#------------------------------------------------------------------------------ #$Date: 2022-04-03 21:11:59 +0100 (Sun, 03 Apr 2022) $ #$Revision: 274260 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/94/4519403.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_4519403 loop_ _publ_author_name 'Abe, Ryota' 'Tsuchido, Yoshitaka' 'Ide, Tomohito' 'Koizumi, Take-Aki' 'Osakada, Kohtaro' _publ_section_title ; Digold(I) Thianthrenyl Complexes. Effect of Diphosphine Ligands on Molecular Structures in the Solid State and in Solution. ; _journal_issue 11 _journal_name_full 'ACS omega' _journal_page_first 9594 _journal_page_last 9601 _journal_paper_doi 10.1021/acsomega.1c06938 _journal_volume 7 _journal_year 2022 _chemical_formula_moiety 'C49 H36 Au2 P2 S4' _chemical_formula_sum 'C49 H36 Au2 P2 S4' _chemical_formula_weight 1208.89 _space_group_crystal_system monoclinic _space_group_IT_number 7 _space_group_name_Hall 'P -2yac' _space_group_name_H-M_alt 'P 1 n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-10-20 _audit_creation_method ; Olex2 1.5 (compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410) ; _cell_angle_alpha 90 _cell_angle_beta 96.0050(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 14.3012(12) _cell_length_b 8.9089(8) _cell_length_c 16.7670(14) _cell_measurement_reflns_used 9905 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 29.03 _cell_measurement_theta_min 2.59 _cell_volume 2124.5(3) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.914 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0138 _diffrn_reflns_av_unetI/netI 0.0411 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.914 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 12225 _diffrn_reflns_point_group_measured_fraction_full 0.688 _diffrn_reflns_point_group_measured_fraction_max 0.612 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.057 _diffrn_reflns_theta_min 1.782 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 7.205 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.890 _exptl_crystal_description block _exptl_crystal_F_000 1164 _refine_diff_density_max 0.596 _refine_diff_density_min -0.308 _refine_diff_density_rms 0.073 _refine_ls_abs_structure_details ; Classical Flack method preferred over Parsons because s.u. lower. ; _refine_ls_abs_structure_Flack -0.002(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.735 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 514 _refine_ls_number_reflns 6950 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 0.735 _refine_ls_R_factor_all 0.0130 _refine_ls_R_factor_gt 0.0125 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0272 _refine_ls_wR_factor_ref 0.0273 _reflns_Friedel_coverage 0.338 _reflns_Friedel_fraction_full 0.381 _reflns_Friedel_fraction_max 0.310 _reflns_number_gt 6767 _reflns_number_total 6950 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c06938_si_002.cif _cod_data_source_block abe_468_2_0m_a _cod_database_code 4519403 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C49(H49A,H49B) 2.b Aromatic/amide H refined with riding coordinates: C16(H16), C45(H45), C42(H42), C47(H47), C4(H4), C23(H23), C28(H28), C32(H32), C8(H8), C22(H22), C35(H35), C3(H3), C27(H27), C44(H44), C11(H11), C26(H26), C14(H14), C36(H36), C15(H15), C20(H20), C46(H46), C29(H29), C41(H41), C9(H9), C48(H48), C39(H39), C21(H21), C10(H10), C2(H2), C40(H40), C34(H34), C38(H38), C30(H30), C33(H33) ; _shelx_res_file ; TITL abe_468_2_0m_a_a.res in Pn abe_468_2_0m_a.res created by SHELXL-2018/3 at 17:35:34 on 20-Oct-2021 REM Old TITL REM SHELXT solution in Pn: R1 0.031, Rweak 0.025, Alpha 0.011 REM 0.532 for 281 systematic absences, Orientation as input REM Flack x = 0.016 ( 0.004 ) from 1472 Parsons' quotients REM Formula found by SHELXT: C51 Au2 S6 CELL 0.71073 14.3012 8.9089 16.767 90 96.005 90 ZERR 2 0.0012 0.0008 0.0014 0 0.001 0 LATT -1 SYMM 0.5+X,-Y,0.5+Z SFAC C H Au P S UNIT 98 72 4 4 8 L.S. 50 PLAN 6 TEMP 23 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.000000 FVAR 0.24916 AU2 3 0.499319 0.625194 0.488490 11.00000 0.01157 0.01297 = 0.00888 -0.00078 0.00090 0.00034 AU1 3 0.394851 0.716376 0.316030 11.00000 0.01367 0.01074 = 0.00947 -0.00129 -0.00094 0.00089 S4 5 0.351273 1.305545 0.454589 11.00000 0.01610 0.01139 = 0.01351 -0.00148 -0.00015 0.00222 S1 5 0.553552 0.695986 0.680186 11.00000 0.01171 0.02069 = 0.01140 0.00026 0.00087 0.00115 S2 5 0.406419 0.814669 0.800991 11.00000 0.01727 0.01829 = 0.01170 -0.00317 0.00176 0.00282 P2 4 0.608239 0.510938 0.418214 11.00000 0.01123 0.01183 = 0.00918 -0.00004 0.00048 0.00097 P1 4 0.483400 0.537692 0.259893 11.00000 0.01280 0.01074 = 0.00886 -0.00078 0.00012 -0.00082 S3 5 0.477760 1.030683 0.408744 11.00000 0.01238 0.01491 = 0.01434 -0.00343 0.00182 0.00092 C16 1 0.201675 1.134857 0.393464 11.00000 0.01536 0.01589 = 0.01563 0.00050 0.00092 0.00438 AFIX 43 H16 2 0.164456 1.212086 0.410041 11.00000 -1.20000 AFIX 0 C45 1 0.298573 0.210163 0.177507 11.00000 0.02020 0.02310 = 0.02864 0.00132 -0.00155 -0.01078 AFIX 43 H45 2 0.259145 0.142834 0.200029 11.00000 -1.20000 AFIX 0 C42 1 0.719256 0.248120 0.446633 11.00000 0.01644 0.01641 = 0.01664 0.00108 0.00260 0.00276 AFIX 43 H42 2 0.707456 0.227010 0.392190 11.00000 -1.20000 AFIX 0 C47 1 0.360668 0.312302 0.061697 11.00000 0.02340 0.02877 = 0.01329 -0.00524 -0.00128 -0.00039 AFIX 43 H47 2 0.362684 0.313286 0.006440 11.00000 -1.20000 AFIX 0 C4 1 0.277762 0.804619 0.670265 11.00000 0.01671 0.02218 = 0.01835 -0.00297 0.00459 0.00410 AFIX 43 H4 2 0.235238 0.835592 0.705260 11.00000 -1.20000 AFIX 0 C24 1 0.434712 1.224257 0.527941 11.00000 0.01080 0.01396 = 0.01417 -0.00031 0.00066 -0.00001 C23 1 0.446941 1.283151 0.605852 11.00000 0.01651 0.01438 = 0.01618 -0.00375 0.00484 -0.00256 AFIX 43 H23 2 0.411739 1.365256 0.619494 11.00000 -1.20000 AFIX 0 C28 1 0.821767 0.808524 0.305527 11.00000 0.02546 0.01822 = 0.02730 0.00185 0.01233 -0.00420 AFIX 43 H28 2 0.862922 0.869049 0.280500 11.00000 -1.20000 AFIX 0 C1 1 0.405250 0.704109 0.563822 11.00000 0.01474 0.01073 = 0.01232 -0.00273 0.00186 -0.00025 C13 1 0.313529 0.891858 0.347883 11.00000 0.01754 0.01153 = 0.00994 0.00153 0.00156 -0.00048 C32 1 0.634169 0.550986 0.165285 11.00000 0.01660 0.02771 = 0.01588 0.00124 0.00339 -0.00200 AFIX 43 H32 2 0.642615 0.449166 0.175952 11.00000 -1.20000 AFIX 0 C8 1 0.617854 0.514339 0.804008 11.00000 0.02182 0.01930 = 0.01709 -0.00403 -0.00080 0.00421 AFIX 43 H8 2 0.659070 0.478459 0.769076 11.00000 -1.20000 AFIX 0 C37 1 0.676403 0.371416 0.478573 11.00000 0.01154 0.01538 = 0.01243 0.00337 -0.00004 -0.00267 C25 1 0.696264 0.628642 0.378421 11.00000 0.01186 0.01691 = 0.00976 -0.00113 -0.00123 0.00174 C22 1 0.512052 1.217673 0.662296 11.00000 0.01895 0.02221 = 0.01593 -0.00191 -0.00108 -0.00634 AFIX 43 H22 2 0.520860 1.256928 0.713931 11.00000 -1.20000 AFIX 0 C43 1 0.415994 0.406645 0.193744 11.00000 0.01300 0.01173 = 0.01536 -0.00241 -0.00003 0.00350 C35 1 0.608717 0.853470 0.130824 11.00000 0.04344 0.02505 = 0.02595 0.00709 0.00509 -0.01170 AFIX 43 H35 2 0.599526 0.954514 0.118460 11.00000 -1.20000 AFIX 0 C3 1 0.248676 0.788245 0.588552 11.00000 0.01163 0.02490 = 0.02122 0.00093 -0.00124 0.00266 AFIX 43 H3 2 0.186895 0.809448 0.568787 11.00000 -1.20000 AFIX 0 C27 1 0.745268 0.871180 0.336703 11.00000 0.03033 0.01076 = 0.03132 0.00287 0.00643 -0.00089 AFIX 43 H27 2 0.735634 0.974320 0.333303 11.00000 -1.20000 AFIX 0 C12 1 0.486690 0.670322 0.829109 11.00000 0.01613 0.01361 = 0.01152 0.00033 -0.00190 -0.00211 C49 1 0.555118 0.412375 0.328813 11.00000 0.01289 0.00974 = 0.01357 -0.00047 0.00117 -0.00148 AFIX 23 H49A 2 0.515959 0.331396 0.345123 11.00000 -1.20000 H49B 2 0.604508 0.368408 0.300881 11.00000 -1.20000 AFIX 0 C44 1 0.355622 0.307735 0.226579 11.00000 0.01900 0.02607 = 0.01463 0.00064 0.00065 -0.00531 AFIX 43 H44 2 0.353042 0.306264 0.281766 11.00000 -1.20000 AFIX 0 C5 1 0.370066 0.774554 0.698849 11.00000 0.01681 0.01254 = 0.01012 0.00070 0.00171 0.00013 C11 1 0.492004 0.612188 0.907523 11.00000 0.02192 0.02278 = 0.01260 -0.00117 0.00268 -0.00447 AFIX 43 H11 2 0.448810 0.642849 0.941991 11.00000 -1.20000 AFIX 0 C26 1 0.682483 0.781815 0.373116 11.00000 0.01789 0.01858 = 0.02075 -0.00048 0.00578 0.00259 AFIX 43 H26 2 0.631106 0.825187 0.393949 11.00000 -1.20000 AFIX 0 C14 1 0.216546 0.895994 0.328917 11.00000 0.01878 0.01632 = 0.01306 0.00072 -0.00420 -0.00066 AFIX 43 H14 2 0.187698 0.817047 0.299545 11.00000 -1.20000 AFIX 0 C36 1 0.550297 0.781238 0.180030 11.00000 0.02839 0.01927 = 0.02081 0.00488 0.00313 -0.00029 AFIX 43 H36 2 0.502704 0.834567 0.201156 11.00000 -1.20000 AFIX 0 C31 1 0.562921 0.628590 0.197835 11.00000 0.01458 0.02155 = 0.01029 0.00064 -0.00337 -0.00540 C15 1 0.160834 1.012759 0.351878 11.00000 0.01237 0.02112 = 0.01393 -0.00087 -0.00337 0.00147 AFIX 43 H15 2 0.095972 1.009093 0.339343 11.00000 -1.20000 AFIX 0 C19 1 0.488981 1.102479 0.507673 11.00000 0.01150 0.01110 = 0.01385 -0.00235 0.00150 -0.00117 C20 1 0.551578 1.035681 0.566172 11.00000 0.01328 0.01242 = 0.02157 0.00146 -0.00134 -0.00197 AFIX 43 H20 2 0.585230 0.950977 0.553810 11.00000 -1.20000 AFIX 0 C46 1 0.301154 0.214421 0.095535 11.00000 0.02029 0.01922 = 0.02394 -0.01023 -0.00416 -0.00309 AFIX 43 H46 2 0.262489 0.150841 0.062766 11.00000 -1.20000 AFIX 0 C29 1 0.837160 0.655614 0.311547 11.00000 0.01633 0.02269 = 0.02090 0.00072 0.00652 0.00001 AFIX 43 H29 2 0.889359 0.613394 0.291453 11.00000 -1.20000 AFIX 0 C41 1 0.779451 0.156351 0.495281 11.00000 0.02269 0.01854 = 0.02551 0.00513 0.00435 0.00761 AFIX 43 H41 2 0.808755 0.075375 0.473250 11.00000 -1.20000 AFIX 0 C6 1 0.433564 0.724142 0.646269 11.00000 0.01162 0.01300 = 0.01239 -0.00007 0.00277 -0.00386 C9 1 0.624109 0.460517 0.882343 11.00000 0.03151 0.02022 = 0.01799 -0.00273 -0.00728 0.00675 AFIX 43 H9 2 0.670525 0.391650 0.900170 11.00000 -1.20000 AFIX 0 C48 1 0.417696 0.409585 0.110330 11.00000 0.02148 0.02196 = 0.01371 -0.00211 0.00155 -0.00413 AFIX 43 H48 2 0.456964 0.476596 0.087390 11.00000 -1.20000 AFIX 0 C17 1 0.299017 1.140326 0.410062 11.00000 0.01700 0.01308 = 0.01015 -0.00047 0.00227 0.00039 C39 1 0.751887 0.306200 0.609702 11.00000 0.02192 0.02379 = 0.01324 0.00498 -0.00356 -0.00574 AFIX 43 H39 2 0.761904 0.324510 0.664537 11.00000 -1.20000 AFIX 0 C21 1 0.563827 1.095388 0.642964 11.00000 0.01772 0.01679 = 0.02186 0.00275 -0.00347 -0.00316 AFIX 43 H21 2 0.607226 1.052539 0.681519 11.00000 -1.20000 AFIX 0 C10 1 0.560855 0.510164 0.933398 11.00000 0.03114 0.02223 = 0.01094 0.00288 -0.00323 -0.00606 AFIX 43 H10 2 0.564833 0.474314 0.985736 11.00000 -1.20000 AFIX 0 C2 1 0.312250 0.740327 0.537185 11.00000 0.01818 0.01771 = 0.01027 -0.00070 -0.00039 -0.00015 AFIX 43 H2 2 0.292232 0.731922 0.482785 11.00000 -1.20000 AFIX 0 C40 1 0.795839 0.185723 0.576979 11.00000 0.01870 0.02050 = 0.02556 0.00868 -0.00267 -0.00102 AFIX 43 H40 2 0.836268 0.124566 0.609645 11.00000 -1.20000 AFIX 0 C34 1 0.680215 0.775207 0.100415 11.00000 0.02929 0.04124 = 0.01619 0.00408 0.00425 -0.01554 AFIX 43 H34 2 0.720094 0.824366 0.068619 11.00000 -1.20000 AFIX 0 C7 1 0.551171 0.620441 0.777454 11.00000 0.01603 0.01488 = 0.01112 -0.00122 -0.00221 -0.00104 C38 1 0.693113 0.399435 0.561089 11.00000 0.01965 0.01717 = 0.01521 0.00155 0.00075 -0.00257 AFIX 43 H38 2 0.664597 0.481016 0.583293 11.00000 -1.20000 AFIX 0 C30 1 0.774754 0.565104 0.347559 11.00000 0.01817 0.01592 = 0.01616 0.00049 0.00145 0.00141 AFIX 43 H30 2 0.784944 0.462123 0.351260 11.00000 -1.20000 AFIX 0 C18 1 0.353558 1.020510 0.387986 11.00000 0.01188 0.01425 = 0.00939 0.00243 0.00203 0.00158 C33 1 0.692985 0.624268 0.116874 11.00000 0.01773 0.04525 = 0.01668 -0.00062 0.00329 -0.00484 AFIX 43 H33 2 0.740814 0.571709 0.095635 11.00000 -1.20000 AFIX 0 HKLF 4 REM abe_468_2_0m_a_a.res in Pn REM wR2 = 0.0273, GooF = S = 0.735, Restrained GooF = 0.735 for all data REM R1 = 0.0125 for 6767 Fo > 4sig(Fo) and 0.0130 for all 6950 data REM 514 parameters refined using 2 restraints END WGHT 0.0000 0.0000 REM Highest difference peak 0.596, deepest hole -0.308, 1-sigma level 0.073 Q1 1 0.4347 0.7726 0.3027 11.00000 0.05 0.60 Q2 1 0.4588 0.5527 0.5111 11.00000 0.05 0.57 Q3 1 0.3583 0.8072 0.3392 11.00000 0.05 0.54 Q4 1 0.5411 0.7027 0.4654 11.00000 0.05 0.52 Q5 1 0.4332 0.6406 0.2961 11.00000 0.05 0.51 Q6 1 0.5403 0.5483 0.4691 11.00000 0.05 0.50 ; _shelx_res_checksum 84153 _shelx_hkl_file ; 1 0 0 0.20 0.70 -1 0 0 0.60 0.50 2 0 0 4021.80 157.98 -2 0 0 4079.19 147.69 3 0 0 1.10 2.10 -3 0 0 0.70 1.30 -4 0 0 116.09 5.90 -5 0 0 0.90 1.50 -6 0 0 762.82 29.60 -7 0 0 2.50 2.20 -8 0 0 1469.25 55.49 -9 0 0 1.30 2.60 -10 0 0 2749.23 101.99 -11 0 0 1.10 3.30 -12 0 0 988.60 40.80 -13 0 0 0.60 3.50 -14 0 0 506.45 24.80 -15 0 0 0.80 4.60 -16 0 0 235.38 16.40 -17 0 0 -1.90 5.20 -18 0 0 638.94 32.20 0 -1 0 2760.72 100.39 -1 -1 0 4334.27 158.98 -1 1 0 4274.87 160.48 1 1 0 4590.04 171.18 -2 -1 0 1632.84 61.69 2 1 0 1879.41 69.59 -2 1 0 1606.34 63.19 -3 -1 0 641.34 23.80 -3 1 0 629.64 24.10 4 1 0 30.90 5.40 -5 -1 0 170.78 8.50 5 1 0 207.28 12.90 -5 1 0 164.38 8.70 -6 -1 0 210.08 10.10 6 1 0 221.28 14.80 -7 -1 0 1610.24 63.39 -7 1 0 1593.34 63.59 7 1 0 1928.21 71.59 -8 -1 0 623.44 25.90 8 1 0 607.54 32.90 -8 1 0 669.53 26.50 -9 -1 0 2072.19 76.89 9 1 0 2052.79 85.99 -9 1 0 2041.00 77.09 -10 -1 0 420.96 19.60 -10 1 0 436.96 20.20 -11 -1 0 1694.63 64.69 -11 1 0 1668.93 64.89 -12 -1 0 156.28 10.90 -12 1 0 148.99 11.00 -13 -1 0 587.24 27.00 -13 1 0 585.44 27.20 -14 -1 0 166.18 12.60 -14 1 0 163.08 12.80 -15 -1 0 16.70 5.90 -15 1 0 20.30 6.60 -16 -1 0 212.68 15.40 -16 1 0 194.58 15.30 -17 -1 0 441.26 24.70 -17 1 0 472.85 25.50 -18 -1 0 234.18 17.40 -18 1 0 230.58 17.60 0 -2 0 2829.02 105.19 1 -2 0 3003.30 107.19 -1 -2 0 2769.12 106.59 -2 -2 0 4496.35 162.88 -2 2 0 4420.16 163.78 2 2 0 4324.97 173.98 -3 -2 0 3174.08 122.29 3 2 0 3343.57 133.99 3 2 0 3332.87 116.39 -4 -2 0 759.02 28.00 4 2 0 720.63 32.90 -4 2 0 723.73 28.30 -5 -2 0 922.81 34.60 -5 2 0 907.21 35.10 5 2 0 909.51 40.60 -6 -2 0 1717.73 63.69 -6 2 0 1815.32 64.39 6 2 0 1639.84 70.19 -7 -2 0 791.32 29.70 -7 2 0 746.23 30.00 7 2 0 693.03 36.00 -8 -2 0 787.12 34.30 8 2 0 1013.50 44.20 -8 2 0 828.22 34.90 -9 -2 0 1221.68 46.70 9 2 0 1140.79 55.59 -9 2 0 1238.68 47.30 -10 -2 0 211.28 12.30 10 2 0 242.18 20.90 -10 2 0 213.78 12.80 -11 -2 0 936.61 37.10 11 2 0 813.12 47.10 -11 2 0 934.71 37.50 -12 -2 0 184.58 12.00 -12 2 0 174.08 12.00 -13 -2 0 375.96 19.70 -13 2 0 387.36 20.20 -14 -2 0 166.08 12.60 -14 2 0 171.18 13.20 -15 -2 0 257.97 16.30 -15 2 0 249.18 16.20 -16 -2 0 251.67 16.70 -16 2 0 257.17 17.70 -17 -2 0 404.36 22.80 -17 2 0 409.46 23.90 -18 -2 0 191.88 15.70 -18 2 0 200.48 16.80 0 -3 0 1392.26 50.99 1 -3 0 486.45 17.90 -1 -3 0 404.46 17.40 -2 -3 0 2422.06 86.59 -2 3 0 2279.97 86.79 2 3 0 2494.25 91.79 -3 -3 0 1466.15 51.19 -3 3 0 1342.37 51.49 3 3 0 1396.26 56.69 3 3 0 1354.96 49.30 -4 -3 0 143.89 7.10 4 3 0 137.39 11.60 -4 3 0 135.39 7.50 4 3 0 126.99 4.90 -5 -3 0 2386.86 89.69 -5 3 0 2504.45 90.49 5 3 0 2509.15 97.19 -6 -3 0 1279.57 48.70 6 3 0 1293.97 56.49 -6 3 0 1312.87 49.50 -7 -3 0 2271.77 79.09 -7 3 0 2036.30 79.29 7 3 0 2093.79 87.89 -8 -3 0 496.55 20.60 -8 3 0 503.65 21.30 8 3 0 400.16 27.20 -9 -3 0 58.39 6.10 -9 3 0 57.69 6.80 9 3 0 76.19 12.60 -10 -3 0 355.06 17.40 -10 3 0 372.46 18.40 -11 -3 0 292.17 15.90 11 3 0 323.27 26.40 -11 3 0 297.97 16.70 -12 -3 0 338.37 18.10 -12 3 0 341.07 18.70 12 3 0 379.26 29.90 -13 -3 0 722.63 33.20 13 3 0 826.02 48.50 -13 3 0 746.33 34.20 -14 -3 0 81.69 9.50 -14 3 0 84.19 10.30 -15 -3 0 576.34 28.10 -15 3 0 585.64 29.10 -16 -3 0 89.99 10.90 -16 3 0 83.19 11.50 -17 -3 0 147.39 13.60 -17 3 0 130.69 13.10 -18 -3 0 219.78 16.90 0 -4 0 3.30 1.80 -1 -4 0 169.48 7.70 1 -4 0 120.29 7.40 -2 -4 0 521.55 22.90 2 4 0 650.53 29.10 -3 -4 0 142.19 7.60 3 4 0 160.28 12.70 -3 4 0 142.09 8.10 -4 -4 0 2698.13 96.09 4 4 0 2562.34 93.49 -4 4 0 2677.83 96.69 4 4 0 2625.64 103.59 -5 -4 0 396.76 17.10 5 4 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-20 519.25 20.40 5 1 -20 501.65 20.40 4 -1 -20 276.97 12.10 4 1 -20 263.47 11.90 3 -1 -20 456.15 18.10 3 1 -20 430.46 18.00 2 -1 -20 146.59 7.70 2 1 -20 123.99 7.50 1 -1 -20 172.98 8.60 1 1 -20 160.48 8.60 0 -1 -20 65.19 5.00 0 1 -20 58.29 5.00 -1 -1 -20 7.60 2.90 -1 1 -20 13.60 3.30 -2 -1 -20 194.58 9.50 -2 1 -20 190.98 9.60 -3 -1 -20 495.15 19.70 -3 1 -20 489.45 19.80 -4 -1 -20 247.68 11.00 -4 1 -20 233.98 11.30 -5 1 -20 836.32 31.90 -6 1 -20 160.38 8.50 9 2 -20 15.50 3.20 8 -2 -20 221.18 10.90 8 2 -20 224.68 10.60 7 -2 -20 116.79 7.40 7 2 -20 111.79 6.80 6 -2 -20 261.27 12.10 6 2 -20 262.97 11.90 5 -2 -20 281.57 12.70 5 2 -20 283.97 12.50 4 -2 -20 310.27 13.70 4 2 -20 320.37 13.80 3 -2 -20 435.76 17.40 3 2 -20 409.86 17.20 2 -2 -20 377.66 15.60 2 2 -20 364.16 15.50 1 -2 -20 223.28 10.30 1 2 -20 209.38 10.30 0 -2 -20 77.99 5.80 0 2 -20 83.79 6.10 -1 -2 -20 48.40 4.40 -1 2 -20 56.19 4.90 -2 -2 -20 169.28 8.70 -2 2 -20 176.78 9.00 -3 -2 -20 167.58 9.00 -3 2 -20 175.38 8.90 -4 2 -20 199.08 9.80 -5 2 -20 412.06 17.10 -6 2 -20 299.67 13.20 -7 2 -20 265.97 14.80 9 3 -20 447.76 20.90 8 3 -20 31.20 3.90 7 -3 -20 198.08 10.80 7 3 -20 215.18 10.20 6 -3 -20 203.78 10.10 6 3 -20 195.78 9.90 5 -3 -20 6.70 3.00 5 3 -20 13.10 3.40 4 -3 -20 401.56 17.10 4 3 -20 416.46 17.00 3 -3 -20 140.59 8.00 3 3 -20 140.09 8.00 2 -3 -20 406.66 16.50 2 3 -20 379.96 16.30 1 -3 -20 379.16 15.50 1 3 -20 356.76 15.40 0 -3 -20 25.20 3.50 0 3 -20 22.60 3.80 -1 -3 -20 326.27 14.10 -1 3 -20 328.07 14.20 -2 3 -20 125.89 7.50 -3 3 -20 245.98 11.40 -4 3 -20 232.28 11.00 7 4 -20 130.19 8.30 6 4 -20 130.59 7.70 5 -4 -20 109.39 7.30 5 4 -20 107.49 7.00 4 -4 -20 92.09 6.70 4 4 -20 94.69 6.70 3 -4 -20 239.78 11.30 3 4 -20 241.08 11.40 2 -4 -20 394.36 16.80 2 4 -20 411.66 16.90 1 -4 -20 188.08 9.50 1 4 -20 187.88 9.30 0 -4 -20 708.23 27.50 0 4 -20 713.83 27.60 -1 4 -20 29.40 3.90 4 -5 -20 21.60 4.60 3 -5 -20 29.40 4.10 2 -5 -20 308.97 13.70 1 -5 -20 254.57 11.80 6 0 -21 3.70 2.90 5 0 -21 909.41 34.60 4 0 -21 1.00 3.00 3 0 -21 265.27 12.10 2 0 -21 2.60 2.60 1 0 -21 43.10 4.50 0 0 -21 2.30 2.90 -1 0 -21 390.06 16.30 -2 0 -21 3.80 2.90 -3 0 -21 1069.99 40.20 -4 0 -21 1.00 2.70 6 -1 -21 571.64 23.70 6 1 -21 604.84 23.40 5 -1 -21 257.97 11.70 5 1 -21 245.28 11.70 4 -1 -21 694.33 26.60 4 1 -21 667.63 26.60 3 -1 -21 173.38 9.10 3 1 -21 177.28 9.20 2 -1 -21 67.19 5.30 2 1 -21 66.79 5.40 1 -1 -21 93.99 6.40 1 1 -21 90.09 6.50 0 -1 -21 88.59 6.40 0 1 -21 91.19 6.40 -1 -1 -21 178.08 9.10 -1 1 -21 167.78 9.00 -2 -1 -21 507.95 20.80 -2 1 -21 534.45 21.10 -3 -1 -21 294.67 13.30 -3 1 -21 310.07 13.50 -4 1 -21 697.43 27.30 -5 1 -21 193.38 9.90 5 -2 -21 293.07 13.50 5 2 -21 318.17 13.80 4 -2 -21 216.98 10.60 4 2 -21 221.78 10.40 3 -2 -21 489.15 19.90 3 2 -21 493.55 19.90 2 -2 -21 160.58 8.60 2 2 -21 162.98 8.50 1 -2 -21 155.58 8.30 1 2 -21 146.69 8.40 0 -2 -21 261.57 11.90 0 2 -21 261.77 12.10 -1 -2 -21 210.38 10.10 -1 2 -21 202.28 10.20 -2 -2 -21 328.27 14.40 -2 2 -21 338.87 14.60 -3 2 -21 187.68 10.30 4 -3 -21 164.48 9.10 3 -3 -21 195.48 10.00 2 -3 -21 467.45 19.10 2 3 -21 466.35 21.70 1 -3 -21 23.20 3.80 1 3 -21 20.90 5.80 0 -3 -21 393.96 16.50 -1 -3 -21 353.56 15.10 3 -4 -21 429.86 20.90 2 -4 -21 42.40 4.70 1 -4 -21 727.83 28.30 0 -4 -21 22.30 3.70 -1 0 -22 1.00 4.50 1 -1 -22 325.47 16.80 0 -1 -22 84.29 6.80 -1 -1 -22 395.96 17.20 -2 -1 -22 247.98 12.70 0 -2 -22 219.98 13.40 -1 -2 -22 284.87 13.50 -2 -2 -22 100.19 7.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 55411 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y, z+1/2' 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 Au2 Au 0.49932(2) 0.62519(2) 0.48849(2) 0.01115(3) Uani 1 1 d . . . . . Au1 Au 0.39485(2) 0.71638(2) 0.31603(2) 0.01145(3) Uani 1 1 d . . . . . S4 S 0.35127(7) 1.30554(10) 0.45459(5) 0.01379(17) Uani 1 1 d . . . . . S1 S 0.55355(6) 0.69599(10) 0.68019(4) 0.01462(17) Uani 1 1 d . . . . . S2 S 0.40642(7) 0.81467(10) 0.80099(4) 0.01574(18) Uani 1 1 d . . . . . P2 P 0.60824(6) 0.51094(10) 0.41821(4) 0.01079(16) Uani 1 1 d . . . . . P1 P 0.48340(6) 0.53769(10) 0.25989(4) 0.01087(16) Uani 1 1 d . . . . . S3 S 0.47776(6) 1.03068(10) 0.40874(4) 0.01385(17) Uani 1 1 d . . . . . C16 C 0.2017(3) 1.1349(4) 0.39346(19) 0.0157(7) Uani 1 1 d . . . . . H16 H 0.164456 1.212086 0.410041 0.019 Uiso 1 1 calc R U . . . C45 C 0.2986(3) 0.2102(4) 0.1775(2) 0.0243(9) Uani 1 1 d . . . . . H45 H 0.259145 0.142834 0.200029 0.029 Uiso 1 1 calc R U . . . C42 C 0.7193(3) 0.2481(4) 0.4466(2) 0.0164(7) Uani 1 1 d . . . . . H42 H 0.707456 0.227010 0.392190 0.020 Uiso 1 1 calc R U . . . C47 C 0.3607(3) 0.3123(5) 0.0617(2) 0.0220(8) Uani 1 1 d . . . . . H47 H 0.362684 0.313286 0.006440 0.026 Uiso 1 1 calc R U . . . C4 C 0.2778(3) 0.8046(4) 0.6703(2) 0.0189(8) Uani 1 1 d . . . . . H4 H 0.235238 0.835592 0.705260 0.023 Uiso 1 1 calc R U . . . C24 C 0.4347(2) 1.2243(4) 0.52794(18) 0.0130(7) Uani 1 1 d . . . . . C23 C 0.4469(3) 1.2832(4) 0.6059(2) 0.0155(8) Uani 1 1 d . . . . . H23 H 0.411739 1.365256 0.619494 0.019 Uiso 1 1 calc R U . . . C28 C 0.8218(3) 0.8085(4) 0.3055(2) 0.0230(8) Uani 1 1 d . . . . . H28 H 0.862922 0.869049 0.280500 0.028 Uiso 1 1 calc R U . . . C1 C 0.4053(2) 0.7041(4) 0.56382(18) 0.0126(7) Uani 1 1 d . . . . . C13 C 0.3135(2) 0.8919(4) 0.34788(17) 0.0130(7) Uani 1 1 d . . . . . C32 C 0.6342(3) 0.5510(5) 0.16528(19) 0.0199(8) Uani 1 1 d . . . . . H32 H 0.642615 0.449166 0.175952 0.024 Uiso 1 1 calc R U . . . C8 C 0.6179(3) 0.5143(4) 0.80401(19) 0.0196(8) Uani 1 1 d . . . . . H8 H 0.659070 0.478459 0.769076 0.024 Uiso 1 1 calc R U . . . C37 C 0.6764(2) 0.3714(4) 0.47857(18) 0.0132(7) Uani 1 1 d . . . . . C25 C 0.6963(2) 0.6286(4) 0.37842(17) 0.0130(7) Uani 1 1 d . . . . . C22 C 0.5121(3) 1.2177(4) 0.6623(2) 0.0192(8) Uani 1 1 d . . . . . H22 H 0.520860 1.256928 0.713931 0.023 Uiso 1 1 calc R U . . . C43 C 0.4160(3) 0.4066(4) 0.19374(19) 0.0135(7) Uani 1 1 d . . . . . C35 C 0.6087(4) 0.8535(5) 0.1308(2) 0.0314(11) Uani 1 1 d . . . . . H35 H 0.599526 0.954514 0.118460 0.038 Uiso 1 1 calc R U . . . C3 C 0.2487(3) 0.7882(4) 0.5886(2) 0.0195(8) Uani 1 1 d . . . . . H3 H 0.186895 0.809448 0.568787 0.023 Uiso 1 1 calc R U . . . C27 C 0.7453(3) 0.8712(4) 0.3367(2) 0.0239(8) Uani 1 1 d . . . . . H27 H 0.735634 0.974320 0.333303 0.029 Uiso 1 1 calc R U . . . C12 C 0.4867(2) 0.6703(4) 0.82911(17) 0.0140(7) Uani 1 1 d . . . . . C49 C 0.5551(2) 0.4124(4) 0.32881(18) 0.0121(6) Uani 1 1 d . . . . . H49A H 0.515959 0.331396 0.345123 0.014 Uiso 1 1 calc R U . . . H49B H 0.604508 0.368408 0.300881 0.014 Uiso 1 1 calc R U . . . C44 C 0.3556(3) 0.3077(4) 0.2266(2) 0.0200(8) Uani 1 1 d . . . . . H44 H 0.353042 0.306264 0.281766 0.024 Uiso 1 1 calc R U . . . C5 C 0.3701(2) 0.7746(4) 0.69885(17) 0.0131(7) Uani 1 1 d . . . . . C11 C 0.4920(3) 0.6122(4) 0.90752(19) 0.0190(8) Uani 1 1 d . . . . . H11 H 0.448810 0.642849 0.941991 0.023 Uiso 1 1 calc R U . . . C26 C 0.6825(3) 0.7818(4) 0.3731(2) 0.0188(7) Uani 1 1 d . . . . . H26 H 0.631106 0.825187 0.393949 0.023 Uiso 1 1 calc R U . . . C14 C 0.2165(3) 0.8960(4) 0.32892(19) 0.0165(7) Uani 1 1 d . . . . . H14 H 0.187698 0.817047 0.299545 0.020 Uiso 1 1 calc R U . . . C36 C 0.5503(3) 0.7812(4) 0.1800(2) 0.0228(8) Uani 1 1 d . . . . . H36 H 0.502704 0.834567 0.201156 0.027 Uiso 1 1 calc R U . . . C31 C 0.5629(3) 0.6286(4) 0.19784(18) 0.0158(7) Uani 1 1 d . . . . . C15 C 0.1608(2) 1.0128(4) 0.35188(18) 0.0161(7) Uani 1 1 d . . . . . H15 H 0.095972 1.009093 0.339343 0.019 Uiso 1 1 calc R U . . . C19 C 0.4890(2) 1.1025(4) 0.50767(17) 0.0121(6) Uani 1 1 d . . . . . C20 C 0.5516(2) 1.0357(4) 0.56617(19) 0.0160(7) Uani 1 1 d . . . . . H20 H 0.585230 0.950977 0.553810 0.019 Uiso 1 1 calc R U . . . C46 C 0.3012(3) 0.2144(4) 0.0955(2) 0.0216(8) Uani 1 1 d . . . . . H46 H 0.262489 0.150841 0.062766 0.026 Uiso 1 1 calc R U . . . C29 C 0.8372(3) 0.6556(4) 0.31155(19) 0.0196(7) Uani 1 1 d . . . . . H29 H 0.889359 0.613394 0.291453 0.024 Uiso 1 1 calc R U . . . C41 C 0.7795(3) 0.1564(4) 0.4953(2) 0.0221(8) Uani 1 1 d . . . . . H41 H 0.808755 0.075375 0.473250 0.027 Uiso 1 1 calc R U . . . C6 C 0.4336(2) 0.7241(4) 0.64627(17) 0.0122(7) Uani 1 1 d . . . . . C9 C 0.6241(3) 0.4605(4) 0.88234(19) 0.0239(8) Uani 1 1 d . . . . . H9 H 0.670525 0.391650 0.900170 0.029 Uiso 1 1 calc R U . . . C48 C 0.4177(3) 0.4096(4) 0.11033(18) 0.0191(7) Uani 1 1 d . . . . . H48 H 0.456964 0.476596 0.087390 0.023 Uiso 1 1 calc R U . . . C17 C 0.2990(3) 1.1403(4) 0.41006(17) 0.0134(7) Uani 1 1 d . . . . . C39 C 0.7519(3) 0.3062(4) 0.60970(19) 0.0200(8) Uani 1 1 d . . . . . H39 H 0.761904 0.324510 0.664537 0.024 Uiso 1 1 calc R U . . . C21 C 0.5638(3) 1.0954(4) 0.6430(2) 0.0192(8) Uani 1 1 d . . . . . H21 H 0.607226 1.052539 0.681519 0.023 Uiso 1 1 calc R U . . . C10 C 0.5609(3) 0.5102(4) 0.93340(18) 0.0218(8) Uani 1 1 d . . . . . H10 H 0.564833 0.474314 0.985736 0.026 Uiso 1 1 calc R U . . . C2 C 0.3122(3) 0.7403(4) 0.53718(18) 0.0155(7) Uani 1 1 d . . . . . H2 H 0.292232 0.731922 0.482785 0.019 Uiso 1 1 calc R U . . . C40 C 0.7958(3) 0.1857(4) 0.5770(2) 0.0219(8) Uani 1 1 d . . . . . H40 H 0.836268 0.124566 0.609645 0.026 Uiso 1 1 calc R U . . . C34 C 0.6802(3) 0.7752(5) 0.1004(2) 0.0288(10) Uani 1 1 d . . . . . H34 H 0.720094 0.824366 0.068619 0.035 Uiso 1 1 calc R U . . . C7 C 0.5512(3) 0.6204(4) 0.77745(18) 0.0143(7) Uani 1 1 d . . . . . C38 C 0.6931(3) 0.3994(4) 0.56109(19) 0.0174(7) Uani 1 1 d . . . . . H38 H 0.664597 0.481016 0.583293 0.021 Uiso 1 1 calc R U . . . C30 C 0.7748(3) 0.5651(4) 0.34756(18) 0.0168(7) Uani 1 1 d . . . . . H30 H 0.784944 0.462123 0.351260 0.020 Uiso 1 1 calc R U . . . C18 C 0.3536(2) 1.0205(4) 0.38799(16) 0.0118(6) Uani 1 1 d . . . . . C33 C 0.6930(3) 0.6243(5) 0.1169(2) 0.0265(9) Uani 1 1 d . . . . . H33 H 0.740814 0.571709 0.095635 0.032 Uiso 1 1 calc R U . . . 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 Au2 0.01157(6) 0.01297(6) 0.00888(5) -0.00078(4) 0.00090(4) 0.00034(5) Au1 0.01367(6) 0.01074(6) 0.00947(5) -0.00129(4) -0.00094(4) 0.00089(5) S4 0.0161(5) 0.0114(4) 0.0135(3) -0.0015(3) -0.0002(3) 0.0022(3) S1 0.0117(4) 0.0207(5) 0.0114(3) 0.0003(3) 0.0009(3) 0.0012(4) S2 0.0173(5) 0.0183(4) 0.0117(4) -0.0032(3) 0.0018(3) 0.0028(4) P2 0.0112(4) 0.0118(4) 0.0092(3) 0.0000(3) 0.0005(3) 0.0010(3) P1 0.0128(4) 0.0107(4) 0.0089(3) -0.0008(3) 0.0001(3) -0.0008(3) S3 0.0124(4) 0.0149(4) 0.0143(3) -0.0034(3) 0.0018(3) 0.0009(3) C16 0.0154(19) 0.0159(19) 0.0156(15) 0.0005(12) 0.0009(13) 0.0044(14) C45 0.020(2) 0.023(2) 0.0286(19) 0.0013(14) -0.0015(16) -0.0108(17) C42 0.016(2) 0.0164(18) 0.0166(15) 0.0011(13) 0.0026(13) 0.0028(15) C47 0.023(2) 0.029(2) 0.0133(15) -0.0052(14) -0.0013(14) -0.0004(17) C4 0.017(2) 0.022(2) 0.0183(17) -0.0030(13) 0.0046(14) 0.0041(16) C24 0.0108(17) 0.0140(18) 0.0142(14) -0.0003(11) 0.0007(12) 0.0000(13) C23 0.017(2) 0.0144(19) 0.0162(15) -0.0037(11) 0.0048(14) -0.0026(14) C28 0.025(2) 0.0182(19) 0.0273(18) 0.0019(14) 0.0123(15) -0.0042(17) C1 0.0147(18) 0.0107(17) 0.0123(14) -0.0027(11) 0.0019(12) -0.0003(13) C13 0.0175(18) 0.0115(16) 0.0099(13) 0.0015(11) 0.0016(12) -0.0005(14) C32 0.0166(19) 0.028(2) 0.0159(14) 0.0012(13) 0.0034(13) -0.0020(16) C8 0.022(2) 0.0193(19) 0.0171(15) -0.0040(13) -0.0008(13) 0.0042(16) C37 0.0115(17) 0.0154(17) 0.0124(14) 0.0034(11) 0.0000(12) -0.0027(14) C25 0.0119(17) 0.0169(18) 0.0098(13) -0.0011(11) -0.0012(12) 0.0017(13) C22 0.019(2) 0.022(2) 0.0159(15) -0.0019(12) -0.0011(13) -0.0063(15) C43 0.0130(18) 0.0117(17) 0.0154(15) -0.0024(12) 0.0000(12) 0.0035(14) C35 0.043(3) 0.025(2) 0.026(2) 0.0071(16) 0.0051(19) -0.012(2) C3 0.0116(18) 0.025(2) 0.0212(16) 0.0009(13) -0.0012(13) 0.0027(15) C27 0.030(2) 0.0108(19) 0.0313(19) 0.0029(14) 0.0064(17) -0.0009(16) C12 0.0161(18) 0.0136(17) 0.0115(14) 0.0003(11) -0.0019(12) -0.0021(14) C49 0.0129(18) 0.0097(16) 0.0136(14) -0.0005(11) 0.0012(12) -0.0015(14) C44 0.019(2) 0.026(2) 0.0146(15) 0.0006(13) 0.0006(13) -0.0053(16) C5 0.0168(18) 0.0125(17) 0.0101(13) 0.0007(11) 0.0017(12) 0.0001(13) C11 0.022(2) 0.023(2) 0.0126(14) -0.0012(12) 0.0027(13) -0.0045(15) C26 0.018(2) 0.019(2) 0.0207(16) -0.0005(12) 0.0058(13) 0.0026(15) C14 0.0188(19) 0.0163(18) 0.0131(14) 0.0007(12) -0.0042(12) -0.0007(15) C36 0.028(2) 0.019(2) 0.0208(17) 0.0049(13) 0.0031(15) -0.0003(17) C31 0.0146(18) 0.022(2) 0.0103(14) 0.0006(12) -0.0034(12) -0.0054(14) C15 0.0124(17) 0.0211(19) 0.0139(14) -0.0009(12) -0.0034(12) 0.0015(14) C19 0.0115(17) 0.0111(16) 0.0138(14) -0.0023(11) 0.0015(12) -0.0012(14) C20 0.0133(19) 0.0124(17) 0.0216(16) 0.0015(12) -0.0013(13) -0.0020(15) C46 0.020(2) 0.019(2) 0.0239(17) -0.0102(13) -0.0042(15) -0.0031(16) C29 0.0163(19) 0.023(2) 0.0209(16) 0.0007(13) 0.0065(13) 0.0000(15) C41 0.023(2) 0.019(2) 0.0255(17) 0.0051(14) 0.0043(15) 0.0076(17) C6 0.0116(17) 0.0130(17) 0.0124(14) -0.0001(11) 0.0028(12) -0.0039(13) C9 0.032(2) 0.020(2) 0.0180(15) -0.0027(13) -0.0073(14) 0.0067(17) C48 0.021(2) 0.0220(19) 0.0137(15) -0.0021(12) 0.0015(13) -0.0041(16) C17 0.0170(19) 0.0131(18) 0.0102(14) -0.0005(11) 0.0023(12) 0.0004(14) C39 0.022(2) 0.024(2) 0.0132(15) 0.0050(12) -0.0036(14) -0.0057(16) C21 0.018(2) 0.0168(18) 0.0219(17) 0.0028(13) -0.0035(14) -0.0032(16) C10 0.031(2) 0.022(2) 0.0109(14) 0.0029(12) -0.0032(13) -0.0061(17) C2 0.0182(19) 0.0177(17) 0.0103(14) -0.0007(11) -0.0004(12) -0.0002(15) C40 0.019(2) 0.021(2) 0.0256(18) 0.0087(14) -0.0027(15) -0.0010(16) C34 0.029(2) 0.041(3) 0.0162(16) 0.0041(15) 0.0042(15) -0.016(2) C7 0.0160(18) 0.0149(18) 0.0111(13) -0.0012(11) -0.0022(12) -0.0010(14) C38 0.020(2) 0.0172(19) 0.0152(15) 0.0016(12) 0.0008(13) -0.0026(15) C30 0.0182(19) 0.0159(18) 0.0162(14) 0.0005(12) 0.0014(13) 0.0014(15) C18 0.0119(17) 0.0142(17) 0.0094(12) 0.0024(11) 0.0020(11) 0.0016(14) C33 0.018(2) 0.045(3) 0.0167(16) -0.0006(14) 0.0033(14) -0.0048(18) 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' Au Au -2.0133 8.8022 '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' 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 P2 Au2 Au1 85.79(2) . . ? C1 Au2 Au1 101.13(9) . . ? C1 Au2 P2 171.78(9) . . ? P1 Au1 Au2 88.236(19) . . ? C13 Au1 Au2 100.43(8) . . ? C13 Au1 P1 170.60(8) . . ? C24 S4 C17 100.11(16) . . ? C7 S1 C6 103.83(16) . . ? C12 S2 C5 103.25(15) . . ? C37 P2 Au2 111.80(11) . . ? C37 P2 C49 106.24(15) . . ? C25 P2 Au2 117.86(11) . . ? C25 P2 C37 104.29(16) . . ? C25 P2 C49 102.71(14) . . ? C49 P2 Au2 112.84(12) . . ? C43 P1 Au1 114.56(12) . . ? C43 P1 C49 102.64(16) . . ? C49 P1 Au1 117.27(10) . . ? C31 P1 Au1 109.39(12) . . ? C31 P1 C43 105.17(15) . . ? C31 P1 C49 106.85(16) . . ? C19 S3 C18 101.12(15) . . ? C15 C16 H16 120.4 . . ? C15 C16 C17 119.2(3) . . ? C17 C16 H16 120.4 . . ? C44 C45 H45 120.2 . . ? C46 C45 H45 120.2 . . ? C46 C45 C44 119.6(4) . . ? C37 C42 H42 119.7 . . ? C41 C42 H42 119.7 . . ? C41 C42 C37 120.6(3) . . ? C46 C47 H47 120.0 . . ? C46 C47 C48 120.0(3) . . ? C48 C47 H47 120.0 . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? C5 C4 C3 119.7(3) . . ? C23 C24 S4 120.1(3) . . ? C19 C24 S4 119.9(2) . . ? C19 C24 C23 120.0(3) . . ? C24 C23 H23 120.4 . . ? C22 C23 C24 119.2(3) . . ? C22 C23 H23 120.4 . . ? C27 C28 H28 120.1 . . ? C27 C28 C29 119.9(3) . . ? C29 C28 H28 120.1 . . ? C6 C1 Au2 120.3(3) . . ? C2 C1 Au2 122.9(2) . . ? C2 C1 C6 116.8(3) . . ? C14 C13 Au1 122.6(2) . . ? C14 C13 C18 115.5(3) . . ? C18 C13 Au1 121.8(3) . . ? C31 C32 H32 119.7 . . ? C31 C32 C33 120.6(4) . . ? C33 C32 H32 119.7 . . ? C9 C8 H8 119.6 . . ? C7 C8 H8 119.6 . . ? C7 C8 C9 120.9(3) . . ? C42 C37 P2 123.8(2) . . ? C42 C37 C38 118.9(3) . . ? C38 C37 P2 117.0(3) . . ? C26 C25 P2 119.6(3) . . ? C26 C25 C30 119.3(3) . . ? C30 C25 P2 120.9(3) . . ? C23 C22 H22 119.6 . . ? C21 C22 C23 120.8(3) . . ? C21 C22 H22 119.6 . . ? C44 C43 P1 118.6(2) . . ? C44 C43 C48 119.0(3) . . ? C48 C43 P1 122.3(3) . . ? C36 C35 H35 120.0 . . ? C34 C35 H35 120.0 . . ? C34 C35 C36 120.0(4) . . ? C4 C3 H3 120.2 . . ? C2 C3 C4 119.7(4) . . ? C2 C3 H3 120.2 . . ? C28 C27 H27 119.7 . . ? C28 C27 C26 120.7(4) . . ? C26 C27 H27 119.7 . . ? C11 C12 S2 119.4(3) . . ? C7 C12 S2 121.4(2) . . ? C7 C12 C11 119.1(3) . . ? P2 C49 P1 112.28(18) . . ? P2 C49 H49A 109.1 . . ? P2 C49 H49B 109.1 . . ? P1 C49 H49A 109.1 . . ? P1 C49 H49B 109.1 . . ? H49A C49 H49B 107.9 . . ? C45 C44 H44 119.7 . . ? C43 C44 C45 120.7(3) . . ? C43 C44 H44 119.7 . . ? C4 C5 S2 117.9(2) . . ? C4 C5 C6 120.1(3) . . ? C6 C5 S2 121.8(3) . . ? C12 C11 H11 119.9 . . ? C10 C11 C12 120.3(3) . . ? C10 C11 H11 119.9 . . ? C25 C26 C27 120.0(3) . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? C13 C14 H14 118.5 . . ? C15 C14 C13 122.9(3) . . ? C15 C14 H14 118.5 . . ? C35 C36 H36 119.9 . . ? C35 C36 C31 120.2(4) . . ? C31 C36 H36 119.9 . . ? C32 C31 P1 122.3(3) . . ? C32 C31 C36 118.9(3) . . ? C36 C31 P1 118.8(3) . . ? C16 C15 C14 120.2(3) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C24 C19 S3 120.7(2) . . ? C20 C19 S3 119.7(3) . . ? C20 C19 C24 119.6(3) . . ? C19 C20 H20 120.0 . . ? C21 C20 C19 120.0(3) . . ? C21 C20 H20 120.0 . . ? C45 C46 C47 120.6(3) . . ? C45 C46 H46 119.7 . . ? C47 C46 H46 119.7 . . ? C28 C29 H29 120.0 . . ? C28 C29 C30 120.0(3) . . ? C30 C29 H29 120.0 . . ? C42 C41 H41 120.1 . . ? C42 C41 C40 119.9(4) . . ? C40 C41 H41 120.1 . . ? C1 C6 S1 117.8(2) . . ? C5 C6 S1 120.9(2) . . ? C5 C6 C1 121.2(3) . . ? C8 C9 H9 120.2 . . ? C10 C9 C8 119.5(4) . . ? C10 C9 H9 120.2 . . ? C47 C48 C43 120.1(3) . . ? C47 C48 H48 119.9 . . ? C43 C48 H48 119.9 . . ? C16 C17 S4 118.7(3) . . ? C16 C17 C18 119.7(3) . . ? C18 C17 S4 121.5(3) . . ? C40 C39 H39 119.9 . . ? C38 C39 H39 119.9 . . ? C38 C39 C40 120.3(3) . . ? C22 C21 C20 120.3(3) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C11 C10 C9 120.6(3) . . ? C11 C10 H10 119.7 . . ? C9 C10 H10 119.7 . . ? C1 C2 H2 118.7 . . ? C3 C2 C1 122.6(3) . . ? C3 C2 H2 118.7 . . ? C41 C40 H40 120.0 . . ? C39 C40 C41 119.9(3) . . ? C39 C40 H40 120.0 . . ? C35 C34 H34 119.8 . . ? C35 C34 C33 120.4(4) . . ? C33 C34 H34 119.8 . . ? C8 C7 S1 118.6(3) . . ? C8 C7 C12 119.6(3) . . ? C12 C7 S1 121.8(3) . . ? C37 C38 H38 119.9 . . ? C39 C38 C37 120.3(4) . . ? C39 C38 H38 119.8 . . ? C25 C30 H30 119.9 . . ? C29 C30 C25 120.1(3) . . ? C29 C30 H30 119.9 . . ? C13 C18 S3 118.7(3) . . ? C17 C18 S3 119.0(3) . . ? C17 C18 C13 122.3(3) . . ? C32 C33 H33 120.1 . . ? C34 C33 C32 119.9(4) . . ? C34 C33 H33 120.1 . . ? 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 Au2 Au1 3.2171(3) . ? Au2 P2 2.2880(8) . ? Au2 C1 2.063(3) . ? Au1 P1 2.2963(9) . ? Au1 C13 2.052(3) . ? S4 C24 1.776(3) . ? S4 C17 1.779(4) . ? S1 C6 1.768(4) . ? S1 C7 1.768(3) . ? S2 C12 1.755(4) . ? S2 C5 1.773(3) . ? P2 C37 1.820(3) . ? P2 C25 1.818(4) . ? P2 C49 1.832(3) . ? P1 C43 1.816(4) . ? P1 C49 1.840(3) . ? P1 C31 1.811(4) . ? S3 C19 1.769(3) . ? S3 C18 1.776(3) . ? C16 H16 0.9300 . ? C16 C15 1.388(5) . ? C16 C17 1.392(5) . ? C45 H45 0.9300 . ? C45 C44 1.399(5) . ? C45 C46 1.379(5) . ? C42 H42 0.9300 . ? C42 C37 1.392(5) . ? C42 C41 1.388(5) . ? C47 H47 0.9300 . ? C47 C46 1.381(6) . ? C47 C48 1.394(5) . ? C4 H4 0.9300 . ? C4 C3 1.397(5) . ? C4 C5 1.383(5) . ? C24 C23 1.402(4) . ? C24 C19 1.396(5) . ? C23 H23 0.9300 . ? C23 C22 1.385(5) . ? C28 H28 0.9300 . ? C28 C27 1.379(6) . ? C28 C29 1.382(5) . ? C1 C6 1.411(4) . ? C1 C2 1.396(5) . ? C13 C14 1.391(5) . ? C13 C18 1.419(4) . ? C32 H32 0.9300 . ? C32 C31 1.389(5) . ? C32 C33 1.391(5) . ? C8 H8 0.9300 . ? C8 C9 1.392(5) . ? C8 C7 1.383(5) . ? C37 C38 1.402(4) . ? C25 C26 1.380(5) . ? C25 C30 1.403(5) . ? C22 H22 0.9300 . ? C22 C21 1.375(5) . ? C43 C44 1.387(5) . ? C43 C48 1.402(4) . ? C35 H35 0.9300 . ? C35 C36 1.392(6) . ? C35 C34 1.379(7) . ? C3 H3 0.9300 . ? C3 C2 1.384(5) . ? C27 H27 0.9300 . ? C27 C26 1.388(5) . ? C12 C11 1.408(4) . ? C12 C7 1.402(5) . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C44 H44 0.9300 . ? C5 C6 1.404(5) . ? C11 H11 0.9300 . ? C11 C10 1.376(5) . ? C26 H26 0.9300 . ? C14 H14 0.9300 . ? C14 C15 1.389(5) . ? C36 H36 0.9300 . ? C36 C31 1.400(5) . ? C15 H15 0.9300 . ? C19 C20 1.391(5) . ? C20 H20 0.9300 . ? C20 C21 1.387(5) . ? C46 H46 0.9300 . ? C29 H29 0.9300 . ? C29 C30 1.387(5) . ? C41 H41 0.9300 . ? C41 C40 1.390(5) . ? C9 H9 0.9300 . ? C9 C10 1.382(5) . ? C48 H48 0.9300 . ? C17 C18 1.395(5) . ? C39 H39 0.9300 . ? C39 C40 1.386(6) . ? C39 C38 1.385(5) . ? C21 H21 0.9300 . ? C10 H10 0.9300 . ? C2 H2 0.9300 . ? C40 H40 0.9300 . ? C34 H34 0.9300 . ? C34 C33 1.381(6) . ? C38 H38 0.9300 . ? C30 H30 0.9300 . ? C33 H33 0.9300 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Au2 P2 C37 C42 154.0(3) . . . . ? Au2 P2 C37 C38 -32.1(3) . . . . ? Au2 P2 C25 C26 -16.3(3) . . . . ? Au2 P2 C25 C30 168.4(2) . . . . ? Au2 P2 C49 P1 57.48(19) . . . . ? Au2 C1 C6 S1 5.6(4) . . . . ? Au2 C1 C6 C5 -178.6(2) . . . . ? Au2 C1 C2 C3 177.7(3) . . . . ? Au1 P1 C43 C44 -66.8(3) . . . . ? Au1 P1 C43 C48 108.3(3) . . . . ? Au1 P1 C49 P2 -38.7(2) . . . . ? Au1 P1 C31 C32 170.7(2) . . . . ? Au1 P1 C31 C36 -11.3(3) . . . . ? Au1 C13 C14 C15 178.5(2) . . . . ? Au1 C13 C18 S3 1.5(3) . . . . ? Au1 C13 C18 C17 -179.9(2) . . . . ? S4 C24 C23 C22 179.7(3) . . . . ? S4 C24 C19 S3 1.6(4) . . . . ? S4 C24 C19 C20 -177.5(3) . . . . ? S4 C17 C18 S3 2.6(4) . . . . ? S4 C17 C18 C13 -176.0(2) . . . . ? S2 C12 C11 C10 -173.3(3) . . . . ? S2 C12 C7 S1 -1.7(4) . . . . ? S2 C12 C7 C8 175.2(3) . . . . ? S2 C5 C6 S1 0.8(4) . . . . ? S2 C5 C6 C1 -174.9(3) . . . . ? P2 C37 C38 C39 -173.7(3) . . . . ? P2 C25 C26 C27 -174.6(3) . . . . ? P2 C25 C30 C29 174.8(2) . . . . ? P1 C43 C44 C45 176.6(3) . . . . ? P1 C43 C48 C47 -176.3(3) . . . . ? S3 C19 C20 C21 177.1(3) . . . . ? C16 C17 C18 S3 179.3(2) . . . . ? C16 C17 C18 C13 0.7(5) . . . . ? C42 C37 C38 C39 0.4(5) . . . . ? C42 C41 C40 C39 0.2(6) . . . . ? C4 C3 C2 C1 1.3(6) . . . . ? C4 C5 C6 S1 176.1(3) . . . . ? C4 C5 C6 C1 0.4(5) . . . . ? C24 S4 C17 C16 136.4(3) . . . . ? C24 S4 C17 C18 -46.9(3) . . . . ? C24 C23 C22 C21 -0.6(6) . . . . ? C24 C19 C20 C21 -3.7(5) . . . . ? C23 C24 C19 S3 -177.7(3) . . . . ? C23 C24 C19 C20 3.2(5) . . . . ? C23 C22 C21 C20 0.1(6) . . . . ? C28 C27 C26 C25 0.0(6) . . . . ? C28 C29 C30 C25 -0.4(5) . . . . ? C13 C14 C15 C16 2.1(5) . . . . ? C8 C9 C10 C11 -0.1(6) . . . . ? C37 P2 C25 C26 -140.9(3) . . . . ? C37 P2 C25 C30 43.8(3) . . . . ? C37 P2 C49 P1 -179.68(17) . . . . ? C37 C42 C41 C40 1.3(6) . . . . ? C25 P2 C37 C42 -77.6(3) . . . . ? C25 P2 C37 C38 96.3(3) . . . . ? C25 P2 C49 P1 -70.5(2) . . . . ? C43 P1 C49 P2 -165.18(18) . . . . ? C43 P1 C31 C32 -65.8(3) . . . . ? C43 P1 C31 C36 112.2(3) . . . . ? C35 C36 C31 P1 -178.4(3) . . . . ? C35 C36 C31 C32 -0.3(6) . . . . ? C35 C34 C33 C32 -0.8(6) . . . . ? C3 C4 C5 S2 173.9(3) . . . . ? C3 C4 C5 C6 -1.6(6) . . . . ? C27 C28 C29 C30 1.2(5) . . . . ? C12 S2 C5 C4 144.7(3) . . . . ? C12 S2 C5 C6 -39.9(3) . . . . ? C12 C11 C10 C9 -1.7(6) . . . . ? C49 P2 C37 C42 30.5(3) . . . . ? C49 P2 C37 C38 -155.6(3) . . . . ? C49 P2 C25 C26 108.4(3) . . . . ? C49 P2 C25 C30 -66.9(3) . . . . ? C49 P1 C43 C44 61.4(3) . . . . ? C49 P1 C43 C48 -123.4(3) . . . . ? C49 P1 C31 C32 42.8(3) . . . . ? C49 P1 C31 C36 -139.2(3) . . . . ? C44 C45 C46 C47 1.1(6) . . . . ? C44 C43 C48 C47 -1.2(6) . . . . ? C5 S2 C12 C11 -145.3(3) . . . . ? C5 S2 C12 C7 40.2(3) . . . . ? C5 C4 C3 C2 0.8(6) . . . . ? C11 C12 C7 S1 -176.2(3) . . . . ? C11 C12 C7 C8 0.7(5) . . . . ? C26 C25 C30 C29 -0.6(5) . . . . ? C14 C13 C18 S3 -175.9(2) . . . . ? C14 C13 C18 C17 2.7(4) . . . . ? C36 C35 C34 C33 1.6(6) . . . . ? C31 P1 C43 C44 173.0(3) . . . . ? C31 P1 C43 C48 -11.8(3) . . . . ? C31 P1 C49 P2 84.4(2) . . . . ? C31 C32 C33 C34 -0.5(5) . . . . ? C15 C16 C17 S4 173.9(2) . . . . ? C15 C16 C17 C18 -2.9(5) . . . . ? C19 S3 C18 C13 -137.7(2) . . . . ? C19 S3 C18 C17 43.7(3) . . . . ? C19 C24 C23 C22 -1.0(5) . . . . ? C19 C20 C21 C22 2.1(6) . . . . ? C46 C45 C44 C43 -1.2(6) . . . . ? C46 C47 C48 C43 1.1(6) . . . . ? C29 C28 C27 C26 -1.0(6) . . . . ? C41 C42 C37 P2 172.2(3) . . . . ? C41 C42 C37 C38 -1.6(5) . . . . ? C6 S1 C7 C8 145.1(3) . . . . ? C6 S1 C7 C12 -37.9(3) . . . . ? C6 C1 C2 C3 -2.4(5) . . . . ? C9 C8 C7 S1 174.6(3) . . . . ? C9 C8 C7 C12 -2.4(5) . . . . ? C48 C47 C46 C45 -1.0(6) . . . . ? C48 C43 C44 C45 1.3(6) . . . . ? C17 S4 C24 C23 -136.6(3) . . . . ? C17 S4 C24 C19 44.1(3) . . . . ? C17 C16 C15 C14 1.5(5) . . . . ? C2 C1 C6 S1 -174.2(3) . . . . ? C2 C1 C6 C5 1.5(5) . . . . ? C40 C39 C38 C37 1.0(6) . . . . ? C34 C35 C36 C31 -1.0(6) . . . . ? C7 S1 C6 C1 -146.1(3) . . . . ? C7 S1 C6 C5 38.1(3) . . . . ? C7 C8 C9 C10 2.1(6) . . . . ? C7 C12 C11 C10 1.3(5) . . . . ? C38 C39 C40 C41 -1.3(6) . . . . ? C30 C25 C26 C27 0.8(5) . . . . ? C18 S3 C19 C24 -46.5(3) . . . . ? C18 S3 C19 C20 132.7(3) . . . . ? C18 C13 C14 C15 -4.1(5) . . . . ? C33 C32 C31 P1 179.0(3) . . . . ? C33 C32 C31 C36 1.0(5) . . . . ?