026(3) 0.011(3) 0.024(3) -0.001(2) 0.004(2) 0.003(2) C52 0.112(8) 0.029(5) 0.042(5) 0.004(3) 0.007(5) 0.030(5) C53 0.081(6) 0.022(3) 0.030(3) -0.002(3) 0.012(3) 0.022(4) C54 0.063(5) 0.016(4) 0.077(6) -0.017(4) -0.017(5) 0.005(4) C55 0.071(6) 0.019(4) 0.074(6) 0.006(4) 0.033(5) 0.004(4) C56 0.071(5) 0.019(4) 0.030(4) -0.002(3) 0.009(3) 0.013(3) C57 0.052(5) 0.039(5) 0.060(5) -0.016(4) -0.022(4) 0.032(5) C58 0.036(4) 0.029(4) 0.046(4) -0.012(3) -0.010(3) 0.014(3) C59 0.045(5) 0.020(4) 0.073(6) 0.000(4) 0.022(4) -0.007(3) C60 0.054(5) 0.033(5) 0.072(5) -0.013(4) 0.021(4) 0.015(4) C61 0.028(3) 0.046(4) 0.025(3) 0.003(4) -0.005(2) -0.007(4) C62 0.049(4) 0.043(4) 0.018(3) -0.003(3) 0.004(3) 0.005(4) C63 0.036(4) 0.056(5) 0.028(4) 0.010(3) 0.007(3) -0.003(4) C64 0.124(10) 0.046(7) 0.086(7) 0.022(6) 0.001(7) -0.032(7) C65 0.095(9) 0.127(12) 0.091(9) -0.005(8) 0.029(7) 0.055(9) C66 0.072(7) 0.197(16) 0.064(7) -0.024(8) 0.033(6) -0.032(9) Au1 0.02373(11) 0.02070(12) 0.02357(12) 0.00082(9) 0.00924(8) 0.00014(10) Au2 0.02138(11) 0.02106(11) 0.02380(11) 0.00011(10) 0.00685(8) -0.00210(9) F1 0.130(6) 0.155(7) 0.060(4) -0.044(4) 0.053(4) -0.002(6) F2 0.060(4) 0.116(6) 0.134(6) -0.007(5) 0.024(4) -0.044(4) F3 0.061(3) 0.069(4) 0.068(3) -0.016(3) 0.013(3) 0.021(3) F4 0.048(3) 0.074(4) 0.148(6) -0.036(4) 0.006(4) -0.021(3) F5 0.174(8) 0.120(7) 0.070(4) 0.045(4) -0.035(5) 0.006(6) F6 0.086(4) 0.067(4) 0.056(3) 0.000(3) 0.006(3) 0.033(3) F7 0.372(18) 0.080(6) 0.067(5) -0.031(4) 0.015(7) -0.073(8) F8 0.114(5) 0.074(4) 0.054(3) 0.011(3) 0.043(3) -0.033(4) F9 0.214(9) 0.062(4) 0.052(3) -0.008(3) 0.064(5) -0.012(5) F10 0.047(3) 0.060(3) 0.132(5) 0.048(4) 0.035(3) -0.006(3) F11 0.051(4) 0.146(8) 0.265(12) 0.143(9) -0.024(5) -0.011(4) F12 0.047(3) 0.096(5) 0.165(7) 0.050(5) 0.026(4) 0.013(3) N1 0.023(3) 0.037(3) 0.039(3) 0.006(3) 0.015(2) -0.003(3) N2 0.020(3) 0.050(3) 0.041(3) -0.005(3) 0.009(2) -0.003(3) O1 0.043(3) 0.039(3) 0.089(5) -0.014(3) 0.025(3) -0.002(3) O2 0.059(4) 0.088(5) 0.092(5) -0.044(4) 0.054(4) -0.020(4) O3 0.065(4) 0.035(3) 0.064(4) 0.011(3) 0.014(3) -0.010(3) O4 0.055(4) 0.114(6) 0.067(4) 0.027(4) 0.035(3) -0.005(4) P1 0.0145(6) 0.0167(8) 0.0183(6) 0.0014(6) 0.0028(5) -0.0001(6) P2 0.0176(7) 0.0137(8) 0.0204(7) 0.0000(6) 0.0024(5) -0.0007(6) Sb1 0.0339(3) 0.0494(3) 0.0319(2) -0.0031(2) 0.0084(2) -0.0038(2) Sb2 0.0385(3) 0.0368(3) 0.0361(3) 0.0061(2) 0.0064(2) -0.0108(2) Cl1 0.096(2) 0.0867(19) 0.0730(17) -0.0147(14) 0.0256(15) -0.0216(16) Cl2 0.0552(14) 0.098(2) 0.104(2) 0.0258(17) 0.0178(14) 0.0130(14) Cl3 0.0639(16) 0.141(3) 0.0747(18) -0.0132(18) 0.0306(14) -0.0083(17) Cl4 0.081(2) 0.263(6) 0.0645(18) -0.037(3) 0.0163(16) -0.044(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 0 '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' F F 0.0171 0.0103 '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 0.006 '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' Sb Sb -0.5866 1.5461 '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 C6 C1 C2 120.4(6) C6 C1 P1 118.6(4) C2 C1 P1 120.9(5) C3 C2 C1 120.4(6) C3 C2 H2 119.8 C1 C2 H2 119.8 C2 C3 C4 118.8(7) C2 C3 H3 120.6 C4 C3 H3 120.6 C5 C4 C3 121.2(6) C5 C4 H4 119.4 C3 C4 H4 119.4 C4 C5 C6 119.8(7) C4 C5 H5 120.1 C6 C5 H5 120.1 C1 C6 C5 119.2(6) C1 C6 N1 122.7(5) C5 C6 N1 118.0(6) N1 C7 H7A 109.5 N1 C7 H7B 109.5 H7A C7 H7B 109.5 N1 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 N1 C8 H8A 109.5 N1 C8 H8B 109.5 H8A C8 H8B 109.5 N1 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 C17 C9 C12 108.9(5) C17 C9 C10 110.0(6) C12 C9 C10 107.3(6) C17 C9 P1 114.9(5) C12 C9 P1 110.1(4) C10 C9 P1 105.4(4) C9 C10 C11 109.4(6) C9 C10 H10A 109.8 C11 C10 H10A 109.8 C9 C10 H10B 109.8 C11 C10 H10B 109.8 H10A C10 H10B 108.3 C18 C11 C16 112.2(8) C18 C11 C10 109.7(8) C16 C11 C10 108.8(7) C18 C11 H11 108.7 C16 C11 H11 108.7 C10 C11 H11 108.7 C15 C12 C9 109.8(5) C15 C12 H12A 109.7 C9 C12 H12A 109.7 C15 C12 H12B 109.7 C9 C12 H12B 109.7 H12A C12 H12B 108.2 C17 C13 C14 109.6(7) C17 C13 C18 109.9(7) C14 C13 C18 109.0(7) C17 C13 H13 109.5 C14 C13 H13 109.5 C18 C13 H13 109.5 C15 C14 C13 109.2(6) C15 C14 H14A 109.8 C13 C14 H14A 109.8 C15 C14 H14B 109.8 C13 C14 H14B 109.8 H14A C14 H14B 108.3 C16 C15 C14 109.7(7) C16 C15 C12 109.9(6) C14 C15 C12 109.8(7) C16 C15 H15 109.1 C14 C15 H15 109.1 C12 C15 H15 109.1 C11 C16 C15 108.8(6) C11 C16 H16A 109.9 C15 C16 H16A 109.9 C11 C16 H16B 109.9 C15 C16 H16B 109.9 H16A C16 H16B 108.3 C13 C17 C9 109.8(6) C13 C17 H17A 109.7 C9 C17 H17A 109.7 C13 C17 H17B 109.7 C9 C17 H17B 109.7 H17A C17 H17B 108.2 C11 C18 C13 108.8(6) C11 C18 H18A 109.9 C13 C18 H18A 109.9 C11 C18 H18B 109.9 C13 C18 H18B 109.9 H18A C18 H18B 108.3 C27 C19 C24 108.4(5) C27 C19 C26 108.9(5) C24 C19 C26 108.9(6) C27 C19 P1 105.4(4) C24 C19 P1 116.3(5) C26 C19 P1 108.8(4) C25 C20 C23 109.5(6) C25 C20 H20A 109.8 C23 C20 H20A 109.8 C25 C20 H20B 109.8 C23 C20 H20B 109.8 H20A C20 H20B 108.2 C28 C21 C22 108.8(6) C28 C21 C24 109.9(7) C22 C21 C24 109.7(6) C28 C21 H21 109.5 C22 C21 H21 109.5 C24 C21 H21 109.5 C23 C22 C21 109.6(6) C23 C22 H22A 109.8 C21 C22 H22A 109.8 C23 C22 H22B 109.8 C21 C22 H22B 109.8 H22A C22 H22B 108.2 C22 C23 C20 109.3(6) C22 C23 C27 109.7(6) C20 C23 C27 109.3(6) C22 C23 H23 109.5 C20 C23 H23 109.5 C27 C23 H23 109.5 C21 C24 C19 109.8(6) C21 C24 H24A 109.7 C19 C24 H24A 109.7 C21 C24 H24B 109.7 C19 C24 H24B 109.7 H24A C24 H24B 108.2 C26 C25 C20 110.4(5) C26 C25 C28 109.3(6) C20 C25 C28 109.1(6) C26 C25 H25 109.4 C20 C25 H25 109.4 C28 C25 H25 109.4 C25 C26 C19 109.8(5) C25 C26 H26A 109.7 C19 C26 H26A 109.7 C25 C26 H26B 109.7 C19 C26 H26B 109.7 H26A C26 H26B 108.2 C19 C27 C23 110.2(5) C19 C27 H27A 109.6 C23 C27 H27A 109.6 C19 C27 H27B 109.6 C23 C27 H27B 109.6 H27A C27 H27B 108.1 C21 C28 C25 110.1(6) C21 C28 H28A 109.6 C25 C28 H28A 109.6 C21 C28 H28B 109.6 C25 C28 H28B 109.6 H28A C28 H28B 108.2 C30 C29 Au1 72.3(4) C30 C29 H29A 120(5) Au1 C29 H29A 103(4) C30 C29 H29B 113(4) Au1 C29 H29B 110(4) H29A C29 H29B 124(6) C29 C30 C31 121.3(8) C29 C30 Au1 69.2(3) C31 C30 Au1 107.0(5) C29 C30 H30 127(4) C31 C30 H30 110(4) Au1 C30 H30 111(4) O2 C31 O1 122.5(9) O2 C31 C30 124.1(8) O1 C31 C30 113.4(7) O1 C32 H32A 109.5 O1 C32 H32B 109.5 H32A C32 H32B 109.5 O1 C32 H32C 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 C34 C33 C38 122.1(7) C34 C33 P2 121.0(5) C38 C33 P2 116.9(5) C33 C34 C35 121.3(8) C33 C34 H34 119.4 C35 C34 H34 119.4 C36 C35 C34 117.5(8) C36 C35 H35 121.3 C34 C35 H35 121.3 C35 C36 C37 121.2(7) C35 C36 H36 119.4 C37 C36 H36 119.4 C36 C37 C38 120.4(8) C36 C37 H37 119.8 C38 C37 H37 119.8 C37 C38 C33 117.5(7) C37 C38 N2 118.5(6) C33 C38 N2 123.9(6) N2 C39 H39A 109.5 N2 C39 H39B 109.5 H39A C39 H39B 109.5 N2 C39 H39C 109.5 H39A C39 H39C 109.5 H39B C39 H39C 109.5 N2 C40 H40A 109.5 N2 C40 H40B 109.5 H40A C40 H40B 109.5 N2 C40 H40C 109.5 H40A C40 H40C 109.5 H40B C40 H40C 109.5 C49 C41 C44 109.4(6) C49 C41 C42 108.4(5) C44 C41 C42 107.3(5) C49 C41 P2 116.7(5) C44 C41 P2 108.8(4) C42 C41 P2 105.7(4) C43 C42 C41 110.0(5) C43 C42 H42A 109.7 C41 C42 H42A 109.7 C43 C42 H42B 109.7 C41 C42 H42B 109.7 H42A C42 H42B 108.2 C48 C43 C42 111.1(6) C48 C43 C50 110.3(7) C42 C43 C50 109.0(7) C48 C43 H43 108.8 C42 C43 H43 108.8 C50 C43 H43 108.8 C41 C44 C47 109.7(6) C41 C44 H44A 109.7 C47 C44 H44A 109.7 C41 C44 H44B 109.7 C47 C44 H44B 109.7 H44A C44 H44B 108.2 C46 C45 C50 110.4(7) C46 C45 C49 109.5(7) C50 C45 C49 109.0(6) C46 C45 H45 109.3 C50 C45 H45 109.3 C49 C45 H45 109.3 C45 C46 C47 109.3(6) C45 C46 H46A 109.8 C47 C46 H46A 109.8 C45 C46 H46B 109.8 C47 C46 H46B 109.8 H46A C46 H46B 108.3 C48 C47 C46 109.4(6) C48 C47 C44 110.0(6) C46 C47 C44 109.2(7) C48 C47 H47 109.4 C46 C47 H47 109.4 C44 C47 H47 109.4 C43 C48 C47 109.5(6) C43 C48 H48A 109.8 C47 C48 H48A 109.8 C43 C48 H48B 109.8 C47 C48 H48B 109.8 H48A C48 H48B 108.2 C41 C49 C45 109.5(6) C41 C49 H49A 109.8 C45 C49 H49A 109.8 C41 C49 H49B 109.8 C45 C49 H49B 109.8 H49A C49 H49B 108.2 C43 C50 C45 109.2(6) C43 C50 H50A 109.8 C45 C50 H50A 109.8 C43 C50 H50B 109.8 C45 C50 H50B 109.8 H50A C50 H50B 108.3 C56 C51 C59 110.1(6) C56 C51 C58 109.4(6) C59 C51 C58 107.5(6) C56 C51 P2 115.3(5) C59 C51 P2 105.4(5) C58 C51 P2 108.8(4) C57 C52 C55 110.6(7) C57 C52 H52A 109.5 C55 C52 H52A 109.5 C57 C52 H52B 109.5 C55 C52 H52B 109.5 H52A C52 H52B 108.1 C54 C53 C60 110.0(7) C54 C53 C56 108.9(7) C60 C53 C56 108.5(7) C54 C53 H53 109.8 C60 C53 H53 109.8 C56 C53 H53 109.8 C53 C54 C55 110.7(7) C53 C54 H54A 109.5 C55 C54 H54A 109.5 C53 C54 H54B 109.5 C55 C54 H54B 109.5 H54A C54 H54B 108.1 C52 C55 C54 110.4(8) C52 C55 C59 107.5(8) C54 C55 C59 108.0(7) C52 C55 H55 110.3 C54 C55 H55 110.3 C59 C55 H55 110.3 C51 C56 C53 109.7(6) C51 C56 H56A 109.7 C53 C56 H56A 109.7 C51 C56 H56B 109.7 C53 C56 H56B 109.7 H56A C56 H56B 108.2 C52 C57 C60 110.8(8) C52 C57 C58 110.1(7) C60 C57 C58 109.0(8) C52 C57 H57 109 C60 C57 H57 109 C58 C57 H57 109 C51 C58 C57 108.8(6) C51 C58 H58A 109.9 C57 C58 H58A 109.9 C51 C58 H58B 109.9 C57 C58 H58B 109.9 H58A C58 H58B 108.3 C51 C59 C55 110.2(6) C51 C59 H59A 109.6 C55 C59 H59A 109.6 C51 C59 H59B 109.6 C55 C59 H59B 109.6 H59A C59 H59B 108.1 C57 C60 C53 109.9(6) C57 C60 H60A 109.7 C53 C60 H60A 109.7 C57 C60 H60B 109.7 C53 C60 H60B 109.7 H60A C60 H60B 108.2 C62 C61 Au2 72.2(4) C62 C61 H61A 113(5) Au2 C61 H61A 106(5) C62 C61 H61B 117(4) Au2 C61 H61B 121(4) H61A C61 H61B 119(6) C61 C62 C63 121.4(8) C61 C62 Au2 69.4(3) C63 C62 Au2 107.5(5) C61 C62 H62 123(4) C63 C62 H62 113(4) Au2 C62 H62 111(4) O4 C63 O3 125.5(8) O4 C63 C62 122.3(8) O3 C63 C62 112.2(6) O3 C64 H64A 109.5 O3 C64 H64B 109.5 H64A C64 H64B 109.5 O3 C64 H64C 109.5 H64A C64 H64C 109.5 H64B C64 H64C 109.5 Cl2 C65 Cl1 114.2(8) Cl2 C65 H65A 108.7 Cl1 C65 H65A 108.7 Cl2 C65 H65B 108.7 Cl1 C65 H65B 108.7 H65A C65 H65B 107.6 Cl3 C66 Cl4 113.8(7) Cl3 C66 H66A 108.8 Cl4 C66 H66A 108.8 Cl3 C66 H66B 108.8 Cl4 C66 H66B 108.8 H66A C66 H66B 107.7 C29 Au1 C30 38.5(3) C29 Au1 N1 151.2(2) C30 Au1 N1 113.2(2) C29 Au1 P1 124.65(19) C30 Au1 P1 162.3(2) N1 Au1 P1 84.04(13) C61 Au2 C62 38.4(3) C61 Au2 N2 150.9(2) C62 Au2 N2 112.5(2) C61 Au2 P2 124.30(19) C62 Au2 P2 162.5(2) N2 Au2 P2 84.82(14) C6 N1 C8 111.8(7) C6 N1 C7 110.2(6) C8 N1 C7 109.7(6) C6 N1 Au1 113.2(4) C8 N1 Au1 105.2(5) C7 N1 Au1 106.5(5) C38 N2 C40 110.2(7) C38 N2 C39 110.0(7) C40 N2 C39 110.8(6) C38 N2 Au2 112.9(4) C40 N2 Au2 107.3(5) C39 N2 Au2 105.5(5) C31 O1 C32 116.5(7) C63 O3 C64 115.1(8) C1 P1 C19 107.0(3) C1 P1 C9 107.3(3) C19 P1 C9 117.6(3) C1 P1 Au1 101.38(19) C19 P1 Au1 112.9(2) C9 P1 Au1 109.3(2) C41 P2 C51 116.7(3) C41 P2 C33 107.3(3) C51 P2 C33 106.3(3) C41 P2 Au2 113.1(2) C51 P2 Au2 110.6(2) C33 P2 Au2 101.34(19) F2 Sb1 F5 92.7(4) F2 Sb1 F1 92.9(4) F5 Sb1 F1 96.3(4) F2 Sb1 F3 88.5(3) F5 Sb1 F3 87.9(4) F1 Sb1 F3 175.6(4) F2 Sb1 F6 89.8(4) F5 Sb1 F6 175.9(4) F1 Sb1 F6 86.9(3) F3 Sb1 F6 88.9(3) F2 Sb1 F4 176.5(4) F5 Sb1 F4 90.0(4) F1 Sb1 F4 89.1(3) F3 Sb1 F4 89.3(3) F6 Sb1 F4 87.4(3) F11 Sb2 F7 91.9(6) F11 Sb2 F9 90.9(5) F7 Sb2 F9 176.7(6) F11 Sb2 F12 179.3(5) F7 Sb2 F12 87.5(5) F9 Sb2 F12 89.7(4) F11 Sb2 F10 90.9(3) F7 Sb2 F10 90.2(4) F9 Sb2 F10 91.5(3) F12 Sb2 F10 88.8(3) F11 Sb2 F8 88.2(3) F7 Sb2 F8 91.0(4) F9 Sb2 F8 87.4(3) F12 Sb2 F8 92.1(3) F10 Sb2 F8 178.5(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C6 1.372(9) C1 C2 1.388(8) C1 P1 1.854(6) C2 C3 1.383(9) C2 H2 0.95 C3 C4 1.396(11) C3 H3 0.95 C4 C5 1.356(11) C4 H4 0.95 C5 C6 1.416(9) C5 H5 0.95 C6 N1 1.470(8) C7 N1 1.506(11) C7 H7A 0.98 C7 H7B 0.98 C7 H7C 0.98 C8 N1 1.483(11) C8 H8A 0.98 C8 H8B 0.98 C8 H8C 0.98 C9 C17 1.537(9) C9 C12 1.538(8) C9 C10 1.539(10) C9 P1 1.874(7) C10 C11 1.550(11) C10 H10A 0.99 C10 H10B 0.99 C11 C18 1.493(14) C11 C16 1.506(13) C11 H11 1 C12 C15 1.533(10) C12 H12A 0.99 C12 H12B 0.99 C13 C17 1.521(11) C13 C14 1.538(11) C13 C18 1.545(14) C13 H13 1 C14 C15 1.520(10) C14 H14A 0.99 C14 H14B 0.99 C15 C16 1.518(12) C15 H15 1 C16 H16A 0.99 C16 H16B 0.99 C17 H17A 0.99 C17 H17B 0.99 C18 H18A 0.99 C18 H18B 0.99 C19 C27 1.533(9) C19 C24 1.545(9) C19 C26 1.553(9) C19 P1 1.866(6) C20 C25 1.520(10) C20 C23 1.534(10) C20 H20A 0.99 C20 H20B 0.99 C21 C28 1.523(11) C21 C22 1.527(11) C21 C24 1.531(10) C21 H21 1 C22 C23 1.526(10) C22 H22A 0.99 C22 H22B 0.99 C23 C27 1.536(10) C23 H23 1 C24 H24A 0.99 C24 H24B 0.99 C25 C26 1.520(10) C25 C28 1.533(10) C25 H25 1 C26 H26A 0.99 C26 H26B 0.99 C27 H27A 0.99 C27 H27B 0.99 C28 H28A 0.99 C28 H28B 0.99 C29 C30 1.406(10) C29 Au1 2.114(6) C29 H29A 1.01(9) C29 H29B 1.08(7) C30 C31 1.483(13) C30 Au1 2.155(6) C30 H30 1.04(8) C31 O2 1.208(10) C31 O1 1.316(10) C32 O1 1.445(12) C32 H32A 0.98 C32 H32B 0.98 C32 H32C 0.98 C33 C34 1.339(10) C33 C38 1.395(9) C33 P2 1.872(7) C34 C35 1.404(10) C34 H34 0.95 C35 C36 1.381(14) C35 H35 0.95 C36 C37 1.388(12) C36 H36 0.95 C37 C38 1.390(9) C37 H37 0.95 C38 N2 1.472(9) C39 N2 1.489(11) C39 H39A 0.98 C39 H39B 0.98 C39 H39C 0.98 C40 N2 1.487(11) C40 H40A 0.98 C40 H40B 0.98 C40 H40C 0.98 C41 C49 1.536(9) C41 C44 1.543(9) C41 C42 1.567(9) C41 P2 1.859(7) C42 C43 1.512(10) C42 H42A 0.99 C42 H42B 0.99 C43 C48 1.497(12) C43 C50 1.517(11) C43 H43 1 C44 C47 1.548(10) C44 H44A 0.99 C44 H44B 0.99 C45 C46 1.516(12) C45 C50 1.523(12) C45 C49 1.549(10) C45 H45 1 C46 C47 1.531(10) C46 H46A 0.99 C46 H46B 0.99 C47 C48 1.517(11) C47 H47 1 C48 H48A 0.99 C48 H48B 0.99 C49 H49A 0.99 C49 H49B 0.99 C50 H50A 0.99 C50 H50B 0.99 C51 C56 1.516(9) C51 C59 1.533(10) C51 C58 1.539(9) C51 P2 1.869(6) C52 C57 1.479(15) C52 C55 1.510(14) C52 H52A 0.99 C52 H52B 0.99 C53 C54 1.500(13) C53 C60 1.517(11) C53 C56 1.569(11) C53 H53 1 C54 C55 1.524(13) C54 H54A 0.99 C54 H54B 0.99 C55 C59 1.570(11) C55 H55 1 C56 H56A 0.99 C56 H56B 0.99 C57 C60 1.510(12) C57 C58 1.556(11) C57 H57 1 C58 H58A 0.99 C58 H58B 0.99 C59 H59A 0.99 C59 H59B 0.99 C60 H60A 0.99 C60 H60B 0.99 C61 C62 1.406(10) C61 Au2 2.119(6) C61 H61A 0.93(9) C61 H61B 1.07(7) C62 C63 1.498(12) C62 Au2 2.155(6) C62 H62 1.06(9) C63 O4 1.196(9) C63 O3 1.331(10) C64 O3 1.434(12) C64 H64A 0.98 C64 H64B 0.98 C64 H64C 0.98 C65 Cl2 1.725(13) C65 Cl1 1.752(17) C65 H65A 0.99 C65 H65B 0.99 C66 Cl3 1.711(11) C66 Cl4 1.731(12) C66 H66A 0.99 C66 H66B 0.99 Au1 N1 2.275(5) Au1 P1 2.3255(14) Au2 N2 2.259(5) Au2 P2 2.3306(14) F1 Sb1 1.858(6) F2 Sb1 1.841(6) F3 Sb1 1.871(5) F4 Sb1 1.875(5) F5 Sb1 1.849(7) F6 Sb1 1.875(5) F7 Sb2 1.843(7) F8 Sb2 1.859(5) F9 Sb2 1.848(6) F10 Sb2 1.858(5) F11 Sb2 1.830(7) F12 Sb2 1.851(6)