# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Igor Koshevoy' _publ_contact_author_email igor.koshevoy@uef.fi _publ_section_title ; Synthesis, structural characterization, photophysical properties and theoretical analysis of gold(I) thiolate-phosphine complexes ; _publ_author_name I.Koshevoy # Attachment '- all_revised.cif' #Synthesis, structural characterization, photophysical properties and #theoretical analysis of gold(I) thiolate-phosphine complexes #Igor O. Koshevoy, Ekaterina S. Smirnova, Matti Haukka, Antonio Laguna, #Jessica Camara Chueca, Tapani A. Pakkanen, Sergey P. Tunik, Isaura Ospino, #Olga Crespo data_1 _database_code_depnum_ccdc_archive 'CCDC 817752' #TrackingRef '- all_revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C42 H34 Au2 P2 S2), 0.5(C6 H14), 3(C H2 Cl2)' _chemical_formula_sum 'C90 H81 Au4 Cl6 P4 S4' _chemical_formula_weight 2415.23 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' 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' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.7048(6) _cell_length_b 16.7988(4) _cell_length_c 16.8964(6) _cell_angle_alpha 78.948(2) _cell_angle_beta 68.399(2) _cell_angle_gamma 79.416(2) _cell_volume 4293.4(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 163518 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 28.70 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.868 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2326 _exptl_absorpt_coefficient_mu 7.217 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1299 _exptl_absorpt_correction_T_max 0.3638 _exptl_absorpt_process_details 'SADABS v.2.10 (Sheldrick, 2003)' _publ_section_exptl_refinement ; The geometry of CH~2~Cl~2~ solvent molecule was restrained by fixing C-Cl and Cl-Cl distances. The CH2Cl2 carbon (C45) was further restrained so that its Uij components approximate to isotropic behavior. Hydrogen atoms were positioned geometrically and were also constrained to ride on their parent atoms, with C---H = 0.95-0.99 \%A, and U~iso~ = 1.2-1.5 U~eq~(parent atom). The highest peak is located 1.30 \%A from atom H54B and the deepest hole is located 0.70 \%A from atom Cl6. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 76565 _diffrn_reflns_av_R_equivalents 0.0448 _diffrn_reflns_av_sigmaI/netI 0.0494 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 27.50 _reflns_number_total 19581 _reflns_number_gt 15643 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond v.3.1e (Brandenburg, 2007)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+25.4717P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19581 _refine_ls_number_parameters 975 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0658 _refine_ls_R_factor_gt 0.0478 _refine_ls_wR_factor_ref 0.1380 _refine_ls_wR_factor_gt 0.1223 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.286639(17) 0.356847(16) 0.003780(17) 0.02225(8) Uani 1 1 d . . . Au2 Au 0.402251(16) 0.245093(15) 0.107364(16) 0.02091(7) Uani 1 1 d . . . Cl1 Cl 0.4611(2) 0.7361(2) 0.4959(3) 0.0782(9) Uani 1 1 d . . . Cl2 Cl 0.5532(2) 0.5875(2) 0.42743(19) 0.0671(8) Uani 1 1 d . . . Cl3 Cl 0.98019(19) 0.7515(2) 0.14428(18) 0.0639(7) Uani 1 1 d . . . Cl4 Cl 0.9589(2) 0.90203(17) 0.03257(18) 0.0602(7) Uani 1 1 d . . . Cl5 Cl 0.9467(5) 0.2851(4) 0.0968(5) 0.179(3) Uani 1 1 d D . . Cl6 Cl 1.0557(6) 0.3990(5) -0.0121(6) 0.210(4) Uani 1 1 d D . . S1 S 0.24693(13) 0.22899(11) 0.01695(12) 0.0275(4) Uani 1 1 d . . . S2 S 0.28956(11) 0.30478(11) 0.21403(11) 0.0244(4) Uani 1 1 d . . . P1 P 0.31338(12) 0.48692(11) -0.00674(11) 0.0219(4) Uani 1 1 d . . . P2 P 0.51408(11) 0.18764(11) 0.00301(11) 0.0204(3) Uani 1 1 d . . . C1 C 0.2876(5) 0.1981(4) -0.0865(5) 0.0248(15) Uani 1 1 d . . . C2 C 0.2933(5) 0.1155(5) -0.0914(6) 0.0329(17) Uani 1 1 d . . . H2 H 0.2759 0.0780 -0.0402 0.039 Uiso 1 1 calc R . . C3 C 0.3248(6) 0.0872(5) -0.1718(6) 0.0381(19) Uani 1 1 d . . . H3 H 0.3292 0.0306 -0.1746 0.046 Uiso 1 1 calc R . . C4 C 0.3492(6) 0.1408(5) -0.2462(6) 0.0378(19) Uani 1 1 d . . . H4 H 0.3701 0.1218 -0.3006 0.045 Uiso 1 1 calc R . . C5 C 0.3429(6) 0.2235(6) -0.2407(6) 0.0379(19) Uani 1 1 d . . . H5 H 0.3605 0.2607 -0.2921 0.045 Uiso 1 1 calc R . . C6 C 0.3117(6) 0.2525(5) -0.1631(5) 0.0330(17) Uani 1 1 d . . . H6 H 0.3064 0.3095 -0.1611 0.040 Uiso 1 1 calc R . . C7 C 0.2368(5) 0.5368(4) 0.0840(4) 0.0228(14) Uani 1 1 d . . . C8 C 0.1518(5) 0.5180(5) 0.1181(5) 0.0303(16) Uani 1 1 d . . . H8 H 0.1340 0.4823 0.0922 0.036 Uiso 1 1 calc R . . C9 C 0.0938(6) 0.5511(5) 0.1890(5) 0.0374(19) Uani 1 1 d . . . H9 H 0.0359 0.5381 0.2118 0.045 Uiso 1 1 calc R . . C10 C 0.1186(5) 0.6030(5) 0.2277(5) 0.0307(17) Uani 1 1 d . . . H10 H 0.0787 0.6245 0.2777 0.037 Uiso 1 1 calc R . . C11 C 0.2022(6) 0.6234(5) 0.1927(5) 0.0372(19) Uani 1 1 d . . . H11 H 0.2191 0.6605 0.2178 0.045 Uiso 1 1 calc R . . C12 C 0.2615(5) 0.5902(4) 0.1216(5) 0.0299(17) Uani 1 1 d . . . H12 H 0.3191 0.6039 0.0985 0.036 Uiso 1 1 calc R . . C13 C 0.3070(5) 0.5499(5) -0.1049(5) 0.0268(15) Uani 1 1 d . . . C14 C 0.3230(5) 0.5125(5) -0.1766(5) 0.0312(17) Uani 1 1 d . . . H14 H 0.3350 0.4547 -0.1730 0.037 Uiso 1 1 calc R . . C15 C 0.3215(6) 0.5588(5) -0.2532(5) 0.0369(19) Uani 1 1 d . . . H15 H 0.3330 0.5325 -0.3020 0.044 Uiso 1 1 calc R . . C16 C 0.3033(6) 0.6431(5) -0.2595(5) 0.0361(18) Uani 1 1 d . . . H16 H 0.3020 0.6746 -0.3122 0.043 Uiso 1 1 calc R . . C17 C 0.2872(6) 0.6809(5) -0.1882(5) 0.0355(18) Uani 1 1 d . . . H17 H 0.2743 0.7386 -0.1918 0.043 Uiso 1 1 calc R . . C18 C 0.2898(5) 0.6349(5) -0.1117(5) 0.0301(16) Uani 1 1 d . . . H18 H 0.2798 0.6614 -0.0635 0.036 Uiso 1 1 calc R . . C19 C 0.4183(5) 0.4967(4) -0.0051(4) 0.0228(14) Uani 1 1 d . . . C20 C 0.4397(4) 0.4575(4) 0.0673(4) 0.0201(13) Uani 1 1 d . . . H20 H 0.3984 0.4285 0.1135 0.024 Uiso 1 1 calc R . . C21 C 0.4796(5) 0.5395(4) -0.0721(4) 0.0228(14) Uani 1 1 d . . . H21 H 0.4661 0.5667 -0.1212 0.027 Uiso 1 1 calc R . . C22 C 0.3374(4) 0.3553(4) 0.2646(4) 0.0224(14) Uani 1 1 d . . . C23 C 0.4190(5) 0.3291(5) 0.2726(5) 0.0301(16) Uani 1 1 d . . . H23 H 0.4521 0.2812 0.2495 0.036 Uiso 1 1 calc R . . C24 C 0.4521(6) 0.3716(6) 0.3134(5) 0.0383(19) Uani 1 1 d . . . H24 H 0.5077 0.3531 0.3179 0.046 Uiso 1 1 calc R . . C25 C 0.4042(6) 0.4413(5) 0.3477(5) 0.038(2) Uani 1 1 d . . . H25 H 0.4271 0.4709 0.3753 0.046 Uiso 1 1 calc R . . C26 C 0.3227(6) 0.4675(5) 0.3417(5) 0.039(2) Uani 1 1 d . . . H26 H 0.2893 0.5143 0.3669 0.047 Uiso 1 1 calc R . . C27 C 0.2895(5) 0.4266(5) 0.2995(5) 0.0296(16) Uani 1 1 d . . . H27 H 0.2345 0.4463 0.2940 0.035 Uiso 1 1 calc R . . C28 C 0.6188(5) 0.1832(4) 0.0140(4) 0.0221(14) Uani 1 1 d . . . C29 C 0.6242(5) 0.1568(5) 0.0966(5) 0.0309(17) Uani 1 1 d . . . H29 H 0.5734 0.1469 0.1448 0.037 Uiso 1 1 calc R . . C30 C 0.7050(5) 0.1453(5) 0.1064(5) 0.0341(18) Uani 1 1 d . . . H30 H 0.7094 0.1252 0.1614 0.041 Uiso 1 1 calc R . . C31 C 0.7779(5) 0.1626(5) 0.0381(5) 0.0327(17) Uani 1 1 d . . . H31 H 0.8324 0.1554 0.0460 0.039 Uiso 1 1 calc R . . C32 C 0.7726(5) 0.1907(5) -0.0426(5) 0.0330(18) Uani 1 1 d . . . H32 H 0.8233 0.2036 -0.0897 0.040 Uiso 1 1 calc R . . C33 C 0.6932(5) 0.2001(4) -0.0548(5) 0.0260(15) Uani 1 1 d . . . H33 H 0.6900 0.2183 -0.1105 0.031 Uiso 1 1 calc R . . C34 C 0.5271(4) 0.2411(4) -0.1040(4) 0.0220(14) Uani 1 1 d . . . C35 C 0.5281(5) 0.3252(5) -0.1150(5) 0.0305(17) Uani 1 1 d . . . H35 H 0.5180 0.3518 -0.0668 0.037 Uiso 1 1 calc R . . C36 C 0.5438(6) 0.3705(5) -0.1960(5) 0.0336(18) Uani 1 1 d . . . H36 H 0.5467 0.4275 -0.2038 0.040 Uiso 1 1 calc R . . C37 C 0.5553(5) 0.3312(5) -0.2656(5) 0.0322(17) Uani 1 1 d . . . H37 H 0.5657 0.3618 -0.3211 0.039 Uiso 1 1 calc R . . C38 C 0.5517(6) 0.2492(5) -0.2546(5) 0.0353(18) Uani 1 1 d . . . H38 H 0.5586 0.2233 -0.3024 0.042 Uiso 1 1 calc R . . C39 C 0.5381(5) 0.2030(5) -0.1739(5) 0.0297(16) Uani 1 1 d . . . H39 H 0.5364 0.1458 -0.1669 0.036 Uiso 1 1 calc R . . C40 C 0.5071(5) 0.0815(4) 0.0004(5) 0.0251(15) Uani 1 1 d . . . C41 C 0.5805(5) 0.0264(5) -0.0305(5) 0.0278(16) Uani 1 1 d . . . H41 H 0.6364 0.0442 -0.0510 0.033 Uiso 1 1 calc R . . C42 C 0.4267(5) 0.0539(4) 0.0320(5) 0.0270(16) Uani 1 1 d . . . H42 H 0.3760 0.0904 0.0548 0.032 Uiso 1 1 calc R . . C43 C 0.4584(7) 0.6305(7) 0.5028(7) 0.059(3) Uani 1 1 d . . . H43A H 0.4540 0.6034 0.5615 0.070 Uiso 1 1 calc R . . H43B H 0.4068 0.6217 0.4915 0.070 Uiso 1 1 calc R . . C44 C 0.9130(7) 0.8149(7) 0.0955(7) 0.057(3) Uani 1 1 d . . . H44A H 0.8578 0.8322 0.1404 0.068 Uiso 1 1 calc R . . H44B H 0.8993 0.7839 0.0588 0.068 Uiso 1 1 calc R . . C45 C 0.9525(5) 0.3820(9) 0.0326(15) 0.33(3) Uani 1 1 d DU . . H45A H 0.9278 0.3832 -0.0127 0.396 Uiso 1 1 calc R . . H45B H 0.9185 0.4251 0.0685 0.396 Uiso 1 1 calc R . . C46 C 0.5794(9) 0.1252(9) 0.3370(8) 0.078(4) Uani 1 1 d . . . H46A H 0.6317 0.1280 0.3493 0.117 Uiso 1 1 calc R . . H46B H 0.5597 0.1793 0.3119 0.117 Uiso 1 1 calc R . . H46C H 0.5926 0.0860 0.2965 0.117 Uiso 1 1 calc R . . C47 C 0.5104(9) 0.0985(8) 0.4176(9) 0.075(4) Uani 1 1 d . . . H47A H 0.4977 0.1379 0.4587 0.090 Uiso 1 1 calc R . . H47B H 0.4568 0.0984 0.4054 0.090 Uiso 1 1 calc R . . C48 C 0.5356(8) 0.0160(9) 0.4572(7) 0.068(3) Uani 1 1 d . . . H48A H 0.5892 0.0166 0.4692 0.082 Uiso 1 1 calc R . . H48B H 0.5491 -0.0229 0.4154 0.082 Uiso 1 1 calc R . . Au1B Au 0.208048(17) -0.223073(16) 0.502280(18) 0.02371(8) Uani 1 1 d . . . Au2B Au 0.097716(17) -0.250687(15) 0.392919(16) 0.02171(8) Uani 1 1 d . . . S1B S 0.25172(13) -0.35856(11) 0.48225(14) 0.0308(4) Uani 1 1 d . . . S2B S 0.21886(11) -0.19625(11) 0.29401(11) 0.0250(4) Uani 1 1 d . . . P1B P 0.18245(12) -0.08805(11) 0.51525(11) 0.0214(4) Uani 1 1 d . . . P2B P -0.02001(12) -0.30469(10) 0.49071(11) 0.0205(3) Uani 1 1 d . . . C1B C 0.2108(5) -0.4214(5) 0.5824(6) 0.0346(18) Uani 1 1 d . . . C2B C 0.2396(6) -0.5050(5) 0.5836(6) 0.039(2) Uani 1 1 d . . . H2B H 0.2793 -0.5254 0.5329 0.047 Uiso 1 1 calc R . . C3B C 0.2101(6) -0.5584(5) 0.6590(7) 0.043(2) Uani 1 1 d . . . H3B H 0.2294 -0.6152 0.6593 0.052 Uiso 1 1 calc R . . C4B C 0.1528(6) -0.5293(6) 0.7337(7) 0.047(2) Uani 1 1 d . . . H4B H 0.1338 -0.5657 0.7856 0.057 Uiso 1 1 calc R . . C5B C 0.1235(6) -0.4465(6) 0.7315(7) 0.047(2) Uani 1 1 d . . . H5B H 0.0835 -0.4262 0.7821 0.056 Uiso 1 1 calc R . . C6B C 0.1520(5) -0.3929(5) 0.6562(6) 0.0371(19) Uani 1 1 d . . . H6B H 0.1309 -0.3364 0.6555 0.045 Uiso 1 1 calc R . . C7B C 0.2627(5) -0.0321(4) 0.4294(4) 0.0237(14) Uani 1 1 d . . . C8B C 0.2437(5) 0.0487(5) 0.3973(5) 0.0288(16) Uani 1 1 d . . . H8B H 0.1884 0.0777 0.4234 0.035 Uiso 1 1 calc R . . C9B C 0.3050(6) 0.0877(5) 0.3271(6) 0.0371(19) Uani 1 1 d . . . H9B H 0.2914 0.1429 0.3051 0.045 Uiso 1 1 calc R . . C10B C 0.3862(5) 0.0454(5) 0.2895(6) 0.0354(19) Uani 1 1 d . . . H10B H 0.4276 0.0718 0.2410 0.043 Uiso 1 1 calc R . . C11B C 0.4075(5) -0.0343(5) 0.3215(5) 0.0340(18) Uani 1 1 d . . . H11B H 0.4640 -0.0619 0.2969 0.041 Uiso 1 1 calc R . . C12B C 0.3455(5) -0.0738(5) 0.3902(5) 0.0287(16) Uani 1 1 d . . . H12B H 0.3591 -0.1294 0.4109 0.034 Uiso 1 1 calc R . . C13B C 0.1824(5) -0.0664(4) 0.6164(5) 0.0252(15) Uani 1 1 d . . . C14B C 0.2048(6) 0.0062(5) 0.6250(5) 0.0319(17) Uani 1 1 d . . . H14B H 0.2265 0.0449 0.5758 0.038 Uiso 1 1 calc R . . C15B C 0.1954(6) 0.0217(6) 0.7057(6) 0.041(2) Uani 1 1 d . . . H15B H 0.2105 0.0716 0.7116 0.050 Uiso 1 1 calc R . . C16B C 0.1645(6) -0.0341(6) 0.7778(5) 0.039(2) Uani 1 1 d . . . H16B H 0.1587 -0.0228 0.8327 0.047 Uiso 1 1 calc R . . C17B C 0.1422(6) -0.1061(6) 0.7697(5) 0.0375(19) Uani 1 1 d . . . H17B H 0.1203 -0.1443 0.8193 0.045 Uiso 1 1 calc R . . C18B C 0.1514(5) -0.1231(5) 0.6904(5) 0.0328(17) Uani 1 1 d . . . H18B H 0.1367 -0.1735 0.6853 0.039 Uiso 1 1 calc R . . C19B C 0.0793(5) -0.0353(4) 0.5086(4) 0.0218(14) Uani 1 1 d . . . C20B C 0.0629(4) -0.0394(4) 0.4342(4) 0.0210(14) Uani 1 1 d . . . H20B H 0.1057 -0.0662 0.3892 0.025 Uiso 1 1 calc R . . C21B C 0.0175(5) 0.0037(4) 0.5738(5) 0.0247(15) Uani 1 1 d . . . H21B H 0.0291 0.0064 0.6242 0.030 Uiso 1 1 calc R . . C22B C 0.1780(5) -0.1061(5) 0.2396(4) 0.0265(15) Uani 1 1 d . . . C23B C 0.1034(5) -0.0985(5) 0.2200(5) 0.0302(16) Uani 1 1 d . . . H23B H 0.0706 -0.1433 0.2370 0.036 Uiso 1 1 calc R . . C24B C 0.0756(5) -0.0273(5) 0.1763(5) 0.0351(18) Uani 1 1 d . . . H24B H 0.0245 -0.0238 0.1630 0.042 Uiso 1 1 calc R . . C25B C 0.1227(6) 0.0400(5) 0.1514(5) 0.0370(19) Uani 1 1 d . . . H25B H 0.1043 0.0891 0.1207 0.044 Uiso 1 1 calc R . . C26B C 0.1964(5) 0.0335(5) 0.1724(5) 0.0335(18) Uani 1 1 d . . . H26B H 0.2281 0.0790 0.1570 0.040 Uiso 1 1 calc R . . C27B C 0.2249(5) -0.0389(5) 0.2160(5) 0.0298(17) Uani 1 1 d . . . H27B H 0.2759 -0.0426 0.2297 0.036 Uiso 1 1 calc R . . C28B C -0.0404(4) -0.2849(4) 0.5988(5) 0.0224(14) Uani 1 1 d . . . C29B C -0.0579(5) -0.3438(5) 0.6701(5) 0.0292(16) Uani 1 1 d . . . H29B H -0.0585 -0.3987 0.6639 0.035 Uiso 1 1 calc R . . C30B C -0.0748(5) -0.3227(5) 0.7513(5) 0.0302(16) Uani 1 1 d . . . H30B H -0.0865 -0.3635 0.8001 0.036 Uiso 1 1 calc R . . C31B C -0.0745(5) -0.2436(5) 0.7615(5) 0.0294(16) Uani 1 1 d . . . H31B H -0.0860 -0.2296 0.8169 0.035 Uiso 1 1 calc R . . C32B C -0.0573(5) -0.1844(5) 0.6899(5) 0.0325(18) Uani 1 1 d . . . H32B H -0.0578 -0.1294 0.6966 0.039 Uiso 1 1 calc R . . C33B C -0.0393(5) -0.2045(5) 0.6082(5) 0.0276(16) Uani 1 1 d . . . H33B H -0.0263 -0.1637 0.5594 0.033 Uiso 1 1 calc R . . C34B C -0.1209(4) -0.2680(4) 0.4712(4) 0.0196(13) Uani 1 1 d . . . C35B C -0.2003(5) -0.2578(4) 0.5383(5) 0.0276(15) Uani 1 1 d . . . H35B H -0.2020 -0.2660 0.5961 0.033 Uiso 1 1 calc R . . C36B C -0.2759(5) -0.2357(5) 0.5203(5) 0.0314(17) Uani 1 1 d . . . H36B H -0.3295 -0.2278 0.5661 0.038 Uiso 1 1 calc R . . C37B C -0.2755(5) -0.2250(5) 0.4370(5) 0.0307(16) Uani 1 1 d . . . H37B H -0.3283 -0.2111 0.4256 0.037 Uiso 1 1 calc R . . C38B C -0.1965(5) -0.2348(5) 0.3701(5) 0.0315(17) Uani 1 1 d . . . H38B H -0.1955 -0.2271 0.3126 0.038 Uiso 1 1 calc R . . C39B C -0.1198(5) -0.2556(4) 0.3866(5) 0.0272(15) Uani 1 1 d . . . H39B H -0.0662 -0.2614 0.3404 0.033 Uiso 1 1 calc R . . C40B C -0.0101(5) -0.4152(4) 0.4962(5) 0.0239(14) Uani 1 1 d . . . C41B C -0.0821(5) -0.4559(4) 0.5134(5) 0.0249(15) Uani 1 1 d . . . H41B H -0.1379 -0.4257 0.5218 0.030 Uiso 1 1 calc R . . C42B C -0.0716(4) -0.5402(4) 0.5180(5) 0.0257(15) Uani 1 1 d . . . H42B H -0.1207 -0.5677 0.5310 0.031 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.02183(14) 0.01981(14) 0.02459(14) -0.00473(10) -0.00508(11) -0.00577(10) Au2 0.02059(14) 0.01845(14) 0.02047(13) -0.00464(10) -0.00200(10) -0.00322(10) Cl1 0.080(2) 0.0654(19) 0.100(2) -0.0138(17) -0.044(2) -0.0053(16) Cl2 0.0550(16) 0.0737(19) 0.0606(16) -0.0044(14) -0.0131(13) 0.0016(14) Cl3 0.0543(16) 0.082(2) 0.0512(15) -0.0028(13) -0.0209(13) -0.0002(14) Cl4 0.0694(18) 0.0558(15) 0.0561(15) -0.0061(12) -0.0214(13) -0.0110(13) Cl5 0.156(6) 0.187(7) 0.195(7) -0.043(6) -0.074(5) 0.022(5) Cl6 0.201(8) 0.198(8) 0.247(10) -0.093(7) -0.083(8) 0.014(6) S1 0.0332(10) 0.0197(8) 0.0273(9) -0.0036(7) -0.0048(8) -0.0092(7) S2 0.0213(8) 0.0248(9) 0.0237(8) -0.0072(7) -0.0020(7) -0.0028(7) P1 0.0195(8) 0.0217(9) 0.0230(8) -0.0050(7) -0.0031(7) -0.0061(7) P2 0.0194(8) 0.0183(8) 0.0214(8) -0.0046(6) -0.0034(7) -0.0028(6) C1 0.021(3) 0.024(4) 0.030(4) -0.010(3) -0.006(3) -0.003(3) C2 0.037(4) 0.022(4) 0.041(4) -0.008(3) -0.013(4) -0.004(3) C3 0.050(5) 0.027(4) 0.046(5) -0.012(4) -0.026(4) 0.002(4) C4 0.035(4) 0.045(5) 0.038(4) -0.019(4) -0.015(4) 0.004(4) C5 0.040(5) 0.045(5) 0.034(4) -0.002(4) -0.020(4) -0.007(4) C6 0.041(5) 0.026(4) 0.038(4) -0.008(3) -0.017(4) -0.007(3) C7 0.026(4) 0.022(3) 0.018(3) -0.005(3) -0.002(3) -0.007(3) C8 0.033(4) 0.028(4) 0.027(4) -0.004(3) -0.005(3) -0.011(3) C9 0.029(4) 0.036(5) 0.038(4) -0.004(4) 0.000(4) -0.010(3) C10 0.030(4) 0.028(4) 0.025(4) -0.008(3) 0.001(3) -0.001(3) C11 0.046(5) 0.031(4) 0.035(4) -0.017(3) -0.009(4) -0.001(4) C12 0.027(4) 0.019(4) 0.038(4) -0.009(3) -0.002(3) -0.006(3) C13 0.019(3) 0.034(4) 0.027(4) -0.003(3) -0.006(3) -0.009(3) C14 0.037(4) 0.032(4) 0.028(4) -0.007(3) -0.011(3) -0.011(3) C15 0.049(5) 0.042(5) 0.027(4) -0.003(3) -0.017(4) -0.018(4) C16 0.036(5) 0.039(5) 0.033(4) 0.004(3) -0.015(4) -0.007(4) C17 0.037(5) 0.033(4) 0.032(4) 0.000(3) -0.008(4) -0.005(3) C18 0.035(4) 0.022(4) 0.030(4) -0.004(3) -0.010(3) 0.001(3) C19 0.020(3) 0.023(4) 0.022(3) -0.007(3) -0.001(3) -0.006(3) C20 0.018(3) 0.019(3) 0.020(3) -0.003(3) -0.003(3) -0.005(3) C21 0.022(3) 0.019(3) 0.023(3) -0.004(3) -0.001(3) -0.004(3) C22 0.021(3) 0.025(4) 0.015(3) -0.001(3) 0.003(3) -0.009(3) C23 0.032(4) 0.028(4) 0.024(4) -0.003(3) -0.003(3) -0.001(3) C24 0.035(5) 0.046(5) 0.035(4) -0.002(4) -0.010(4) -0.014(4) C25 0.056(6) 0.036(5) 0.026(4) 0.000(3) -0.013(4) -0.019(4) C26 0.054(6) 0.025(4) 0.033(4) -0.006(3) -0.009(4) -0.005(4) C27 0.032(4) 0.027(4) 0.025(4) -0.002(3) -0.004(3) -0.005(3) C28 0.027(4) 0.020(3) 0.023(3) -0.006(3) -0.011(3) -0.003(3) C29 0.032(4) 0.030(4) 0.033(4) 0.003(3) -0.015(3) -0.009(3) C30 0.037(4) 0.032(4) 0.038(4) 0.004(3) -0.022(4) -0.005(3) C31 0.023(4) 0.039(4) 0.041(4) -0.005(3) -0.015(3) -0.005(3) C32 0.021(4) 0.040(5) 0.037(4) -0.017(4) -0.002(3) -0.005(3) C33 0.028(4) 0.028(4) 0.021(3) -0.011(3) -0.003(3) -0.005(3) C34 0.021(3) 0.022(3) 0.019(3) -0.004(3) -0.001(3) -0.004(3) C35 0.038(4) 0.023(4) 0.027(4) -0.006(3) -0.008(3) 0.001(3) C36 0.046(5) 0.019(4) 0.028(4) 0.001(3) -0.007(3) -0.001(3) C37 0.033(4) 0.033(4) 0.023(4) -0.001(3) -0.002(3) -0.003(3) C38 0.041(5) 0.039(5) 0.027(4) -0.014(3) -0.011(4) 0.002(4) C39 0.033(4) 0.029(4) 0.031(4) -0.005(3) -0.014(3) -0.005(3) C40 0.026(4) 0.021(3) 0.025(3) -0.006(3) -0.005(3) -0.002(3) C41 0.017(3) 0.030(4) 0.033(4) -0.011(3) 0.000(3) -0.006(3) C42 0.027(4) 0.015(3) 0.034(4) -0.005(3) -0.002(3) -0.005(3) C43 0.048(6) 0.065(7) 0.055(6) -0.011(5) -0.014(5) 0.009(5) C44 0.054(6) 0.055(6) 0.054(6) -0.008(5) -0.012(5) -0.001(5) C45 0.15(2) 0.64(7) 0.085(16) 0.03(3) -0.044(16) 0.14(3) C46 0.076(9) 0.090(10) 0.063(8) 0.005(7) -0.029(7) -0.003(7) C47 0.069(8) 0.077(9) 0.075(8) -0.011(7) -0.024(7) -0.003(7) C48 0.054(7) 0.105(10) 0.049(6) -0.021(6) -0.018(5) -0.006(7) Au1B 0.02165(14) 0.01871(14) 0.03061(15) -0.00486(10) -0.00824(11) -0.00213(10) Au2B 0.02126(14) 0.01952(14) 0.02116(13) -0.00412(10) -0.00130(10) -0.00606(10) S1B 0.0335(10) 0.0189(9) 0.0422(11) -0.0061(7) -0.0147(9) -0.0027(7) S2B 0.0217(8) 0.0248(9) 0.0242(8) -0.0042(7) -0.0005(7) -0.0068(7) P1B 0.0203(9) 0.0190(8) 0.0234(8) -0.0031(7) -0.0058(7) -0.0021(7) P2B 0.0201(8) 0.0178(8) 0.0210(8) -0.0033(6) -0.0020(7) -0.0056(7) C1B 0.033(4) 0.032(4) 0.051(5) -0.008(4) -0.025(4) -0.010(3) C2B 0.041(5) 0.023(4) 0.060(6) -0.007(4) -0.026(4) -0.005(3) C3B 0.047(5) 0.021(4) 0.070(6) 0.003(4) -0.033(5) -0.008(4) C4B 0.037(5) 0.036(5) 0.067(6) 0.013(4) -0.022(5) -0.013(4) C5B 0.029(4) 0.052(6) 0.053(6) 0.001(4) -0.010(4) -0.008(4) C6B 0.030(4) 0.030(4) 0.051(5) -0.001(4) -0.016(4) -0.002(3) C7B 0.025(4) 0.021(3) 0.023(3) -0.004(3) -0.003(3) -0.009(3) C8B 0.025(4) 0.027(4) 0.033(4) -0.008(3) -0.007(3) -0.003(3) C9B 0.046(5) 0.025(4) 0.040(5) 0.003(3) -0.015(4) -0.014(4) C10B 0.031(4) 0.032(4) 0.040(4) -0.007(3) -0.002(4) -0.014(3) C11B 0.023(4) 0.036(4) 0.041(4) -0.012(4) -0.003(3) -0.007(3) C12B 0.023(4) 0.026(4) 0.031(4) -0.010(3) -0.001(3) -0.002(3) C13B 0.021(3) 0.028(4) 0.026(3) -0.007(3) -0.008(3) 0.002(3) C14B 0.044(5) 0.025(4) 0.029(4) -0.004(3) -0.015(4) -0.006(3) C15B 0.057(6) 0.040(5) 0.041(5) -0.014(4) -0.029(4) -0.003(4) C16B 0.036(5) 0.055(6) 0.034(4) -0.021(4) -0.021(4) 0.011(4) C17B 0.038(5) 0.049(5) 0.023(4) -0.001(3) -0.013(3) 0.001(4) C18B 0.030(4) 0.030(4) 0.039(4) -0.001(3) -0.017(4) 0.002(3) C19B 0.022(3) 0.018(3) 0.021(3) 0.000(3) -0.003(3) -0.005(3) C20B 0.019(3) 0.018(3) 0.021(3) -0.007(3) 0.000(3) 0.000(3) C21B 0.029(4) 0.021(3) 0.026(3) 0.002(3) -0.012(3) -0.007(3) C22B 0.027(4) 0.029(4) 0.018(3) -0.004(3) 0.001(3) -0.008(3) C23B 0.023(4) 0.034(4) 0.035(4) -0.008(3) -0.006(3) -0.008(3) C24B 0.028(4) 0.044(5) 0.032(4) -0.007(3) -0.014(3) 0.009(3) C25B 0.044(5) 0.029(4) 0.027(4) 0.001(3) -0.004(4) -0.001(4) C26B 0.036(4) 0.021(4) 0.034(4) 0.001(3) -0.002(3) -0.007(3) C27B 0.024(4) 0.029(4) 0.027(4) -0.007(3) 0.005(3) -0.008(3) C28B 0.017(3) 0.022(3) 0.027(3) -0.004(3) -0.004(3) -0.006(3) C29B 0.032(4) 0.024(4) 0.031(4) -0.006(3) -0.005(3) -0.012(3) C30B 0.030(4) 0.032(4) 0.027(4) 0.003(3) -0.012(3) -0.002(3) C31B 0.022(4) 0.042(4) 0.023(4) -0.014(3) -0.002(3) -0.005(3) C32B 0.041(5) 0.026(4) 0.029(4) -0.014(3) -0.003(3) -0.009(3) C33B 0.038(4) 0.024(4) 0.022(3) 0.001(3) -0.011(3) -0.009(3) C34B 0.018(3) 0.013(3) 0.025(3) -0.005(2) -0.005(3) 0.001(2) C35B 0.024(4) 0.025(4) 0.029(4) 0.000(3) -0.006(3) -0.003(3) C36B 0.021(4) 0.042(5) 0.022(4) -0.003(3) 0.000(3) -0.002(3) C37B 0.027(4) 0.031(4) 0.038(4) -0.003(3) -0.017(3) -0.001(3) C38B 0.041(5) 0.026(4) 0.027(4) 0.000(3) -0.014(3) -0.001(3) C39B 0.030(4) 0.023(4) 0.026(4) -0.005(3) -0.005(3) -0.002(3) C40B 0.026(4) 0.020(3) 0.024(3) -0.005(3) -0.005(3) -0.001(3) C41B 0.019(3) 0.019(3) 0.035(4) -0.001(3) -0.009(3) -0.002(3) C42B 0.011(3) 0.021(3) 0.039(4) -0.009(3) -0.001(3) -0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.2709(18) . yes Au1 S1 2.3096(17) . yes Au1 Au2 3.1960(4) . yes Au2 P2 2.2573(17) . yes Au2 S2 2.3018(17) . yes Cl1 C43 1.764(12) . ? Cl2 C43 1.760(11) . ? Cl3 C44 1.726(12) . ? Cl4 C44 1.754(11) . ? Cl5 C45 1.772(19) . ? Cl6 C45 1.662(19) . ? S1 C1 1.770(7) . yes S2 C22 1.766(7) . yes P1 C19 1.801(7) . ? P1 C13 1.815(8) . ? P1 C7 1.828(7) . ? P2 C28 1.812(7) . ? P2 C34 1.812(7) . ? P2 C40 1.817(7) . ? C1 C2 1.389(10) . ? C1 C6 1.403(11) . ? C2 C3 1.407(12) . ? C2 H2 0.9500 . ? C3 C4 1.371(13) . ? C3 H3 0.9500 . ? C4 C5 1.391(12) . ? C4 H4 0.9500 . ? C5 C6 1.372(12) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.387(10) . ? C7 C8 1.392(10) . ? C8 C9 1.374(11) . ? C8 H8 0.9500 . ? C9 C10 1.382(12) . ? C9 H9 0.9500 . ? C10 C11 1.379(12) . ? C10 H10 0.9500 . ? C11 C12 1.384(11) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.389(11) . ? C13 C18 1.394(11) . ? C14 C15 1.383(11) . ? C14 H14 0.9500 . ? C15 C16 1.384(12) . ? C15 H15 0.9500 . ? C16 C17 1.386(12) . ? C16 H16 0.9500 . ? C17 C18 1.384(11) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C21 1.396(9) . ? C19 C20 1.410(10) . ? C20 C21 1.390(10) 2_665 ? C20 H20 0.9500 . ? C21 C20 1.390(10) 2_665 ? C21 H21 0.9500 . ? C22 C23 1.401(11) . ? C22 C27 1.411(10) . ? C23 C24 1.381(12) . ? C23 H23 0.9500 . ? C24 C25 1.386(13) . ? C24 H24 0.9500 . ? C25 C26 1.386(13) . ? C25 H25 0.9500 . ? C26 C27 1.383(12) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 C33 1.384(10) . ? C28 C29 1.411(10) . ? C29 C30 1.395(11) . ? C29 H29 0.9500 . ? C30 C31 1.367(11) . ? C30 H30 0.9500 . ? C31 C32 1.384(12) . ? C31 H31 0.9500 . ? C32 C33 1.393(11) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 C39 1.388(10) . ? C34 C35 1.390(10) . ? C35 C36 1.389(11) . ? C35 H35 0.9500 . ? C36 C37 1.392(11) . ? C36 H36 0.9500 . ? C37 C38 1.364(12) . ? C37 H37 0.9500 . ? C38 C39 1.394(11) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C42 1.382(10) . ? C40 C41 1.390(10) . ? C41 C42 1.382(10) 2_655 ? C41 H41 0.9500 . ? C42 C41 1.382(10) 2_655 ? C42 H42 0.9500 . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.478(17) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.477(18) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C48 1.57(2) 2_656 ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? Au1B P1B 2.2674(18) . yes Au1B S1B 2.3087(18) . yes Au1B Au2B 3.1901(4) . yes Au2B P2B 2.2603(17) . yes Au2B S2B 2.3083(17) . yes S1B C1B 1.782(9) . yes S2B C22B 1.776(8) . yes P1B C13B 1.813(7) . ? P1B C7B 1.814(7) . ? P1B C19B 1.820(7) . ? P2B C34B 1.811(7) . ? P2B C28B 1.816(7) . ? P2B C40B 1.820(7) . ? C1B C6B 1.378(12) . ? C1B C2B 1.398(12) . ? C2B C3B 1.389(13) . ? C2B H2B 0.9500 . ? C3B C4B 1.387(15) . ? C3B H3B 0.9500 . ? C4B C5B 1.385(14) . ? C4B H4B 0.9500 . ? C5B C6B 1.389(13) . ? C5B H5B 0.9500 . ? C6B H6B 0.9500 . ? C7B C8B 1.387(11) . ? C7B C12B 1.412(10) . ? C8B C9B 1.392(11) . ? C8B H8B 0.9500 . ? C9B C10B 1.391(12) . ? C9B H9B 0.9500 . ? C10B C11B 1.379(12) . ? C10B H10B 0.9500 . ? C11B C12B 1.390(11) . ? C11B H11B 0.9500 . ? C12B H12B 0.9500 . ? C13B C14B 1.387(10) . ? C13B C18B 1.410(11) . ? C14B C15B 1.385(11) . ? C14B H14B 0.9500 . ? C15B C16B 1.380(13) . ? C15B H15B 0.9500 . ? C16B C17B 1.374(13) . ? C16B H16B 0.9500 . ? C17B C18B 1.372(12) . ? C17B H17B 0.9500 . ? C18B H18B 0.9500 . ? C19B C21B 1.378(10) . ? C19B C20B 1.398(10) . ? C20B C21B 1.411(10) 2_556 ? C20B H20B 0.9500 . ? C21B C20B 1.411(10) 2_556 ? C21B H21B 0.9500 . ? C22B C23B 1.381(11) . ? C22B C27B 1.403(10) . ? C23B C24B 1.378(12) . ? C23B H23B 0.9500 . ? C24B C25B 1.407(12) . ? C24B H24B 0.9500 . ? C25B C26B 1.382(13) . ? C25B H25B 0.9500 . ? C26B C27B 1.397(12) . ? C26B H26B 0.9500 . ? C27B H27B 0.9500 . ? C28B C29B 1.380(10) . ? C28B C33B 1.394(10) . ? C29B C30B 1.399(11) . ? C29B H29B 0.9500 . ? C30B C31B 1.373(11) . ? C30B H30B 0.9500 . ? C31B C32B 1.387(11) . ? C31B H31B 0.9500 . ? C32B C33B 1.395(10) . ? C32B H32B 0.9500 . ? C33B H33B 0.9500 . ? C34B C39B 1.398(10) . ? C34B C35B 1.400(10) . ? C35B C36B 1.376(11) . ? C35B H35B 0.9500 . ? C36B C37B 1.382(11) . ? C36B H36B 0.9500 . ? C37B C38B 1.393(11) . ? C37B H37B 0.9500 . ? C38B C39B 1.380(11) . ? C38B H38B 0.9500 . ? C39B H39B 0.9500 . ? C40B C42B 1.391(10) 2_546 ? C40B C41B 1.402(10) . ? C41B C42B 1.385(10) . ? C41B H41B 0.9500 . ? C42B C40B 1.391(10) 2_546 ? C42B H42B 0.9500 . ? 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 P1 Au1 S1 175.03(7) . . yes P1 Au1 Au2 105.76(5) . . yes S1 Au1 Au2 77.98(5) . . ? P2 Au2 S2 179.17(6) . . yes P2 Au2 Au1 102.88(5) . . yes S2 Au2 Au1 77.42(5) . . ? C1 S1 Au1 107.8(2) . . yes C22 S2 Au2 106.2(2) . . ? C19 P1 C13 104.9(3) . . ? C19 P1 C7 104.1(3) . . ? C13 P1 C7 107.8(3) . . ? C19 P1 Au1 115.4(2) . . ? C13 P1 Au1 112.9(2) . . ? C7 P1 Au1 111.1(2) . . ? C28 P2 C34 104.6(3) . . ? C28 P2 C40 103.1(3) . . ? C34 P2 C40 106.8(3) . . ? C28 P2 Au2 113.9(2) . . ? C34 P2 Au2 113.7(2) . . ? C40 P2 Au2 113.6(2) . . ? C2 C1 C6 118.8(7) . . ? C2 C1 S1 117.5(6) . . ? C6 C1 S1 123.6(5) . . ? C1 C2 C3 120.2(8) . . ? C1 C2 H2 119.9 . . ? C3 C2 H2 119.9 . . ? C4 C3 C2 120.5(8) . . ? C4 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? C3 C4 C5 118.9(8) . . ? C3 C4 H4 120.6 . . ? C5 C4 H4 120.6 . . ? C6 C5 C4 121.6(8) . . ? C6 C5 H5 119.2 . . ? C4 C5 H5 119.2 . . ? C5 C6 C1 119.9(7) . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? C12 C7 C8 119.2(7) . . ? C12 C7 P1 122.1(6) . . ? C8 C7 P1 118.6(5) . . ? C9 C8 C7 120.1(7) . . ? C9 C8 H8 119.9 . . ? C7 C8 H8 119.9 . . ? C8 C9 C10 120.8(8) . . ? C8 C9 H9 119.6 . . ? C10 C9 H9 119.6 . . ? C11 C10 C9 119.2(7) . . ? C11 C10 H10 120.4 . . ? C9 C10 H10 120.4 . . ? C10 C11 C12 120.6(8) . . ? C10 C11 H11 119.7 . . ? C12 C11 H11 119.7 . . ? C11 C12 C7 120.0(7) . . ? C11 C12 H12 120.0 . . ? C7 C12 H12 120.0 . . ? C14 C13 C18 118.7(7) . . ? C14 C13 P1 118.9(6) . . ? C18 C13 P1 122.3(6) . . ? C15 C14 C13 120.5(8) . . ? C15 C14 H14 119.8 . . ? C13 C14 H14 119.8 . . ? C14 C15 C16 120.6(8) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C15 C16 C17 119.2(8) . . ? C15 C16 H16 120.4 . . ? C17 C16 H16 120.4 . . ? C18 C17 C16 120.3(8) . . ? C18 C17 H17 119.8 . . ? C16 C17 H17 119.8 . . ? C17 C18 C13 120.5(7) . . ? C17 C18 H18 119.7 . . ? C13 C18 H18 119.7 . . ? C21 C19 C20 118.7(7) . . ? C21 C19 P1 123.6(6) . . ? C20 C19 P1 117.7(5) . . ? C21 C20 C19 120.9(6) 2_665 . ? C21 C20 H20 119.5 2_665 . ? C19 C20 H20 119.5 . . ? C20 C21 C19 120.4(7) 2_665 . ? C20 C21 H21 119.8 2_665 . ? C19 C21 H21 119.8 . . ? C23 C22 C27 118.3(7) . . ? C23 C22 S2 124.4(6) . . ? C27 C22 S2 117.3(6) . . ? C24 C23 C22 121.1(8) . . ? C24 C23 H23 119.4 . . ? C22 C23 H23 119.4 . . ? C23 C24 C25 120.0(8) . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 C26 119.8(8) . . ? C24 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? C27 C26 C25 120.8(8) . . ? C27 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? C26 C27 C22 119.9(8) . . ? C26 C27 H27 120.1 . . ? C22 C27 H27 120.1 . . ? C33 C28 C29 119.3(7) . . ? C33 C28 P2 123.2(6) . . ? C29 C28 P2 117.4(5) . . ? C30 C29 C28 119.2(7) . . ? C30 C29 H29 120.4 . . ? C28 C29 H29 120.4 . . ? C31 C30 C29 120.9(8) . . ? C31 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? C30 C31 C32 120.1(7) . . ? C30 C31 H31 119.9 . . ? C32 C31 H31 119.9 . . ? C31 C32 C33 120.1(7) . . ? C31 C32 H32 119.9 . . ? C33 C32 H32 119.9 . . ? C28 C33 C32 120.3(7) . . ? C28 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C39 C34 C35 119.5(7) . . ? C39 C34 P2 124.0(6) . . ? C35 C34 P2 116.4(5) . . ? C36 C35 C34 120.5(7) . . ? C36 C35 H35 119.8 . . ? C34 C35 H35 119.8 . . ? C35 C36 C37 119.2(7) . . ? C35 C36 H36 120.4 . . ? C37 C36 H36 120.4 . . ? C38 C37 C36 120.5(7) . . ? C38 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? C37 C38 C39 120.6(7) . . ? C37 C38 H38 119.7 . . ? C39 C38 H38 119.7 . . ? C34 C39 C38 119.6(7) . . ? C34 C39 H39 120.2 . . ? C38 C39 H39 120.2 . . ? C42 C40 C41 118.7(7) . . ? C42 C40 P2 119.3(5) . . ? C41 C40 P2 122.0(6) . . ? C42 C41 C40 120.7(7) 2_655 . ? C42 C41 H41 119.6 2_655 . ? C40 C41 H41 119.6 . . ? C40 C42 C41 120.6(7) . 2_655 ? C40 C42 H42 119.7 . . ? C41 C42 H42 119.7 2_655 . ? Cl2 C43 Cl1 109.9(6) . . ? Cl2 C43 H43A 109.7 . . ? Cl1 C43 H43A 109.7 . . ? Cl2 C43 H43B 109.7 . . ? Cl1 C43 H43B 109.7 . . ? H43A C43 H43B 108.2 . . ? Cl3 C44 Cl4 113.0(7) . . ? Cl3 C44 H44A 109.0 . . ? Cl4 C44 H44A 109.0 . . ? Cl3 C44 H44B 109.0 . . ? Cl4 C44 H44B 109.0 . . ? H44A C44 H44B 107.8 . . ? Cl6 C45 Cl5 109.1(9) . . ? Cl6 C45 H45A 109.9 . . ? Cl5 C45 H45A 109.9 . . ? Cl6 C45 H45B 109.9 . . ? Cl5 C45 H45B 109.9 . . ? H45A C45 H45B 108.3 . . ? C47 C46 H46A 109.5 . . ? C47 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C47 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C48 C47 C46 111.9(11) . . ? C48 C47 H47A 109.2 . . ? C46 C47 H47A 109.2 . . ? C48 C47 H47B 109.2 . . ? C46 C47 H47B 109.2 . . ? H47A C47 H47B 107.9 . . ? C47 C48 C48 114.2(14) . 2_656 ? C47 C48 H48A 108.7 . . ? C48 C48 H48A 108.7 2_656 . ? C47 C48 H48B 108.7 . . ? C48 C48 H48B 108.7 2_656 . ? H48A C48 H48B 107.6 . . ? P1B Au1B S1B 173.06(7) . . yes P1B Au1B Au2B 106.72(5) . . yes S1B Au1B Au2B 77.34(5) . . yes P2B Au2B S2B 179.35(7) . . yes P2B Au2B Au1B 104.93(5) . . yes S2B Au2B Au1B 74.51(5) . . ? C1B S1B Au1B 109.1(3) . . yes C22B S2B Au2B 105.2(2) . . ? C13B P1B C7B 107.7(3) . . ? C13B P1B C19B 103.7(3) . . ? C7B P1B C19B 103.9(3) . . ? C13B P1B Au1B 113.8(2) . . ? C7B P1B Au1B 110.9(2) . . ? C19B P1B Au1B 115.9(2) . . ? C34B P2B C28B 105.2(3) . . ? C34B P2B C40B 104.2(3) . . ? C28B P2B C40B 106.2(3) . . ? C34B P2B Au2B 115.1(2) . . ? C28B P2B Au2B 112.7(2) . . ? C40B P2B Au2B 112.6(2) . . ? C6B C1B C2B 119.3(8) . . ? C6B C1B S1B 124.3(7) . . ? C2B C1B S1B 116.3(7) . . ? C3B C2B C1B 120.0(9) . . ? C3B C2B H2B 120.0 . . ? C1B C2B H2B 120.0 . . ? C4B C3B C2B 120.6(8) . . ? C4B C3B H3B 119.7 . . ? C2B C3B H3B 119.7 . . ? C5B C4B C3B 118.9(9) . . ? C5B C4B H4B 120.5 . . ? C3B C4B H4B 120.5 . . ? C4B C5B C6B 120.8(10) . . ? C4B C5B H5B 119.6 . . ? C6B C5B H5B 119.6 . . ? C1B C6B C5B 120.3(8) . . ? C1B C6B H6B 119.8 . . ? C5B C6B H6B 119.8 . . ? C8B C7B C12B 118.7(6) . . ? C8B C7B P1B 122.3(6) . . ? C12B C7B P1B 118.8(5) . . ? C7B C8B C9B 120.7(7) . . ? C7B C8B H8B 119.7 . . ? C9B C8B H8B 119.7 . . ? C10B C9B C8B 119.6(8) . . ? C10B C9B H9B 120.2 . . ? C8B C9B H9B 120.2 . . ? C11B C10B C9B 121.0(7) . . ? C11B C10B H10B 119.5 . . ? C9B C10B H10B 119.5 . . ? C10B C11B C12B 119.3(7) . . ? C10B C11B H11B 120.4 . . ? C12B C11B H11B 120.4 . . ? C11B C12B C7B 120.7(7) . . ? C11B C12B H12B 119.6 . . ? C7B C12B H12B 119.6 . . ? C14B C13B C18B 118.9(7) . . ? C14B C13B P1B 122.8(6) . . ? C18B C13B P1B 118.1(6) . . ? C15B C14B C13B 119.6(7) . . ? C15B C14B H14B 120.2 . . ? C13B C14B H14B 120.2 . . ? C16B C15B C14B 121.0(8) . . ? C16B C15B H15B 119.5 . . ? C14B C15B H15B 119.5 . . ? C17B C16B C15B 119.7(8) . . ? C17B C16B H16B 120.1 . . ? C15B C16B H16B 120.1 . . ? C18B C17B C16B 120.4(8) . . ? C18B C17B H17B 119.8 . . ? C16B C17B H17B 119.8 . . ? C17B C18B C13B 120.4(8) . . ? C17B C18B H18B 119.8 . . ? C13B C18B H18B 119.8 . . ? C21B C19B C20B 120.4(7) . . ? C21B C19B P1B 123.3(6) . . ? C20B C19B P1B 116.2(5) . . ? C19B C20B C21B 119.6(6) . 2_556 ? C19B C20B H20B 120.2 . . ? C21B C20B H20B 120.2 2_556 . ? C19B C21B C20B 120.0(7) . 2_556 ? C19B C21B H21B 120.0 . . ? C20B C21B H21B 120.0 2_556 . ? C23B C22B C27B 118.8(7) . . ? C23B C22B S2B 124.0(6) . . ? C27B C22B S2B 117.2(6) . . ? C24B C23B C22B 121.4(7) . . ? C24B C23B H23B 119.3 . . ? C22B C23B H23B 119.3 . . ? C23B C24B C25B 120.2(8) . . ? C23B C24B H24B 119.9 . . ? C25B C24B H24B 119.9 . . ? C26B C25B C24B 118.6(8) . . ? C26B C25B H25B 120.7 . . ? C24B C25B H25B 120.7 . . ? C25B C26B C27B 121.0(7) . . ? C25B C26B H26B 119.5 . . ? C27B C26B H26B 119.5 . . ? C26B C27B C22B 119.8(8) . . ? C26B C27B H27B 120.1 . . ? C22B C27B H27B 120.1 . . ? C29B C28B C33B 119.8(7) . . ? C29B C28B P2B 123.8(5) . . ? C33B C28B P2B 116.4(5) . . ? C28B C29B C30B 119.9(7) . . ? C28B C29B H29B 120.0 . . ? C30B C29B H29B 120.0 . . ? C31B C30B C29B 120.9(7) . . ? C31B C30B H30B 119.6 . . ? C29B C30B H30B 119.6 . . ? C30B C31B C32B 119.1(7) . . ? C30B C31B H31B 120.5 . . ? C32B C31B H31B 120.5 . . ? C31B C32B C33B 120.9(7) . . ? C31B C32B H32B 119.6 . . ? C33B C32B H32B 119.6 . . ? C28B C33B C32B 119.4(7) . . ? C28B C33B H33B 120.3 . . ? C32B C33B H33B 120.3 . . ? C39B C34B C35B 119.3(7) . . ? C39B C34B P2B 118.5(5) . . ? C35B C34B P2B 122.0(6) . . ? C36B C35B C34B 119.7(7) . . ? C36B C35B H35B 120.1 . . ? C34B C35B H35B 120.1 . . ? C35B C36B C37B 121.3(7) . . ? C35B C36B H36B 119.3 . . ? C37B C36B H36B 119.3 . . ? C36B C37B C38B 119.0(7) . . ? C36B C37B H37B 120.5 . . ? C38B C37B H37B 120.5 . . ? C39B C38B C37B 120.6(7) . . ? C39B C38B H38B 119.7 . . ? C37B C38B H38B 119.7 . . ? C38B C39B C34B 120.0(7) . . ? C38B C39B H39B 120.0 . . ? C34B C39B H39B 120.0 . . ? C42B C40B C41B 119.5(6) 2_546 . ? C42B C40B P2B 118.6(5) 2_546 . ? C41B C40B P2B 121.8(6) . . ? C42B C41B C40B 119.8(7) . . ? C42B C41B H41B 120.1 . . ? C40B C41B H41B 120.1 . . ? C41B C42B C40B 120.6(6) . 2_546 ? C41B C42B H42B 119.7 . . ? C40B C42B H42B 119.7 2_546 . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 2.466 _refine_diff_density_min -2.669 _refine_diff_density_rms 0.258 #===END======================================================================== data_2 _database_code_depnum_ccdc_archive 'CCDC 817753' #TrackingRef '- all_revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H38 Au2 P2 S2, 2(C6 H6)' _chemical_formula_sum 'C60 H50 Au2 P2 S2' _chemical_formula_weight 1290.99 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.6545(3) _cell_length_b 14.2494(4) _cell_length_c 17.3478(5) _cell_angle_alpha 67.1857(14) _cell_angle_beta 89.317(2) _cell_angle_gamma 74.500(2) _cell_volume 2545.30(12) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 44069 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.684 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1260 _exptl_absorpt_coefficient_mu 5.941 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2919 _exptl_absorpt_correction_T_max 0.6139 _exptl_absorpt_process_details 'SADABS-2008/1 (Sheldrick, 2008)' _publ_section_exptl_refinement ; The crystal under investigation was found to be twinned via a 180\% rotation about the direct axis (1,0,0). The two components were determined using the ROTAX program (Cooper et al., 2002). The asymmetric unit contains two benzene of crystallization of which one is disorded over two sites with occupancies 0.61 and 0.39. A rigid bond restraint was applied to all carbon atoms of the benzene solvent molecules. The anisotropic displacement parameters in the direction of the bond were restrained to be equal within an s.u. of 0.01. Furthermore, carbon atoms C55A, C55B, and C42 were restrained so that their U~ij~ components approximate to isotropic behavior. Hydrogen atoms were positioned geometrically and were constrained to ride on their parent atoms, with C---H = 0.95 \%A, and U~iso~ = 1.2 U~eq~(parent atom). The highest peak is located 1.44 \%A from atom C25 and the deepest hole is located 0.87 \%A from atom Au2. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45035 _diffrn_reflns_av_R_equivalents 0.1330 _diffrn_reflns_av_sigmaI/netI 0.0790 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 26.00 _reflns_number_total 38484 _reflns_number_gt 29678 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2008)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond v.3.1f (Brandenburg, 2008)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 38484 _refine_ls_number_parameters 615 _refine_ls_number_restraints 42 _refine_ls_R_factor_all 0.0684 _refine_ls_R_factor_gt 0.0462 _refine_ls_wR_factor_ref 0.1203 _refine_ls_wR_factor_gt 0.1092 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.636491(12) 0.628359(12) 0.170726(9) 0.02179(5) Uani 1 1 d . . . Au2 Au 0.212878(13) 0.375959(12) 0.330353(10) 0.03090(6) Uani 1 1 d . . . S1 S 0.53130(9) 0.79939(8) 0.08760(6) 0.0329(3) Uani 1 1 d . . . S2 S 0.21835(11) 0.20299(10) 0.41191(8) 0.0517(4) Uani 1 1 d . . . P1 P 0.75148(8) 0.46709(8) 0.25697(6) 0.0184(2) Uani 1 1 d . . . P2 P 0.22494(8) 0.53833(8) 0.24356(6) 0.0207(2) Uani 1 1 d . . . C1 C 0.6772(3) 0.3682(3) 0.3098(2) 0.0192(8) Uani 1 1 d . . . C2 C 0.5847(3) 0.3910(3) 0.3581(2) 0.0238(9) Uani 1 1 d . . . H2 H 0.5639 0.4582 0.3617 0.029 Uiso 1 1 calc R . . C3 C 0.5229(3) 0.3188(3) 0.4007(2) 0.0282(10) Uani 1 1 d . . . H3 H 0.4622 0.3350 0.4344 0.034 Uiso 1 1 calc R . . C4 C 0.5518(4) 0.2223(3) 0.3929(2) 0.0353(11) Uani 1 1 d . . . H4 H 0.5109 0.1713 0.4217 0.042 Uiso 1 1 calc R . . C5 C 0.6397(4) 0.1997(3) 0.3433(3) 0.0379(11) Uani 1 1 d . . . H5 H 0.6575 0.1339 0.3373 0.045 Uiso 1 1 calc R . . C6 C 0.7012(3) 0.2708(3) 0.3030(2) 0.0274(9) Uani 1 1 d . . . H6 H 0.7617 0.2536 0.2695 0.033 Uiso 1 1 calc R . . C7 C 0.8363(3) 0.4735(3) 0.3410(2) 0.0166(8) Uani 1 1 d . . . C8 C 0.8684(3) 0.3933(3) 0.4196(2) 0.0245(9) Uani 1 1 d . . . H8 H 0.8459 0.3300 0.4320 0.029 Uiso 1 1 calc R . . C9 C 0.9326(3) 0.4029(3) 0.4808(2) 0.0265(9) Uani 1 1 d . . . H9 H 0.9541 0.3456 0.5344 0.032 Uiso 1 1 calc R . . C10 C 0.9667(3) 0.4934(3) 0.4666(2) 0.0169(8) Uani 1 1 d . . . C11 C 0.9344(4) 0.5746(3) 0.3858(2) 0.0368(11) Uani 1 1 d . . . H11 H 0.9572 0.6378 0.3731 0.044 Uiso 1 1 calc R . . C12 C 0.8704(3) 0.5650(3) 0.3244(2) 0.0290(10) Uani 1 1 d . . . H12 H 0.8494 0.6215 0.2703 0.035 Uiso 1 1 calc R . . C13 C 0.8620(3) 0.4088(3) 0.2018(2) 0.0196(8) Uani 1 1 d . . . C14 C 0.9692(3) 0.3320(3) 0.2447(2) 0.0254(9) Uani 1 1 d . . . H14 H 0.9838 0.3086 0.3039 0.030 Uiso 1 1 calc R . . C15 C 1.0536(3) 0.2905(4) 0.2009(3) 0.0357(11) Uani 1 1 d . . . H15 H 1.1262 0.2388 0.2301 0.043 Uiso 1 1 calc R . . C16 C 1.0328(3) 0.3239(4) 0.1152(3) 0.0341(11) Uani 1 1 d . . . H16 H 1.0912 0.2957 0.0852 0.041 Uiso 1 1 calc R . . C17 C 0.9260(4) 0.3991(3) 0.0724(2) 0.0353(11) Uani 1 1 d . . . H17 H 0.9115 0.4220 0.0133 0.042 Uiso 1 1 calc R . . C18 C 0.8419(3) 0.4401(3) 0.1157(2) 0.0247(9) Uani 1 1 d . . . H18 H 0.7688 0.4907 0.0862 0.030 Uiso 1 1 calc R . . C19 C 0.5897(3) 0.8250(3) -0.0118(3) 0.0328(10) Uani 1 1 d . . . C20 C 0.6112(4) 0.9238(3) -0.0543(3) 0.0436(12) Uani 1 1 d . . . H20 H 0.5987 0.9728 -0.0282 0.052 Uiso 1 1 calc R . . C21 C 0.6502(4) 0.9509(4) -0.1332(3) 0.0504(14) Uani 1 1 d . . . H21 H 0.6662 1.0175 -0.1603 0.061 Uiso 1 1 calc R . . C22 C 0.6664(4) 0.8809(4) -0.1733(3) 0.0527(15) Uani 1 1 d . . . H22 H 0.6904 0.8999 -0.2286 0.063 Uiso 1 1 calc R . . C23 C 0.6467(4) 0.7840(4) -0.1308(3) 0.0464(13) Uani 1 1 d . . . H23 H 0.6591 0.7350 -0.1569 0.056 Uiso 1 1 calc R . . C24 C 0.6091(3) 0.7553(4) -0.0508(3) 0.0365(11) Uani 1 1 d . . . H24 H 0.5967 0.6874 -0.0229 0.044 Uiso 1 1 calc R . . C25 C 0.3155(3) 0.5286(3) 0.1600(2) 0.0190(8) Uani 1 1 d . . . C26 C 0.2970(3) 0.6086(3) 0.0796(2) 0.0275(10) Uani 1 1 d . . . H26 H 0.2334 0.6718 0.0669 0.033 Uiso 1 1 calc R . . C27 C 0.3687(3) 0.5985(3) 0.0179(2) 0.0255(9) Uani 1 1 d . . . H27 H 0.3546 0.6551 -0.0361 0.031 Uiso 1 1 calc R . . C28 C 0.4620(3) 0.5059(3) 0.0338(2) 0.0196(8) Uani 1 1 d . . . C29 C 0.4806(4) 0.4270(3) 0.1147(2) 0.0342(11) Uani 1 1 d . . . H29 H 0.5446 0.3639 0.1281 0.041 Uiso 1 1 calc R . . C30 C 0.4090(3) 0.4382(3) 0.1754(2) 0.0295(10) Uani 1 1 d . . . H30 H 0.4239 0.3822 0.2298 0.035 Uiso 1 1 calc R . . C31 C 0.2999(3) 0.5952(3) 0.2981(2) 0.0205(9) Uani 1 1 d . . . C32 C 0.2990(3) 0.5621(3) 0.3849(2) 0.0288(10) Uani 1 1 d . . . H32 H 0.2573 0.5122 0.4147 0.035 Uiso 1 1 calc R . . C33 C 0.3592(4) 0.6023(4) 0.4274(3) 0.0413(12) Uani 1 1 d . . . H33 H 0.3592 0.5792 0.4866 0.050 Uiso 1 1 calc R . . C34 C 0.4195(3) 0.6760(4) 0.3844(3) 0.0398(12) Uani 1 1 d . . . H34 H 0.4609 0.7032 0.4138 0.048 Uiso 1 1 calc R . . C35 C 0.4181(3) 0.7093(3) 0.2975(3) 0.0326(10) Uani 1 1 d . . . H35 H 0.4586 0.7601 0.2674 0.039 Uiso 1 1 calc R . . C36 C 0.3594(3) 0.6700(3) 0.2548(2) 0.0240(9) Uani 1 1 d . . . H36 H 0.3591 0.6938 0.1955 0.029 Uiso 1 1 calc R . . C37 C 0.0874(3) 0.6387(3) 0.1914(2) 0.0209(9) Uani 1 1 d . . . C38 C 0.0493(3) 0.7339(3) 0.2020(2) 0.0276(10) Uani 1 1 d . . . H38 H 0.0987 0.7484 0.2367 0.033 Uiso 1 1 calc R . . C39 C -0.0595(3) 0.8081(3) 0.1629(2) 0.0319(10) Uani 1 1 d . . . H39 H -0.0852 0.8722 0.1714 0.038 Uiso 1 1 calc R . . C40 C -0.1295(3) 0.7870(3) 0.1113(2) 0.0320(11) Uani 1 1 d . . . H40 H -0.2029 0.8382 0.0832 0.038 Uiso 1 1 calc R . . C41 C -0.0952(3) 0.6937(3) 0.1000(2) 0.0260(9) Uani 1 1 d . . . H41 H -0.1433 0.6809 0.0634 0.031 Uiso 1 1 calc R . . C42 C 0.0110(3) 0.6181(3) 0.1428(2) 0.0210(9) Uani 1 1 d U . . H42 H 0.0318 0.5511 0.1388 0.025 Uiso 1 1 calc R . . C43 C 0.2935(4) 0.1735(4) 0.5099(3) 0.0453(13) Uani 1 1 d . . . C44 C 0.3745(4) 0.0722(4) 0.5505(3) 0.0601(16) Uani 1 1 d . . . H44 H 0.3885 0.0233 0.5243 0.072 Uiso 1 1 calc R . . C45 C 0.4342(5) 0.0429(4) 0.6285(4) 0.077(2) Uani 1 1 d . . . H45 H 0.4919 -0.0246 0.6539 0.092 Uiso 1 1 calc R . . C46 C 0.4106(5) 0.1110(4) 0.6696(4) 0.078(2) Uani 1 1 d . . . H46 H 0.4489 0.0893 0.7242 0.094 Uiso 1 1 calc R . . C47 C 0.3302(4) 0.2116(4) 0.6300(3) 0.0621(16) Uani 1 1 d . . . H47 H 0.3143 0.2599 0.6568 0.074 Uiso 1 1 calc R . . C48 C 0.2726(4) 0.2408(4) 0.5497(3) 0.0516(14) Uani 1 1 d . . . H48 H 0.2177 0.3094 0.5228 0.062 Uiso 1 1 calc R . . C49 C 0.7218(3) 0.0829(3) 0.1089(4) 0.098(3) Uani 1 1 d G . . H49 H 0.6438 0.0742 0.1153 0.117 Uiso 1 1 calc R . . C50 C 0.7849(6) 0.0888(3) 0.1736(3) 0.116(3) Uani 1 1 d G . . H50 H 0.7500 0.0840 0.2242 0.139 Uiso 1 1 calc R . . C51 C 0.8991(6) 0.1015(3) 0.1642(3) 0.105(3) Uani 1 1 d G . . H51 H 0.9422 0.1055 0.2084 0.126 Uiso 1 1 calc R . . C52 C 0.9502(3) 0.1084(3) 0.0901(4) 0.082(2) Uani 1 1 d G . . H52 H 1.0283 0.1171 0.0836 0.099 Uiso 1 1 calc R . . C53 C 0.8872(5) 0.1026(3) 0.0254(2) 0.0643(16) Uani 1 1 d G . . H53 H 0.9221 0.1073 -0.0253 0.077 Uiso 1 1 calc R . . C54 C 0.7730(5) 0.0898(3) 0.0348(3) 0.090(2) Uani 1 1 d G . . H54 H 0.7299 0.0858 -0.0095 0.108 Uiso 1 1 calc R . . C55A C -0.0066(9) 0.8841(8) 0.3819(7) 0.069(6) Uani 0.389(5) 1 d PGU A 1 H55A H -0.0630 0.8469 0.3814 0.083 Uiso 0.389(5) 1 calc PR A 1 C56A C 0.1106(11) 0.8472(6) 0.3663(6) 0.059(4) Uani 0.389(5) 1 d PGU A 1 H56A H 0.1342 0.7849 0.3552 0.071 Uiso 0.389(5) 1 calc PR A 1 C57A C 0.1932(7) 0.9015(8) 0.3670(6) 0.067(6) Uani 0.389(5) 1 d PGU A 1 H57A H 0.2733 0.8763 0.3563 0.080 Uiso 0.389(5) 1 calc PR A 1 C58A C 0.1587(8) 0.9927(8) 0.3832(6) 0.062(4) Uani 0.389(5) 1 d PGU A 1 H58A H 0.2152 1.0298 0.3837 0.075 Uiso 0.389(5) 1 calc PR A 1 C59A C 0.0416(9) 1.0295(6) 0.3988(5) 0.056(4) Uani 0.389(5) 1 d PGU A 1 H59A H 0.0180 1.0919 0.4099 0.067 Uiso 0.389(5) 1 calc PR A 1 C60A C -0.0411(7) 0.9752(8) 0.3982(6) 0.063(4) Uani 0.389(5) 1 d PGU A 1 H60A H -0.1212 1.0004 0.4088 0.076 Uiso 0.389(5) 1 calc PR A 1 C55B C 0.0132(7) 0.8919(5) 0.3531(5) 0.066(3) Uani 0.611(5) 1 d PGU A 2 H55B H -0.0472 0.8824 0.3229 0.080 Uiso 0.611(5) 1 calc PR A 2 C56B C 0.1147(8) 0.9128(6) 0.3155(4) 0.094(4) Uani 0.611(5) 1 d PGU A 2 H56B H 0.1236 0.9177 0.2597 0.113 Uiso 0.611(5) 1 calc PR A 2 C57B C 0.2032(6) 0.9267(6) 0.3596(6) 0.094(5) Uani 0.611(5) 1 d PGU A 2 H57B H 0.2725 0.9411 0.3339 0.113 Uiso 0.611(5) 1 calc PR A 2 C58B C 0.1901(8) 0.9197(5) 0.4412(6) 0.110(5) Uani 0.611(5) 1 d PGU A 2 H58B H 0.2506 0.9292 0.4713 0.132 Uiso 0.611(5) 1 calc PR A 2 C59B C 0.0887(10) 0.8987(5) 0.4788(3) 0.101(4) Uani 0.611(5) 1 d PGU A 2 H59B H 0.0798 0.8939 0.5346 0.121 Uiso 0.611(5) 1 calc PR A 2 C60B C 0.0002(6) 0.8848(5) 0.4347(5) 0.083(4) Uani 0.611(5) 1 d PGU A 2 H60B H -0.0691 0.8705 0.4604 0.099 Uiso 0.611(5) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.02037(9) 0.02046(9) 0.01927(9) -0.00287(7) 0.00032(6) -0.00507(7) Au2 0.02363(10) 0.02464(10) 0.03196(10) 0.00516(8) -0.00322(7) -0.01185(8) S1 0.0314(6) 0.0242(6) 0.0285(6) -0.0014(5) 0.0036(5) 0.0013(5) S2 0.0449(7) 0.0335(7) 0.0554(8) 0.0135(6) -0.0123(6) -0.0238(6) P1 0.0189(5) 0.0215(6) 0.0148(5) -0.0064(4) 0.0017(4) -0.0073(4) P2 0.0181(5) 0.0226(6) 0.0184(5) -0.0038(5) 0.0003(4) -0.0077(5) C1 0.0146(19) 0.022(2) 0.0163(19) -0.0032(17) 0.0031(16) -0.0041(17) C2 0.0149(19) 0.018(2) 0.021(2) 0.0110(17) -0.0032(16) -0.0047(17) C3 0.025(2) 0.037(3) 0.019(2) -0.009(2) 0.0019(17) -0.008(2) C4 0.037(3) 0.031(3) 0.033(2) 0.001(2) 0.006(2) -0.021(2) C5 0.043(3) 0.021(2) 0.049(3) -0.010(2) 0.006(2) -0.016(2) C6 0.027(2) 0.025(2) 0.028(2) -0.0080(19) 0.0043(18) -0.0082(19) C7 0.0174(19) 0.023(2) 0.0144(19) -0.0113(17) 0.0044(15) -0.0080(17) C8 0.034(2) 0.015(2) 0.023(2) -0.0059(18) -0.0053(18) -0.0072(18) C9 0.029(2) 0.021(2) 0.021(2) -0.0015(18) -0.0060(18) -0.0044(19) C10 0.0158(18) 0.027(2) 0.0124(18) -0.0103(17) 0.0069(15) -0.0097(17) C11 0.065(3) 0.034(3) 0.019(2) -0.003(2) 0.002(2) -0.038(2) C12 0.047(3) 0.033(3) 0.0114(19) -0.0041(18) 0.0008(18) -0.024(2) C13 0.020(2) 0.021(2) 0.023(2) -0.0090(17) 0.0019(16) -0.0112(17) C14 0.025(2) 0.036(3) 0.018(2) -0.0157(19) 0.0022(17) -0.005(2) C15 0.025(2) 0.045(3) 0.039(3) -0.023(2) -0.001(2) -0.004(2) C16 0.026(2) 0.056(3) 0.033(3) -0.032(2) 0.0113(19) -0.011(2) C17 0.047(3) 0.047(3) 0.022(2) -0.019(2) 0.013(2) -0.022(2) C18 0.027(2) 0.029(2) 0.022(2) -0.0131(19) 0.0050(18) -0.0090(19) C19 0.025(2) 0.024(2) 0.035(2) 0.000(2) 0.0001(19) -0.002(2) C20 0.043(3) 0.022(3) 0.049(3) -0.002(2) 0.009(2) -0.001(2) C21 0.054(3) 0.030(3) 0.043(3) 0.004(2) 0.014(3) -0.002(3) C22 0.048(3) 0.040(3) 0.041(3) 0.002(3) 0.015(2) 0.006(3) C23 0.034(3) 0.052(3) 0.042(3) -0.015(3) 0.009(2) -0.001(2) C24 0.029(2) 0.036(3) 0.038(3) -0.008(2) 0.001(2) -0.007(2) C25 0.020(2) 0.019(2) 0.0180(19) -0.0059(17) -0.0032(16) -0.0083(17) C26 0.024(2) 0.016(2) 0.036(2) -0.0078(19) 0.0055(19) -0.0009(18) C27 0.026(2) 0.021(2) 0.021(2) -0.0007(18) 0.0037(18) -0.0045(19) C28 0.0189(19) 0.023(2) 0.018(2) -0.0106(17) -0.0038(15) -0.0037(17) C29 0.038(2) 0.029(3) 0.021(2) -0.009(2) -0.0035(19) 0.014(2) C30 0.043(3) 0.026(2) 0.0116(19) -0.0056(18) -0.0080(18) 0.001(2) C31 0.0150(19) 0.031(2) 0.017(2) -0.0131(18) 0.0035(16) -0.0024(18) C32 0.027(2) 0.042(3) 0.018(2) -0.009(2) 0.0047(18) -0.015(2) C33 0.041(3) 0.064(3) 0.018(2) -0.019(2) 0.003(2) -0.010(3) C34 0.030(2) 0.065(4) 0.037(3) -0.031(3) 0.002(2) -0.016(2) C35 0.027(2) 0.042(3) 0.039(3) -0.022(2) 0.014(2) -0.018(2) C36 0.021(2) 0.030(2) 0.023(2) -0.0101(19) 0.0038(17) -0.0099(19) C37 0.023(2) 0.018(2) 0.0166(19) 0.0011(17) -0.0015(16) -0.0104(17) C38 0.029(2) 0.028(2) 0.026(2) -0.0066(19) 0.0005(18) -0.014(2) C39 0.027(2) 0.021(2) 0.039(3) -0.005(2) -0.006(2) -0.0034(19) C40 0.021(2) 0.031(3) 0.024(2) 0.010(2) -0.0087(18) -0.007(2) C41 0.027(2) 0.030(2) 0.021(2) -0.0084(19) 0.0013(17) -0.013(2) C42 0.0202(11) 0.0198(12) 0.0228(12) -0.0050(9) 0.0005(8) -0.0104(9) C43 0.037(3) 0.028(3) 0.055(3) 0.008(2) -0.004(2) -0.018(2) C44 0.059(3) 0.024(3) 0.074(4) 0.009(3) -0.029(3) -0.019(3) C45 0.079(4) 0.026(3) 0.102(5) 0.010(3) -0.044(4) -0.030(3) C46 0.072(4) 0.049(4) 0.079(4) 0.028(3) -0.048(3) -0.041(3) C47 0.048(3) 0.051(4) 0.072(4) -0.001(3) -0.016(3) -0.025(3) C48 0.031(3) 0.042(3) 0.049(3) 0.018(3) -0.007(2) -0.014(2) C49 0.067(4) 0.034(4) 0.145(7) -0.004(5) 0.021(5) 0.010(3) C50 0.204(10) 0.060(5) 0.117(7) -0.056(5) 0.076(7) -0.062(6) C51 0.179(8) 0.082(5) 0.084(5) -0.030(4) 0.002(5) -0.088(6) C52 0.084(4) 0.047(4) 0.106(5) -0.007(4) 0.016(4) -0.039(4) C53 0.103(5) 0.025(3) 0.049(3) -0.004(3) -0.005(4) -0.010(3) C54 0.099(6) 0.023(3) 0.103(6) 0.018(3) -0.056(4) -0.006(4) C55A 0.076(10) 0.041(10) 0.084(16) 0.000(9) 0.033(11) -0.045(9) C56A 0.100(10) 0.044(9) 0.044(9) -0.019(7) 0.036(9) -0.039(8) C57A 0.042(10) 0.017(8) 0.137(18) -0.023(9) 0.029(11) -0.013(7) C58A 0.072(8) 0.077(11) 0.065(10) -0.052(10) 0.022(8) -0.030(8) C59A 0.079(8) 0.045(8) 0.052(8) -0.028(7) 0.021(8) -0.017(7) C60A 0.060(8) 0.037(8) 0.063(9) 0.006(7) 0.017(7) -0.008(6) C55B 0.060(7) 0.046(7) 0.082(7) -0.020(6) 0.003(6) -0.006(6) C56B 0.125(10) 0.082(9) 0.097(9) -0.055(8) 0.061(7) -0.036(9) C57B 0.071(9) 0.037(7) 0.167(11) -0.022(9) 0.044(9) -0.034(7) C58B 0.133(10) 0.045(7) 0.091(8) 0.035(7) -0.061(7) -0.018(7) C59B 0.228(14) 0.030(5) 0.037(5) 0.006(4) 0.010(6) -0.055(8) C60B 0.103(8) 0.049(7) 0.079(8) -0.014(7) 0.039(7) -0.015(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.2474(10) . yes Au1 S1 2.2895(10) . yes Au2 P2 2.2599(10) . yes Au2 S2 2.3009(12) . yes S1 C19 1.786(4) . yes S2 C43 1.766(5) . yes P1 C1 1.791(4) . ? P1 C13 1.811(4) . ? P1 C7 1.816(3) . ? P2 C37 1.800(4) . ? P2 C25 1.810(4) . ? P2 C31 1.818(4) . ? C1 C6 1.392(5) . ? C1 C2 1.404(5) . ? C2 C3 1.385(5) . ? C2 H2 0.9500 . ? C3 C4 1.385(6) . ? C3 H3 0.9500 . ? C4 C5 1.383(6) . ? C4 H4 0.9500 . ? C5 C6 1.362(5) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.371(5) . ? C7 C12 1.388(5) . ? C8 C9 1.375(5) . ? C8 H8 0.9500 . ? C9 C10 1.381(5) . ? C9 H9 0.9500 . ? C10 C11 1.404(5) . ? C10 C10 1.499(7) 2_766 ? C11 C12 1.376(5) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.386(5) . ? C13 C14 1.404(5) . ? C14 C15 1.384(5) . ? C14 H14 0.9500 . ? C15 C16 1.377(5) . ? C15 H15 0.9500 . ? C16 C17 1.392(5) . ? C16 H16 0.9500 . ? C17 C18 1.372(5) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.375(6) . ? C19 C20 1.402(6) . ? C20 C21 1.377(6) . ? C20 H20 0.9500 . ? C21 C22 1.398(6) . ? C21 H21 0.9500 . ? C22 C23 1.370(6) . ? C22 H22 0.9500 . ? C23 C24 1.388(6) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.381(5) . ? C25 C26 1.390(5) . ? C26 C27 1.377(5) . ? C26 H26 0.9500 . ? C27 C28 1.399(5) . ? C27 H27 0.9500 . ? C28 C29 1.391(5) . ? C28 C28 1.495(7) 2_665 ? C29 C30 1.368(5) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.393(5) . ? C31 C32 1.393(5) . ? C32 C33 1.386(6) . ? C32 H32 0.9500 . ? C33 C34 1.388(6) . ? C33 H33 0.9500 . ? C34 C35 1.394(5) . ? C34 H34 0.9500 . ? C35 C36 1.366(5) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.393(5) . ? C37 C38 1.393(5) . ? C38 C39 1.391(5) . ? C38 H38 0.9500 . ? C39 C40 1.383(5) . ? C39 H39 0.9500 . ? C40 C41 1.373(5) . ? C40 H40 0.9500 . ? C41 C42 1.389(5) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.356(6) . ? C43 C44 1.404(6) . ? C44 C45 1.384(7) . ? C44 H44 0.9500 . ? C45 C46 1.384(8) . ? C45 H45 0.9500 . ? C46 C47 1.393(7) . ? C46 H46 0.9500 . ? C47 C48 1.410(6) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.3900 . ? C49 C54 1.3900 . ? C49 H49 0.9500 . ? C50 C51 1.3900 . ? C50 H50 0.9500 . ? C51 C52 1.3900 . ? C51 H51 0.9500 . ? C52 C53 1.3900 . ? C52 H52 0.9500 . ? C53 C54 1.3900 . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55A C56A 1.3900 . ? C55A C60A 1.3900 . ? C55A H55A 0.9500 . ? C56A C57A 1.3900 . ? C56A H56A 0.9500 . ? C57A C58A 1.3900 . ? C57A H57A 0.9500 . ? C58A C59A 1.3900 . ? C58A H58A 0.9500 . ? C59A C60A 1.3900 . ? C59A H59A 0.9500 . ? C60A H60A 0.9500 . ? C55B C56B 1.3900 . ? C55B C60B 1.3900 . ? C55B H55B 0.9500 . ? C56B C57B 1.3900 . ? C56B H56B 0.9500 . ? C57B C58B 1.3900 . ? C57B H57B 0.9500 . ? C58B C59B 1.3900 . ? C58B H58B 0.9500 . ? C59B C60B 1.3900 . ? C59B H59B 0.9500 . ? C60B H60B 0.9500 . ? 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 P1 Au1 S1 174.46(4) . . yes P2 Au2 S2 173.60(4) . . yes C19 S1 Au1 104.83(14) . . yes C43 S2 Au2 105.30(16) . . yes C1 P1 C13 105.41(17) . . ? C1 P1 C7 104.43(17) . . ? C13 P1 C7 105.49(16) . . ? C1 P1 Au1 117.22(12) . . ? C13 P1 Au1 111.54(12) . . ? C7 P1 Au1 111.82(12) . . ? C37 P2 C25 105.22(16) . . ? C37 P2 C31 105.91(17) . . ? C25 P2 C31 105.40(16) . . ? C37 P2 Au2 117.67(12) . . ? C25 P2 Au2 110.28(13) . . ? C31 P2 Au2 111.50(13) . . ? C6 C1 C2 117.1(4) . . ? C6 C1 P1 124.1(3) . . ? C2 C1 P1 118.8(3) . . ? C3 C2 C1 122.2(4) . . ? C3 C2 H2 118.9 . . ? C1 C2 H2 118.9 . . ? C4 C3 C2 118.3(4) . . ? C4 C3 H3 120.9 . . ? C2 C3 H3 120.9 . . ? C5 C4 C3 120.4(4) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? C6 C5 C4 120.6(4) . . ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? C5 C6 C1 121.3(4) . . ? C5 C6 H6 119.3 . . ? C1 C6 H6 119.3 . . ? C8 C7 C12 118.3(3) . . ? C8 C7 P1 123.8(3) . . ? C12 C7 P1 117.9(3) . . ? C7 C8 C9 121.1(4) . . ? C7 C8 H8 119.4 . . ? C9 C8 H8 119.4 . . ? C8 C9 C10 122.0(3) . . ? C8 C9 H9 119.0 . . ? C10 C9 H9 119.0 . . ? C9 C10 C11 116.5(3) . . ? C9 C10 C10 122.7(4) . 2_766 ? C11 C10 C10 120.8(4) . 2_766 ? C12 C11 C10 121.6(4) . . ? C12 C11 H11 119.2 . . ? C10 C11 H11 119.2 . . ? C11 C12 C7 120.5(3) . . ? C11 C12 H12 119.8 . . ? C7 C12 H12 119.8 . . ? C18 C13 C14 118.8(3) . . ? C18 C13 P1 120.0(3) . . ? C14 C13 P1 121.1(3) . . ? C15 C14 C13 120.1(3) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C16 C15 C14 120.2(4) . . ? C16 C15 H15 119.9 . . ? C14 C15 H15 119.9 . . ? C15 C16 C17 119.9(4) . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C18 C17 C16 120.0(4) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C17 C18 C13 120.9(4) . . ? C17 C18 H18 119.6 . . ? C13 C18 H18 119.6 . . ? C24 C19 C20 118.3(4) . . ? C24 C19 S1 123.5(3) . . ? C20 C19 S1 118.1(4) . . ? C21 C20 C19 121.1(5) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C20 C21 C22 120.3(5) . . ? C20 C21 H21 119.9 . . ? C22 C21 H21 119.9 . . ? C23 C22 C21 118.1(4) . . ? C23 C22 H22 120.9 . . ? C21 C22 H22 120.9 . . ? C22 C23 C24 122.0(5) . . ? C22 C23 H23 119.0 . . ? C24 C23 H23 119.0 . . ? C19 C24 C23 120.2(4) . . ? C19 C24 H24 119.9 . . ? C23 C24 H24 119.9 . . ? C30 C25 C26 117.1(3) . . ? C30 C25 P2 119.5(3) . . ? C26 C25 P2 123.4(3) . . ? C27 C26 C25 121.6(4) . . ? C27 C26 H26 119.2 . . ? C25 C26 H26 119.2 . . ? C26 C27 C28 120.9(3) . . ? C26 C27 H27 119.6 . . ? C28 C27 H27 119.6 . . ? C29 C28 C27 117.0(3) . . ? C29 C28 C28 122.3(4) . 2_665 ? C27 C28 C28 120.8(4) . 2_665 ? C30 C29 C28 121.5(4) . . ? C30 C29 H29 119.2 . . ? C28 C29 H29 119.2 . . ? C29 C30 C25 121.9(4) . . ? C29 C30 H30 119.1 . . ? C25 C30 H30 119.1 . . ? C36 C31 C32 119.6(4) . . ? C36 C31 P2 121.3(3) . . ? C32 C31 P2 119.2(3) . . ? C33 C32 C31 119.7(4) . . ? C33 C32 H32 120.2 . . ? C31 C32 H32 120.2 . . ? C32 C33 C34 120.8(4) . . ? C32 C33 H33 119.6 . . ? C34 C33 H33 119.6 . . ? C33 C34 C35 118.8(4) . . ? C33 C34 H34 120.6 . . ? C35 C34 H34 120.6 . . ? C36 C35 C34 121.0(4) . . ? C36 C35 H35 119.5 . . ? C34 C35 H35 119.5 . . ? C35 C36 C31 120.2(4) . . ? C35 C36 H36 119.9 . . ? C31 C36 H36 119.9 . . ? C42 C37 C38 117.9(3) . . ? C42 C37 P2 119.0(3) . . ? C38 C37 P2 122.9(3) . . ? C39 C38 C37 121.3(4) . . ? C39 C38 H38 119.4 . . ? C37 C38 H38 119.4 . . ? C40 C39 C38 118.8(4) . . ? C40 C39 H39 120.6 . . ? C38 C39 H39 120.6 . . ? C41 C40 C39 121.4(4) . . ? C41 C40 H40 119.3 . . ? C39 C40 H40 119.3 . . ? C40 C41 C42 119.0(4) . . ? C40 C41 H41 120.5 . . ? C42 C41 H41 120.5 . . ? C41 C42 C37 121.3(4) . . ? C41 C42 H42 119.3 . . ? C37 C42 H42 119.3 . . ? C48 C43 C44 118.5(5) . . ? C48 C43 S2 123.8(4) . . ? C44 C43 S2 117.6(4) . . ? C45 C44 C43 120.6(5) . . ? C45 C44 H44 119.7 . . ? C43 C44 H44 119.7 . . ? C44 C45 C46 120.5(5) . . ? C44 C45 H45 119.7 . . ? C46 C45 H45 119.7 . . ? C45 C46 C47 119.3(5) . . ? C45 C46 H46 120.4 . . ? C47 C46 H46 120.4 . . ? C46 C47 C48 119.2(6) . . ? C46 C47 H47 120.4 . . ? C48 C47 H47 120.4 . . ? C43 C48 C47 121.8(5) . . ? C43 C48 H48 119.1 . . ? C47 C48 H48 119.1 . . ? C50 C49 C54 120.0 . . ? C50 C49 H49 120.0 . . ? C54 C49 H49 120.0 . . ? C51 C50 C49 120.0 . . ? C51 C50 H50 120.0 . . ? C49 C50 H50 120.0 . . ? C50 C51 C52 120.0 . . ? C50 C51 H51 120.0 . . ? C52 C51 H51 120.0 . . ? C53 C52 C51 120.0 . . ? C53 C52 H52 120.0 . . ? C51 C52 H52 120.0 . . ? C52 C53 C54 120.0 . . ? C52 C53 H53 120.0 . . ? C54 C53 H53 120.0 . . ? C53 C54 C49 120.0 . . ? C53 C54 H54 120.0 . . ? C49 C54 H54 120.0 . . ? C56A C55A C60A 120.0 . . ? C56A C55A H55A 120.0 . . ? C60A C55A H55A 120.0 . . ? C57A C56A C55A 120.0 . . ? C57A C56A H56A 120.0 . . ? C55A C56A H56A 120.0 . . ? C58A C57A C56A 120.0 . . ? C58A C57A H57A 120.0 . . ? C56A C57A H57A 120.0 . . ? C59A C58A C57A 120.0 . . ? C59A C58A H58A 120.0 . . ? C57A C58A H58A 120.0 . . ? C58A C59A C60A 120.0 . . ? C58A C59A H59A 120.0 . . ? C60A C59A H59A 120.0 . . ? C59A C60A C55A 120.0 . . ? C59A C60A H60A 120.0 . . ? C55A C60A H60A 120.0 . . ? C56B C55B C60B 120.0 . . ? C56B C55B H55B 120.0 . . ? C60B C55B H55B 120.0 . . ? C57B C56B C55B 120.0 . . ? C57B C56B H56B 120.0 . . ? C55B C56B H56B 120.0 . . ? C56B C57B C58B 120.0 . . ? C56B C57B H57B 120.0 . . ? C58B C57B H57B 120.0 . . ? C57B C58B C59B 120.0 . . ? C57B C58B H58B 120.0 . . ? C59B C58B H58B 120.0 . . ? C60B C59B C58B 120.0 . . ? C60B C59B H59B 120.0 . . ? C58B C59B H59B 120.0 . . ? C59B C60B C55B 120.0 . . ? C59B C60B H60B 120.0 . . ? C55B C60B H60B 120.0 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.816 _refine_diff_density_min -1.581 _refine_diff_density_rms 0.193 #===END======================================================================== data_3 _database_code_depnum_ccdc_archive 'CCDC 817754' #TrackingRef '- all_revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H42 Au2 P2 S2, 3(C6 H6)' _chemical_formula_sum 'C72 H60 Au2 P2 S2' _chemical_formula_weight 1445.19 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.0886(3) _cell_length_b 15.6319(4) _cell_length_c 16.4470(4) _cell_angle_alpha 96.8910(10) _cell_angle_beta 99.389(2) _cell_angle_gamma 100.712(2) _cell_volume 2976.45(13) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 79143 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.613 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1424 _exptl_absorpt_coefficient_mu 5.090 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2044 _exptl_absorpt_correction_T_max 0.5402 _exptl_absorpt_process_details 'SADABS v.2.10 (Sheldrick, 2003)' _publ_section_exptl_refinement ; Hydrogen atoms were positioned geometrically and constrained to ride on their parent atoms, with C---H = 0.95 \%A, and U~iso~ = 1.2 U~eq~(parent atom). The highest peak is located 1.31 \%A from atom H8 and the deepest hole is located 0.80 \%A from atom Au1. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51042 _diffrn_reflns_av_R_equivalents 0.0490 _diffrn_reflns_av_sigmaI/netI 0.0502 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.41 _diffrn_reflns_theta_max 27.50 _reflns_number_total 13495 _reflns_number_gt 10215 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'EvalCCD (Duisenberg, 2003)' _computing_data_reduction 'EvalCCD (Duisenberg, 2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond v.3.1f (Brandenburg, 2008)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+9.8974P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13495 _refine_ls_number_parameters 703 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0601 _refine_ls_R_factor_gt 0.0332 _refine_ls_wR_factor_ref 0.0709 _refine_ls_wR_factor_gt 0.0616 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.061 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.025633(14) 0.123373(11) 0.181138(11) 0.02108(5) Uani 1 1 d . . . Au2 Au 0.593056(14) 0.344536(11) 0.286360(10) 0.01972(5) Uani 1 1 d . . . S1 S -0.09597(11) 0.00374(8) 0.09774(9) 0.0370(3) Uani 1 1 d . . . S2 S 0.56845(11) 0.47402(8) 0.35626(8) 0.0300(3) Uani 1 1 d . . . P1 P 0.14008(9) 0.24604(7) 0.25854(7) 0.0153(2) Uani 1 1 d . . . P2 P 0.61837(9) 0.21672(7) 0.21933(7) 0.0163(2) Uani 1 1 d . . . C1 C -0.0443(4) -0.0898(3) 0.1225(3) 0.0285(11) Uani 1 1 d . . . C2 C 0.0267(4) -0.0925(3) 0.1970(3) 0.0286(11) Uani 1 1 d . . . H2 H 0.0505 -0.0413 0.2382 0.034 Uiso 1 1 calc R . . C3 C 0.0631(5) -0.1687(4) 0.2120(4) 0.0416(13) Uani 1 1 d . . . H3 H 0.1142 -0.1689 0.2624 0.050 Uiso 1 1 calc R . . C4 C 0.0254(5) -0.2455(4) 0.1537(4) 0.0458(15) Uani 1 1 d . . . H4 H 0.0485 -0.2985 0.1646 0.055 Uiso 1 1 calc R . . C5 C -0.0463(5) -0.2428(4) 0.0797(4) 0.0469(15) Uani 1 1 d . . . H5 H -0.0723 -0.2945 0.0393 0.056 Uiso 1 1 calc R . . C6 C -0.0801(5) -0.1670(4) 0.0642(3) 0.0381(13) Uani 1 1 d . . . H6 H -0.1290 -0.1666 0.0129 0.046 Uiso 1 1 calc R . . C7 C 0.2330(4) 0.2235(3) 0.3479(3) 0.0178(9) Uani 1 1 d . . . C8 C 0.3417(4) 0.2754(3) 0.3796(3) 0.0225(10) Uani 1 1 d . . . H8 H 0.3690 0.3252 0.3550 0.027 Uiso 1 1 calc R . . C9 C 0.4104(4) 0.2540(3) 0.4475(3) 0.0295(11) Uani 1 1 d . . . H9 H 0.4852 0.2888 0.4686 0.035 Uiso 1 1 calc R . . C10 C 0.3707(5) 0.1828(4) 0.4843(3) 0.0355(13) Uani 1 1 d . . . H10 H 0.4183 0.1691 0.5308 0.043 Uiso 1 1 calc R . . C11 C 0.2617(5) 0.1306(4) 0.4542(3) 0.0331(12) Uani 1 1 d . . . H11 H 0.2344 0.0818 0.4801 0.040 Uiso 1 1 calc R . . C12 C 0.1933(4) 0.1511(3) 0.3854(3) 0.0249(10) Uani 1 1 d . . . H12 H 0.1192 0.1156 0.3638 0.030 Uiso 1 1 calc R . . C13 C 0.0602(3) 0.3239(3) 0.2985(3) 0.0152(8) Uani 1 1 d . . . C14 C 0.0822(4) 0.3609(3) 0.3821(3) 0.0214(9) Uani 1 1 d . . . H14 H 0.1401 0.3452 0.4203 0.026 Uiso 1 1 calc R . . C15 C 0.0204(4) 0.4207(3) 0.4099(3) 0.0259(10) Uani 1 1 d . . . H15 H 0.0349 0.4448 0.4674 0.031 Uiso 1 1 calc R . . C16 C -0.0630(4) 0.4457(3) 0.3544(3) 0.0253(10) Uani 1 1 d . . . H16 H -0.1046 0.4875 0.3735 0.030 Uiso 1 1 calc R . . C17 C -0.0849(4) 0.4089(3) 0.2706(3) 0.0224(10) Uani 1 1 d . . . H17 H -0.1420 0.4253 0.2323 0.027 Uiso 1 1 calc R . . C18 C -0.0237(4) 0.3485(3) 0.2428(3) 0.0194(9) Uani 1 1 d . . . H18 H -0.0390 0.3237 0.1854 0.023 Uiso 1 1 calc R . . C19 C 0.2330(3) 0.3085(3) 0.2008(2) 0.0155(8) Uani 1 1 d . . . C20 C 0.2629(4) 0.4004(3) 0.2166(3) 0.0204(9) Uani 1 1 d . . . H20 H 0.2365 0.4317 0.2601 0.024 Uiso 1 1 calc R . . C21 C 0.3305(4) 0.4457(3) 0.1694(3) 0.0191(9) Uani 1 1 d . . . H21 H 0.3507 0.5083 0.1813 0.023 Uiso 1 1 calc R . . C22 C 0.3702(3) 0.4016(3) 0.1040(3) 0.0159(8) Uani 1 1 d . . . C23 C 0.3427(4) 0.3099(3) 0.0906(3) 0.0183(9) Uani 1 1 d . . . H23 H 0.3707 0.2783 0.0481 0.022 Uiso 1 1 calc R . . C24 C 0.2755(4) 0.2642(3) 0.1379(3) 0.0172(9) Uani 1 1 d . . . H24 H 0.2578 0.2016 0.1275 0.021 Uiso 1 1 calc R . . C25 C 0.4377(3) 0.4522(3) 0.0514(2) 0.0159(8) Uani 1 1 d . . . C26 C 0.5099(4) 0.5331(3) 0.0833(3) 0.0191(9) Uani 1 1 d . . . H26 H 0.5169 0.5567 0.1403 0.023 Uiso 1 1 calc R . . C27 C 0.4276(4) 0.4194(3) -0.0332(3) 0.0183(9) Uani 1 1 d . . . H27 H 0.3778 0.3644 -0.0566 0.022 Uiso 1 1 calc R . . C28 C 0.6834(4) 0.5562(3) 0.3433(3) 0.0213(10) Uani 1 1 d . . . C29 C 0.7319(4) 0.6249(3) 0.4091(3) 0.0249(10) Uani 1 1 d . . . H29 H 0.7045 0.6251 0.4600 0.030 Uiso 1 1 calc R . . C30 C 0.8192(4) 0.6926(3) 0.4014(3) 0.0328(12) Uani 1 1 d . . . H30 H 0.8507 0.7387 0.4471 0.039 Uiso 1 1 calc R . . C31 C 0.8609(4) 0.6942(3) 0.3287(3) 0.0345(12) Uani 1 1 d . . . H31 H 0.9211 0.7408 0.3237 0.041 Uiso 1 1 calc R . . C32 C 0.8131(4) 0.6259(3) 0.2620(3) 0.0311(11) Uani 1 1 d . . . H32 H 0.8414 0.6260 0.2114 0.037 Uiso 1 1 calc R . . C33 C 0.7258(4) 0.5585(3) 0.2689(3) 0.0236(10) Uani 1 1 d . . . H33 H 0.6937 0.5131 0.2227 0.028 Uiso 1 1 calc R . . C34 C 0.4865(4) 0.1340(3) 0.1806(3) 0.0163(9) Uani 1 1 d . . . C35 C 0.4495(4) 0.1000(3) 0.0967(3) 0.0192(9) Uani 1 1 d . . . H35 H 0.4953 0.1177 0.0574 0.023 Uiso 1 1 calc R . . C36 C 0.3452(4) 0.0397(3) 0.0699(3) 0.0224(10) Uani 1 1 d . . . H36 H 0.3199 0.0169 0.0123 0.027 Uiso 1 1 calc R . . C37 C 0.2790(4) 0.0133(3) 0.1264(3) 0.0239(10) Uani 1 1 d . . . H37 H 0.2078 -0.0274 0.1078 0.029 Uiso 1 1 calc R . . C38 C 0.3165(4) 0.0462(3) 0.2109(3) 0.0243(10) Uani 1 1 d . . . H38 H 0.2716 0.0269 0.2502 0.029 Uiso 1 1 calc R . . C39 C 0.4190(4) 0.1070(3) 0.2379(3) 0.0201(9) Uani 1 1 d . . . H39 H 0.4435 0.1303 0.2955 0.024 Uiso 1 1 calc R . . C40 C 0.6806(4) 0.2360(3) 0.1282(3) 0.0191(9) Uani 1 1 d . . . C41 C 0.6532(4) 0.3044(3) 0.0864(3) 0.0265(10) Uani 1 1 d . . . H41 H 0.6034 0.3391 0.1059 0.032 Uiso 1 1 calc R . . C42 C 0.6986(5) 0.3214(4) 0.0166(3) 0.0344(12) Uani 1 1 d . . . H42 H 0.6797 0.3675 -0.0121 0.041 Uiso 1 1 calc R . . C43 C 0.7716(4) 0.2712(4) -0.0112(3) 0.0341(12) Uani 1 1 d . . . H43 H 0.8033 0.2834 -0.0588 0.041 Uiso 1 1 calc R . . C44 C 0.7990(4) 0.2037(3) 0.0292(3) 0.0297(11) Uani 1 1 d . . . H44 H 0.8492 0.1695 0.0095 0.036 Uiso 1 1 calc R . . C45 C 0.7533(4) 0.1858(3) 0.0987(3) 0.0232(10) Uani 1 1 d . . . H45 H 0.7717 0.1389 0.1264 0.028 Uiso 1 1 calc R . . C46 C 0.7111(3) 0.1616(3) 0.2830(2) 0.0163(9) Uani 1 1 d . . . C47 C 0.7934(4) 0.2118(3) 0.3493(3) 0.0200(9) Uani 1 1 d . . . H47 H 0.7999 0.2738 0.3598 0.024 Uiso 1 1 calc R . . C48 C 0.8656(4) 0.1728(3) 0.3999(3) 0.0221(10) Uani 1 1 d . . . H48 H 0.9220 0.2084 0.4440 0.027 Uiso 1 1 calc R . . C49 C 0.8565(3) 0.0812(3) 0.3868(2) 0.0160(8) Uani 1 1 d . . . C50 C 0.7753(4) 0.0312(3) 0.3197(3) 0.0196(9) Uani 1 1 d . . . H50 H 0.7686 -0.0308 0.3091 0.024 Uiso 1 1 calc R . . C51 C 0.7039(4) 0.0709(3) 0.2683(3) 0.0201(9) Uani 1 1 d . . . H51 H 0.6496 0.0359 0.2226 0.024 Uiso 1 1 calc R . . C52 C 0.9298(3) 0.0392(3) 0.4445(3) 0.0150(8) Uani 1 1 d . . . C53 C 0.9657(4) 0.0751(3) 0.5285(3) 0.0174(9) Uani 1 1 d . . . H53 H 0.9424 0.1271 0.5488 0.021 Uiso 1 1 calc R . . C54 C 1.0348(4) 0.0370(3) 0.5836(3) 0.0185(9) Uani 1 1 d . . . H54 H 1.0578 0.0631 0.6406 0.022 Uiso 1 1 calc R . . C55 C 0.6215(5) -0.1528(3) 0.1319(3) 0.0353(12) Uani 1 1 d . . . H55 H 0.6636 -0.1325 0.0915 0.042 Uiso 1 1 calc R . . C56 C 0.6677(5) -0.2000(3) 0.1893(3) 0.0349(12) Uani 1 1 d . . . H56 H 0.7417 -0.2123 0.1887 0.042 Uiso 1 1 calc R . . C57 C 0.6062(5) -0.2291(4) 0.2472(4) 0.0442(14) Uani 1 1 d . . . H57 H 0.6377 -0.2621 0.2865 0.053 Uiso 1 1 calc R . . C58 C 0.4997(5) -0.2111(4) 0.2490(4) 0.0474(15) Uani 1 1 d . . . H58 H 0.4582 -0.2314 0.2898 0.057 Uiso 1 1 calc R . . C59 C 0.4523(5) -0.1634(4) 0.1914(4) 0.0458(15) Uani 1 1 d . . . H59 H 0.3787 -0.1506 0.1925 0.055 Uiso 1 1 calc R . . C60 C 0.5138(5) -0.1350(4) 0.1331(3) 0.0426(14) Uani 1 1 d . . . H60 H 0.4820 -0.1028 0.0930 0.051 Uiso 1 1 calc R . . C61 C 0.3322(5) 0.5890(3) 0.4271(4) 0.0418(14) Uani 1 1 d . . . H61 H 0.3881 0.5616 0.4548 0.050 Uiso 1 1 calc R . . C62 C 0.2445(5) 0.6099(4) 0.4664(4) 0.0513(16) Uani 1 1 d . . . H62 H 0.2430 0.5994 0.5219 0.062 Uiso 1 1 calc R . . C63 C 0.1578(5) 0.6468(4) 0.4236(4) 0.0532(17) Uani 1 1 d . . . H63 H 0.0984 0.6622 0.4500 0.064 Uiso 1 1 calc R . . C64 C 0.1620(5) 0.6595(4) 0.3454(5) 0.0540(17) Uani 1 1 d . . . H64 H 0.1022 0.6816 0.3155 0.065 Uiso 1 1 calc R . . C65 C 0.2499(6) 0.6417(4) 0.3058(4) 0.0545(17) Uani 1 1 d . . . H65 H 0.2519 0.6522 0.2502 0.065 Uiso 1 1 calc R . . C66 C 0.3372(5) 0.6072(4) 0.3520(4) 0.0451(15) Uani 1 1 d . . . H66 H 0.4006 0.5972 0.3277 0.054 Uiso 1 1 calc R . . C67 C 0.5863(7) 0.0511(5) 0.4718(5) 0.062(2) Uani 1 1 d . . . H67 H 0.6458 0.0873 0.4526 0.074 Uiso 1 1 calc R . . C68 C 0.5831(7) 0.0600(5) 0.5570(5) 0.069(2) Uani 1 1 d . . . H68 H 0.6413 0.1011 0.5958 0.083 Uiso 1 1 calc R . . C69 C 0.4958(7) 0.0094(5) 0.5840(5) 0.062(2) Uani 1 1 d . . . H69 H 0.4921 0.0162 0.6417 0.075 Uiso 1 1 calc R . . C70 C 0.0567(5) 0.4937(4) -0.0649(4) 0.0444(14) Uani 1 1 d . . . H70 H 0.0967 0.4889 -0.1098 0.053 Uiso 1 1 calc R . . C71 C 0.0508(5) 0.4903(4) 0.0787(3) 0.0378(13) Uani 1 1 d . . . H71 H 0.0856 0.4834 0.1329 0.045 Uiso 1 1 calc R . . C72 C 0.1089(5) 0.4841(4) 0.0142(4) 0.0417(14) Uani 1 1 d . . . H72 H 0.1844 0.4734 0.0235 0.050 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01637(9) 0.01924(9) 0.02501(10) -0.00154(7) 0.00172(7) 0.00227(7) Au2 0.01670(9) 0.01901(9) 0.02254(9) 0.00006(7) 0.00165(7) 0.00530(7) S1 0.0249(7) 0.0278(7) 0.0471(8) -0.0090(6) -0.0121(6) 0.0037(5) S2 0.0260(6) 0.0254(6) 0.0386(7) -0.0042(5) 0.0106(5) 0.0073(5) P1 0.0137(5) 0.0154(5) 0.0169(5) 0.0019(4) 0.0040(4) 0.0025(4) P2 0.0144(5) 0.0171(5) 0.0161(5) 0.0018(4) -0.0013(4) 0.0040(4) C1 0.018(2) 0.032(3) 0.032(3) -0.004(2) 0.009(2) -0.0022(19) C2 0.027(3) 0.026(3) 0.031(3) 0.002(2) 0.011(2) -0.002(2) C3 0.040(3) 0.041(3) 0.044(3) 0.016(3) 0.010(3) 0.002(3) C4 0.055(4) 0.031(3) 0.061(4) 0.014(3) 0.029(3) 0.013(3) C5 0.053(4) 0.033(3) 0.052(4) -0.008(3) 0.021(3) 0.002(3) C6 0.037(3) 0.035(3) 0.035(3) -0.010(2) 0.006(2) 0.000(2) C7 0.022(2) 0.018(2) 0.017(2) 0.0008(17) 0.0098(17) 0.0094(17) C8 0.020(2) 0.023(2) 0.024(2) 0.0029(19) 0.0046(18) 0.0027(18) C9 0.018(2) 0.042(3) 0.027(3) 0.001(2) -0.0006(19) 0.007(2) C10 0.042(3) 0.048(3) 0.026(3) 0.013(2) 0.008(2) 0.027(3) C11 0.039(3) 0.036(3) 0.032(3) 0.016(2) 0.013(2) 0.016(2) C12 0.023(3) 0.026(3) 0.027(2) 0.007(2) 0.0077(19) 0.0046(19) C13 0.012(2) 0.014(2) 0.018(2) 0.0019(16) 0.0052(16) -0.0019(15) C14 0.021(2) 0.023(2) 0.018(2) -0.0011(18) -0.0028(17) 0.0072(18) C15 0.032(3) 0.027(3) 0.018(2) -0.0050(19) 0.0034(19) 0.010(2) C16 0.027(3) 0.019(2) 0.031(3) -0.0013(19) 0.007(2) 0.0106(19) C17 0.017(2) 0.027(2) 0.023(2) 0.0062(19) -0.0010(18) 0.0064(18) C18 0.019(2) 0.019(2) 0.019(2) 0.0026(17) 0.0039(17) 0.0029(17) C19 0.011(2) 0.021(2) 0.014(2) 0.0051(17) 0.0031(15) 0.0036(16) C20 0.022(2) 0.018(2) 0.020(2) -0.0004(18) 0.0028(18) 0.0047(18) C21 0.018(2) 0.017(2) 0.020(2) 0.0012(17) 0.0021(17) 0.0023(17) C22 0.013(2) 0.016(2) 0.019(2) 0.0065(17) 0.0011(16) 0.0045(16) C23 0.019(2) 0.020(2) 0.018(2) 0.0017(17) 0.0036(17) 0.0088(17) C24 0.018(2) 0.016(2) 0.016(2) 0.0022(17) 0.0011(16) 0.0042(17) C25 0.015(2) 0.021(2) 0.014(2) 0.0067(17) 0.0027(16) 0.0075(17) C26 0.021(2) 0.022(2) 0.015(2) 0.0038(17) 0.0039(17) 0.0056(18) C27 0.016(2) 0.019(2) 0.017(2) 0.0015(17) 0.0017(17) -0.0005(17) C28 0.020(2) 0.021(2) 0.025(2) 0.0038(18) 0.0004(18) 0.0130(18) C29 0.029(3) 0.028(3) 0.015(2) -0.0037(19) -0.0012(18) 0.011(2) C30 0.035(3) 0.030(3) 0.029(3) -0.003(2) -0.003(2) 0.006(2) C31 0.030(3) 0.028(3) 0.044(3) 0.005(2) 0.002(2) 0.006(2) C32 0.039(3) 0.030(3) 0.033(3) 0.010(2) 0.013(2) 0.019(2) C33 0.027(3) 0.024(2) 0.020(2) -0.0024(18) -0.0032(18) 0.0135(19) C34 0.016(2) 0.016(2) 0.017(2) 0.0025(17) -0.0008(16) 0.0062(16) C35 0.017(2) 0.023(2) 0.017(2) 0.0031(17) -0.0001(17) 0.0045(17) C36 0.020(2) 0.024(2) 0.021(2) -0.0010(18) -0.0017(18) 0.0067(18) C37 0.017(2) 0.018(2) 0.034(3) 0.0014(19) 0.0009(19) 0.0027(17) C38 0.021(2) 0.025(2) 0.029(3) 0.006(2) 0.0094(19) 0.0041(19) C39 0.025(2) 0.018(2) 0.019(2) 0.0030(17) 0.0037(18) 0.0076(18) C40 0.015(2) 0.021(2) 0.019(2) 0.0018(17) 0.0003(17) 0.0005(17) C41 0.021(2) 0.029(3) 0.032(3) 0.010(2) 0.003(2) 0.0086(19) C42 0.038(3) 0.037(3) 0.033(3) 0.018(2) 0.008(2) 0.011(2) C43 0.033(3) 0.045(3) 0.026(3) 0.009(2) 0.009(2) 0.005(2) C44 0.022(3) 0.038(3) 0.027(3) -0.002(2) 0.005(2) 0.005(2) C45 0.017(2) 0.025(2) 0.025(2) 0.0006(19) -0.0010(18) 0.0036(18) C46 0.012(2) 0.022(2) 0.013(2) 0.0040(17) 0.0012(15) -0.0002(16) C47 0.021(2) 0.015(2) 0.022(2) 0.0037(17) 0.0003(18) 0.0006(17) C48 0.018(2) 0.019(2) 0.023(2) 0.0008(18) -0.0060(18) -0.0003(17) C49 0.014(2) 0.019(2) 0.015(2) 0.0050(17) 0.0019(16) 0.0039(16) C50 0.019(2) 0.019(2) 0.021(2) 0.0021(17) 0.0015(17) 0.0064(17) C51 0.018(2) 0.020(2) 0.018(2) -0.0013(17) -0.0018(17) 0.0020(17) C52 0.009(2) 0.017(2) 0.018(2) 0.0055(17) 0.0015(16) 0.0010(16) C53 0.017(2) 0.015(2) 0.020(2) 0.0022(17) 0.0039(17) 0.0024(16) C54 0.016(2) 0.023(2) 0.016(2) 0.0035(17) 0.0007(16) 0.0022(17) C55 0.049(3) 0.024(3) 0.032(3) 0.002(2) 0.007(2) 0.006(2) C56 0.038(3) 0.028(3) 0.036(3) 0.001(2) -0.001(2) 0.010(2) C57 0.053(4) 0.042(3) 0.043(3) 0.015(3) 0.006(3) 0.021(3) C58 0.053(4) 0.056(4) 0.040(3) 0.017(3) 0.016(3) 0.016(3) C59 0.043(4) 0.048(4) 0.044(3) 0.001(3) -0.001(3) 0.018(3) C60 0.054(4) 0.041(3) 0.030(3) 0.002(2) -0.009(3) 0.017(3) C61 0.033(3) 0.029(3) 0.056(4) 0.001(3) -0.009(3) 0.006(2) C62 0.043(4) 0.059(4) 0.048(4) 0.004(3) 0.006(3) 0.008(3) C63 0.040(4) 0.061(4) 0.054(4) -0.005(3) 0.017(3) 0.002(3) C64 0.038(4) 0.051(4) 0.074(5) 0.015(3) 0.006(3) 0.012(3) C65 0.059(4) 0.062(4) 0.049(4) 0.014(3) 0.014(3) 0.024(3) C66 0.029(3) 0.045(4) 0.055(4) -0.015(3) 0.001(3) 0.015(3) C67 0.068(5) 0.071(5) 0.075(5) 0.038(4) 0.048(4) 0.042(4) C68 0.067(5) 0.087(6) 0.078(5) 0.033(4) 0.027(4) 0.053(4) C69 0.080(6) 0.076(5) 0.064(5) 0.045(4) 0.044(4) 0.049(4) C70 0.053(4) 0.046(4) 0.039(3) 0.010(3) 0.015(3) 0.015(3) C71 0.040(3) 0.041(3) 0.031(3) 0.011(2) -0.003(2) 0.009(2) C72 0.034(3) 0.045(3) 0.048(4) 0.018(3) -0.002(3) 0.016(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.2505(11) . yes Au1 S1 2.2900(12) . yes Au2 P2 2.2605(11) . yes Au2 S2 2.2987(12) . yes S1 C1 1.759(5) . ? S2 C28 1.768(5) . ? P1 C7 1.810(4) . ? P1 C19 1.811(4) . ? P1 C13 1.815(4) . ? P2 C46 1.814(4) . ? P2 C40 1.815(4) . ? P2 C34 1.823(4) . ? C1 C2 1.387(7) . ? C1 C6 1.397(7) . ? C2 C3 1.380(7) . ? C2 H2 0.9500 . ? C3 C4 1.394(8) . ? C3 H3 0.9500 . ? C4 C5 1.384(9) . ? C4 H4 0.9500 . ? C5 C6 1.362(8) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.392(6) . ? C7 C12 1.397(6) . ? C8 C9 1.393(6) . ? C8 H8 0.9500 . ? C9 C10 1.376(7) . ? C9 H9 0.9500 . ? C10 C11 1.392(8) . ? C10 H10 0.9500 . ? C11 C12 1.396(7) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.389(6) . ? C13 C18 1.395(6) . ? C14 C15 1.382(6) . ? C14 H14 0.9500 . ? C15 C16 1.391(6) . ? C15 H15 0.9500 . ? C16 C17 1.392(6) . ? C16 H16 0.9500 . ? C17 C18 1.383(6) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.395(6) . ? C19 C24 1.396(6) . ? C20 C21 1.377(6) . ? C20 H20 0.9500 . ? C21 C22 1.406(6) . ? C21 H21 0.9500 . ? C22 C23 1.392(6) . ? C22 C25 1.482(6) . ? C23 C24 1.379(6) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.385(6) . ? C25 C27 1.402(6) . ? C26 C27 1.393(6) 2_665 ? C26 H26 0.9500 . ? C27 C26 1.393(6) 2_665 ? C27 H27 0.9500 . ? C28 C29 1.396(6) . ? C28 C33 1.403(6) . ? C29 C30 1.382(7) . ? C29 H29 0.9500 . ? C30 C31 1.374(7) . ? C30 H30 0.9500 . ? C31 C32 1.400(7) . ? C31 H31 0.9500 . ? C32 C33 1.375(7) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 C35 1.386(6) . ? C34 C39 1.396(6) . ? C35 C36 1.396(6) . ? C35 H35 0.9500 . ? C36 C37 1.373(7) . ? C36 H36 0.9500 . ? C37 C38 1.393(6) . ? C37 H37 0.9500 . ? C38 C39 1.385(6) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C45 1.389(6) . ? C40 C41 1.399(6) . ? C41 C42 1.384(7) . ? C41 H41 0.9500 . ? C42 C43 1.380(7) . ? C42 H42 0.9500 . ? C43 C44 1.375(7) . ? C43 H43 0.9500 . ? C44 C45 1.384(7) . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? C46 C51 1.392(6) . ? C46 C47 1.395(6) . ? C47 C48 1.381(6) . ? C47 H47 0.9500 . ? C48 C49 1.403(6) . ? C48 H48 0.9500 . ? C49 C50 1.395(6) . ? C49 C52 1.486(5) . ? C50 C51 1.390(6) . ? C50 H50 0.9500 . ? C51 H51 0.9500 . ? C52 C53 1.392(6) . ? C52 C54 1.392(6) 2_756 ? C53 C54 1.394(6) . ? C53 H53 0.9500 . ? C54 C52 1.392(6) 2_756 ? C54 H54 0.9500 . ? C55 C56 1.377(7) . ? C55 C60 1.384(8) . ? C55 H55 0.9500 . ? C56 C57 1.369(8) . ? C56 H56 0.9500 . ? C57 C58 1.372(8) . ? C57 H57 0.9500 . ? C58 C59 1.391(8) . ? C58 H58 0.9500 . ? C59 C60 1.372(9) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C66 1.309(8) . ? C61 C62 1.396(9) . ? C61 H61 0.9500 . ? C62 C63 1.416(9) . ? C62 H62 0.9500 . ? C63 C64 1.333(9) . ? C63 H63 0.9500 . ? C64 C65 1.386(9) . ? C64 H64 0.9500 . ? C65 C66 1.425(8) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C69 1.366(11) 2_656 ? C67 C68 1.399(10) . ? C67 H67 0.9500 . ? C68 C69 1.366(10) . ? C68 H68 0.9500 . ? C69 C67 1.366(11) 2_656 ? C69 H69 0.9500 . ? C70 C71 1.357(8) 2_565 ? C70 C72 1.388(8) . ? C70 H70 0.9500 . ? C71 C70 1.357(8) 2_565 ? C71 C72 1.367(8) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? 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 P1 Au1 S1 176.64(4) . . ? P2 Au2 S2 179.20(4) . . ? C1 S1 Au1 106.80(16) . . ? C28 S2 Au2 105.60(15) . . ? C7 P1 C19 106.20(19) . . ? C7 P1 C13 106.62(19) . . ? C19 P1 C13 104.23(19) . . ? C7 P1 Au1 112.96(14) . . ? C19 P1 Au1 113.38(14) . . ? C13 P1 Au1 112.76(13) . . ? C46 P2 C40 107.24(19) . . ? C46 P2 C34 104.72(19) . . ? C40 P2 C34 105.53(19) . . ? C46 P2 Au2 113.95(14) . . ? C40 P2 Au2 110.42(14) . . ? C34 P2 Au2 114.36(14) . . ? C2 C1 C6 118.1(5) . . ? C2 C1 S1 124.1(4) . . ? C6 C1 S1 117.7(4) . . ? C3 C2 C1 120.7(5) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C2 C3 C4 120.5(5) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C5 C4 C3 118.6(5) . . ? C5 C4 H4 120.7 . . ? C3 C4 H4 120.7 . . ? C6 C5 C4 120.8(5) . . ? C6 C5 H5 119.6 . . ? C4 C5 H5 119.6 . . ? C5 C6 C1 121.2(5) . . ? C5 C6 H6 119.4 . . ? C1 C6 H6 119.4 . . ? C8 C7 C12 119.5(4) . . ? C8 C7 P1 122.2(3) . . ? C12 C7 P1 118.3(3) . . ? C7 C8 C9 119.8(4) . . ? C7 C8 H8 120.1 . . ? C9 C8 H8 120.1 . . ? C10 C9 C8 120.4(5) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C9 C10 C11 120.8(5) . . ? C9 C10 H10 119.6 . . ? C11 C10 H10 119.6 . . ? C10 C11 C12 118.9(5) . . ? C10 C11 H11 120.5 . . ? C12 C11 H11 120.5 . . ? C11 C12 C7 120.6(5) . . ? C11 C12 H12 119.7 . . ? C7 C12 H12 119.7 . . ? C14 C13 C18 119.3(4) . . ? C14 C13 P1 122.1(3) . . ? C18 C13 P1 118.6(3) . . ? C15 C14 C13 120.3(4) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C14 C15 C16 120.5(4) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C15 C16 C17 119.3(4) . . ? C15 C16 H16 120.4 . . ? C17 C16 H16 120.4 . . ? C18 C17 C16 120.3(4) . . ? C18 C17 H17 119.9 . . ? C16 C17 H17 119.9 . . ? C17 C18 C13 120.3(4) . . ? C17 C18 H18 119.9 . . ? C13 C18 H18 119.9 . . ? C20 C19 C24 118.5(4) . . ? C20 C19 P1 122.0(3) . . ? C24 C19 P1 119.5(3) . . ? C21 C20 C19 120.3(4) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C20 C21 C22 121.5(4) . . ? C20 C21 H21 119.3 . . ? C22 C21 H21 119.3 . . ? C23 C22 C21 117.7(4) . . ? C23 C22 C25 122.0(4) . . ? C21 C22 C25 120.3(4) . . ? C24 C23 C22 121.1(4) . . ? C24 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? C23 C24 C19 120.9(4) . . ? C23 C24 H24 119.5 . . ? C19 C24 H24 119.5 . . ? C26 C25 C27 118.3(4) . . ? C26 C25 C22 121.5(4) . . ? C27 C25 C22 120.1(4) . . ? C25 C26 C27 121.2(4) . 2_665 ? C25 C26 H26 119.4 . . ? C27 C26 H26 119.4 2_665 . ? C26 C27 C25 120.5(4) 2_665 . ? C26 C27 H27 119.8 2_665 . ? C25 C27 H27 119.8 . . ? C29 C28 C33 117.8(4) . . ? C29 C28 S2 118.6(4) . . ? C33 C28 S2 123.6(3) . . ? C30 C29 C28 121.1(4) . . ? C30 C29 H29 119.4 . . ? C28 C29 H29 119.4 . . ? C31 C30 C29 120.8(5) . . ? C31 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? C30 C31 C32 118.7(5) . . ? C30 C31 H31 120.6 . . ? C32 C31 H31 120.6 . . ? C33 C32 C31 120.8(5) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C32 C33 C28 120.7(4) . . ? C32 C33 H33 119.7 . . ? C28 C33 H33 119.7 . . ? C35 C34 C39 119.5(4) . . ? C35 C34 P2 122.4(3) . . ? C39 C34 P2 118.1(3) . . ? C34 C35 C36 120.1(4) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C37 C36 C35 120.4(4) . . ? C37 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C36 C37 C38 119.8(4) . . ? C36 C37 H37 120.1 . . ? C38 C37 H37 120.1 . . ? C39 C38 C37 120.2(4) . . ? C39 C38 H38 119.9 . . ? C37 C38 H38 119.9 . . ? C38 C39 C34 120.1(4) . . ? C38 C39 H39 120.0 . . ? C34 C39 H39 120.0 . . ? C45 C40 C41 119.2(4) . . ? C45 C40 P2 122.7(3) . . ? C41 C40 P2 118.1(3) . . ? C42 C41 C40 120.0(5) . . ? C42 C41 H41 120.0 . . ? C40 C41 H41 120.0 . . ? C43 C42 C41 119.8(5) . . ? C43 C42 H42 120.1 . . ? C41 C42 H42 120.1 . . ? C44 C43 C42 120.8(5) . . ? C44 C43 H43 119.6 . . ? C42 C43 H43 119.6 . . ? C43 C44 C45 119.8(5) . . ? C43 C44 H44 120.1 . . ? C45 C44 H44 120.1 . . ? C44 C45 C40 120.4(4) . . ? C44 C45 H45 119.8 . . ? C40 C45 H45 119.8 . . ? C51 C46 C47 118.5(4) . . ? C51 C46 P2 122.7(3) . . ? C47 C46 P2 118.9(3) . . ? C48 C47 C46 121.1(4) . . ? C48 C47 H47 119.5 . . ? C46 C47 H47 119.5 . . ? C47 C48 C49 120.7(4) . . ? C47 C48 H48 119.6 . . ? C49 C48 H48 119.6 . . ? C50 C49 C48 118.1(4) . . ? C50 C49 C52 121.5(4) . . ? C48 C49 C52 120.4(4) . . ? C51 C50 C49 120.9(4) . . ? C51 C50 H50 119.5 . . ? C49 C50 H50 119.5 . . ? C50 C51 C46 120.7(4) . . ? C50 C51 H51 119.7 . . ? C46 C51 H51 119.7 . . ? C53 C52 C54 117.9(4) . 2_756 ? C53 C52 C49 121.0(4) . . ? C54 C52 C49 121.1(4) 2_756 . ? C52 C53 C54 121.9(4) . . ? C52 C53 H53 119.0 . . ? C54 C53 H53 119.0 . . ? C52 C54 C53 120.2(4) 2_756 . ? C52 C54 H54 119.9 2_756 . ? C53 C54 H54 119.9 . . ? C56 C55 C60 120.0(5) . . ? C56 C55 H55 120.0 . . ? C60 C55 H55 120.0 . . ? C57 C56 C55 119.5(5) . . ? C57 C56 H56 120.3 . . ? C55 C56 H56 120.3 . . ? C56 C57 C58 120.8(5) . . ? C56 C57 H57 119.6 . . ? C58 C57 H57 119.6 . . ? C57 C58 C59 120.2(6) . . ? C57 C58 H58 119.9 . . ? C59 C58 H58 119.9 . . ? C60 C59 C58 118.8(6) . . ? C60 C59 H59 120.6 . . ? C58 C59 H59 120.6 . . ? C59 C60 C55 120.7(5) . . ? C59 C60 H60 119.7 . . ? C55 C60 H60 119.7 . . ? C66 C61 C62 119.8(5) . . ? C66 C61 H61 120.1 . . ? C62 C61 H61 120.1 . . ? C61 C62 C63 120.2(6) . . ? C61 C62 H62 119.9 . . ? C63 C62 H62 119.9 . . ? C64 C63 C62 118.1(6) . . ? C64 C63 H63 120.9 . . ? C62 C63 H63 120.9 . . ? C63 C64 C65 122.8(6) . . ? C63 C64 H64 118.6 . . ? C65 C64 H64 118.6 . . ? C64 C65 C66 117.1(6) . . ? C64 C65 H65 121.5 . . ? C66 C65 H65 121.5 . . ? C61 C66 C65 121.7(6) . . ? C61 C66 H66 119.1 . . ? C65 C66 H66 119.1 . . ? C69 C67 C68 120.3(7) 2_656 . ? C69 C67 H67 119.8 2_656 . ? C68 C67 H67 119.8 . . ? C69 C68 C67 119.6(8) . . ? C69 C68 H68 120.2 . . ? C67 C68 H68 120.2 . . ? C68 C69 C67 120.0(7) . 2_656 ? C68 C69 H69 120.0 . . ? C67 C69 H69 120.0 2_656 . ? C71 C70 C72 120.7(6) 2_565 . ? C71 C70 H70 119.6 2_565 . ? C72 C70 H70 119.6 . . ? C70 C71 C72 119.8(5) 2_565 . ? C70 C71 H71 120.1 2_565 . ? C72 C71 H71 120.1 . . ? C71 C72 C70 119.5(5) . . ? C71 C72 H72 120.3 . . ? C70 C72 H72 120.3 . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.603 _refine_diff_density_min -1.698 _refine_diff_density_rms 0.146 #===END======================================================================== data_4 _database_code_depnum_ccdc_archive 'CCDC 817755' #TrackingRef '- all_revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C144 H116 Au8 P8 S4, 4(F6 P), 6(C3 H6 O)' _chemical_formula_sum 'C162 H152 Au8 F24 O6 P12 S4' _chemical_formula_weight 4726.45 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.7817(2) _cell_length_b 15.1252(2) _cell_length_c 20.7653(2) _cell_angle_alpha 85.5220(10) _cell_angle_beta 87.6520(10) _cell_angle_gamma 60.9750(10) _cell_volume 4047.13(9) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 80130 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 30.03 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.939 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2264 _exptl_absorpt_coefficient_mu 7.473 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2262 _exptl_absorpt_correction_T_max 0.5528 _exptl_absorpt_process_details 'SADABS v.2.10 (Sheldrick, 2003)' _publ_section_exptl_refinement ; Fluorine atoms in one of PF~6~ anions were disordered over two sites with occupancies 0.65/0.35. Fluorines of each set were refined with equal anisotropic displacement parameters. were One of the acetone solvent molecules was also disordered over two sites with occupancies 0.53/0.47. Furthermore, One of the phenyl rings was disordered over two sites. Phenyl atoms of the disordered rings were constrained with fixed C---C bond lengths and C-C-C angles (1.39 \%A, 120 deg.). The occupancies were refined to 0.52/0.48. The short contacts found in the structure are due to the disordered acetone and phenyl rings. Hydrogen atoms were positioned geometrically and were constrained to ride on their parent atoms, with C---H = 0.95-0.98 \%A, and U~iso~ = 1.2-1.5 U~eq~(parent atom). The highest peak is located 0.91 \%A from atom Au2 and the deepest hole is located 0.61 \%A from atom Au2. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 85127 _diffrn_reflns_av_R_equivalents 0.0359 _diffrn_reflns_av_sigmaI/netI 0.0412 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 30.03 _reflns_number_total 23604 _reflns_number_gt 19166 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond v.3.1f (Brandenburg, 2008)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+11.2345P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 23604 _refine_ls_number_parameters 1014 _refine_ls_number_restraints 56 _refine_ls_R_factor_all 0.0461 _refine_ls_R_factor_gt 0.0304 _refine_ls_wR_factor_ref 0.0676 _refine_ls_wR_factor_gt 0.0628 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.107 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.525169(11) 0.101045(11) 0.039814(7) 0.01941(4) Uani 1 1 d . . . Au2 Au 0.294595(12) 0.192448(12) 0.024393(7) 0.02088(4) Uani 1 1 d . . . Au3 Au 0.497304(11) 0.099704(11) 0.415397(7) 0.01722(3) Uani 1 1 d . . . Au4 Au 0.592641(11) 0.045419(11) 0.555179(7) 0.01784(4) Uani 1 1 d . . . S1 S 0.42502(8) 0.14727(8) -0.05377(5) 0.02060(19) Uani 1 1 d . . . S2 S 0.63707(7) -0.04556(7) 0.46238(4) 0.01914(19) Uani 1 1 d . . . P1 P 0.18136(8) 0.21160(8) 0.10616(5) 0.0195(2) Uani 1 1 d . . . P2 P 0.36105(8) 0.24516(8) 0.37464(5) 0.0192(2) Uani 1 1 d . . . P3 P 0.54925(8) 0.14056(8) 0.64175(5) 0.0192(2) Uani 1 1 d . . . P4 P 0.37442(8) -0.04743(8) 0.87074(5) 0.01815(19) Uani 1 1 d . . . P5 P 0.77688(9) 0.42216(9) 0.84894(6) 0.0276(2) Uani 1 1 d . . . P6 P 0.06910(10) 0.74460(10) 0.66514(7) 0.0363(3) Uani 1 1 d D . . F1 F 0.7072(3) 0.5220(2) 0.88549(19) 0.0586(9) Uani 1 1 d . . . F2 F 0.8468(2) 0.3221(2) 0.81196(16) 0.0462(8) Uani 1 1 d . . . F3 F 0.7725(3) 0.3530(3) 0.90916(16) 0.0665(11) Uani 1 1 d . . . F4 F 0.6746(2) 0.4294(2) 0.82001(17) 0.0517(8) Uani 1 1 d . . . F5 F 0.7834(3) 0.4892(3) 0.78807(16) 0.0585(9) Uani 1 1 d . . . F6 F 0.8789(2) 0.4160(2) 0.87680(16) 0.0516(8) Uani 1 1 d . . . F7 F -0.0531(4) 0.8196(4) 0.6377(2) 0.0467(4) Uani 0.653(2) 1 d PD A 1 F9 F 0.0375(4) 0.6577(4) 0.6788(2) 0.0467(4) Uani 0.653(2) 1 d PD A 1 F8 F 0.0939(4) 0.7111(4) 0.5897(2) 0.0467(4) Uani 0.653(2) 1 d PD A 1 F10 F 0.0314(4) 0.7863(4) 0.7326(2) 0.0467(4) Uani 0.653(2) 1 d PD A 1 F11 F 0.0884(4) 0.8387(4) 0.6441(2) 0.0467(4) Uani 0.653(2) 1 d PD A 1 F12 F 0.1808(3) 0.6750(4) 0.6839(2) 0.0467(4) Uani 0.653(2) 1 d PD A 1 F7B F 0.0141(7) 0.8152(7) 0.6110(4) 0.0467(4) Uani 0.347(2) 1 d PD A 2 F8B F 0.1099(7) 0.6416(6) 0.6317(4) 0.0467(4) Uani 0.347(2) 1 d PD A 2 F9B F -0.0205(6) 0.7322(7) 0.6984(4) 0.0467(4) Uani 0.347(2) 1 d PD A 2 F10B F 0.0518(7) 0.8328(7) 0.7131(4) 0.0467(4) Uani 0.347(2) 1 d PD A 2 F11B F 0.1811(6) 0.7400(7) 0.6471(4) 0.0467(4) Uani 0.347(2) 1 d PD A 2 F12B F 0.1477(7) 0.6641(7) 0.7305(4) 0.0467(4) Uani 0.347(2) 1 d P A 2 O1 O 0.6869(3) 0.2336(3) 0.02082(17) 0.0395(8) Uani 1 1 d . . . O2 O 0.1754(3) 0.3271(4) 0.7455(3) 0.0884(19) Uani 1 1 d . . . C1 C 0.4295(3) 0.2541(3) -0.09402(19) 0.0208(8) Uani 1 1 d . . . C2 C 0.3636(3) 0.3047(3) -0.1459(2) 0.0295(9) Uani 1 1 d . . . H2 H 0.3123 0.2877 -0.1569 0.035 Uiso 1 1 calc R . . C3 C 0.3747(4) 0.3817(4) -0.1819(2) 0.0358(11) Uani 1 1 d . . . H3 H 0.3293 0.4181 -0.2170 0.043 Uiso 1 1 calc R . . C4 C 0.4492(4) 0.4047(4) -0.1672(2) 0.0370(11) Uani 1 1 d . . . H4 H 0.4563 0.4561 -0.1925 0.044 Uiso 1 1 calc R . . C5 C 0.5144(4) 0.3543(4) -0.1161(3) 0.0382(11) Uani 1 1 d . . . H5 H 0.5664 0.3707 -0.1061 0.046 Uiso 1 1 calc R . . C6 C 0.5042(4) 0.2793(4) -0.0791(2) 0.0302(10) Uani 1 1 d . . . H6 H 0.5487 0.2450 -0.0433 0.036 Uiso 1 1 calc R . . C7 C 0.0570(3) 0.3255(3) 0.0969(2) 0.0231(8) Uani 1 1 d . . . C8 C 0.0197(3) 0.3628(3) 0.0345(2) 0.0267(9) Uani 1 1 d . . . H8 H 0.0603 0.3305 -0.0018 0.032 Uiso 1 1 calc R . . C9 C -0.0773(4) 0.4477(4) 0.0256(2) 0.0342(10) Uani 1 1 d . . . H9 H -0.1034 0.4732 -0.0168 0.041 Uiso 1 1 calc R . . C10 C -0.1353(4) 0.4944(4) 0.0782(3) 0.0454(13) Uani 1 1 d . . . H10 H -0.2018 0.5519 0.0720 0.054 Uiso 1 1 calc R . . C11 C -0.0979(4) 0.4586(5) 0.1395(3) 0.0561(17) Uani 1 1 d . . . H11 H -0.1380 0.4922 0.1756 0.067 Uiso 1 1 calc R . . C12 C -0.0014(4) 0.3736(4) 0.1491(2) 0.0421(13) Uani 1 1 d . . . H12 H 0.0240 0.3487 0.1916 0.051 Uiso 1 1 calc R . . C13 C 0.1570(3) 0.1043(3) 0.11466(19) 0.0221(8) Uani 1 1 d . . . C14 C 0.2365(3) 0.0090(3) 0.0987(2) 0.0262(9) Uani 1 1 d . . . H14 H 0.3023 0.0009 0.0856 0.031 Uiso 1 1 calc R . . C15 C 0.2188(4) -0.0736(4) 0.1021(2) 0.0318(10) Uani 1 1 d . . . H15 H 0.2729 -0.1384 0.0921 0.038 Uiso 1 1 calc R . . C16 C 0.1232(4) -0.0613(4) 0.1200(2) 0.0324(10) Uani 1 1 d . . . H16 H 0.1107 -0.1174 0.1210 0.039 Uiso 1 1 calc R . . C17 C 0.0455(4) 0.0314(4) 0.1365(2) 0.0359(11) Uani 1 1 d . . . H17 H -0.0200 0.0387 0.1494 0.043 Uiso 1 1 calc R . . C18 C 0.0617(3) 0.1154(4) 0.1344(2) 0.0287(9) Uani 1 1 d . . . H18 H 0.0080 0.1793 0.1464 0.034 Uiso 1 1 calc R . . C19 C 0.2335(3) 0.2165(3) 0.18309(18) 0.0195(8) Uani 1 1 d . . . C20 C 0.2829(4) 0.2751(3) 0.1840(2) 0.0263(9) Uani 1 1 d . B . H20 H 0.2894 0.3092 0.1452 0.032 Uiso 1 1 calc R . . C21 C 0.3225(4) 0.2839(3) 0.2411(2) 0.0267(9) Uani 1 1 d . . . H21 H 0.3559 0.3241 0.2415 0.032 Uiso 1 1 calc R B . C22 C 0.3132(3) 0.2339(3) 0.29770(18) 0.0183(7) Uani 1 1 d . B . C23 C 0.2660(3) 0.1735(3) 0.2966(2) 0.0236(8) Uani 1 1 d . . . H23 H 0.2616 0.1376 0.3352 0.028 Uiso 1 1 calc R B . C24 C 0.2255(3) 0.1656(3) 0.23958(19) 0.0226(8) Uani 1 1 d . B . H24 H 0.1923 0.1253 0.2393 0.027 Uiso 1 1 calc R . . C25 C 0.2490(3) 0.2940(3) 0.4280(2) 0.0259(9) Uani 1 1 d . B . C26 C 0.2667(4) 0.2953(4) 0.4938(2) 0.0320(10) Uani 1 1 d . . . H26 H 0.3353 0.2686 0.5091 0.038 Uiso 1 1 calc R B . C27 C 0.1844(4) 0.3354(5) 0.5359(3) 0.0520(16) Uani 1 1 d . B . H27 H 0.1962 0.3381 0.5802 0.062 Uiso 1 1 calc R . . C28 C 0.0850(5) 0.3717(6) 0.5142(3) 0.069(2) Uani 1 1 d . . . H28 H 0.0288 0.3975 0.5438 0.083 Uiso 1 1 calc R B . C29 C 0.0663(4) 0.3708(5) 0.4495(3) 0.0555(17) Uani 1 1 d . B . H29 H -0.0025 0.3974 0.4346 0.067 Uiso 1 1 calc R . . C30 C 0.1484(3) 0.3311(4) 0.4067(2) 0.0341(11) Uani 1 1 d . . . H30 H 0.1359 0.3291 0.3625 0.041 Uiso 1 1 calc R B . C31 C 0.3959(4) 0.3450(3) 0.36416(19) 0.0250(9) Uani 1 1 d . B . C32 C 0.3210(5) 0.4442(4) 0.3472(3) 0.0440(13) Uani 1 1 d . . . H32 H 0.2519 0.4594 0.3396 0.053 Uiso 1 1 calc R B . C33 C 0.3474(6) 0.5208(4) 0.3413(3) 0.0575(18) Uani 1 1 d . B . H33 H 0.2965 0.5884 0.3294 0.069 Uiso 1 1 calc R . . C34 C 0.4477(6) 0.4988(5) 0.3529(2) 0.0531(17) Uani 1 1 d . . . H34 H 0.4656 0.5514 0.3489 0.064 Uiso 1 1 calc R B . C35 C 0.5218(5) 0.4012(4) 0.3701(2) 0.0434(13) Uani 1 1 d . B . H35 H 0.5904 0.3868 0.3787 0.052 Uiso 1 1 calc R . . C36 C 0.4966(4) 0.3235(4) 0.3749(2) 0.0321(10) Uani 1 1 d . . . H36 H 0.5484 0.2557 0.3855 0.039 Uiso 1 1 calc R B . C37A C 0.7513(4) -0.0335(7) 0.4421(4) 0.028(3) Uani 0.467(8) 1 d PG B 3 C38A C 0.7618(5) 0.0153(8) 0.3851(4) 0.028(3) Uani 0.467(8) 1 d PG B 3 H38A H 0.7055 0.0488 0.3558 0.033 Uiso 0.467(8) 1 calc PR B 3 C39A C 0.8546(6) 0.0149(7) 0.3708(3) 0.045(3) Uani 0.467(8) 1 d PG B 3 H39A H 0.8618 0.0483 0.3318 0.055 Uiso 0.467(8) 1 calc PR B 3 C40A C 0.9370(5) -0.0341(7) 0.4136(4) 0.050(4) Uani 0.467(8) 1 d PG B 3 H40A H 1.0004 -0.0343 0.4039 0.060 Uiso 0.467(8) 1 calc PR B 3 C41A C 0.9265(4) -0.0829(7) 0.4707(3) 0.047(3) Uani 0.467(8) 1 d PG B 3 H41A H 0.9828 -0.1164 0.5000 0.057 Uiso 0.467(8) 1 calc PR B 3 C42A C 0.8336(5) -0.0825(6) 0.4850(3) 0.030(2) Uani 0.467(8) 1 d PG B 3 H42A H 0.8265 -0.1158 0.5240 0.036 Uiso 0.467(8) 1 calc PR B 3 C37B C 0.7591(3) -0.0650(5) 0.4341(3) 0.018(2) Uani 0.533(8) 1 d PG B 4 C38B C 0.7714(4) -0.0135(5) 0.3790(3) 0.020(2) Uani 0.533(8) 1 d PG B 4 H38B H 0.7123 0.0383 0.3566 0.024 Uiso 0.533(8) 1 calc PR B 4 C39B C 0.8700(5) -0.0377(5) 0.3565(2) 0.027(2) Uani 0.533(8) 1 d PG B 4 H39B H 0.8784 -0.0024 0.3188 0.033 Uiso 0.533(8) 1 calc PR B 4 C40B C 0.9564(3) -0.1134(5) 0.3891(3) 0.030(2) Uani 0.533(8) 1 d PG B 4 H40B H 1.0238 -0.1299 0.3737 0.036 Uiso 0.533(8) 1 calc PR B 4 C41B C 0.9441(3) -0.1649(4) 0.4442(2) 0.028(2) Uani 0.533(8) 1 d PG B 4 H41B H 1.0032 -0.2166 0.4665 0.033 Uiso 0.533(8) 1 calc PR B 4 C42B C 0.8455(4) -0.1407(5) 0.4667(2) 0.0216(17) Uani 0.533(8) 1 d PG B 4 H42B H 0.8371 -0.1759 0.5044 0.026 Uiso 0.533(8) 1 calc PR B 4 C43 C 0.6589(3) 0.1433(3) 0.67480(19) 0.0212(8) Uani 1 1 d . B . C44 C 0.7587(3) 0.0647(3) 0.6643(2) 0.0249(9) Uani 1 1 d . . . H44 H 0.7690 0.0112 0.6386 0.030 Uiso 1 1 calc R B . C45 C 0.8432(4) 0.0649(4) 0.6915(2) 0.0305(10) Uani 1 1 d . B . H45 H 0.9111 0.0108 0.6852 0.037 Uiso 1 1 calc R . . C46 C 0.8283(4) 0.1441(4) 0.7278(2) 0.0302(10) Uani 1 1 d . . . H46 H 0.8860 0.1450 0.7455 0.036 Uiso 1 1 calc R B . C47 C 0.7290(4) 0.2221(4) 0.7383(2) 0.0322(10) Uani 1 1 d . B . H47 H 0.7190 0.2763 0.7631 0.039 Uiso 1 1 calc R . . C48 C 0.6447(4) 0.2210(3) 0.7127(2) 0.0272(9) Uani 1 1 d . . . H48 H 0.5768 0.2736 0.7210 0.033 Uiso 1 1 calc R B . C49 C 0.4549(3) 0.2710(3) 0.6212(2) 0.0228(8) Uani 1 1 d . B . C50 C 0.3688(4) 0.3266(3) 0.6597(2) 0.0308(10) Uani 1 1 d . . . H50 H 0.3555 0.2949 0.6974 0.037 Uiso 1 1 calc R B . C51 C 0.3026(4) 0.4285(4) 0.6429(2) 0.0393(12) Uani 1 1 d . B . H51 H 0.2444 0.4667 0.6693 0.047 Uiso 1 1 calc R . . C52 C 0.3219(4) 0.4741(4) 0.5876(2) 0.0380(11) Uani 1 1 d . . . H52 H 0.2765 0.5438 0.5763 0.046 Uiso 1 1 calc R B . C53 C 0.4060(4) 0.4202(3) 0.5485(2) 0.0316(10) Uani 1 1 d . B . H53 H 0.4185 0.4522 0.5106 0.038 Uiso 1 1 calc R . . C54 C 0.4724(3) 0.3179(3) 0.5653(2) 0.0251(9) Uani 1 1 d . . . H54 H 0.5301 0.2800 0.5385 0.030 Uiso 1 1 calc R B . C55 C 0.4966(3) 0.0942(3) 0.70814(18) 0.0185(7) Uani 1 1 d . B . C56 C 0.5507(3) 0.0536(3) 0.76595(19) 0.0219(8) Uani 1 1 d . . . H56 H 0.6132 0.0550 0.7722 0.026 Uiso 1 1 calc R B . C57 C 0.5134(3) 0.0110(3) 0.81440(18) 0.0199(8) Uani 1 1 d . B . H57 H 0.5510 -0.0169 0.8535 0.024 Uiso 1 1 calc R . . C58 C 0.4218(3) 0.0089(3) 0.80631(18) 0.0192(8) Uani 1 1 d . . . C59 C 0.3676(3) 0.0490(3) 0.74856(18) 0.0200(8) Uani 1 1 d . B . H59 H 0.3051 0.0475 0.7425 0.024 Uiso 1 1 calc R . . C60 C 0.4049(3) 0.0915(3) 0.69960(18) 0.0192(8) Uani 1 1 d . . . H60 H 0.3677 0.1186 0.6603 0.023 Uiso 1 1 calc R B . C61 C 0.3640(3) -0.1475(3) 0.83438(19) 0.0215(8) Uani 1 1 d . . . C62 C 0.4464(4) -0.2452(3) 0.8396(2) 0.0311(10) Uani 1 1 d . B . H62 H 0.5060 -0.2600 0.8636 0.037 Uiso 1 1 calc R . . C63 C 0.4412(4) -0.3220(4) 0.8093(3) 0.0409(12) Uani 1 1 d . . . H63 H 0.4980 -0.3889 0.8120 0.049 Uiso 1 1 calc R B . C64 C 0.3534(4) -0.3008(4) 0.7753(2) 0.0394(12) Uani 1 1 d . B . H64 H 0.3501 -0.3531 0.7547 0.047 Uiso 1 1 calc R . . C65 C 0.2710(4) -0.2040(4) 0.7713(2) 0.0380(11) Uani 1 1 d . . . H65 H 0.2106 -0.1899 0.7484 0.046 Uiso 1 1 calc R B . C66 C 0.2755(4) -0.1264(3) 0.8006(2) 0.0281(9) Uani 1 1 d . B . H66 H 0.2187 -0.0595 0.7975 0.034 Uiso 1 1 calc R . . C67 C 0.2432(3) 0.0467(3) 0.88921(18) 0.0191(8) Uani 1 1 d . . . C68 C 0.1884(3) 0.0150(3) 0.9328(2) 0.0232(8) Uani 1 1 d . B . H68 H 0.2197 -0.0531 0.9505 0.028 Uiso 1 1 calc R . . C69 C 0.0879(3) 0.0835(3) 0.9503(2) 0.0263(9) Uani 1 1 d . . . H69 H 0.0504 0.0618 0.9796 0.032 Uiso 1 1 calc R B . C70 C 0.0421(3) 0.1831(3) 0.9251(2) 0.0269(9) Uani 1 1 d . B . H70 H -0.0266 0.2296 0.9371 0.032 Uiso 1 1 calc R . . C71 C 0.0969(3) 0.2148(3) 0.8822(2) 0.0272(9) Uani 1 1 d . . . H71 H 0.0655 0.2831 0.8649 0.033 Uiso 1 1 calc R B . C72 C 0.1974(3) 0.1471(3) 0.86451(19) 0.0227(8) Uani 1 1 d . B . H72 H 0.2349 0.1693 0.8356 0.027 Uiso 1 1 calc R . . C73 C 0.0906(5) 0.3512(6) 0.7238(3) 0.068(2) Uani 1 1 d . . . C74 C 0.0105(5) 0.4583(6) 0.7140(4) 0.089(3) Uani 1 1 d . . . H74A H -0.0342 0.4784 0.7522 0.133 Uiso 1 1 calc R . . H74B H -0.0311 0.4668 0.6761 0.133 Uiso 1 1 calc R . . H74C H 0.0437 0.5008 0.7071 0.133 Uiso 1 1 calc R . . C75 C 0.0618(6) 0.2737(7) 0.7065(4) 0.090(3) Uani 1 1 d . . . H75A H 0.1131 0.2065 0.7243 0.136 Uiso 1 1 calc R . . H75B H 0.0600 0.2734 0.6594 0.136 Uiso 1 1 calc R . . H75C H -0.0066 0.2904 0.7245 0.136 Uiso 1 1 calc R . . C76 C 0.7091(4) 0.2952(3) 0.0384(2) 0.0287(9) Uani 1 1 d . . . C77 C 0.6325(5) 0.4057(4) 0.0391(3) 0.0593(18) Uani 1 1 d . . . H77A H 0.6482 0.4432 0.0038 0.089 Uiso 1 1 calc R . . H77B H 0.6365 0.4306 0.0805 0.089 Uiso 1 1 calc R . . H77C H 0.5626 0.4157 0.0335 0.089 Uiso 1 1 calc R . . C78 C 0.8160(4) 0.2638(5) 0.0603(3) 0.0494(14) Uani 1 1 d . . . H78A H 0.8631 0.1948 0.0482 0.074 Uiso 1 1 calc R . . H78B H 0.8162 0.2660 0.1074 0.074 Uiso 1 1 calc R . . H78C H 0.8389 0.3102 0.0398 0.074 Uiso 1 1 calc R . . C79 C 0.1811(10) 0.6782(12) 0.4582(8) 0.069(4) Uani 0.481(8) 1 d P C 5 H79A H 0.2167 0.6047 0.4684 0.104 Uiso 0.481(8) 1 calc PR C 5 H79B H 0.1622 0.6926 0.4124 0.104 Uiso 0.481(8) 1 calc PR C 5 H79C H 0.1185 0.7100 0.4848 0.104 Uiso 0.481(8) 1 calc PR C 5 C80 C 0.2522(5) 0.7201(5) 0.4722(3) 0.0489(10) Uani 0.481(8) 1 d PD C 5 O3 O 0.3467(6) 0.6443(6) 0.4893(4) 0.050(2) Uani 0.481(8) 1 d P C 5 C81 C 0.2310(4) 0.8189(5) 0.4956(3) 0.0489(10) Uani 0.481(8) 1 d PD C 5 H81A H 0.1930 0.8298 0.5366 0.073 Uiso 0.481(8) 1 calc PR C 5 H81B H 0.1895 0.8736 0.4635 0.073 Uiso 0.481(8) 1 calc PR C 5 H81C H 0.2966 0.8183 0.5020 0.073 Uiso 0.481(8) 1 calc PR C 5 C79B C 0.1326(6) 0.9111(7) 0.4968(4) 0.030(2) Uani 0.519(8) 1 d P C 6 H79D H 0.1424 0.9646 0.5137 0.045 Uiso 0.519(8) 1 calc PR C 6 H79E H 0.0841 0.8989 0.5247 0.045 Uiso 0.519(8) 1 calc PR C 6 H79F H 0.1047 0.9323 0.4530 0.045 Uiso 0.519(8) 1 calc PR C 6 C80B C 0.2310(4) 0.8189(5) 0.4956(3) 0.0489(10) Uani 0.519(8) 1 d PD C 6 O3B O 0.3125(5) 0.8191(5) 0.5203(3) 0.0388(19) Uani 0.519(8) 1 d P C 6 C81B C 0.2522(5) 0.7201(5) 0.4722(3) 0.0489(10) Uani 0.519(8) 1 d PD C 6 H81D H 0.3137 0.6943 0.4444 0.073 Uiso 0.519(8) 1 calc PR C 6 H81E H 0.1926 0.7294 0.4476 0.073 Uiso 0.519(8) 1 calc PR C 6 H81F H 0.2641 0.6715 0.5093 0.073 Uiso 0.519(8) 1 calc PR C 6 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 Au1 0.02096(7) 0.02146(8) 0.01543(7) 0.00091(5) -0.00068(5) -0.01022(6) Au2 0.02233(8) 0.02916(8) 0.01542(7) -0.00280(6) 0.00021(5) -0.01566(7) Au3 0.01974(7) 0.01767(7) 0.01563(7) 0.00056(5) -0.00189(5) -0.01023(6) Au4 0.02382(8) 0.01927(7) 0.01415(7) -0.00175(5) 0.00108(5) -0.01335(6) S1 0.0252(5) 0.0254(5) 0.0146(4) -0.0019(4) 0.0008(4) -0.0148(4) S2 0.0192(4) 0.0211(5) 0.0152(4) -0.0017(4) 0.0009(3) -0.0082(4) P1 0.0197(5) 0.0250(5) 0.0155(5) -0.0018(4) -0.0010(4) -0.0120(4) P2 0.0252(5) 0.0176(5) 0.0170(5) 0.0017(4) -0.0054(4) -0.0122(4) P3 0.0253(5) 0.0222(5) 0.0151(5) -0.0036(4) 0.0025(4) -0.0154(4) P4 0.0203(5) 0.0201(5) 0.0150(5) 0.0005(4) -0.0004(4) -0.0108(4) P5 0.0312(6) 0.0245(6) 0.0265(6) 0.0034(4) -0.0058(5) -0.0133(5) P6 0.0375(7) 0.0336(7) 0.0416(7) -0.0121(6) 0.0163(6) -0.0201(6) F1 0.053(2) 0.0392(18) 0.081(3) -0.0257(17) 0.0128(18) -0.0187(16) F2 0.0439(17) 0.0462(18) 0.0557(19) -0.0229(15) 0.0050(14) -0.0251(15) F3 0.083(3) 0.057(2) 0.045(2) 0.0191(17) 0.0153(18) -0.027(2) F4 0.0342(16) 0.0481(19) 0.077(2) -0.0040(17) -0.0084(15) -0.0228(15) F5 0.061(2) 0.062(2) 0.053(2) 0.0287(17) -0.0125(16) -0.0334(18) F6 0.0439(17) 0.053(2) 0.059(2) -0.0117(16) -0.0214(15) -0.0211(16) F7 0.0441(10) 0.0523(11) 0.0457(10) -0.0060(8) -0.0025(8) -0.0243(9) F9 0.0441(10) 0.0523(11) 0.0457(10) -0.0060(8) -0.0025(8) -0.0243(9) F8 0.0441(10) 0.0523(11) 0.0457(10) -0.0060(8) -0.0025(8) -0.0243(9) F10 0.0441(10) 0.0523(11) 0.0457(10) -0.0060(8) -0.0025(8) -0.0243(9) F11 0.0441(10) 0.0523(11) 0.0457(10) -0.0060(8) -0.0025(8) -0.0243(9) F12 0.0441(10) 0.0523(11) 0.0457(10) -0.0060(8) -0.0025(8) -0.0243(9) F7B 0.0441(10) 0.0523(11) 0.0457(10) -0.0060(8) -0.0025(8) -0.0243(9) F8B 0.0441(10) 0.0523(11) 0.0457(10) -0.0060(8) -0.0025(8) -0.0243(9) F9B 0.0441(10) 0.0523(11) 0.0457(10) -0.0060(8) -0.0025(8) -0.0243(9) F10B 0.0441(10) 0.0523(11) 0.0457(10) -0.0060(8) -0.0025(8) -0.0243(9) F11B 0.0441(10) 0.0523(11) 0.0457(10) -0.0060(8) -0.0025(8) -0.0243(9) F12B 0.0441(10) 0.0523(11) 0.0457(10) -0.0060(8) -0.0025(8) -0.0243(9) O1 0.044(2) 0.042(2) 0.0367(19) 0.0020(16) -0.0094(15) -0.0234(17) O2 0.034(2) 0.105(4) 0.085(4) 0.058(3) 0.001(2) -0.011(2) C1 0.0212(19) 0.022(2) 0.0178(19) -0.0026(15) 0.0014(15) -0.0092(16) C2 0.029(2) 0.030(2) 0.028(2) -0.0014(18) -0.0056(18) -0.0119(19) C3 0.047(3) 0.028(2) 0.023(2) 0.0053(18) -0.002(2) -0.011(2) C4 0.051(3) 0.023(2) 0.035(3) -0.003(2) 0.011(2) -0.017(2) C5 0.043(3) 0.036(3) 0.047(3) 0.001(2) 0.004(2) -0.029(2) C6 0.031(2) 0.034(2) 0.030(2) 0.0039(19) -0.0062(18) -0.019(2) C7 0.022(2) 0.025(2) 0.022(2) -0.0019(16) 0.0007(16) -0.0112(17) C8 0.033(2) 0.027(2) 0.023(2) -0.0016(17) -0.0048(17) -0.0162(19) C9 0.038(3) 0.031(2) 0.031(2) 0.006(2) -0.013(2) -0.014(2) C10 0.037(3) 0.038(3) 0.045(3) 0.000(2) -0.013(2) -0.005(2) C11 0.039(3) 0.057(4) 0.033(3) -0.008(3) 0.001(2) 0.008(3) C12 0.036(3) 0.042(3) 0.023(2) -0.001(2) -0.003(2) 0.000(2) C13 0.026(2) 0.027(2) 0.0173(19) 0.0003(16) -0.0021(15) -0.0160(18) C14 0.024(2) 0.030(2) 0.024(2) 0.0015(17) -0.0028(16) -0.0131(18) C15 0.040(3) 0.025(2) 0.031(2) -0.0032(19) -0.006(2) -0.016(2) C16 0.048(3) 0.034(3) 0.026(2) 0.0030(19) -0.008(2) -0.029(2) C17 0.037(3) 0.051(3) 0.033(3) 0.005(2) -0.004(2) -0.032(2) C18 0.027(2) 0.039(3) 0.024(2) 0.0004(19) -0.0019(17) -0.019(2) C19 0.0225(19) 0.0197(19) 0.0164(18) -0.0031(15) -0.0006(15) -0.0101(16) C20 0.041(2) 0.030(2) 0.0166(19) 0.0013(17) -0.0024(17) -0.025(2) C21 0.038(2) 0.032(2) 0.021(2) -0.0002(17) -0.0041(18) -0.026(2) C22 0.0200(18) 0.0146(18) 0.0177(18) -0.0010(14) -0.0034(14) -0.0060(15) C23 0.030(2) 0.026(2) 0.0194(19) -0.0010(16) -0.0013(16) -0.0167(18) C24 0.026(2) 0.028(2) 0.0203(19) -0.0002(16) -0.0014(16) -0.0183(18) C25 0.029(2) 0.023(2) 0.018(2) -0.0025(16) -0.0043(16) -0.0062(18) C26 0.027(2) 0.041(3) 0.024(2) -0.0055(19) -0.0054(17) -0.012(2) C27 0.040(3) 0.079(4) 0.025(3) -0.016(3) -0.002(2) -0.017(3) C28 0.035(3) 0.111(6) 0.034(3) -0.033(3) 0.007(2) -0.011(3) C29 0.023(2) 0.086(5) 0.035(3) -0.018(3) -0.003(2) -0.006(3) C30 0.026(2) 0.042(3) 0.020(2) -0.0023(19) -0.0079(17) -0.005(2) C31 0.042(2) 0.024(2) 0.0171(19) 0.0010(16) -0.0071(17) -0.0220(19) C32 0.064(4) 0.029(3) 0.044(3) 0.012(2) -0.030(3) -0.026(3) C33 0.103(5) 0.031(3) 0.053(4) 0.014(3) -0.033(3) -0.044(3) C34 0.112(5) 0.051(3) 0.030(3) 0.005(2) -0.012(3) -0.066(4) C35 0.073(4) 0.056(3) 0.030(3) -0.004(2) 0.001(2) -0.054(3) C36 0.049(3) 0.037(3) 0.025(2) -0.0025(19) 0.000(2) -0.032(2) C37A 0.031(6) 0.041(8) 0.021(5) -0.013(5) 0.011(4) -0.023(5) C38A 0.033(6) 0.023(6) 0.020(6) 0.003(4) 0.008(4) -0.010(4) C39A 0.031(6) 0.063(9) 0.029(6) 0.009(6) 0.008(5) -0.014(6) C40A 0.022(5) 0.067(9) 0.049(7) 0.010(6) 0.010(5) -0.016(6) C41A 0.021(5) 0.064(9) 0.041(6) 0.011(6) -0.005(4) -0.011(5) C42A 0.024(5) 0.038(6) 0.016(4) 0.002(4) 0.009(4) -0.007(4) C37B 0.017(4) 0.024(5) 0.017(4) -0.003(4) -0.002(3) -0.011(3) C38B 0.015(4) 0.020(5) 0.021(5) -0.007(4) -0.002(3) -0.005(3) C39B 0.028(5) 0.038(5) 0.018(4) -0.004(4) 0.004(3) -0.017(4) C40B 0.020(4) 0.039(5) 0.035(5) -0.008(4) 0.005(3) -0.017(4) C41B 0.023(4) 0.026(4) 0.032(4) 0.000(3) -0.006(3) -0.010(3) C42B 0.021(4) 0.023(4) 0.020(4) 0.000(3) 0.002(3) -0.010(3) C43 0.028(2) 0.022(2) 0.0197(19) -0.0001(15) 0.0006(16) -0.0168(17) C44 0.030(2) 0.028(2) 0.022(2) -0.0037(17) 0.0030(17) -0.0179(19) C45 0.029(2) 0.036(3) 0.030(2) 0.0048(19) -0.0020(18) -0.020(2) C46 0.038(3) 0.041(3) 0.024(2) 0.0053(19) -0.0049(18) -0.030(2) C47 0.050(3) 0.037(3) 0.024(2) -0.0004(19) -0.001(2) -0.032(2) C48 0.038(2) 0.028(2) 0.022(2) -0.0043(17) 0.0005(18) -0.021(2) C49 0.028(2) 0.022(2) 0.022(2) -0.0048(16) 0.0024(16) -0.0152(17) C50 0.042(3) 0.028(2) 0.024(2) -0.0033(18) 0.0106(19) -0.019(2) C51 0.051(3) 0.025(2) 0.037(3) -0.009(2) 0.017(2) -0.016(2) C52 0.046(3) 0.022(2) 0.041(3) 0.000(2) 0.001(2) -0.013(2) C53 0.044(3) 0.027(2) 0.028(2) 0.0006(18) 0.002(2) -0.021(2) C54 0.029(2) 0.028(2) 0.024(2) 0.0000(17) 0.0008(17) -0.0183(19) C55 0.026(2) 0.0157(18) 0.0161(18) -0.0025(14) 0.0038(15) -0.0116(16) C56 0.024(2) 0.025(2) 0.0184(19) -0.0039(16) 0.0002(15) -0.0133(17) C57 0.0209(19) 0.021(2) 0.0166(18) -0.0003(15) -0.0015(15) -0.0095(16) C58 0.0238(19) 0.0201(19) 0.0176(18) -0.0059(15) 0.0034(15) -0.0132(16) C59 0.0224(19) 0.023(2) 0.0165(18) -0.0027(15) 0.0003(15) -0.0128(16) C60 0.025(2) 0.0215(19) 0.0128(17) -0.0025(14) -0.0001(14) -0.0120(16) C61 0.028(2) 0.023(2) 0.0173(19) -0.0013(15) 0.0035(16) -0.0159(17) C62 0.029(2) 0.026(2) 0.035(2) -0.0064(19) 0.0046(19) -0.0110(19) C63 0.043(3) 0.027(3) 0.051(3) -0.015(2) 0.014(2) -0.015(2) C64 0.059(3) 0.037(3) 0.039(3) -0.016(2) 0.013(2) -0.035(3) C65 0.052(3) 0.043(3) 0.033(3) -0.004(2) -0.003(2) -0.034(3) C66 0.038(2) 0.029(2) 0.024(2) -0.0003(18) -0.0033(18) -0.022(2) C67 0.0202(19) 0.023(2) 0.0171(18) -0.0018(15) -0.0011(14) -0.0125(16) C68 0.025(2) 0.024(2) 0.024(2) 0.0003(16) -0.0007(16) -0.0148(17) C69 0.026(2) 0.034(2) 0.022(2) -0.0027(18) 0.0031(16) -0.0177(19) C70 0.025(2) 0.032(2) 0.020(2) -0.0035(17) -0.0005(16) -0.0111(19) C71 0.030(2) 0.021(2) 0.026(2) -0.0006(17) 0.0008(17) -0.0089(18) C72 0.024(2) 0.025(2) 0.0199(19) -0.0009(16) 0.0005(16) -0.0131(17) C73 0.041(3) 0.087(5) 0.032(3) 0.023(3) 0.011(3) -0.001(3) C74 0.050(4) 0.102(6) 0.052(4) 0.004(4) -0.006(3) 0.012(4) C75 0.070(5) 0.105(7) 0.050(4) 0.014(4) -0.005(4) -0.008(5) C76 0.034(2) 0.028(2) 0.020(2) -0.0012(17) 0.0036(17) -0.012(2) C77 0.067(4) 0.032(3) 0.047(3) 0.000(3) 0.014(3) -0.001(3) C78 0.044(3) 0.075(4) 0.042(3) 0.001(3) -0.003(2) -0.039(3) C79 0.041(7) 0.070(10) 0.086(11) -0.006(8) -0.004(7) -0.018(7) C80 0.045(2) 0.052(2) 0.049(2) -0.0108(19) 0.0101(19) -0.023(2) O3 0.038(4) 0.037(5) 0.068(6) 0.011(4) 0.006(4) -0.015(4) C81 0.045(2) 0.052(2) 0.049(2) -0.0108(19) 0.0101(19) -0.023(2) C79B 0.022(4) 0.041(5) 0.029(4) -0.008(4) 0.002(3) -0.016(4) C80B 0.045(2) 0.052(2) 0.049(2) -0.0108(19) 0.0101(19) -0.023(2) O3B 0.024(3) 0.050(4) 0.039(4) -0.012(3) -0.001(3) -0.014(3) C81B 0.045(2) 0.052(2) 0.049(2) -0.0108(19) 0.0101(19) -0.023(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P4 2.2656(10) 2_656 ? Au1 S1 2.3400(10) . yes Au1 Au2 3.0130(2) . yes Au2 P1 2.2676(10) . yes Au2 S1 2.3358(10) . yes Au3 P2 2.2720(10) . yes Au3 S2 2.3395(10) . yes Au3 Au4 3.0847(2) 2_656 yes Au3 Au4 3.1505(2) . yes Au4 P3 2.2645(10) . yes Au4 S2 2.3392(9) . yes Au4 Au3 3.0846(2) 2_656 yes S1 C1 1.789(4) . ? S2 C37B 1.764(4) . ? S2 C37A 1.814(5) . ? P1 C7 1.813(4) . ? P1 C13 1.820(4) . ? P1 C19 1.824(4) . ? P2 C31 1.814(4) . ? P2 C25 1.819(4) . ? P2 C22 1.825(4) . ? P3 C43 1.805(4) . ? P3 C49 1.808(4) . ? P3 C55 1.814(4) . ? P4 C67 1.811(4) . ? P4 C61 1.816(4) . ? P4 C58 1.825(4) . ? P4 Au1 2.2656(10) 2_656 ? P5 F3 1.587(3) . ? P5 F5 1.587(3) . ? P5 F1 1.589(3) . ? P5 F2 1.596(3) . ? P5 F6 1.596(3) . ? P5 F4 1.600(3) . ? P6 F7B 1.452(8) . ? P6 F12 1.513(5) . ? P6 F10 1.549(5) . ? P6 F9B 1.553(8) . ? P6 F8B 1.580(8) . ? P6 F9 1.598(5) . ? P6 F11 1.608(5) . ? P6 F10B 1.640(8) . ? P6 F11B 1.651(8) . ? P6 F8 1.656(5) . ? P6 F7 1.693(5) . ? P6 F12B 1.782(9) . ? O1 C76 1.213(6) . ? O2 C73 1.218(8) . ? C1 C6 1.384(6) . ? C1 C2 1.390(6) . ? C2 C3 1.407(7) . ? C2 H2 0.9500 . ? C3 C4 1.359(7) . ? C3 H3 0.9500 . ? C4 C5 1.370(7) . ? C4 H4 0.9500 . ? C5 C6 1.386(6) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.374(6) . ? C7 C8 1.395(6) . ? C8 C9 1.392(6) . ? C8 H8 0.9500 . ? C9 C10 1.371(7) . ? C9 H9 0.9500 . ? C10 C11 1.371(8) . ? C10 H10 0.9500 . ? C11 C12 1.389(7) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.383(6) . ? C13 C14 1.401(6) . ? C14 C15 1.392(6) . ? C14 H14 0.9500 . ? C15 C16 1.373(7) . ? C15 H15 0.9500 . ? C16 C17 1.372(7) . ? C16 H16 0.9500 . ? C17 C18 1.400(7) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.385(5) . ? C19 C20 1.396(6) . ? C20 C21 1.388(6) . ? C20 H20 0.9500 . ? C21 C22 1.385(6) . ? C21 H21 0.9500 . ? C22 C23 1.395(6) . ? C23 C24 1.388(6) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.388(6) . ? C25 C26 1.405(6) . ? C26 C27 1.376(7) . ? C26 H26 0.9500 . ? C27 C28 1.377(8) . ? C27 H27 0.9500 . ? C28 C29 1.385(8) . ? C28 H28 0.9500 . ? C29 C30 1.382(7) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.384(6) . ? C31 C32 1.392(7) . ? C32 C33 1.386(7) . ? C32 H32 0.9500 . ? C33 C34 1.379(9) . ? C33 H33 0.9500 . ? C34 C35 1.374(9) . ? C34 H34 0.9500 . ? C35 C36 1.392(6) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37A C38A 1.3900 . ? C37A C42A 1.3900 . ? C38A C39A 1.3900 . ? C38A H38A 0.9500 . ? C39A C40A 1.3900 . ? C39A H39A 0.9500 . ? C40A C41A 1.3900 . ? C40A H40A 0.9500 . ? C41A C42A 1.3900 . ? C41A H41A 0.9500 . ? C42A H42A 0.9500 . ? C37B C38B 1.3900 . ? C37B C42B 1.3900 . ? C38B C39B 1.3900 . ? C38B H38B 0.9500 . ? C39B C40B 1.3900 . ? C39B H39B 0.9500 . ? C40B C41B 1.3900 . ? C40B H40B 0.9500 . ? C41B C42B 1.3900 . ? C41B H41B 0.9500 . ? C42B H42B 0.9500 . ? C43 C48 1.393(6) . ? C43 C44 1.397(6) . ? C44 C45 1.393(6) . ? C44 H44 0.9500 . ? C45 C46 1.387(7) . ? C45 H45 0.9500 . ? C46 C47 1.387(7) . ? C46 H46 0.9500 . ? C47 C48 1.382(6) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C54 1.393(6) . ? C49 C50 1.397(6) . ? C50 C51 1.390(7) . ? C50 H50 0.9500 . ? C51 C52 1.386(7) . ? C51 H51 0.9500 . ? C52 C53 1.380(7) . ? C52 H52 0.9500 . ? C53 C54 1.396(6) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C56 1.394(6) . ? C55 C60 1.395(5) . ? C56 C57 1.388(5) . ? C56 H56 0.9500 . ? C57 C58 1.388(5) . ? C57 H57 0.9500 . ? C58 C59 1.393(5) . ? C59 C60 1.394(5) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C62 1.385(6) . ? C61 C66 1.393(6) . ? C62 C63 1.399(7) . ? C62 H62 0.9500 . ? C63 C64 1.386(8) . ? C63 H63 0.9500 . ? C64 C65 1.376(7) . ? C64 H64 0.9500 . ? C65 C66 1.394(6) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C72 1.392(6) . ? C67 C68 1.398(5) . ? C68 C69 1.390(6) . ? C68 H68 0.9500 . ? C69 C70 1.385(6) . ? C69 H69 0.9500 . ? C70 C71 1.390(6) . ? C70 H70 0.9500 . ? C71 C72 1.388(6) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 C74 1.474(10) . ? C73 C75 1.500(12) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 C78 1.493(7) . ? C76 C77 1.497(7) . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 C80 1.513(16) . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 O3 1.347(9) . ? C80 C81 1.487(8) . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C79B H79D 0.9800 . ? C79B H79E 0.9800 . ? C79B H79F 0.9800 . ? 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 P4 Au1 S1 176.91(4) 2_656 . ? P4 Au1 Au2 131.20(3) 2_656 . ? S1 Au1 Au2 49.82(2) . . ? P1 Au2 S1 171.35(4) . . ? P1 Au2 Au1 125.02(3) . . ? S1 Au2 Au1 49.94(2) . . ? P2 Au3 S2 176.89(3) . . ? P2 Au3 Au4 104.01(3) . 2_656 ? S2 Au3 Au4 77.06(2) . 2_656 ? P2 Au3 Au4 129.26(3) . . ? S2 Au3 Au4 47.67(2) . . ? Au4 Au3 Au4 89.577(5) 2_656 . ? P3 Au4 S2 176.97(4) . . ? P3 Au4 Au3 104.99(3) . 2_656 ? S2 Au4 Au3 77.64(2) . 2_656 ? P3 Au4 Au3 130.26(3) . . ? S2 Au4 Au3 47.68(2) . . ? Au3 Au4 Au3 90.422(5) 2_656 . ? C1 S1 Au2 113.09(13) . . ? C1 S1 Au1 107.69(13) . . ? Au2 S1 Au1 80.24(3) . . ? C37B S2 Au4 109.4(3) . . ? C37A S2 Au4 96.4(3) . . ? C37B S2 Au3 114.1(2) . . ? C37A S2 Au3 106.1(3) . . ? Au4 S2 Au3 84.66(3) . . ? C7 P1 C13 107.38(19) . . ? C7 P1 C19 106.35(18) . . ? C13 P1 C19 106.71(18) . . ? C7 P1 Au2 114.42(14) . . ? C13 P1 Au2 110.58(14) . . ? C19 P1 Au2 111.01(13) . . ? C31 P2 C25 105.0(2) . . ? C31 P2 C22 108.43(18) . . ? C25 P2 C22 105.23(18) . . ? C31 P2 Au3 109.96(15) . . ? C25 P2 Au3 113.39(14) . . ? C22 P2 Au3 114.30(13) . . ? C43 P3 C49 106.25(19) . . ? C43 P3 C55 105.50(18) . . ? C49 P3 C55 107.52(18) . . ? C43 P3 Au4 112.38(14) . . ? C49 P3 Au4 111.72(14) . . ? C55 P3 Au4 113.00(13) . . ? C67 P4 C61 105.85(18) . . ? C67 P4 C58 107.31(18) . . ? C61 P4 C58 105.21(17) . . ? C67 P4 Au1 111.07(13) . 2_656 ? C61 P4 Au1 113.83(14) . 2_656 ? C58 P4 Au1 113.04(13) . 2_656 ? F3 P5 F5 178.7(2) . . ? F3 P5 F1 91.3(2) . . ? F5 P5 F1 89.9(2) . . ? F3 P5 F2 88.91(19) . . ? F5 P5 F2 89.8(2) . . ? F1 P5 F2 179.8(2) . . ? F3 P5 F6 90.5(2) . . ? F5 P5 F6 89.16(19) . . ? F1 P5 F6 90.43(18) . . ? F2 P5 F6 89.63(17) . . ? F3 P5 F4 90.4(2) . . ? F5 P5 F4 89.93(19) . . ? F1 P5 F4 89.57(18) . . ? F2 P5 F4 90.37(17) . . ? F6 P5 F4 179.1(2) . . ? F7B P6 F12 136.7(4) . . ? F7B P6 F10 114.8(4) . . ? F12 P6 F10 96.3(3) . . ? F7B P6 F9B 100.2(5) . . ? F12 P6 F9B 121.6(4) . . ? F10 P6 F9B 61.3(4) . . ? F7B P6 F8B 99.3(5) . . ? F12 P6 F8B 70.9(4) . . ? F10 P6 F8B 138.7(4) . . ? F9B P6 F8B 91.4(5) . . ? F7B P6 F9 113.2(4) . . ? F12 P6 F9 93.4(3) . . ? F10 P6 F9 92.8(3) . . ? F8B P6 F9 50.8(4) . . ? F7B P6 F11 58.9(4) . . ? F12 P6 F11 93.5(3) . . ? F10 P6 F11 90.3(3) . . ? F9B P6 F11 135.2(4) . . ? F8B P6 F11 128.5(4) . . ? F9 P6 F11 172.1(3) . . ? F7B P6 F10B 94.8(5) . . ? F12 P6 F10B 95.0(4) . . ? F9B P6 F10B 91.4(5) . . ? F8B P6 F10B 164.9(5) . . ? F9 P6 F10B 127.2(4) . . ? F11 P6 F10B 55.9(4) . . ? F7B P6 F11B 94.9(5) . . ? F10 P6 F11B 110.3(4) . . ? F9B P6 F11B 164.8(5) . . ? F8B P6 F11B 88.0(5) . . ? F9 P6 F11B 132.0(4) . . ? F11 P6 F11B 53.0(4) . . ? F10B P6 F11B 85.4(5) . . ? F7B P6 F8 58.4(4) . . ? F12 P6 F8 91.2(3) . . ? F10 P6 F8 172.4(3) . . ? F9B P6 F8 115.1(4) . . ? F8B P6 F8 45.2(4) . . ? F9 P6 F8 87.5(2) . . ? F11 P6 F8 88.5(2) . . ? F10B P6 F8 144.1(4) . . ? F11B P6 F8 74.7(3) . . ? F12 P6 F7 175.2(3) . . ? F10 P6 F7 88.4(2) . . ? F9B P6 F7 61.1(4) . . ? F8B P6 F7 105.6(4) . . ? F9 P6 F7 86.6(2) . . ? F11 P6 F7 86.2(2) . . ? F10B P6 F7 88.8(4) . . ? F11B P6 F7 133.5(4) . . ? F8 P6 F7 84.0(2) . . ? F7B P6 F12B 172.8(5) . . ? F10 P6 F12B 65.6(3) . . ? F9B P6 F12B 86.3(4) . . ? F8B P6 F12B 83.4(4) . . ? F9 P6 F12B 73.7(3) . . ? F11 P6 F12B 114.2(3) . . ? F10B P6 F12B 81.9(4) . . ? F11B P6 F12B 78.5(4) . . ? F8 P6 F12B 121.6(3) . . ? F7 P6 F12B 145.9(3) . . ? C6 C1 C2 120.1(4) . . ? C6 C1 S1 121.3(3) . . ? C2 C1 S1 118.3(3) . . ? C1 C2 C3 118.3(4) . . ? C1 C2 H2 120.9 . . ? C3 C2 H2 120.9 . . ? C4 C3 C2 121.0(4) . . ? C4 C3 H3 119.5 . . ? C2 C3 H3 119.5 . . ? C3 C4 C5 120.5(4) . . ? C3 C4 H4 119.7 . . ? C5 C4 H4 119.7 . . ? C4 C5 C6 119.8(5) . . ? C4 C5 H5 120.1 . . ? C6 C5 H5 120.1 . . ? C1 C6 C5 120.3(4) . . ? C1 C6 H6 119.8 . . ? C5 C6 H6 119.8 . . ? C12 C7 C8 119.8(4) . . ? C12 C7 P1 122.1(3) . . ? C8 C7 P1 118.1(3) . . ? C9 C8 C7 119.6(4) . . ? C9 C8 H8 120.2 . . ? C7 C8 H8 120.2 . . ? C10 C9 C8 119.9(4) . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C10 C11 120.4(5) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C10 C11 C12 120.3(5) . . ? C10 C11 H11 119.9 . . ? C12 C11 H11 119.9 . . ? C7 C12 C11 119.9(5) . . ? C7 C12 H12 120.1 . . ? C11 C12 H12 120.1 . . ? C18 C13 C14 119.8(4) . . ? C18 C13 P1 121.6(3) . . ? C14 C13 P1 118.6(3) . . ? C15 C14 C13 119.9(4) . . ? C15 C14 H14 120.1 . . ? C13 C14 H14 120.1 . . ? C16 C15 C14 120.0(4) . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C17 C16 C15 120.3(4) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C18 120.8(4) . . ? C16 C17 H17 119.6 . . ? C18 C17 H17 119.6 . . ? C13 C18 C17 119.1(4) . . ? C13 C18 H18 120.4 . . ? C17 C18 H18 120.4 . . ? C24 C19 C20 119.6(4) . . ? C24 C19 P1 122.9(3) . . ? C20 C19 P1 117.5(3) . . ? C21 C20 C19 120.6(4) . . ? C21 C20 H20 119.7 . . ? C19 C20 H20 119.7 . . ? C22 C21 C20 119.6(4) . . ? C22 C21 H21 120.2 . . ? C20 C21 H21 120.2 . . ? C21 C22 C23 119.9(4) . . ? C21 C22 P2 121.6(3) . . ? C23 C22 P2 118.5(3) . . ? C24 C23 C22 120.4(4) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C19 C24 C23 119.9(4) . . ? C19 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? C30 C25 C26 119.3(4) . . ? C30 C25 P2 123.4(3) . . ? C26 C25 P2 117.3(3) . . ? C27 C26 C25 119.8(4) . . ? C27 C26 H26 120.1 . . ? C25 C26 H26 120.1 . . ? C26 C27 C28 120.3(5) . . ? C26 C27 H27 119.9 . . ? C28 C27 H27 119.9 . . ? C27 C28 C29 120.6(5) . . ? C27 C28 H28 119.7 . . ? C29 C28 H28 119.7 . . ? C30 C29 C28 119.6(5) . . ? C30 C29 H29 120.2 . . ? C28 C29 H29 120.2 . . ? C29 C30 C25 120.4(4) . . ? C29 C30 H30 119.8 . . ? C25 C30 H30 119.8 . . ? C36 C31 C32 119.6(4) . . ? C36 C31 P2 120.1(3) . . ? C32 C31 P2 120.3(4) . . ? C33 C32 C31 120.0(5) . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C34 C33 C32 119.9(5) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C35 C34 C33 120.4(5) . . ? C35 C34 H34 119.8 . . ? C33 C34 H34 119.8 . . ? C34 C35 C36 120.1(5) . . ? C34 C35 H35 119.9 . . ? C36 C35 H35 119.9 . . ? C31 C36 C35 119.9(5) . . ? C31 C36 H36 120.1 . . ? C35 C36 H36 120.1 . . ? C38A C37A C42A 120.0 . . ? C38A C37A S2 123.4(4) . . ? C42A C37A S2 116.5(4) . . ? C39A C38A C37A 120.0 . . ? C39A C38A H38A 120.0 . . ? C37A C38A H38A 120.0 . . ? C38A C39A C40A 120.0 . . ? C38A C39A H39A 120.0 . . ? C40A C39A H39A 120.0 . . ? C39A C40A C41A 120.0 . . ? C39A C40A H40A 120.0 . . ? C41A C40A H40A 120.0 . . ? C42A C41A C40A 120.0 . . ? C42A C41A H41A 120.0 . . ? C40A C41A H41A 120.0 . . ? C41A C42A C37A 120.0 . . ? C41A C42A H42A 120.0 . . ? C37A C42A H42A 120.0 . . ? C38B C37B C42B 120.0 . . ? C38B C37B S2 122.8(3) . . ? C42B C37B S2 117.0(3) . . ? C37B C38B C39B 120.0 . . ? C37B C38B H38B 120.0 . . ? C39B C38B H38B 120.0 . . ? C38B C39B C40B 120.0 . . ? C38B C39B H39B 120.0 . . ? C40B C39B H39B 120.0 . . ? C41B C40B C39B 120.0 . . ? C41B C40B H40B 120.0 . . ? C39B C40B H40B 120.0 . . ? C40B C41B C42B 120.0 . . ? C40B C41B H41B 120.0 . . ? C42B C41B H41B 120.0 . . ? C41B C42B C37B 120.0 . . ? C41B C42B H42B 120.0 . . ? C37B C42B H42B 120.0 . . ? C48 C43 C44 119.6(4) . . ? C48 C43 P3 120.7(3) . . ? C44 C43 P3 119.7(3) . . ? C45 C44 C43 119.8(4) . . ? C45 C44 H44 120.1 . . ? C43 C44 H44 120.1 . . ? C46 C45 C44 120.0(4) . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C45 C46 C47 120.1(4) . . ? C45 C46 H46 120.0 . . ? C47 C46 H46 120.0 . . ? C48 C47 C46 120.2(4) . . ? C48 C47 H47 119.9 . . ? C46 C47 H47 119.9 . . ? C47 C48 C43 120.3(4) . . ? C47 C48 H48 119.9 . . ? C43 C48 H48 119.9 . . ? C54 C49 C50 119.4(4) . . ? C54 C49 P3 117.5(3) . . ? C50 C49 P3 123.1(3) . . ? C51 C50 C49 120.0(4) . . ? C51 C50 H50 120.0 . . ? C49 C50 H50 120.0 . . ? C52 C51 C50 119.8(4) . . ? C52 C51 H51 120.1 . . ? C50 C51 H51 120.1 . . ? C53 C52 C51 121.1(5) . . ? C53 C52 H52 119.4 . . ? C51 C52 H52 119.4 . . ? C52 C53 C54 119.1(4) . . ? C52 C53 H53 120.4 . . ? C54 C53 H53 120.4 . . ? C49 C54 C53 120.6(4) . . ? C49 C54 H54 119.7 . . ? C53 C54 H54 119.7 . . ? C56 C55 C60 119.3(3) . . ? C56 C55 P3 120.9(3) . . ? C60 C55 P3 119.6(3) . . ? C57 C56 C55 120.2(4) . . ? C57 C56 H56 119.9 . . ? C55 C56 H56 119.9 . . ? C56 C57 C58 120.7(4) . . ? C56 C57 H57 119.7 . . ? C58 C57 H57 119.7 . . ? C57 C58 C59 119.3(4) . . ? C57 C58 P4 119.9(3) . . ? C59 C58 P4 120.8(3) . . ? C58 C59 C60 120.3(4) . . ? C58 C59 H59 119.9 . . ? C60 C59 H59 119.9 . . ? C59 C60 C55 120.2(4) . . ? C59 C60 H60 119.9 . . ? C55 C60 H60 119.9 . . ? C62 C61 C66 120.2(4) . . ? C62 C61 P4 119.0(3) . . ? C66 C61 P4 120.8(3) . . ? C61 C62 C63 119.5(5) . . ? C61 C62 H62 120.2 . . ? C63 C62 H62 120.2 . . ? C64 C63 C62 120.2(5) . . ? C64 C63 H63 119.9 . . ? C62 C63 H63 119.9 . . ? C65 C64 C63 120.0(4) . . ? C65 C64 H64 120.0 . . ? C63 C64 H64 120.0 . . ? C64 C65 C66 120.4(5) . . ? C64 C65 H65 119.8 . . ? C66 C65 H65 119.8 . . ? C61 C66 C65 119.6(4) . . ? C61 C66 H66 120.2 . . ? C65 C66 H66 120.2 . . ? C72 C67 C68 119.7(4) . . ? C72 C67 P4 123.7(3) . . ? C68 C67 P4 116.5(3) . . ? C69 C68 C67 119.8(4) . . ? C69 C68 H68 120.1 . . ? C67 C68 H68 120.1 . . ? C70 C69 C68 120.4(4) . . ? C70 C69 H69 119.8 . . ? C68 C69 H69 119.8 . . ? C69 C70 C71 119.8(4) . . ? C69 C70 H70 120.1 . . ? C71 C70 H70 120.1 . . ? C72 C71 C70 120.3(4) . . ? C72 C71 H71 119.8 . . ? C70 C71 H71 119.8 . . ? C71 C72 C67 119.9(4) . . ? C71 C72 H72 120.0 . . ? C67 C72 H72 120.0 . . ? O2 C73 C74 121.6(9) . . ? O2 C73 C75 121.8(7) . . ? C74 C73 C75 116.6(7) . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C73 C75 H75A 109.5 . . ? C73 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C73 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? O1 C76 C78 121.0(5) . . ? O1 C76 C77 122.6(5) . . ? C78 C76 C77 116.4(5) . . ? C76 C77 H77A 109.5 . . ? C76 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C76 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C76 C78 H78A 109.5 . . ? C76 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C76 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? O3 C80 C81 112.6(6) . . ? O3 C80 C79 110.5(8) . . ? C81 C80 C79 131.8(7) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 30.03 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.582 _refine_diff_density_min -1.459 _refine_diff_density_rms 0.155 # start Validation Reply Form _vrf_PUBL432_GLOBAL ; PROBLEM: Short Inter X...Y Contact RESPONSE: The apparent short contacts are due to the disorder. ; # end Validation Reply Form #===END======================================================================== data_5 _database_code_depnum_ccdc_archive 'CCDC 817756' #TrackingRef '- all_revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H33 Au2 P2 S, F6 P, (C H2 Cl2)' _chemical_formula_sum 'C43 H35 Au2 Cl2 F6 P3 S' _chemical_formula_weight 1255.51 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.4289(9) _cell_length_b 14.5787(11) _cell_length_c 14.9984(11) _cell_angle_alpha 64.147(2) _cell_angle_beta 81.263(2) _cell_angle_gamma 71.597(3) _cell_volume 2320.3(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 10607 _cell_measurement_theta_min 2.05 _cell_measurement_theta_max 27.63 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.797 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1200 _exptl_absorpt_coefficient_mu 6.632 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3750 _exptl_absorpt_correction_T_max 0.6156 _exptl_absorpt_process_details 'SADABS-2008/1 (Sheldrick, 2008)' _publ_section_exptl_refinement ; The CH~2~Cl~2~ solvent molecule was disordered over two sites with equal occupancies. Furthermore, the chlorines atoms in the second part of CH~2~Cl~2~ molecule were disordered over three sites with occupancies 0.24/0.13?0.13. All non-hydrogen atoms of the disordered CH~2~Cl~2~ molecules were so that their U~ij~ components approximate to isotropic behavior. One of the phenyl rings (C7-C17) was also disordered over two sites with occupancies 0.51/0.49. All phenyl rings were slightly disordered and therefore the carbon atoms were fitted to a regular hexagon with C---C distance of 1.39 \%A. The anisotropic diplacement parameters of the adjacent carbon atoms in the phenyl rings were restrained to be similar. The hydrogen atoms were positioned geometrically and constrained to ride on their parent atoms, with C---H = 0.95 \%A, and U~iso~ = 1.2 U~eq~(parent atom). The highest peak is located 0.85 \%A from atom Cl1C and the deepest hole is located 0.03 \%A from atom C35. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30867 _diffrn_reflns_av_R_equivalents 0.0413 _diffrn_reflns_av_sigmaI/netI 0.0566 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.05 _diffrn_reflns_theta_max 27.63 _reflns_number_total 10607 _reflns_number_gt 7573 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2008)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.2c (Brandenburg, 2009)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+26.7457P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10607 _refine_ls_number_parameters 440 _refine_ls_number_restraints 148 _refine_ls_R_factor_all 0.0861 _refine_ls_R_factor_gt 0.0527 _refine_ls_wR_factor_ref 0.1440 _refine_ls_wR_factor_gt 0.1304 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.64090(3) 0.00563(3) 0.36814(2) 0.03087(12) Uani 1 1 d . A . Au2 Au 0.63467(3) 0.00397(3) 0.57203(2) 0.03217(12) Uani 1 1 d . . . S1 S 0.6186(2) -0.12421(17) 0.52499(16) 0.0295(5) Uani 1 1 d . . . P1 P 0.6637(3) 0.1368(2) 0.21955(18) 0.0446(8) Uani 1 1 d . . . P2 P 0.6400(2) 0.1288(2) 0.6218(2) 0.0395(6) Uani 1 1 d . . . P3 P 0.8298(2) 0.6703(2) 0.2114(2) 0.0438(7) Uani 1 1 d . . . F1 F 0.8330(6) 0.5791(6) 0.3200(5) 0.065(2) Uani 1 1 d . . . F2 F 0.8852(7) 0.5840(6) 0.1678(6) 0.082(3) Uani 1 1 d . . . F3 F 0.8237(6) 0.7615(5) 0.1018(5) 0.0588(18) Uani 1 1 d . . . F4 F 0.7743(6) 0.7577(5) 0.2539(5) 0.0564(17) Uani 1 1 d . . . F5 F 0.9524(6) 0.6767(7) 0.2233(7) 0.081(2) Uani 1 1 d . . . F6 F 0.7071(6) 0.6644(5) 0.2000(5) 0.0510(16) Uani 1 1 d . . . C1 C 0.7474(5) -0.2275(4) 0.5487(5) 0.029(2) Uani 1 1 d G . . C2 C 0.7705(6) -0.2887(6) 0.4947(5) 0.045(3) Uani 1 1 d G . . H2 H 0.7218 -0.2703 0.4428 0.054 Uiso 1 1 calc R . . C3 C 0.8647(7) -0.3770(6) 0.5168(6) 0.061(4) Uani 1 1 d G . . H3 H 0.8805 -0.4189 0.4799 0.073 Uiso 1 1 calc R . . C4 C 0.9359(6) -0.4040(5) 0.5928(6) 0.071(4) Uani 1 1 d G . . H4 H 1.0003 -0.4643 0.6078 0.085 Uiso 1 1 calc R . . C5 C 0.9129(6) -0.3428(6) 0.6467(5) 0.054(3) Uani 1 1 d G . . H5 H 0.9615 -0.3612 0.6987 0.065 Uiso 1 1 calc R . . C6 C 0.8186(6) -0.2545(5) 0.6247(4) 0.040(2) Uani 1 1 d G . . H6 H 0.8029 -0.2126 0.6615 0.048 Uiso 1 1 calc R . . C7 C 0.7616(10) 0.0834(10) 0.1411(8) 0.0299(12) Uani 0.493(8) 1 d PG A 1 C8 C 0.7882(10) 0.1547(7) 0.0487(8) 0.0299(12) Uani 0.493(8) 1 d PG A 1 H8 H 0.7478 0.2279 0.0253 0.036 Uiso 0.493(8) 1 calc PR A 1 C9 C 0.8739(10) 0.1190(8) -0.0095(7) 0.0299(12) Uani 0.493(8) 1 d PG A 1 H9 H 0.8920 0.1677 -0.0727 0.036 Uiso 0.493(8) 1 calc PR A 1 C10 C 0.9330(10) 0.0119(9) 0.0247(8) 0.0299(12) Uani 0.493(8) 1 d PG . 1 C11 C 0.9064(12) -0.0595(7) 0.1171(9) 0.0299(12) Uani 0.493(8) 1 d PG A 1 H11 H 0.9468 -0.1326 0.1404 0.036 Uiso 0.493(8) 1 calc PR A 1 C12 C 0.8208(13) -0.0237(9) 0.1753(7) 0.0299(12) Uani 0.493(8) 1 d PG A 1 H12 H 0.8026 -0.0725 0.2384 0.036 Uiso 0.493(8) 1 calc PR A 1 C7B C 0.7980(9) 0.0965(10) 0.1539(8) 0.0299(12) Uani 0.507(8) 1 d PG A 2 C8B C 0.8642(10) 0.1624(7) 0.0937(9) 0.0299(12) Uani 0.507(8) 1 d PG A 2 H8B H 0.8498 0.2312 0.0919 0.036 Uiso 0.507(8) 1 calc PR A 2 C9B C 0.9516(9) 0.1277(8) 0.0361(8) 0.0299(12) Uani 0.507(8) 1 d PG A 2 H9B H 0.9968 0.1727 -0.0051 0.036 Uiso 0.507(8) 1 calc PR A 2 C10B C 0.9727(10) 0.0270(9) 0.0387(8) 0.0299(12) Uani 0.507(8) 1 d PG . 2 C11B C 0.9065(12) -0.0388(7) 0.0989(10) 0.0299(12) Uani 0.507(8) 1 d PG A 2 H11B H 0.9210 -0.1076 0.1007 0.036 Uiso 0.507(8) 1 calc PR A 2 C12B C 0.8191(11) -0.0041(9) 0.1565(9) 0.0299(12) Uani 0.507(8) 1 d PG A 2 H12B H 0.7739 -0.0491 0.1977 0.036 Uiso 0.507(8) 1 calc PR A 2 C13 C 0.5400(7) 0.1987(8) 0.1436(6) 0.076(2) Uani 1 1 d GU A . C14 C 0.4359(8) 0.2311(8) 0.1863(4) 0.077(2) Uani 1 1 d GU . . H14 H 0.4318 0.2217 0.2534 0.093 Uiso 1 1 calc R A . C15 C 0.3379(7) 0.2772(8) 0.1309(6) 0.081(2) Uani 1 1 d GU A . H15 H 0.2668 0.2993 0.1601 0.097 Uiso 1 1 calc R . . C16 C 0.3439(7) 0.2909(8) 0.0327(6) 0.081(2) Uani 1 1 d GU . . H16 H 0.2768 0.3224 -0.0052 0.098 Uiso 1 1 calc R A . C17 C 0.4479(8) 0.2586(8) -0.0100(4) 0.082(2) Uani 1 1 d GU A . H17 H 0.4520 0.2679 -0.0771 0.099 Uiso 1 1 calc R . . C18 C 0.5460(7) 0.2125(8) 0.0455(6) 0.081(2) Uani 1 1 d GU . . H18 H 0.6171 0.1903 0.0163 0.097 Uiso 1 1 calc R A . C19 C 0.6986(7) 0.2397(5) 0.2380(6) 0.051(3) Uani 1 1 d G A . C20 C 0.7768(7) 0.2075(6) 0.3104(6) 0.065(4) Uani 1 1 d G . . H20 H 0.8093 0.1340 0.3489 0.077 Uiso 1 1 calc R A . C21 C 0.8075(7) 0.2828(9) 0.3265(7) 0.090(5) Uani 1 1 d G A . H21 H 0.8610 0.2607 0.3760 0.107 Uiso 1 1 calc R . . C22 C 0.7600(9) 0.3903(8) 0.2701(9) 0.088(5) Uani 1 1 d G . . H22 H 0.7810 0.4418 0.2811 0.106 Uiso 1 1 calc R A . C23 C 0.6818(9) 0.4225(5) 0.1977(8) 0.088(6) Uani 1 1 d G A . H23 H 0.6494 0.4960 0.1592 0.106 Uiso 1 1 calc R . . C24 C 0.6511(7) 0.3472(6) 0.1817(6) 0.067(4) Uani 1 1 d G . . H24 H 0.5977 0.3693 0.1322 0.080 Uiso 1 1 calc R A . C25 C 0.5454(6) 0.2590(4) 0.5546(5) 0.041(3) Uani 1 1 d G . . C26 C 0.5358(6) 0.2943(5) 0.4530(5) 0.046(3) Uani 1 1 d G . . H26 H 0.5790 0.2509 0.4205 0.056 Uiso 1 1 calc R . . C27 C 0.4629(7) 0.3931(6) 0.3991(5) 0.056(3) Uani 1 1 d G . . H27 H 0.4563 0.4173 0.3297 0.068 Uiso 1 1 calc R . . C28 C 0.3996(6) 0.4566(5) 0.4467(7) 0.069(4) Uani 1 1 d G . . H28 H 0.3498 0.5242 0.4098 0.083 Uiso 1 1 calc R . . C29 C 0.4092(6) 0.4213(6) 0.5483(7) 0.069(4) Uani 1 1 d G . . H29 H 0.3660 0.4647 0.5808 0.083 Uiso 1 1 calc R . . C30 C 0.4821(7) 0.3225(6) 0.6022(5) 0.053(3) Uani 1 1 d G . . H30 H 0.4887 0.2984 0.6716 0.063 Uiso 1 1 calc R . . C31 C 0.5951(6) 0.0899(8) 0.7505(4) 0.0646(19) Uani 1 1 d GU . . C32 C 0.4813(5) 0.0952(8) 0.7733(4) 0.0617(19) Uani 1 1 d GU . . H32 H 0.4289 0.1224 0.7217 0.074 Uiso 1 1 calc R . . C33 C 0.4441(5) 0.0605(8) 0.8716(5) 0.0622(19) Uani 1 1 d GU . . H33 H 0.3663 0.0641 0.8872 0.075 Uiso 1 1 calc R . . C34 C 0.5208(6) 0.0206(9) 0.9471(4) 0.0662(19) Uani 1 1 d GU . . C35 C 0.6347(5) 0.0153(9) 0.9243(5) 0.073(2) Uani 1 1 d GU . . H35 H 0.6871 -0.0120 0.9759 0.087 Uiso 1 1 calc R . . C36 C 0.6718(4) 0.0499(9) 0.8260(5) 0.072(2) Uani 1 1 d GU . . H36 H 0.7496 0.0463 0.8104 0.086 Uiso 1 1 calc R . . C37 C 0.7801(6) 0.1443(9) 0.6131(10) 0.092(3) Uani 1 1 d GU . . C38 C 0.7950(6) 0.2297(8) 0.6234(10) 0.096(3) Uani 1 1 d GU . . H38 H 0.7312 0.2813 0.6334 0.116 Uiso 1 1 calc R . . C39 C 0.9035(8) 0.2398(8) 0.6191(10) 0.099(3) Uani 1 1 d GU . . H39 H 0.9137 0.2982 0.6261 0.118 Uiso 1 1 calc R . . C40 C 0.9970(6) 0.1644(9) 0.6045(10) 0.098(3) Uani 1 1 d GU . . H40 H 1.0711 0.1713 0.6015 0.118 Uiso 1 1 calc R . . C41 C 0.9820(6) 0.0790(8) 0.5942(10) 0.097(3) Uani 1 1 d GU . . H41 H 1.0459 0.0275 0.5842 0.116 Uiso 1 1 calc R . . C42 C 0.8736(8) 0.0689(8) 0.5985(10) 0.094(3) Uani 1 1 d GU . . H42 H 0.8633 0.0106 0.5914 0.113 Uiso 1 1 calc R . . C43 C 0.8067(19) 0.4134(19) 0.817(2) 0.082(9) Uani 0.50 1 d PDU . . H43A H 0.8620 0.4010 0.8352 0.150 Uiso 0.24 1 d P B 3 H43B H 0.7870 0.4736 0.7367 0.150 Uiso 0.24 1 d P C 3 Cl1A Cl 0.7681(9) 0.3000(7) 0.8085(6) 0.0329(13) Uani 0.24 1 d PD D 3 Cl2A Cl 0.6746(8) 0.4603(7) 0.8752(6) 0.0329(13) Uani 0.24 1 d PD D 3 H43C H 0.7911 0.4940 0.7475 0.150 Uiso 0.13 1 d P E 4 H43D H 0.8677 0.3814 0.8205 0.150 Uiso 0.13 1 d P F 4 Cl1B Cl 0.6909(14) 0.377(2) 0.8042(18) 0.0329(13) Uani 0.13 1 d PD D 4 Cl2B Cl 0.7758(18) 0.4548(15) 0.9184(11) 0.0329(13) Uani 0.13 1 d PD D 4 H43E H 0.7909 0.4950 0.7415 0.039 Uiso 0.13 1 d P G 4 H43F H 0.8661 0.3871 0.8231 0.039 Uiso 0.13 1 d P H 4 Cl1C Cl 0.7104(16) 0.364(2) 0.7941(18) 0.0329(13) Uani 0.13 1 d PD D 4 Cl2C Cl 0.7295(18) 0.4848(14) 0.8902(12) 0.0329(13) Uani 0.13 1 d PD D 4 C44 C 1.0107(14) 0.3927(16) 1.0716(13) 0.051(6) Uani 0.50 1 d PDU I 5 H44A H 1.0744 0.4051 1.0237 0.061 Uiso 0.50 1 calc PR I 5 H44B H 1.0033 0.4363 1.1087 0.061 Uiso 0.50 1 calc PR I 5 Cl3 Cl 1.0482(7) 0.2715(10) 1.1487(8) 0.106(3) Uani 0.50 1 d PDU I 5 Cl4 Cl 0.8933(9) 0.4416(9) 1.0060(8) 0.110(3) Uani 0.50 1 d PDU I 5 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 Au1 0.0380(2) 0.02308(19) 0.01987(17) -0.00721(14) 0.00336(14) 0.00230(15) Au2 0.0412(2) 0.0244(2) 0.02278(18) -0.01033(14) 0.00632(15) -0.00093(16) S1 0.0296(12) 0.0207(11) 0.0273(11) -0.0064(9) 0.0042(9) -0.0005(9) P1 0.0550(18) 0.0275(13) 0.0225(12) -0.0031(10) 0.0154(11) 0.0079(12) P2 0.0388(15) 0.0395(15) 0.0428(14) -0.0257(12) 0.0093(12) -0.0062(12) P3 0.0389(16) 0.0364(15) 0.0448(15) -0.0123(12) -0.0014(12) -0.0021(12) F1 0.052(4) 0.060(5) 0.050(4) 0.002(3) -0.012(3) -0.005(3) F2 0.090(6) 0.049(4) 0.093(6) -0.035(4) 0.040(5) -0.013(4) F3 0.082(5) 0.049(4) 0.042(4) -0.012(3) 0.003(3) -0.027(4) F4 0.061(4) 0.056(4) 0.057(4) -0.030(3) -0.003(3) -0.012(3) F5 0.040(4) 0.076(6) 0.108(7) -0.022(5) -0.009(4) -0.011(4) F6 0.054(4) 0.048(4) 0.047(4) -0.014(3) -0.007(3) -0.016(3) C1 0.027(5) 0.024(5) 0.027(4) -0.007(4) -0.004(4) -0.001(4) C2 0.042(6) 0.040(6) 0.050(6) -0.026(5) -0.014(5) 0.008(5) C3 0.059(8) 0.051(8) 0.073(9) -0.040(7) -0.010(7) 0.011(6) C4 0.064(9) 0.046(7) 0.075(9) -0.028(7) -0.020(7) 0.035(6) C5 0.045(7) 0.064(8) 0.038(6) -0.017(6) -0.014(5) 0.007(6) C6 0.042(6) 0.043(6) 0.031(5) -0.016(4) 0.003(4) -0.007(5) C7 0.032(3) 0.027(3) 0.026(2) -0.012(2) 0.006(2) -0.005(2) C8 0.032(3) 0.027(3) 0.026(2) -0.012(2) 0.006(2) -0.005(2) C9 0.032(3) 0.027(3) 0.026(2) -0.012(2) 0.006(2) -0.005(2) C10 0.032(3) 0.027(3) 0.026(2) -0.012(2) 0.006(2) -0.005(2) C11 0.032(3) 0.027(3) 0.026(2) -0.012(2) 0.006(2) -0.005(2) C12 0.032(3) 0.027(3) 0.026(2) -0.012(2) 0.006(2) -0.005(2) C7B 0.032(3) 0.027(3) 0.026(2) -0.012(2) 0.006(2) -0.005(2) C8B 0.032(3) 0.027(3) 0.026(2) -0.012(2) 0.006(2) -0.005(2) C9B 0.032(3) 0.027(3) 0.026(2) -0.012(2) 0.006(2) -0.005(2) C10B 0.032(3) 0.027(3) 0.026(2) -0.012(2) 0.006(2) -0.005(2) C11B 0.032(3) 0.027(3) 0.026(2) -0.012(2) 0.006(2) -0.005(2) C12B 0.032(3) 0.027(3) 0.026(2) -0.012(2) 0.006(2) -0.005(2) C13 0.101(5) 0.070(4) 0.033(3) -0.018(3) -0.014(3) 0.008(4) C14 0.100(5) 0.072(4) 0.035(3) -0.015(3) -0.015(3) 0.005(4) C15 0.102(5) 0.074(4) 0.038(3) -0.013(3) -0.016(3) 0.005(4) C16 0.104(5) 0.074(4) 0.038(3) -0.014(3) -0.017(3) 0.007(4) C17 0.105(5) 0.074(4) 0.038(3) -0.016(3) -0.016(3) 0.011(4) C18 0.104(5) 0.073(4) 0.036(3) -0.017(3) -0.014(3) 0.012(4) C19 0.042(6) 0.030(6) 0.050(6) -0.003(5) 0.030(5) -0.004(5) C20 0.038(7) 0.059(8) 0.074(9) -0.016(7) 0.024(6) -0.011(6) C21 0.052(9) 0.103(14) 0.116(14) -0.036(12) 0.021(9) -0.049(10) C22 0.074(11) 0.069(11) 0.105(13) -0.018(10) 0.021(10) -0.035(9) C23 0.091(12) 0.044(8) 0.088(12) -0.002(8) 0.038(10) -0.021(8) C24 0.072(9) 0.037(7) 0.067(8) -0.011(6) 0.036(7) -0.015(6) C25 0.037(6) 0.031(5) 0.058(7) -0.026(5) 0.019(5) -0.010(5) C26 0.044(6) 0.036(6) 0.057(7) -0.025(5) 0.013(5) -0.008(5) C27 0.054(8) 0.029(6) 0.075(9) -0.017(6) 0.003(6) -0.007(5) C28 0.052(8) 0.032(7) 0.118(13) -0.031(8) -0.001(8) -0.003(6) C29 0.060(9) 0.050(8) 0.111(12) -0.052(9) 0.019(8) -0.016(7) C30 0.051(7) 0.041(7) 0.074(8) -0.038(6) 0.018(6) -0.012(6) C31 0.034(3) 0.126(5) 0.047(3) -0.054(4) 0.008(2) -0.018(3) C32 0.033(3) 0.124(5) 0.047(3) -0.055(4) 0.007(2) -0.020(3) C33 0.033(3) 0.124(5) 0.047(3) -0.055(4) 0.007(2) -0.020(3) C34 0.034(3) 0.128(5) 0.048(3) -0.053(4) 0.008(2) -0.018(3) C35 0.036(3) 0.134(5) 0.051(3) -0.048(4) 0.009(3) -0.017(3) C36 0.036(3) 0.132(5) 0.050(3) -0.049(4) 0.009(3) -0.016(3) C37 0.043(4) 0.105(6) 0.156(7) -0.084(5) 0.027(4) -0.025(4) C38 0.045(4) 0.107(6) 0.160(7) -0.082(6) 0.027(4) -0.025(4) C39 0.045(4) 0.109(6) 0.161(7) -0.080(6) 0.027(4) -0.025(4) C40 0.044(4) 0.109(6) 0.160(7) -0.079(6) 0.027(4) -0.025(4) C41 0.043(4) 0.108(6) 0.158(7) -0.079(6) 0.027(4) -0.024(4) C42 0.043(4) 0.106(6) 0.157(7) -0.082(6) 0.027(4) -0.024(4) C43 0.081(12) 0.093(12) 0.068(11) -0.040(9) 0.021(8) -0.019(9) Cl1A 0.045(4) 0.030(3) 0.020(2) -0.010(2) -0.006(2) -0.003(3) Cl2A 0.045(4) 0.030(3) 0.020(2) -0.010(2) -0.006(2) -0.003(3) Cl1B 0.045(4) 0.030(3) 0.020(2) -0.010(2) -0.006(2) -0.003(3) Cl2B 0.045(4) 0.030(3) 0.020(2) -0.010(2) -0.006(2) -0.003(3) Cl1C 0.045(4) 0.030(3) 0.020(2) -0.010(2) -0.006(2) -0.003(3) Cl2C 0.045(4) 0.030(3) 0.020(2) -0.010(2) -0.006(2) -0.003(3) C44 0.014(9) 0.098(18) 0.063(13) -0.063(14) 0.010(9) -0.007(10) Cl3 0.067(5) 0.179(8) 0.106(6) -0.087(6) 0.016(4) -0.048(5) Cl4 0.093(7) 0.131(9) 0.130(8) -0.076(7) 0.008(6) -0.035(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.267(3) . yes Au1 S1 2.333(2) . yes Au1 Au2 3.0368(5) . yes Au2 P2 2.269(3) . yes Au2 S1 2.336(2) . yes S1 C1 1.772(5) . ? P1 C13 1.799(7) . ? P1 C7 1.799(9) . ? P1 C19 1.823(8) . ? P1 C7B 1.866(9) . ? P2 C37 1.804(7) . ? P2 C31 1.811(6) . ? P2 C25 1.813(6) . ? P3 F2 1.587(8) . ? P3 F1 1.588(7) . ? P3 F4 1.590(7) . ? P3 F6 1.593(7) . ? P3 F3 1.595(7) . ? P3 F5 1.596(8) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C2 H2 0.9500 . ? C3 C4 1.3900 . ? C3 H3 0.9500 . ? C4 C5 1.3900 . ? C4 H4 0.9500 . ? C5 C6 1.3900 . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C8 C9 1.3900 . ? C8 H8 0.9500 . ? C9 C10 1.3900 . ? C9 H9 0.9500 . ? C10 C11 1.3900 . ? C10 C10 1.71(2) 2_755 ? C11 C12 1.3900 . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C7B C8B 1.3900 . ? C7B C12B 1.3900 . ? C8B C9B 1.3900 . ? C8B H8B 0.9500 . ? C9B C10B 1.3900 . ? C9B H9B 0.9500 . ? C10B C11B 1.3900 . ? C10B C10B 1.628(18) 2_755 ? C11B C12B 1.3900 . ? C11B H11B 0.9500 . ? C12B H12B 0.9500 . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C14 C15 1.3900 . ? C14 H14 0.9500 . ? C15 C16 1.3900 . ? C15 H15 0.9500 . ? C16 C17 1.3900 . ? C16 H16 0.9500 . ? C17 C18 1.3900 . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C20 C21 1.3900 . ? C20 H20 0.9500 . ? C21 C22 1.3900 . ? C21 H21 0.9500 . ? C22 C23 1.3900 . ? C22 H22 0.9500 . ? C23 C24 1.3900 . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 C27 1.3900 . ? C26 H26 0.9500 . ? C27 C28 1.3900 . ? C27 H27 0.9500 . ? C28 C29 1.3900 . ? C28 H28 0.9500 . ? C29 C30 1.3900 . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C32 H32 0.9500 . ? C33 C34 1.3900 . ? C33 H33 0.9500 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.3900 . ? C37 C42 1.3900 . ? C38 C39 1.3900 . ? C38 H38 0.9500 . ? C39 C40 1.3900 . ? C39 H39 0.9500 . ? C40 C41 1.3900 . ? C40 H40 0.9500 . ? C41 C42 1.3900 . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 Cl1C 1.72(2) . ? C43 Cl1B 1.74(2) . ? C43 Cl2C 1.804(19) . ? C43 Cl2B 1.816(18) . ? C43 Cl2A 1.82(2) . ? C43 Cl1A 1.920(18) . ? C43 H43A 0.7162 . ? C43 H43B 1.1472 . ? C43 H43C 1.1644 . ? C43 H43D 0.7500 . ? C43 H43E 1.2185 . ? C43 H43F 0.7147 . ? Cl2B Cl2C 0.67(2) . ? Cl2B H43A 1.7996 . ? C44 Cl3 1.594(17) . ? C44 Cl4 1.664(16) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? 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 P1 Au1 S1 177.08(10) . . yes P1 Au1 Au2 127.61(8) . . yes S1 Au1 Au2 49.47(6) . . yes P2 Au2 S1 176.66(9) . . yes P2 Au2 Au1 132.19(7) . . yes S1 Au2 Au1 49.39(5) . . yes C1 S1 Au1 106.0(2) . . yes C1 S1 Au2 109.6(2) . . yes Au1 S1 Au2 81.14(8) . . yes C13 P1 C7 99.3(5) . . ? C13 P1 C19 107.9(5) . . ? C7 P1 C19 115.0(5) . . ? C13 P1 C7B 114.1(5) . . ? C19 P1 C7B 97.2(5) . . ? C13 P1 Au1 113.5(4) . . ? C7 P1 Au1 110.9(4) . . ? C19 P1 Au1 109.9(3) . . ? C7B P1 Au1 112.8(4) . . ? C37 P2 C31 107.1(5) . . ? C37 P2 C25 107.4(5) . . ? C31 P2 C25 106.0(4) . . ? C37 P2 Au2 113.0(3) . . ? C31 P2 Au2 109.1(4) . . ? C25 P2 Au2 113.9(3) . . ? F2 P3 F1 90.4(4) . . ? F2 P3 F4 179.4(5) . . ? F1 P3 F4 90.2(4) . . ? F2 P3 F6 89.8(4) . . ? F1 P3 F6 88.3(4) . . ? F4 P3 F6 90.2(4) . . ? F2 P3 F3 89.4(4) . . ? F1 P3 F3 178.5(4) . . ? F4 P3 F3 90.0(4) . . ? F6 P3 F3 90.3(4) . . ? F2 P3 F5 90.6(5) . . ? F1 P3 F5 91.6(4) . . ? F4 P3 F5 89.4(4) . . ? F6 P3 F5 179.6(5) . . ? F3 P3 F5 89.9(4) . . ? C2 C1 C6 120.0 . . ? C2 C1 S1 117.6(4) . . ? C6 C1 S1 122.1(4) . . ? C3 C2 C1 120.0 . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C4 C3 C2 120.0 . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 120.0 . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 120.0 . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? C8 C7 C12 120.0 . . ? C8 C7 P1 117.7(7) . . ? C12 C7 P1 121.8(7) . . ? C7 C8 C9 120.0 . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? C10 C9 C8 120.0 . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 C10 113.8(14) . 2_755 ? C11 C10 C10 120.6(14) . 2_755 ? C12 C11 C10 120.0 . . ? C12 C11 H11 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C12 C7 120.0 . . ? C11 C12 H12 120.0 . . ? C7 C12 H12 120.0 . . ? C8B C7B C12B 120.0 . . ? C8B C7B P1 125.8(7) . . ? C12B C7B P1 113.4(7) . . ? C9B C8B C7B 120.0 . . ? C9B C8B H8B 120.0 . . ? C7B C8B H8B 120.0 . . ? C10B C9B C8B 120.0 . . ? C10B C9B H9B 120.0 . . ? C8B C9B H9B 120.0 . . ? C9B C10B C11B 120.0 . . ? C9B C10B C10B 134.9(14) . 2_755 ? C11B C10B C10B 101.1(14) . 2_755 ? C12B C11B C10B 120.0 . . ? C12B C11B H11B 120.0 . . ? C10B C11B H11B 120.0 . . ? C11B C12B C7B 120.0 . . ? C11B C12B H12B 120.0 . . ? C7B C12B H12B 120.0 . . ? C14 C13 C18 120.0 . . ? C14 C13 P1 118.2(5) . . ? C18 C13 P1 121.8(5) . . ? C13 C14 C15 120.0 . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C16 C15 C14 120.0 . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C17 C16 C15 120.0 . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C17 C18 120.0 . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C17 C18 C13 120.0 . . ? C17 C18 H18 120.0 . . ? C13 C18 H18 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 P1 117.7(5) . . ? C24 C19 P1 122.3(5) . . ? C19 C20 C21 120.0 . . ? C19 C20 H20 120.0 . . ? C21 C20 H20 120.0 . . ? C22 C21 C20 120.0 . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 120.0 . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C22 C23 C24 120.0 . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 C19 120.0 . . ? C23 C24 H24 120.0 . . ? C19 C24 H24 120.0 . . ? C26 C25 C30 120.0 . . ? C26 C25 P2 118.3(4) . . ? C30 C25 P2 121.7(4) . . ? C27 C26 C25 120.0 . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C28 C27 C26 120.0 . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 H28 120.0 . . ? C29 C28 H28 120.0 . . ? C30 C29 C28 120.0 . . ? C30 C29 H29 120.0 . . ? C28 C29 H29 120.0 . . ? C29 C30 C25 120.0 . . ? C29 C30 H30 120.0 . . ? C25 C30 H30 120.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 P2 118.0(4) . . ? C36 C31 P2 121.9(4) . . ? C33 C32 C31 120.0 . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C32 C33 C34 120.0 . . ? C32 C33 H33 120.0 . . ? C34 C33 H33 120.0 . . ? C35 C34 C33 120.0 . . ? C35 C34 C34 121.1(9) . 2_657 ? C33 C34 C34 118.9(9) . 2_657 ? C34 C35 C36 120.0 . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C35 C36 C31 120.0 . . ? C35 C36 H36 120.0 . . ? C31 C36 H36 120.0 . . ? C38 C37 C42 120.0 . . ? C38 C37 P2 120.3(6) . . ? C42 C37 P2 119.7(6) . . ? C39 C38 C37 120.0 . . ? C39 C38 H38 120.0 . . ? C37 C38 H38 120.0 . . ? C38 C39 C40 120.0 . . ? C38 C39 H39 120.0 . . ? C40 C39 H39 120.0 . . ? C41 C40 C39 120.0 . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C42 C41 C40 120.0 . . ? C42 C41 H41 120.0 . . ? C40 C41 H41 120.0 . . ? C41 C42 C37 120.0 . . ? C41 C42 H42 120.0 . . ? C37 C42 H42 120.0 . . ? Cl1C C43 Cl2C 105.1(16) . . ? Cl1B C43 Cl2C 94.4(15) . . ? Cl1C C43 Cl2B 118.0(17) . . ? Cl1B C43 Cl2B 108.2(16) . . ? Cl1C C43 Cl2A 74.5(12) . . ? Cl1B C43 Cl2A 63.8(10) . . ? Cl2B C43 Cl2A 47.6(9) . . ? Cl2C C43 Cl1A 124.7(17) . . ? Cl2B C43 Cl1A 127.8(18) . . ? Cl2A C43 Cl1A 96.6(12) . . ? Cl1C C43 H43A 145.6 . . ? Cl1B C43 H43A 152.2 . . ? Cl2C C43 H43A 97.0 . . ? Cl2B C43 H43A 77.3 . . ? Cl2A C43 H43A 124.5 . . ? Cl1A C43 H43A 116.6 . . ? Cl1C C43 H43B 81.9 . . ? Cl1B C43 H43B 83.2 . . ? Cl2C C43 H43B 104.3 . . ? Cl2B C43 H43B 121.3 . . ? Cl2A C43 H43B 98.6 . . ? Cl1A C43 H43B 97.1 . . ? H43A C43 H43B 118.0 . . ? Cl1C C43 H43C 98.7 . . ? Cl1B C43 H43C 97.4 . . ? Cl2C C43 H43C 88.5 . . ? Cl2B C43 H43C 102.6 . . ? Cl2A C43 H43C 91.8 . . ? Cl1A C43 H43C 117.3 . . ? H43A C43 H43C 108.1 . . ? Cl1C C43 H43D 116.7 . . ? Cl1B C43 H43D 126.5 . . ? Cl2C C43 H43D 128.9 . . ? Cl2B C43 H43D 107.9 . . ? Cl2A C43 H43D 150.8 . . ? Cl1A C43 H43D 88.2 . . ? H43B C43 H43D 109.4 . . ? H43C C43 H43D 111.6 . . ? Cl1C C43 H43E 96.7 . . ? Cl1B C43 H43E 95.9 . . ? Cl2C C43 H43E 91.4 . . ? Cl2B C43 H43E 105.7 . . ? Cl2A C43 H43E 93.6 . . ? Cl1A C43 H43E 114.4 . . ? H43A C43 H43E 109.0 . . ? H43D C43 H43E 110.7 . . ? Cl1C C43 H43F 123.9 . . ? Cl1B C43 H43F 133.5 . . ? Cl2C C43 H43F 122.0 . . ? Cl2B C43 H43F 101.4 . . ? Cl2A C43 H43F 146.4 . . ? Cl1A C43 H43F 95.2 . . ? H43B C43 H43F 110.9 . . ? H43C C43 H43F 110.3 . . ? H43E C43 H43F 109.8 . . ? Cl2C Cl2B C43 78.2(14) . . ? Cl2C Cl2B H43A 99.2 . . ? Cl2B Cl2C C43 80.3(15) . . ? Cl3 C44 Cl4 121.0(15) . . ? Cl3 C44 H44A 107.1 . . ? Cl4 C44 H44A 107.1 . . ? Cl3 C44 H44B 107.1 . . ? Cl4 C44 H44B 107.1 . . ? H44A C44 H44B 106.8 . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 27.63 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 2.609 _refine_diff_density_min -2.054 _refine_diff_density_rms 0.213 # start Validation Reply Form _vrf_PUBL431_GLOBAL ; PROBLEM: Short Inter HL..A Contact RESPONSE: Apparent problems due to the disorder. ; _vrf_PUBL432_GLOBAL ; PROBLEM: Short Inter X...Y Contact RESPONSE: Apparent problems due to the disorder. ; _vrf_PUBL773_GLOBAL ; PROBLEM: Suspect C-C Bond in CIF: RESPONSE: Apparent problems due to the disorder. ; # end Validation Reply Form #===END======================================================================== data_6 _database_code_depnum_ccdc_archive 'CCDC 817757' #TrackingRef '- all_revised.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C192 H148 Au8 P8 S4, 7(C3 H6 O), 4(F6 P), 2(C H4 O), 2(C H2 Cl2)' _chemical_formula_sum 'C217 H202 Au8 Cl4 F24 O9 P12 S4' _chemical_formula_weight 5627.20 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.3559(14) _cell_length_b 19.399(2) _cell_length_c 21.065(3) _cell_angle_alpha 85.626(11) _cell_angle_beta 89.917(8) _cell_angle_gamma 78.127(10) _cell_volume 5324.8(11) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 209766 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.755 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2736 _exptl_absorpt_coefficient_mu 5.745 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3199 _exptl_absorpt_correction_T_max 0.5891 _exptl_absorpt_process_details 'SADABS-2008/1 (Sheldrick, 2008)' _publ_section_exptl_refinement ; Gold containing moieties form infinite 1D chains. The crystal contains solvent molecules, which were partially lost. One of the acetone solvent molecules (C104-C106, O4) was disordered over two sites with equal occupancies 0.5. Due to the disorder the positions of O4 and C104 were fixed and not refined. C---O distance of C109 O5 in another acetone molecule was fixed at 1.15 \%A. Also, C109---C110 and C109---C111 bond lengths as well as anisotropic displacement parameters of C109, C110, C111, and O5 were set to be equal. Acetone carbon C105 was restrained with effective standard deviation 0.1 so that its U~ij~ components approximate to isotropic behavior. The OH hydrogen atom was located from the difference Fourier map but constrained to ride on its parent atom, with U~iso~ = 1.5 U~eq~(parent atom). Other hydrogen atoms were positioned geometrically and constrained to ride on their parent atoms, with C---H = 0.95-0.99 \%A, and U~iso~ = 1.2-1.5 U~eq~(parent atom). The highest peak is located 0.79 \%A from atom H10G and the deepest hole is located 0.65 \%A from atom P7. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 68671 _diffrn_reflns_av_R_equivalents 0.0363 _diffrn_reflns_av_sigmaI/netI 0.0375 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 25.25 _reflns_number_total 18105 _reflns_number_gt 15295 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SUPERFLIP (Palatinus, 2007)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond v.3.1f (Brandenburg, 2008)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+75.2869P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18105 _refine_ls_number_parameters 1235 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0586 _refine_ls_R_factor_gt 0.0459 _refine_ls_wR_factor_ref 0.1226 _refine_ls_wR_factor_gt 0.1135 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.022 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 1.05688(2) 0.391136(16) 0.481946(14) 0.02105(9) Uani 1 1 d . . . Au2 Au 0.84538(2) 0.491482(16) 0.478453(14) 0.02021(9) Uani 1 1 d . . . Au3 Au 0.34709(3) -0.012255(16) 0.010420(14) 0.02329(9) Uani 1 1 d . . . Au4 Au 0.54314(3) -0.072540(18) 0.086148(15) 0.02876(10) Uani 1 1 d . . . Cl1 Cl 0.7521(8) 0.5221(4) 0.1512(4) 0.181(3) Uani 1 1 d . . . Cl2 Cl 0.5415(8) 0.5319(3) 0.1097(4) 0.186(4) Uani 1 1 d . . . S1 S 0.93904(16) 0.42176(11) 0.56319(9) 0.0225(4) Uani 1 1 d . . . S2 S 0.44971(18) -0.04823(11) -0.07676(10) 0.0272(5) Uani 1 1 d . . . P1 P 0.74294(17) 0.54574(11) 0.39532(10) 0.0218(4) Uani 1 1 d . . . P2 P 0.23097(17) 0.03521(11) 0.08247(10) 0.0228(5) Uani 1 1 d . . . P3 P 0.4453(2) 0.19165(13) -0.09479(10) 0.0305(5) Uani 1 1 d . . . P4 P 1.15294(17) 0.35364(11) 0.39709(10) 0.0223(4) Uani 1 1 d . . . P6 P 0.6997(2) 0.09342(13) 0.43994(12) 0.0337(6) Uani 1 1 d . . . P7 P 0.1748(4) 0.6689(3) 0.1579(2) 0.0992(16) Uani 1 1 d . . . F1 F 0.6082(6) 0.1311(4) 0.4813(3) 0.0623(19) Uani 1 1 d . . . F2 F 0.6216(4) 0.0921(3) 0.3828(3) 0.0465(15) Uani 1 1 d . . . F3 F 0.6866(5) 0.0184(3) 0.4688(3) 0.0573(17) Uani 1 1 d . . . F4 F 0.7778(5) 0.0964(3) 0.4965(3) 0.0531(17) Uani 1 1 d . . . F5 F 0.7133(6) 0.1706(4) 0.4117(4) 0.069(2) Uani 1 1 d . . . F6 F 0.7923(5) 0.0573(4) 0.3983(3) 0.066(2) Uani 1 1 d . . . F7 F 0.0734(9) 0.7260(13) 0.1766(12) 0.266(13) Uani 1 1 d . . . F8 F 0.1212(15) 0.6760(12) 0.0901(8) 0.231(10) Uani 1 1 d . . . F9 F 0.1462(12) 0.5941(10) 0.1752(6) 0.177(7) Uani 1 1 d . . . F10 F 0.2504(11) 0.6672(5) 0.2094(7) 0.169(7) Uani 1 1 d . . . F11 F 0.2062(11) 0.7440(7) 0.1400(5) 0.133(4) Uani 1 1 d . . . F12 F 0.2817(10) 0.6308(8) 0.1316(10) 0.179(7) Uani 1 1 d . . . O1 O 0.9923(7) 0.1486(5) 0.2330(4) 0.062(2) Uani 1 1 d . . . O2 O 0.4599(8) 0.9672(5) 0.2916(5) 0.075(3) Uani 1 1 d . . . O3 O 0.1605(12) 0.4930(7) 0.0922(4) 0.129(6) Uani 1 1 d . . . H3B H 0.1656 0.5259 0.1156 0.193 Uiso 1 1 d R . . C1 C 0.8759(6) 0.3482(4) 0.5712(4) 0.0225(17) Uani 1 1 d . . . C2 C 0.8639(7) 0.3074(5) 0.5212(4) 0.033(2) Uani 1 1 d . . . H2 H 0.8888 0.3183 0.4802 0.039 Uiso 1 1 calc R . . C3 C 0.8150(8) 0.2503(5) 0.5316(5) 0.042(3) Uani 1 1 d . . . H3 H 0.8080 0.2217 0.4978 0.051 Uiso 1 1 calc R . . C4 C 0.7772(8) 0.2356(5) 0.5907(6) 0.049(3) Uani 1 1 d . . . H4 H 0.7433 0.1972 0.5975 0.058 Uiso 1 1 calc R . . C5 C 0.7882(9) 0.2758(6) 0.6395(6) 0.051(3) Uani 1 1 d . . . H5 H 0.7618 0.2652 0.6802 0.061 Uiso 1 1 calc R . . C6 C 0.8373(8) 0.3321(5) 0.6304(5) 0.038(2) Uani 1 1 d . . . H6 H 0.8447 0.3596 0.6649 0.045 Uiso 1 1 calc R . . C7 C 0.6397(7) 0.6122(4) 0.4212(4) 0.0232(18) Uani 1 1 d . . . C8 C 0.5447(7) 0.5969(5) 0.4360(4) 0.0270(19) Uani 1 1 d . . . H8 H 0.5323 0.5516 0.4288 0.032 Uiso 1 1 calc R . . C9 C 0.4680(8) 0.6462(5) 0.4608(4) 0.032(2) Uani 1 1 d . . . H9 H 0.4032 0.6351 0.4700 0.038 Uiso 1 1 calc R . . C10 C 0.4863(8) 0.7124(5) 0.4722(4) 0.033(2) Uani 1 1 d . . . H10 H 0.4340 0.7464 0.4897 0.040 Uiso 1 1 calc R . . C11 C 0.5801(8) 0.7288(5) 0.4583(4) 0.031(2) Uani 1 1 d . . . H11 H 0.5920 0.7741 0.4660 0.037 Uiso 1 1 calc R . . C12 C 0.6568(7) 0.6799(5) 0.4331(4) 0.029(2) Uani 1 1 d . . . H12 H 0.7212 0.6915 0.4238 0.034 Uiso 1 1 calc R . . C13 C 0.8037(7) 0.5856(4) 0.3302(4) 0.0255(19) Uani 1 1 d . . . C14 C 0.9018(8) 0.5547(5) 0.3142(4) 0.035(2) Uani 1 1 d . . . H14 H 0.9381 0.5151 0.3400 0.042 Uiso 1 1 calc R . . C15 C 0.9485(8) 0.5801(6) 0.2614(5) 0.044(3) Uani 1 1 d . . . H15 H 1.0163 0.5581 0.2512 0.053 Uiso 1 1 calc R . . C16 C 0.8964(9) 0.6376(7) 0.2230(5) 0.059(3) Uani 1 1 d . . . H16 H 0.9280 0.6552 0.1865 0.071 Uiso 1 1 calc R . . C17 C 0.7972(9) 0.6693(6) 0.2389(5) 0.051(3) Uani 1 1 d . . . H17 H 0.7605 0.7086 0.2131 0.061 Uiso 1 1 calc R . . C18 C 0.7520(8) 0.6432(5) 0.2924(4) 0.035(2) Uani 1 1 d . . . H18 H 0.6846 0.6654 0.3031 0.042 Uiso 1 1 calc R . . C19 C 0.6822(6) 0.4811(4) 0.3607(4) 0.0223(17) Uani 1 1 d . . . C20 C 0.6780(6) 0.4171(5) 0.3940(4) 0.0245(18) Uani 1 1 d . . . H20 H 0.7092 0.4060 0.4350 0.029 Uiso 1 1 calc R . . C21 C 0.6290(7) 0.3692(4) 0.3681(4) 0.0232(18) Uani 1 1 d . . . H21 H 0.6264 0.3258 0.3916 0.028 Uiso 1 1 calc R . . C22 C 0.5826(6) 0.3845(4) 0.3068(4) 0.0226(18) Uani 1 1 d . . . C23 C 0.5897(7) 0.4479(5) 0.2743(4) 0.032(2) Uani 1 1 d . . . H23 H 0.5602 0.4588 0.2328 0.038 Uiso 1 1 calc R . . C24 C 0.6382(7) 0.4959(4) 0.2998(4) 0.030(2) Uani 1 1 d . . . H24 H 0.6416 0.5390 0.2760 0.036 Uiso 1 1 calc R . . C25 C 0.5265(6) 0.3352(4) 0.2787(4) 0.0226(18) Uani 1 1 d . . . C26 C 0.5591(7) 0.2615(5) 0.2888(4) 0.0253(18) Uani 1 1 d . . . H26 H 0.6164 0.2421 0.3158 0.030 Uiso 1 1 calc R . . C27 C 0.5083(7) 0.2174(5) 0.2596(4) 0.0252(19) Uani 1 1 d . . . H27 H 0.5324 0.1678 0.2662 0.030 Uiso 1 1 calc R . . C28 C 0.4222(6) 0.2434(4) 0.2202(4) 0.0232(18) Uani 1 1 d . . . C29 C 0.3892(7) 0.3170(5) 0.2117(4) 0.029(2) Uani 1 1 d . . . H29 H 0.3306 0.3365 0.1858 0.034 Uiso 1 1 calc R . . C30 C 0.4407(7) 0.3616(5) 0.2403(4) 0.0281(19) Uani 1 1 d . . . H30 H 0.4170 0.4113 0.2335 0.034 Uiso 1 1 calc R . . C31 C 0.3674(7) 0.1957(4) 0.1886(4) 0.0252(18) Uani 1 1 d . . . C32 C 0.3788(7) 0.1249(4) 0.2119(4) 0.0247(18) Uani 1 1 d . . . H32 H 0.4175 0.1086 0.2498 0.030 Uiso 1 1 calc R . . C33 C 0.3345(6) 0.0778(4) 0.1806(4) 0.0246(18) Uani 1 1 d . . . H33 H 0.3448 0.0297 0.1964 0.029 Uiso 1 1 calc R . . C34 C 0.2751(7) 0.1016(4) 0.1259(4) 0.0259(19) Uani 1 1 d . . . C35 C 0.2603(7) 0.1725(5) 0.1028(4) 0.031(2) Uani 1 1 d . . . H35 H 0.2202 0.1891 0.0654 0.038 Uiso 1 1 calc R . . C36 C 0.3046(7) 0.2181(5) 0.1350(4) 0.030(2) Uani 1 1 d . . . H36 H 0.2920 0.2666 0.1201 0.036 Uiso 1 1 calc R . . C37 C 0.1982(7) -0.0258(4) 0.1458(4) 0.0256(19) Uani 1 1 d . . . C38 C 0.1169(8) -0.0053(5) 0.1845(4) 0.034(2) Uani 1 1 d . . . H38 H 0.0760 0.0410 0.1781 0.040 Uiso 1 1 calc R . . C39 C 0.0940(8) -0.0512(6) 0.2326(5) 0.043(2) Uani 1 1 d . . . H39 H 0.0348 -0.0376 0.2574 0.051 Uiso 1 1 calc R . . C40 C 0.1550(10) -0.1155(6) 0.2450(6) 0.053(3) Uani 1 1 d . . . H40 H 0.1397 -0.1468 0.2788 0.064 Uiso 1 1 calc R . . C41 C 0.2394(12) -0.1352(6) 0.2082(7) 0.069(4) Uani 1 1 d . . . H41 H 0.2844 -0.1795 0.2180 0.083 Uiso 1 1 calc R . . C42 C 0.2596(10) -0.0917(6) 0.1574(6) 0.058(3) Uani 1 1 d . . . H42 H 0.3155 -0.1071 0.1305 0.070 Uiso 1 1 calc R . . C43 C 0.1131(7) 0.0772(4) 0.0399(4) 0.028(2) Uani 1 1 d . . . C44 C 0.0977(7) 0.0555(5) -0.0207(4) 0.030(2) Uani 1 1 d . . . H44 H 0.1498 0.0222 -0.0390 0.036 Uiso 1 1 calc R . . C45 C 0.0064(8) 0.0823(5) -0.0542(5) 0.042(3) Uani 1 1 d . . . H45 H -0.0032 0.0687 -0.0957 0.050 Uiso 1 1 calc R . . C46 C -0.0695(8) 0.1289(5) -0.0265(5) 0.045(3) Uani 1 1 d . . . H46 H -0.1325 0.1466 -0.0486 0.054 Uiso 1 1 calc R . . C47 C -0.0551(9) 0.1497(6) 0.0327(6) 0.049(3) Uani 1 1 d . . . H47 H -0.1088 0.1817 0.0511 0.059 Uiso 1 1 calc R . . C48 C 0.0364(8) 0.1254(5) 0.0668(5) 0.036(2) Uani 1 1 d . . . H48 H 0.0461 0.1414 0.1075 0.044 Uiso 1 1 calc R . . C49 C 0.3569(6) -0.0511(4) -0.1370(4) 0.0219(17) Uani 1 1 d . . . C50 C 0.3701(8) -0.0254(5) -0.1995(4) 0.034(2) Uani 1 1 d . . . H50 H 0.4265 -0.0038 -0.2096 0.041 Uiso 1 1 calc R . . C51 C 0.3009(8) -0.0314(5) -0.2470(5) 0.039(2) Uani 1 1 d . . . H51 H 0.3089 -0.0122 -0.2891 0.046 Uiso 1 1 calc R . . C52 C 0.2210(8) -0.0647(5) -0.2336(5) 0.042(3) Uani 1 1 d . . . H52 H 0.1749 -0.0693 -0.2666 0.050 Uiso 1 1 calc R . . C53 C 0.2081(9) -0.0914(6) -0.1724(5) 0.045(3) Uani 1 1 d . . . H53 H 0.1527 -0.1142 -0.1631 0.054 Uiso 1 1 calc R . . C54 C 0.2757(8) -0.0852(5) -0.1241(5) 0.040(2) Uani 1 1 d . . . H54 H 0.2667 -0.1042 -0.0821 0.048 Uiso 1 1 calc R . . C56 C 0.3172(8) 0.2362(5) -0.0764(4) 0.033(2) Uani 1 1 d . . . C57 C 0.2359(8) 0.2010(6) -0.0804(6) 0.051(3) Uani 1 1 d . . . H57 H 0.2489 0.1536 -0.0920 0.062 Uiso 1 1 calc R . . C58 C 0.1375(9) 0.2343(6) -0.0679(6) 0.055(3) Uani 1 1 d . . . H58 H 0.0828 0.2103 -0.0715 0.066 Uiso 1 1 calc R . . C59 C 0.1182(9) 0.3023(7) -0.0501(5) 0.049(3) Uani 1 1 d . . . H59 H 0.0504 0.3253 -0.0410 0.059 Uiso 1 1 calc R . . C60 C 0.1979(10) 0.3370(8) -0.0457(7) 0.071(4) Uani 1 1 d . . . H60 H 0.1850 0.3838 -0.0326 0.085 Uiso 1 1 calc R . . C61 C 0.2960(10) 0.3044(6) -0.0599(6) 0.060(4) Uani 1 1 d . . . H61 H 0.3496 0.3297 -0.0582 0.071 Uiso 1 1 calc R . . C62 C 0.4749(7) 0.2271(5) -0.1731(4) 0.031(2) Uani 1 1 d . . . C63 C 0.4804(10) 0.1866(6) -0.2239(5) 0.052(3) Uani 1 1 d . . . H63 H 0.4667 0.1404 -0.2186 0.062 Uiso 1 1 calc R . . C64 C 0.5065(12) 0.2139(7) -0.2841(5) 0.068(4) Uani 1 1 d . . . H64 H 0.5091 0.1861 -0.3196 0.082 Uiso 1 1 calc R . . C65 C 0.5282(9) 0.2797(6) -0.2923(5) 0.046(3) Uani 1 1 d . . . H65 H 0.5488 0.2969 -0.3326 0.056 Uiso 1 1 calc R . . C66 C 0.5198(9) 0.3207(6) -0.2415(5) 0.045(3) Uani 1 1 d . . . H66 H 0.5330 0.3671 -0.2471 0.053 Uiso 1 1 calc R . . C67 C 0.4924(8) 0.2956(5) -0.1827(5) 0.040(2) Uani 1 1 d . . . H67 H 0.4854 0.3251 -0.1482 0.048 Uiso 1 1 calc R . . C68 C 0.5285(7) 0.2217(5) -0.0401(4) 0.028(2) Uani 1 1 d . . . C69 C 0.6211(8) 0.2335(6) -0.0575(5) 0.039(2) Uani 1 1 d . . . H69 H 0.6421 0.2275 -0.1002 0.047 Uiso 1 1 calc R . . C70 C 0.6866(8) 0.2542(6) -0.0152(4) 0.037(2) Uani 1 1 d . . . H70 H 0.7523 0.2602 -0.0288 0.044 Uiso 1 1 calc R . . C71 C 0.6570(7) 0.2661(5) 0.0466(4) 0.0279(19) Uani 1 1 d . . . C72 C 0.5626(9) 0.2536(7) 0.0645(5) 0.051(3) Uani 1 1 d . . . H72 H 0.5406 0.2606 0.1068 0.062 Uiso 1 1 calc R . . C73 C 0.5002(10) 0.2316(7) 0.0229(5) 0.055(3) Uani 1 1 d . . . H73 H 0.4361 0.2229 0.0370 0.066 Uiso 1 1 calc R . . C74 C 0.7264(7) 0.2888(5) 0.0928(4) 0.030(2) Uani 1 1 d . . . C75 C 0.8071(8) 0.3196(5) 0.0735(5) 0.037(2) Uani 1 1 d . . . H75 H 0.8152 0.3310 0.0294 0.045 Uiso 1 1 calc R . . C76 C 0.8778(8) 0.3346(5) 0.1173(4) 0.035(2) Uani 1 1 d . . . H76 H 0.9339 0.3542 0.1026 0.043 Uiso 1 1 calc R . . C77 C 0.8654(7) 0.3207(5) 0.1814(4) 0.0280(19) Uani 1 1 d . . . C78 C 0.7817(8) 0.2927(6) 0.2007(5) 0.041(2) Uani 1 1 d . . . H78 H 0.7703 0.2847 0.2449 0.049 Uiso 1 1 calc R . . C79 C 0.7139(8) 0.2760(6) 0.1572(5) 0.042(3) Uani 1 1 d . . . H79 H 0.6585 0.2556 0.1720 0.050 Uiso 1 1 calc R . . C80 C 0.9375(7) 0.3337(5) 0.2311(4) 0.028(2) Uani 1 1 d . . . C81 C 0.8988(7) 0.3605(5) 0.2877(4) 0.032(2) Uani 1 1 d . . . H81 H 0.8269 0.3745 0.2927 0.039 Uiso 1 1 calc R . . C82 C 0.9643(7) 0.3670(5) 0.3364(4) 0.029(2) Uani 1 1 d . . . H82 H 0.9369 0.3852 0.3748 0.035 Uiso 1 1 calc R . . C83 C 1.0700(7) 0.3471(4) 0.3303(4) 0.0245(18) Uani 1 1 d . . . C84 C 1.1089(7) 0.3219(6) 0.2733(4) 0.035(2) Uani 1 1 d . . . H84 H 1.1808 0.3089 0.2681 0.042 Uiso 1 1 calc R . . C85 C 1.0427(8) 0.3156(6) 0.2236(4) 0.037(2) Uani 1 1 d . . . H85 H 1.0699 0.2990 0.1846 0.045 Uiso 1 1 calc R . . C86 C 1.2324(7) 0.2669(4) 0.4152(4) 0.0259(19) Uani 1 1 d . . . C87 C 1.3253(7) 0.2442(4) 0.3844(4) 0.0265(19) Uani 1 1 d . . . H87 H 1.3494 0.2750 0.3535 0.032 Uiso 1 1 calc R . . C88 C 1.3809(7) 0.1769(5) 0.3994(4) 0.030(2) Uani 1 1 d . . . H88 H 1.4437 0.1612 0.3786 0.036 Uiso 1 1 calc R . . C89 C 1.3463(8) 0.1322(5) 0.4444(4) 0.036(2) Uani 1 1 d . . . H89 H 1.3858 0.0860 0.4542 0.043 Uiso 1 1 calc R . . C90 C 1.2555(8) 0.1533(5) 0.4752(5) 0.039(2) Uani 1 1 d . . . H90 H 1.2323 0.1220 0.5059 0.047 Uiso 1 1 calc R . . C91 C 1.1983(7) 0.2212(5) 0.4606(4) 0.030(2) Uani 1 1 d . . . H91 H 1.1357 0.2364 0.4818 0.036 Uiso 1 1 calc R . . C92 C 1.2359(6) 0.4126(4) 0.3696(4) 0.0223(17) Uani 1 1 d . . . C93 C 1.2143(7) 0.4577(5) 0.3153(4) 0.031(2) Uani 1 1 d . . . H93 H 1.1597 0.4538 0.2878 0.037 Uiso 1 1 calc R . . C94 C 1.2716(8) 0.5090(5) 0.3005(5) 0.039(2) Uani 1 1 d . . . H94 H 1.2560 0.5400 0.2631 0.047 Uiso 1 1 calc R . . C95 C 1.3515(8) 0.5146(5) 0.3405(5) 0.039(2) Uani 1 1 d . . . H95 H 1.3905 0.5498 0.3308 0.047 Uiso 1 1 calc R . . C96 C 1.3745(7) 0.4685(5) 0.3948(4) 0.031(2) Uani 1 1 d . . . H96 H 1.4299 0.4718 0.4218 0.037 Uiso 1 1 calc R . . C97 C 1.3164(7) 0.4175(4) 0.4097(4) 0.0268(19) Uani 1 1 d . . . H97 H 1.3316 0.3864 0.4471 0.032 Uiso 1 1 calc R . . C98 C 0.9493(12) 0.1711(8) 0.3405(8) 0.076(4) Uani 1 1 d . . . H98A H 0.8786 0.1749 0.3259 0.114 Uiso 1 1 calc R . . H98B H 0.9579 0.2168 0.3540 0.114 Uiso 1 1 calc R . . H98C H 0.9648 0.1352 0.3764 0.114 Uiso 1 1 calc R . . C99 C 1.0217(9) 0.1499(6) 0.2865(6) 0.049(3) Uani 1 1 d . . . C100 C 1.1319(11) 0.1303(8) 0.3038(7) 0.075(4) Uani 1 1 d . . . H10A H 1.1494 0.0802 0.3191 0.113 Uiso 1 1 calc R . . H10B H 1.1465 0.1592 0.3375 0.113 Uiso 1 1 calc R . . H10C H 1.1727 0.1385 0.2664 0.113 Uiso 1 1 calc R . . C101 C 0.3292(11) 0.9623(8) 0.3607(7) 0.073(4) Uani 1 1 d . . . H10D H 0.3043 1.0031 0.3854 0.109 Uiso 1 1 calc R . . H10E H 0.3263 0.9187 0.3868 0.109 Uiso 1 1 calc R . . H10F H 0.2861 0.9656 0.3225 0.109 Uiso 1 1 calc R . . C102 C 0.4302(9) 0.9616(5) 0.3428(5) 0.037(2) Uani 1 1 d . . . C103 C 0.5142(10) 0.9436(7) 0.3963(6) 0.058(3) Uani 1 1 d . . . H10G H 0.5759 0.9140 0.3801 0.086 Uiso 1 1 calc R . . H10H H 0.4889 0.9182 0.4328 0.086 Uiso 1 1 calc R . . H10I H 0.5305 0.9874 0.4095 0.086 Uiso 1 1 calc R . . C107 C 0.1746(11) 0.4115(9) 0.1131(8) 0.081(5) Uani 1 1 d . . . H10J H 0.2428 0.3869 0.1011 0.121 Uiso 1 1 calc R . . H10K H 0.1225 0.3922 0.0918 0.121 Uiso 1 1 calc R . . H10L H 0.1672 0.4050 0.1593 0.121 Uiso 1 1 calc R . . C108 C 0.671(2) 0.4886(13) 0.1096(12) 0.150(10) Uani 1 1 d . . . H10M H 0.6753 0.4389 0.1261 0.180 Uiso 1 1 calc R . . H10N H 0.6937 0.4881 0.0649 0.180 Uiso 1 1 calc R . . O4 O 0.0418 0.9852 0.3844 0.080 Uani 0.50 1 d P A 1 C104 C 0.0373 1.0462 0.4810 0.080 Uani 0.50 1 d P B 1 H10O H 0.0686 1.0798 0.4549 0.120 Uiso 0.50 1 d PR B 1 H10P H 0.0833 1.0253 0.5168 0.120 Uiso 0.50 1 d PR B 1 H10Q H -0.0280 1.0709 0.4974 0.120 Uiso 0.50 1 d PR B 1 C105 C 0.0173(10) 0.9838(7) 0.4377(7) 0.0292(5) Uani 0.50 1 d PRU . 1 C106 C -0.0324(10) 0.9247(7) 0.4708(7) 0.075(9) Uani 0.50 1 d PR B 1 H10R H -0.0403 0.8907 0.4400 0.113 Uiso 0.50 1 d PR B 1 H10S H -0.0997 0.9459 0.4869 0.113 Uiso 0.50 1 d PR B 1 H10T H 0.0115 0.9003 0.5063 0.113 Uiso 0.50 1 d PR B 1 C110 C 0.8882(16) 0.7667(12) 0.3790(13) 0.147(4) Uani 1 1 d D . . H11A H 0.9275 0.7929 0.4039 0.220 Uiso 1 1 calc R . . H11B H 0.9349 0.7271 0.3615 0.220 Uiso 1 1 calc R . . H11C H 0.8387 0.7486 0.4065 0.220 Uiso 1 1 calc R . . O5 O 0.7465(11) 0.8294(8) 0.3370(8) 0.147(4) Uani 1 1 d D . . C109 C 0.8319(12) 0.8155(11) 0.3248(9) 0.147(4) Uani 1 1 d D . . C111 C 0.8508(17) 0.8493(12) 0.2560(12) 0.147(4) Uani 1 1 d D . . H11D H 0.7952 0.8451 0.2271 0.220 Uiso 1 1 calc R . . H11E H 0.9162 0.8243 0.2400 0.220 Uiso 1 1 calc R . . H11F H 0.8526 0.8993 0.2583 0.220 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01929(18) 0.02535(17) 0.02077(16) -0.00668(12) 0.00028(12) -0.00809(13) Au2 0.02218(19) 0.02229(16) 0.01821(15) -0.00265(11) -0.00169(12) -0.00895(13) Au3 0.0286(2) 0.02158(16) 0.02169(16) -0.00395(12) -0.00342(13) -0.00908(14) Au4 0.0405(2) 0.03021(18) 0.02042(16) -0.00179(13) -0.00577(14) -0.01846(16) Cl1 0.283(11) 0.135(6) 0.142(6) -0.010(5) 0.051(7) -0.081(7) Cl2 0.266(10) 0.087(4) 0.170(7) 0.032(4) 0.054(6) 0.033(5) S1 0.0247(12) 0.0247(10) 0.0187(9) -0.0046(8) 0.0005(8) -0.0060(9) S2 0.0321(13) 0.0279(11) 0.0248(10) -0.0070(8) -0.0009(9) -0.0119(10) P1 0.0232(12) 0.0228(10) 0.0213(10) -0.0031(8) -0.0028(8) -0.0084(9) P2 0.0241(12) 0.0221(10) 0.0239(11) -0.0050(8) -0.0056(9) -0.0072(9) P3 0.0431(15) 0.0325(12) 0.0203(11) -0.0010(9) -0.0079(10) -0.0184(11) P4 0.0191(12) 0.0268(11) 0.0232(10) -0.0078(8) 0.0008(8) -0.0077(9) P6 0.0327(15) 0.0343(13) 0.0329(13) -0.0057(10) -0.0053(10) -0.0029(11) P7 0.086(4) 0.133(4) 0.080(3) 0.016(3) -0.011(3) -0.036(3) F1 0.065(5) 0.060(4) 0.053(4) -0.020(3) 0.005(3) 0.012(4) F2 0.035(3) 0.056(4) 0.045(3) -0.017(3) -0.009(3) 0.005(3) F3 0.072(5) 0.039(3) 0.065(4) -0.005(3) -0.011(4) -0.018(3) F4 0.061(4) 0.048(4) 0.051(4) -0.005(3) -0.027(3) -0.013(3) F5 0.084(6) 0.055(4) 0.071(5) 0.020(4) -0.032(4) -0.029(4) F6 0.036(4) 0.098(6) 0.053(4) -0.012(4) 0.003(3) 0.013(4) F7 0.057(8) 0.38(3) 0.39(3) -0.27(2) 0.003(12) -0.028(12) F8 0.25(2) 0.33(3) 0.140(13) 0.064(15) -0.104(13) -0.151(19) F9 0.183(14) 0.267(18) 0.115(9) 0.053(11) -0.008(9) -0.154(14) F10 0.225(14) 0.056(6) 0.226(14) -0.006(7) -0.166(12) -0.031(7) F11 0.181(13) 0.130(10) 0.098(8) 0.009(7) 0.020(8) -0.060(9) F12 0.094(10) 0.145(12) 0.31(2) -0.071(13) 0.057(11) -0.027(8) O1 0.057(6) 0.062(5) 0.074(6) -0.029(5) -0.009(4) -0.020(4) O2 0.081(7) 0.069(6) 0.071(7) 0.014(5) 0.001(5) -0.009(5) O3 0.215(15) 0.106(9) 0.025(5) 0.017(5) 0.024(6) 0.051(9) C1 0.013(4) 0.022(4) 0.027(4) 0.005(3) 0.000(3) 0.006(3) C2 0.033(6) 0.032(5) 0.033(5) -0.001(4) 0.002(4) -0.011(4) C3 0.042(6) 0.031(5) 0.056(7) -0.002(5) -0.015(5) -0.015(5) C4 0.035(7) 0.032(5) 0.078(8) 0.013(5) 0.008(6) -0.012(5) C5 0.055(8) 0.046(6) 0.049(7) 0.014(5) 0.016(5) -0.010(6) C6 0.041(6) 0.031(5) 0.036(5) 0.006(4) 0.010(4) -0.001(4) C7 0.033(5) 0.019(4) 0.019(4) -0.003(3) -0.007(3) -0.006(4) C8 0.033(5) 0.026(4) 0.025(4) -0.002(3) 0.002(4) -0.016(4) C9 0.032(6) 0.033(5) 0.028(5) 0.000(4) 0.003(4) -0.004(4) C10 0.039(6) 0.029(5) 0.028(5) -0.005(4) -0.001(4) 0.003(4) C11 0.046(6) 0.023(4) 0.025(4) -0.006(3) -0.005(4) -0.008(4) C12 0.028(5) 0.032(5) 0.028(4) -0.002(4) -0.012(4) -0.011(4) C13 0.027(5) 0.029(4) 0.022(4) -0.001(3) -0.006(3) -0.008(4) C14 0.034(6) 0.038(5) 0.034(5) 0.006(4) -0.003(4) -0.012(4) C15 0.029(6) 0.069(7) 0.031(5) 0.014(5) 0.005(4) -0.010(5) C16 0.045(8) 0.086(9) 0.041(6) 0.023(6) 0.009(5) -0.013(7) C17 0.048(8) 0.058(7) 0.041(6) 0.020(5) -0.001(5) -0.006(6) C18 0.037(6) 0.037(5) 0.032(5) -0.001(4) 0.001(4) -0.011(4) C19 0.022(5) 0.023(4) 0.023(4) -0.006(3) -0.004(3) -0.005(3) C20 0.015(4) 0.036(5) 0.022(4) -0.002(3) -0.004(3) -0.005(4) C21 0.027(5) 0.021(4) 0.024(4) -0.004(3) -0.001(3) -0.009(4) C22 0.023(5) 0.024(4) 0.022(4) -0.010(3) 0.004(3) -0.005(4) C23 0.040(6) 0.033(5) 0.023(4) -0.006(4) -0.011(4) -0.008(4) C24 0.043(6) 0.021(4) 0.028(5) -0.001(3) -0.007(4) -0.012(4) C25 0.018(5) 0.027(4) 0.025(4) -0.010(3) -0.002(3) -0.006(4) C26 0.022(5) 0.032(5) 0.022(4) -0.006(3) 0.000(3) -0.005(4) C27 0.029(5) 0.026(4) 0.022(4) -0.011(3) -0.001(4) -0.006(4) C28 0.019(5) 0.027(4) 0.024(4) -0.008(3) 0.002(3) -0.003(4) C29 0.029(5) 0.028(5) 0.029(5) -0.006(4) -0.008(4) -0.003(4) C30 0.026(5) 0.025(4) 0.034(5) -0.010(4) -0.003(4) -0.004(4) C31 0.028(5) 0.028(4) 0.022(4) -0.010(3) -0.001(3) -0.008(4) C32 0.026(5) 0.030(4) 0.020(4) -0.005(3) -0.002(3) -0.006(4) C33 0.021(5) 0.024(4) 0.030(4) -0.003(3) -0.006(4) -0.006(4) C34 0.026(5) 0.024(4) 0.028(4) -0.009(3) -0.006(4) -0.006(4) C35 0.033(6) 0.033(5) 0.029(5) -0.002(4) -0.010(4) -0.008(4) C36 0.036(6) 0.023(4) 0.032(5) -0.003(4) -0.006(4) -0.007(4) C37 0.030(5) 0.024(4) 0.025(4) -0.001(3) -0.010(4) -0.011(4) C38 0.035(6) 0.033(5) 0.034(5) -0.005(4) 0.001(4) -0.010(4) C39 0.035(6) 0.054(7) 0.040(6) 0.002(5) 0.007(5) -0.013(5) C40 0.056(8) 0.052(7) 0.048(7) 0.022(5) 0.007(6) -0.013(6) C41 0.078(10) 0.036(6) 0.083(10) 0.016(6) 0.023(8) 0.005(6) C42 0.063(9) 0.037(6) 0.061(7) 0.018(5) 0.033(6) 0.012(6) C43 0.023(5) 0.021(4) 0.039(5) -0.006(4) -0.011(4) -0.002(4) C44 0.040(6) 0.026(4) 0.029(5) -0.003(4) -0.010(4) -0.017(4) C45 0.051(7) 0.040(6) 0.038(5) 0.002(4) -0.018(5) -0.022(5) C46 0.040(7) 0.034(5) 0.059(7) 0.005(5) -0.029(5) -0.005(5) C47 0.036(7) 0.038(6) 0.069(8) -0.006(5) -0.016(5) 0.005(5) C48 0.033(6) 0.034(5) 0.043(6) -0.011(4) -0.003(4) -0.005(4) C49 0.022(5) 0.023(4) 0.025(4) -0.007(3) 0.001(3) -0.011(4) C50 0.035(6) 0.038(5) 0.030(5) -0.012(4) -0.002(4) -0.009(4) C51 0.052(7) 0.034(5) 0.030(5) -0.009(4) -0.005(4) -0.007(5) C52 0.044(6) 0.039(6) 0.045(6) -0.014(5) -0.016(5) -0.013(5) C53 0.045(7) 0.048(6) 0.049(6) -0.014(5) -0.006(5) -0.021(5) C54 0.054(7) 0.039(5) 0.031(5) -0.005(4) -0.003(5) -0.018(5) C56 0.045(6) 0.037(5) 0.020(4) -0.002(4) -0.007(4) -0.017(4) C57 0.037(7) 0.048(6) 0.070(8) 0.019(6) -0.027(6) -0.020(5) C58 0.032(7) 0.050(7) 0.082(9) 0.021(6) -0.023(6) -0.017(5) C59 0.042(7) 0.083(9) 0.028(5) -0.003(5) -0.002(5) -0.027(6) C60 0.057(9) 0.073(9) 0.096(11) -0.050(8) 0.027(8) -0.025(7) C61 0.054(8) 0.055(7) 0.085(9) -0.043(7) 0.027(7) -0.034(6) C62 0.039(6) 0.038(5) 0.019(4) 0.000(4) -0.008(4) -0.014(4) C63 0.100(10) 0.033(5) 0.025(5) 0.001(4) -0.003(5) -0.020(6) C64 0.129(13) 0.056(7) 0.019(5) -0.002(5) -0.002(6) -0.015(8) C65 0.052(7) 0.053(7) 0.030(5) 0.013(5) 0.001(5) -0.007(5) C66 0.047(7) 0.041(6) 0.047(6) 0.008(5) 0.010(5) -0.016(5) C67 0.041(6) 0.042(6) 0.040(6) -0.001(4) 0.007(5) -0.015(5) C68 0.030(5) 0.037(5) 0.020(4) 0.001(4) -0.009(4) -0.015(4) C69 0.038(6) 0.054(6) 0.026(5) -0.016(4) 0.001(4) -0.009(5) C70 0.025(5) 0.057(6) 0.030(5) -0.013(4) 0.000(4) -0.007(5) C71 0.028(5) 0.031(5) 0.025(4) -0.010(4) -0.005(4) -0.004(4) C72 0.070(8) 0.082(8) 0.018(5) -0.011(5) -0.001(5) -0.050(7) C73 0.073(9) 0.081(9) 0.028(5) -0.006(5) 0.003(5) -0.054(7) C74 0.026(5) 0.036(5) 0.030(5) -0.011(4) -0.004(4) -0.007(4) C75 0.044(6) 0.038(5) 0.032(5) -0.007(4) -0.008(4) -0.012(5) C76 0.040(6) 0.043(6) 0.029(5) -0.008(4) -0.003(4) -0.021(5) C77 0.028(5) 0.032(5) 0.027(4) -0.017(4) 0.001(4) -0.007(4) C78 0.037(6) 0.065(7) 0.026(5) -0.015(5) 0.000(4) -0.017(5) C79 0.034(6) 0.066(7) 0.034(5) -0.019(5) 0.001(4) -0.024(5) C80 0.024(5) 0.033(5) 0.031(5) -0.009(4) -0.001(4) -0.009(4) C81 0.021(5) 0.050(6) 0.030(5) -0.020(4) -0.001(4) -0.013(4) C82 0.022(5) 0.035(5) 0.032(5) -0.015(4) 0.002(4) -0.004(4) C83 0.027(5) 0.031(4) 0.019(4) -0.014(3) 0.000(3) -0.011(4) C84 0.018(5) 0.060(6) 0.033(5) -0.020(5) 0.006(4) -0.013(5) C85 0.034(6) 0.058(6) 0.025(5) -0.017(4) 0.005(4) -0.015(5) C86 0.027(5) 0.026(4) 0.029(4) -0.009(4) -0.002(4) -0.012(4) C87 0.030(5) 0.026(4) 0.024(4) -0.006(3) -0.003(4) -0.004(4) C88 0.025(5) 0.030(5) 0.034(5) -0.010(4) 0.000(4) 0.000(4) C89 0.045(6) 0.025(5) 0.036(5) -0.005(4) -0.014(4) -0.005(4) C90 0.046(7) 0.039(6) 0.037(5) -0.003(4) 0.000(5) -0.019(5) C91 0.025(5) 0.031(5) 0.036(5) -0.007(4) 0.003(4) -0.008(4) C92 0.016(4) 0.023(4) 0.029(4) -0.012(3) 0.003(3) -0.004(3) C93 0.029(5) 0.028(5) 0.035(5) -0.002(4) -0.004(4) -0.005(4) C94 0.038(6) 0.024(5) 0.049(6) 0.008(4) -0.001(5) 0.003(4) C95 0.036(6) 0.024(5) 0.057(6) 0.000(4) 0.009(5) -0.006(4) C96 0.020(5) 0.037(5) 0.038(5) -0.010(4) 0.005(4) -0.008(4) C97 0.030(5) 0.025(4) 0.026(4) -0.005(3) 0.000(4) -0.007(4) C98 0.079(11) 0.062(8) 0.093(11) -0.015(8) 0.036(9) -0.028(8) C99 0.046(7) 0.048(6) 0.062(8) -0.018(6) 0.003(6) -0.021(5) C100 0.060(9) 0.085(10) 0.084(10) -0.036(8) -0.012(7) -0.010(8) C101 0.080(11) 0.076(9) 0.065(9) -0.015(7) -0.022(8) -0.017(8) C102 0.055(7) 0.033(5) 0.028(5) -0.014(4) 0.018(5) -0.020(5) C103 0.060(8) 0.058(7) 0.055(7) -0.008(6) -0.013(6) -0.013(6) C107 0.054(9) 0.101(12) 0.081(10) 0.027(9) -0.013(7) -0.015(8) C108 0.17(2) 0.127(19) 0.120(18) -0.024(15) -0.008(17) 0.049(18) O4 0.080 0.080 0.080 -0.006 0.001 -0.016 C104 0.080 0.080 0.080 -0.006 0.001 -0.016 C105 0.0318(10) 0.0233(7) 0.0321(7) -0.001(2) 0.001(2) -0.0049(19) C106 0.023(13) 0.12(3) 0.077(19) -0.042(18) -0.005(12) 0.004(14) C110 0.105(8) 0.119(8) 0.215(12) -0.065(8) 0.006(8) 0.002(7) O5 0.105(8) 0.119(8) 0.215(12) -0.065(8) 0.006(8) 0.002(7) C109 0.105(8) 0.119(8) 0.215(12) -0.065(8) 0.006(8) 0.002(7) C111 0.105(8) 0.119(8) 0.215(12) -0.065(8) 0.006(8) 0.002(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P4 2.275(2) . yes Au1 S1 2.350(2) . yes Au1 Au2 3.0169(5) 2_766 yes Au1 Au2 3.0806(6) . yes Au2 P1 2.276(2) . yes Au2 S1 2.350(2) . yes Au2 Au1 3.0168(5) 2_766 yes Au3 P2 2.275(2) . yes Au3 S2 2.352(2) . yes Au3 Au4 3.0391(6) . yes Au3 Au4 3.0767(6) 2_655 yes Au4 P3 2.277(2) 2_655 yes Au4 S2 2.358(2) 2_655 yes Au4 Au3 3.0767(6) 2_655 yes Cl1 C108 1.66(3) . ? Cl2 C108 1.76(2) . ? S1 C1 1.798(9) . ? S2 C49 1.787(8) . ? S2 Au4 2.358(2) 2_655 ? P1 C13 1.797(9) . ? P1 C7 1.798(9) . ? P1 C19 1.823(8) . ? P2 C43 1.820(9) . ? P2 C34 1.827(8) . ? P2 C37 1.827(9) . ? P3 C56 1.806(11) . ? P3 C68 1.810(8) . ? P3 C62 1.814(9) . ? P3 Au4 2.277(2) 2_655 ? P4 C86 1.810(9) . ? P4 C92 1.814(8) . ? P4 C83 1.821(8) . ? P6 F3 1.578(7) . ? P6 F1 1.586(7) . ? P6 F6 1.589(7) . ? P6 F4 1.597(6) . ? P6 F2 1.599(6) . ? P6 F5 1.614(7) . ? P7 F10 1.477(10) . ? P7 F8 1.582(14) . ? P7 F12 1.586(14) . ? P7 F9 1.590(15) . ? P7 F11 1.615(13) . ? P7 F7 1.632(16) . ? O1 C99 1.198(14) . ? O2 C102 1.154(13) . ? O3 C107 1.581(19) . ? O3 H3B 0.8502 . ? C1 C6 1.388(13) . ? C1 C2 1.392(13) . ? C2 C3 1.402(13) . ? C2 H2 0.9500 . ? C3 C4 1.374(16) . ? C3 H3 0.9500 . ? C4 C5 1.363(17) . ? C4 H4 0.9500 . ? C5 C6 1.386(15) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.390(12) . ? C7 C12 1.419(11) . ? C8 C9 1.382(13) . ? C8 H8 0.9500 . ? C9 C10 1.395(13) . ? C9 H9 0.9500 . ? C10 C11 1.381(14) . ? C10 H10 0.9500 . ? C11 C12 1.381(13) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.377(14) . ? C13 C18 1.382(13) . ? C14 C15 1.383(13) . ? C14 H14 0.9500 . ? C15 C16 1.388(16) . ? C15 H15 0.9500 . ? C16 C17 1.393(17) . ? C16 H16 0.9500 . ? C17 C18 1.388(14) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.390(12) . ? C19 C24 1.396(11) . ? C20 C21 1.385(11) . ? C20 H20 0.9500 . ? C21 C22 1.416(11) . ? C21 H21 0.9500 . ? C22 C23 1.383(12) . ? C22 C25 1.485(11) . ? C23 C24 1.379(12) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.389(12) . ? C25 C26 1.405(12) . ? C26 C27 1.375(11) . ? C26 H26 0.9500 . ? C27 C28 1.402(12) . ? C27 H27 0.9500 . ? C28 C29 1.403(12) . ? C28 C31 1.485(11) . ? C29 C30 1.382(12) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.395(12) . ? C31 C32 1.402(12) . ? C32 C33 1.390(11) . ? C32 H32 0.9500 . ? C33 C34 1.392(12) . ? C33 H33 0.9500 . ? C34 C35 1.399(12) . ? C35 C36 1.378(12) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.368(13) . ? C37 C42 1.374(14) . ? C38 C39 1.374(14) . ? C38 H38 0.9500 . ? C39 C40 1.349(16) . ? C39 H39 0.9500 . ? C40 C41 1.371(17) . ? C40 H40 0.9500 . ? C41 C42 1.373(16) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.390(13) . ? C43 C44 1.402(12) . ? C44 C45 1.393(13) . ? C44 H44 0.9500 . ? C45 C46 1.373(16) . ? C45 H45 0.9500 . ? C46 C47 1.366(16) . ? C46 H46 0.9500 . ? C47 C48 1.395(14) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.396(12) . ? C49 C54 1.398(13) . ? C50 C51 1.390(13) . ? C50 H50 0.9500 . ? C51 C52 1.375(15) . ? C51 H51 0.9500 . ? C52 C53 1.377(15) . ? C52 H52 0.9500 . ? C53 C54 1.389(14) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C56 C61 1.366(14) . ? C56 C57 1.404(13) . ? C57 C58 1.375(17) . ? C57 H57 0.9500 . ? C58 C59 1.370(17) . ? C58 H58 0.9500 . ? C59 C60 1.378(16) . ? C59 H59 0.9500 . ? C60 C61 1.376(18) . ? C60 H60 0.9500 . ? C61 H61 0.9500 . ? C62 C63 1.368(13) . ? C62 C67 1.397(13) . ? C63 C64 1.408(15) . ? C63 H63 0.9500 . ? C64 C65 1.365(17) . ? C64 H64 0.9500 . ? C65 C66 1.372(16) . ? C65 H65 0.9500 . ? C66 C67 1.373(14) . ? C66 H66 0.9500 . ? C67 H67 0.9500 . ? C68 C69 1.350(14) . ? C68 C73 1.396(14) . ? C69 C70 1.386(13) . ? C69 H69 0.9500 . ? C70 C71 1.382(13) . ? C70 H70 0.9500 . ? C71 C72 1.379(14) . ? C71 C74 1.495(11) . ? C72 C73 1.359(14) . ? C72 H72 0.9500 . ? C73 H73 0.9500 . ? C74 C79 1.376(13) . ? C74 C75 1.384(14) . ? C75 C76 1.408(13) . ? C75 H75 0.9500 . ? C76 C77 1.373(13) . ? C76 H76 0.9500 . ? C77 C78 1.387(13) . ? C77 C80 1.493(11) . ? C78 C79 1.390(13) . ? C78 H78 0.9500 . ? C79 H79 0.9500 . ? C80 C85 1.388(13) . ? C80 C81 1.393(12) . ? C81 C82 1.379(12) . ? C81 H81 0.9500 . ? C82 C83 1.394(13) . ? C82 H82 0.9500 . ? C83 C84 1.389(12) . ? C84 C85 1.400(13) . ? C84 H84 0.9500 . ? C85 H85 0.9500 . ? C86 C91 1.394(12) . ? C86 C87 1.404(13) . ? C87 C88 1.376(12) . ? C87 H87 0.9500 . ? C88 C89 1.380(14) . ? C88 H88 0.9500 . ? C89 C90 1.375(15) . ? C89 H89 0.9500 . ? C90 C91 1.391(14) . ? C90 H90 0.9500 . ? C91 H91 0.9500 . ? C92 C93 1.378(12) . ? C92 C97 1.392(12) . ? C93 C94 1.392(13) . ? C93 H93 0.9500 . ? C94 C95 1.388(15) . ? C94 H94 0.9500 . ? C95 C96 1.390(14) . ? C95 H95 0.9500 . ? C96 C97 1.395(12) . ? C96 H96 0.9500 . ? C97 H97 0.9500 . ? C98 C99 1.517(17) . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C99 C100 1.481(17) . ? C100 H10A 0.9800 . ? C100 H10B 0.9800 . ? C100 H10C 0.9800 . ? C101 C102 1.399(18) . ? C101 H10D 0.9800 . ? C101 H10E 0.9800 . ? C101 H10F 0.9800 . ? C102 C103 1.559(15) . ? C103 H10G 0.9800 . ? C103 H10H 0.9800 . ? C103 H10I 0.9800 . ? C107 H10J 0.9800 . ? C107 H10K 0.9800 . ? C107 H10L 0.9800 . ? C108 H10M 0.9900 . ? C108 H10N 0.9900 . ? O4 C105 1.169(14) . ? C104 C105 1.634(14) . ? C104 H10O 0.9800 . ? C104 H10P 0.9800 . ? C104 H10Q 0.9800 . ? C105 C106 1.5592 . ? C105 C104 1.955(14) 2_576 ? C106 H10R 0.9800 . ? C106 H10S 0.9800 . ? C106 H10T 0.9800 . ? C110 C109 1.52(2) . ? C110 H11A 0.9800 . ? C110 H11B 0.9800 . ? C110 H11C 0.9800 . ? O5 C109 1.15(2) . ? C109 C111 1.59(2) . ? C111 H11D 0.9800 . ? C111 H11E 0.9800 . ? C111 H11F 0.9800 . ? 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 P4 Au1 S1 171.40(7) . . yes P4 Au1 Au2 101.98(5) . 2_766 ? S1 Au1 Au2 86.08(5) . 2_766 ? P4 Au1 Au2 127.08(6) . . ? S1 Au1 Au2 49.05(5) . . ? Au2 Au1 Au2 90.058(15) 2_766 . ? P1 Au2 S1 171.69(7) . . ? P1 Au2 Au1 102.20(5) . 2_766 ? S1 Au2 Au1 86.01(5) . 2_766 ? P1 Au2 Au1 131.27(6) . . ? S1 Au2 Au1 49.04(5) . . ? Au1 Au2 Au1 89.942(14) 2_766 . ? P2 Au3 S2 170.38(8) . . yes P2 Au3 Au4 105.68(5) . . ? S2 Au3 Au4 83.21(6) . . ? P2 Au3 Au4 125.24(5) . 2_655 ? S2 Au3 Au4 49.29(5) . 2_655 ? Au4 Au3 Au4 92.571(16) . 2_655 ? P3 Au4 S2 173.91(9) 2_655 2_655 yes P3 Au4 Au3 105.24(6) 2_655 . ? S2 Au4 Au3 79.84(6) 2_655 . ? P3 Au4 Au3 126.91(7) 2_655 2_655 ? S2 Au4 Au3 49.14(6) 2_655 2_655 ? Au3 Au4 Au3 87.430(15) . 2_655 ? C1 S1 Au1 102.9(3) . . ? C1 S1 Au2 101.3(3) . . ? Au1 S1 Au2 81.91(6) . . ? C49 S2 Au3 102.5(3) . . ? C49 S2 Au4 101.2(3) . 2_655 ? Au3 S2 Au4 81.58(7) . 2_655 yes C13 P1 C7 107.5(4) . . ? C13 P1 C19 105.5(4) . . ? C7 P1 C19 105.5(4) . . ? C13 P1 Au2 116.9(3) . . ? C7 P1 Au2 111.5(3) . . ? C19 P1 Au2 109.1(3) . . ? C43 P2 C34 108.5(4) . . ? C43 P2 C37 107.5(4) . . ? C34 P2 C37 103.3(4) . . ? C43 P2 Au3 108.3(3) . . ? C34 P2 Au3 112.3(3) . . ? C37 P2 Au3 116.6(3) . . ? C56 P3 C68 105.4(4) . . ? C56 P3 C62 107.4(4) . . ? C68 P3 C62 105.4(4) . . ? C56 P3 Au4 110.0(3) . 2_655 ? C68 P3 Au4 113.9(3) . 2_655 ? C62 P3 Au4 114.2(3) . 2_655 ? C86 P4 C92 107.7(4) . . ? C86 P4 C83 107.1(4) . . ? C92 P4 C83 107.0(4) . . ? C86 P4 Au1 111.5(3) . . ? C92 P4 Au1 113.3(3) . . ? C83 P4 Au1 110.0(3) . . ? F3 P6 F1 91.0(4) . . ? F3 P6 F6 90.3(4) . . ? F1 P6 F6 178.7(5) . . ? F3 P6 F4 89.7(4) . . ? F1 P6 F4 89.6(4) . . ? F6 P6 F4 90.0(4) . . ? F3 P6 F2 91.5(4) . . ? F1 P6 F2 90.3(4) . . ? F6 P6 F2 90.1(3) . . ? F4 P6 F2 178.8(4) . . ? F3 P6 F5 179.0(4) . . ? F1 P6 F5 88.4(4) . . ? F6 P6 F5 90.3(5) . . ? F4 P6 F5 89.5(4) . . ? F2 P6 F5 89.3(4) . . ? F10 P7 F8 162.7(11) . . ? F10 P7 F12 74.1(9) . . ? F8 P7 F12 92.5(12) . . ? F10 P7 F9 98.9(7) . . ? F8 P7 F9 91.9(9) . . ? F12 P7 F9 90.1(9) . . ? F10 P7 F11 80.6(7) . . ? F8 P7 F11 88.3(9) . . ? F12 P7 F11 88.8(8) . . ? F9 P7 F11 178.8(9) . . ? F10 P7 F7 105.6(9) . . ? F8 P7 F7 84.6(12) . . ? F12 P7 F7 165.4(12) . . ? F9 P7 F7 104.3(11) . . ? F11 P7 F7 76.8(10) . . ? C107 O3 H3B 127.3 . . ? C6 C1 C2 119.0(8) . . ? C6 C1 S1 117.6(7) . . ? C2 C1 S1 123.4(7) . . ? C1 C2 C3 119.9(9) . . ? C1 C2 H2 120.0 . . ? C3 C2 H2 120.0 . . ? C4 C3 C2 119.8(10) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C5 C4 C3 120.3(10) . . ? C5 C4 H4 119.8 . . ? C3 C4 H4 119.8 . . ? C4 C5 C6 120.7(10) . . ? C4 C5 H5 119.7 . . ? C6 C5 H5 119.7 . . ? C5 C6 C1 120.2(10) . . ? C5 C6 H6 119.9 . . ? C1 C6 H6 119.9 . . ? C8 C7 C12 118.2(8) . . ? C8 C7 P1 121.4(6) . . ? C12 C7 P1 120.1(7) . . ? C9 C8 C7 121.5(8) . . ? C9 C8 H8 119.3 . . ? C7 C8 H8 119.3 . . ? C8 C9 C10 119.5(9) . . ? C8 C9 H9 120.2 . . ? C10 C9 H9 120.2 . . ? C11 C10 C9 120.2(9) . . ? C11 C10 H10 119.9 . . ? C9 C10 H10 119.9 . . ? C12 C11 C10 120.5(8) . . ? C12 C11 H11 119.7 . . ? C10 C11 H11 119.7 . . ? C11 C12 C7 120.1(8) . . ? C11 C12 H12 119.9 . . ? C7 C12 H12 119.9 . . ? C14 C13 C18 118.7(8) . . ? C14 C13 P1 119.3(7) . . ? C18 C13 P1 121.9(7) . . ? C13 C14 C15 121.2(9) . . ? C13 C14 H14 119.4 . . ? C15 C14 H14 119.4 . . ? C14 C15 C16 120.2(11) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C15 C16 C17 119.0(10) . . ? C15 C16 H16 120.5 . . ? C17 C16 H16 120.5 . . ? C18 C17 C16 119.9(10) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C13 C18 C17 121.0(10) . . ? C13 C18 H18 119.5 . . ? C17 C18 H18 119.5 . . ? C20 C19 C24 119.0(7) . . ? C20 C19 P1 121.2(6) . . ? C24 C19 P1 119.8(6) . . ? C21 C20 C19 120.9(7) . . ? C21 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? C20 C21 C22 120.4(8) . . ? C20 C21 H21 119.8 . . ? C22 C21 H21 119.8 . . ? C23 C22 C21 117.5(7) . . ? C23 C22 C25 120.9(7) . . ? C21 C22 C25 121.6(7) . . ? C24 C23 C22 122.4(8) . . ? C24 C23 H23 118.8 . . ? C22 C23 H23 118.8 . . ? C23 C24 C19 119.8(8) . . ? C23 C24 H24 120.1 . . ? C19 C24 H24 120.1 . . ? C30 C25 C26 118.2(7) . . ? C30 C25 C22 120.0(8) . . ? C26 C25 C22 121.7(7) . . ? C27 C26 C25 120.3(8) . . ? C27 C26 H26 119.9 . . ? C25 C26 H26 119.9 . . ? C26 C27 C28 122.1(8) . . ? C26 C27 H27 119.0 . . ? C28 C27 H27 119.0 . . ? C27 C28 C29 117.1(7) . . ? C27 C28 C31 122.1(8) . . ? C29 C28 C31 120.9(8) . . ? C30 C29 C28 121.1(8) . . ? C30 C29 H29 119.4 . . ? C28 C29 H29 119.4 . . ? C29 C30 C25 121.3(8) . . ? C29 C30 H30 119.4 . . ? C25 C30 H30 119.4 . . ? C36 C31 C32 117.1(7) . . ? C36 C31 C28 122.6(8) . . ? C32 C31 C28 120.2(7) . . ? C33 C32 C31 121.4(8) . . ? C33 C32 H32 119.3 . . ? C31 C32 H32 119.3 . . ? C32 C33 C34 119.7(8) . . ? C32 C33 H33 120.1 . . ? C34 C33 H33 120.1 . . ? C33 C34 C35 119.9(7) . . ? C33 C34 P2 117.3(6) . . ? C35 C34 P2 122.5(6) . . ? C36 C35 C34 119.2(8) . . ? C36 C35 H35 120.4 . . ? C34 C35 H35 120.4 . . ? C35 C36 C31 122.5(8) . . ? C35 C36 H36 118.7 . . ? C31 C36 H36 118.7 . . ? C38 C37 C42 119.2(9) . . ? C38 C37 P2 120.9(7) . . ? C42 C37 P2 119.8(8) . . ? C37 C38 C39 120.4(9) . . ? C37 C38 H38 119.8 . . ? C39 C38 H38 119.8 . . ? C40 C39 C38 120.6(10) . . ? C40 C39 H39 119.7 . . ? C38 C39 H39 119.7 . . ? C39 C40 C41 119.3(10) . . ? C39 C40 H40 120.3 . . ? C41 C40 H40 120.3 . . ? C40 C41 C42 120.8(11) . . ? C40 C41 H41 119.6 . . ? C42 C41 H41 119.6 . . ? C41 C42 C37 119.5(11) . . ? C41 C42 H42 120.2 . . ? C37 C42 H42 120.2 . . ? C48 C43 C44 119.7(8) . . ? C48 C43 P2 122.6(7) . . ? C44 C43 P2 117.6(7) . . ? C45 C44 C43 120.5(9) . . ? C45 C44 H44 119.8 . . ? C43 C44 H44 119.8 . . ? C46 C45 C44 119.2(9) . . ? C46 C45 H45 120.4 . . ? C44 C45 H45 120.4 . . ? C47 C46 C45 120.5(9) . . ? C47 C46 H46 119.8 . . ? C45 C46 H46 119.8 . . ? C46 C47 C48 121.8(11) . . ? C46 C47 H47 119.1 . . ? C48 C47 H47 119.1 . . ? C43 C48 C47 118.3(9) . . ? C43 C48 H48 120.8 . . ? C47 C48 H48 120.8 . . ? C50 C49 C54 118.6(8) . . ? C50 C49 S2 120.2(6) . . ? C54 C49 S2 120.9(7) . . ? C51 C50 C49 120.1(9) . . ? C51 C50 H50 120.0 . . ? C49 C50 H50 120.0 . . ? C52 C51 C50 120.7(9) . . ? C52 C51 H51 119.6 . . ? C50 C51 H51 119.6 . . ? C51 C52 C53 119.8(9) . . ? C51 C52 H52 120.1 . . ? C53 C52 H52 120.1 . . ? C52 C53 C54 120.3(10) . . ? C52 C53 H53 119.9 . . ? C54 C53 H53 119.9 . . ? C53 C54 C49 120.4(9) . . ? C53 C54 H54 119.8 . . ? C49 C54 H54 119.8 . . ? C61 C56 C57 118.2(11) . . ? C61 C56 P3 122.1(8) . . ? C57 C56 P3 119.7(8) . . ? C58 C57 C56 120.7(11) . . ? C58 C57 H57 119.7 . . ? C56 C57 H57 119.7 . . ? C59 C58 C57 120.1(10) . . ? C59 C58 H58 120.0 . . ? C57 C58 H58 120.0 . . ? C58 C59 C60 119.5(12) . . ? C58 C59 H59 120.2 . . ? C60 C59 H59 120.2 . . ? C61 C60 C59 120.5(12) . . ? C61 C60 H60 119.7 . . ? C59 C60 H60 119.7 . . ? C56 C61 C60 120.9(10) . . ? C56 C61 H61 119.5 . . ? C60 C61 H61 119.5 . . ? C63 C62 C67 119.1(9) . . ? C63 C62 P3 120.0(7) . . ? C67 C62 P3 120.9(7) . . ? C62 C63 C64 119.5(10) . . ? C62 C63 H63 120.2 . . ? C64 C63 H63 120.2 . . ? C65 C64 C63 120.9(10) . . ? C65 C64 H64 119.6 . . ? C63 C64 H64 119.6 . . ? C64 C65 C66 119.2(10) . . ? C64 C65 H65 120.4 . . ? C66 C65 H65 120.4 . . ? C65 C66 C67 120.8(10) . . ? C65 C66 H66 119.6 . . ? C67 C66 H66 119.6 . . ? C66 C67 C62 120.4(10) . . ? C66 C67 H67 119.8 . . ? C62 C67 H67 119.8 . . ? C69 C68 C73 117.1(8) . . ? C69 C68 P3 121.9(7) . . ? C73 C68 P3 120.9(7) . . ? C68 C69 C70 122.1(9) . . ? C68 C69 H69 118.9 . . ? C70 C69 H69 118.9 . . ? C71 C70 C69 120.6(9) . . ? C71 C70 H70 119.7 . . ? C69 C70 H70 119.7 . . ? C72 C71 C70 117.2(8) . . ? C72 C71 C74 121.4(8) . . ? C70 C71 C74 121.3(9) . . ? C73 C72 C71 121.6(10) . . ? C73 C72 H72 119.2 . . ? C71 C72 H72 119.2 . . ? C72 C73 C68 121.3(10) . . ? C72 C73 H73 119.4 . . ? C68 C73 H73 119.4 . . ? C79 C74 C75 117.7(8) . . ? C79 C74 C71 119.8(8) . . ? C75 C74 C71 122.4(8) . . ? C74 C75 C76 121.9(9) . . ? C74 C75 H75 119.1 . . ? C76 C75 H75 119.1 . . ? C77 C76 C75 119.9(9) . . ? C77 C76 H76 120.0 . . ? C75 C76 H76 120.0 . . ? C76 C77 C78 117.9(8) . . ? C76 C77 C80 123.5(8) . . ? C78 C77 C80 118.6(8) . . ? C77 C78 C79 122.0(9) . . ? C77 C78 H78 119.0 . . ? C79 C78 H78 119.0 . . ? C74 C79 C78 120.5(9) . . ? C74 C79 H79 119.7 . . ? C78 C79 H79 119.7 . . ? C85 C80 C81 119.3(8) . . ? C85 C80 C77 121.2(8) . . ? C81 C80 C77 119.4(8) . . ? C82 C81 C80 120.3(9) . . ? C82 C81 H81 119.9 . . ? C80 C81 H81 119.9 . . ? C81 C82 C83 121.0(8) . . ? C81 C82 H82 119.5 . . ? C83 C82 H82 119.5 . . ? C84 C83 C82 118.8(8) . . ? C84 C83 P4 121.9(7) . . ? C82 C83 P4 119.3(6) . . ? C83 C84 C85 120.4(9) . . ? C83 C84 H84 119.8 . . ? C85 C84 H84 119.8 . . ? C80 C85 C84 120.2(8) . . ? C80 C85 H85 119.9 . . ? C84 C85 H85 119.9 . . ? C91 C86 C87 119.7(8) . . ? C91 C86 P4 118.2(7) . . ? C87 C86 P4 122.2(7) . . ? C88 C87 C86 119.2(8) . . ? C88 C87 H87 120.4 . . ? C86 C87 H87 120.4 . . ? C87 C88 C89 120.6(9) . . ? C87 C88 H88 119.7 . . ? C89 C88 H88 119.7 . . ? C90 C89 C88 121.2(9) . . ? C90 C89 H89 119.4 . . ? C88 C89 H89 119.4 . . ? C89 C90 C91 119.1(9) . . ? C89 C90 H90 120.5 . . ? C91 C90 H90 120.5 . . ? C90 C91 C86 120.3(9) . . ? C90 C91 H91 119.8 . . ? C86 C91 H91 119.8 . . ? C93 C92 C97 120.0(8) . . ? C93 C92 P4 122.3(6) . . ? C97 C92 P4 117.2(6) . . ? C92 C93 C94 120.6(9) . . ? C92 C93 H93 119.7 . . ? C94 C93 H93 119.7 . . ? C95 C94 C93 119.8(9) . . ? C95 C94 H94 120.1 . . ? C93 C94 H94 120.1 . . ? C94 C95 C96 119.8(9) . . ? C94 C95 H95 120.1 . . ? C96 C95 H95 120.1 . . ? C95 C96 C97 120.3(9) . . ? C95 C96 H96 119.9 . . ? C97 C96 H96 119.9 . . ? C92 C97 C96 119.6(8) . . ? C92 C97 H97 120.2 . . ? C96 C97 H97 120.2 . . ? C99 C98 H98A 109.5 . . ? C99 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? C99 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? O1 C99 C100 121.6(12) . . ? O1 C99 C98 122.5(12) . . ? C100 C99 C98 115.9(12) . . ? C99 C100 H10A 109.5 . . ? C99 C100 H10B 109.5 . . ? H10A C100 H10B 109.5 . . ? C99 C100 H10C 109.5 . . ? H10A C100 H10C 109.5 . . ? H10B C100 H10C 109.5 . . ? C102 C101 H10D 109.5 . . ? C102 C101 H10E 109.5 . . ? H10D C101 H10E 109.5 . . ? C102 C101 H10F 109.5 . . ? H10D C101 H10F 109.5 . . ? H10E C101 H10F 109.5 . . ? O2 C102 C101 126.7(12) . . ? O2 C102 C103 115.6(11) . . ? C101 C102 C103 117.4(10) . . ? C102 C103 H10G 109.5 . . ? C102 C103 H10H 109.5 . . ? H10G C103 H10H 109.5 . . ? C102 C103 H10I 109.5 . . ? H10G C103 H10I 109.5 . . ? H10H C103 H10I 109.5 . . ? O3 C107 H10J 109.5 . . ? O3 C107 H10K 109.5 . . ? H10J C107 H10K 109.5 . . ? O3 C107 H10L 109.5 . . ? H10J C107 H10L 109.5 . . ? H10K C107 H10L 109.5 . . ? Cl1 C108 Cl2 116.9(14) . . ? Cl1 C108 H10M 108.1 . . ? Cl2 C108 H10M 108.1 . . ? Cl1 C108 H10N 108.1 . . ? Cl2 C108 H10N 108.1 . . ? H10M C108 H10N 107.3 . . ? C105 C104 H10O 109.5 . . ? C105 C104 H10P 109.5 . . ? H10O C104 H10P 109.5 . . ? C105 C104 H10Q 109.5 . . ? H10O C104 H10Q 109.5 . . ? H10P C104 H10Q 109.5 . . ? O4 C105 C106 123.7(7) . . ? O4 C105 C104 118.9(11) . . ? C106 C105 C104 117.4(5) . . ? O4 C105 C104 161.3(11) . 2_576 ? C106 C105 C104 37.6(4) . 2_576 ? C104 C105 C104 79.8(6) . 2_576 ? C105 C106 H10R 109.5 . . ? C105 C106 H10S 109.5 . . ? H10R C106 H10S 109.5 . . ? C105 C106 H10T 109.5 . . ? H10R C106 H10T 109.5 . . ? H10S C106 H10T 109.5 . . ? C109 C110 H11A 109.5 . . ? C109 C110 H11B 109.5 . . ? H11A C110 H11B 109.5 . . ? C109 C110 H11C 109.5 . . ? H11A C110 H11C 109.5 . . ? H11B C110 H11C 109.5 . . ? O5 C109 C110 108.5(13) . . ? O5 C109 C111 110.4(13) . . ? C110 C109 C111 141.0(17) . . ? C109 C111 H11D 109.5 . . ? C109 C111 H11E 109.5 . . ? H11D C111 H11E 109.5 . . ? C109 C111 H11F 109.5 . . ? H11D C111 H11F 109.5 . . ? H11E C111 H11F 109.5 . . ? 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 P4 Au1 Au2 P1 1.14(10) . . . . ? S1 Au1 Au2 P1 -168.97(9) . . . . ? Au2 Au1 Au2 P1 106.27(7) 2_766 . . . ? P4 Au1 Au2 S1 170.12(9) . . . . ? Au2 Au1 Au2 S1 -84.76(6) 2_766 . . . ? P4 Au1 Au2 Au1 -105.13(7) . . . 2_766 ? S1 Au1 Au2 Au1 84.76(6) . . . 2_766 ? Au2 Au1 Au2 Au1 0.0 2_766 . . 2_766 ? P2 Au3 Au4 P3 104.58(9) . . . 2_655 ? S2 Au3 Au4 P3 -79.17(8) . . . 2_655 ? Au4 Au3 Au4 P3 -127.66(7) 2_655 . . 2_655 ? P2 Au3 Au4 S2 -78.87(8) . . . 2_655 ? S2 Au3 Au4 S2 97.38(7) . . . 2_655 ? Au4 Au3 Au4 S2 48.90(6) 2_655 . . 2_655 ? P2 Au3 Au4 Au3 -127.77(6) . . . 2_655 ? S2 Au3 Au4 Au3 48.48(5) . . . 2_655 ? Au4 Au3 Au4 Au3 0.0 2_655 . . 2_655 ? P4 Au1 S1 C1 33.4(6) . . . . ? Au2 Au1 S1 C1 -166.7(3) 2_766 . . . ? Au2 Au1 S1 C1 99.8(3) . . . . ? P4 Au1 S1 Au2 -66.4(5) . . . . ? Au2 Au1 S1 Au2 93.48(4) 2_766 . . . ? P1 Au2 S1 C1 -5.9(6) . . . . ? Au1 Au2 S1 C1 165.0(3) 2_766 . . . ? Au1 Au2 S1 C1 -101.6(3) . . . . ? P1 Au2 S1 Au1 95.8(5) . . . . ? Au1 Au2 S1 Au1 -93.40(4) 2_766 . . . ? P2 Au3 S2 C49 -41.2(5) . . . . ? Au4 Au3 S2 C49 160.9(3) . . . . ? Au4 Au3 S2 C49 -99.7(3) 2_655 . . . ? P2 Au3 S2 Au4 58.5(4) . . . 2_655 ? Au4 Au3 S2 Au4 -99.32(5) . . . 2_655 ? S1 Au2 P1 C13 -132.6(6) . . . . ? Au1 Au2 P1 C13 56.7(3) 2_766 . . . ? Au1 Au2 P1 C13 -44.1(3) . . . . ? S1 Au2 P1 C7 103.1(6) . . . . ? Au1 Au2 P1 C7 -67.5(3) 2_766 . . . ? Au1 Au2 P1 C7 -168.4(3) . . . . ? S1 Au2 P1 C19 -13.0(7) . . . . ? Au1 Au2 P1 C19 176.3(3) 2_766 . . . ? Au1 Au2 P1 C19 75.5(3) . . . . ? S2 Au3 P2 C43 19.5(6) . . . . ? Au4 Au3 P2 C43 176.7(3) . . . . ? Au4 Au3 P2 C43 71.9(3) 2_655 . . . ? S2 Au3 P2 C34 -100.2(5) . . . . ? Au4 Au3 P2 C34 56.9(3) . . . . ? Au4 Au3 P2 C34 -47.9(3) 2_655 . . . ? S2 Au3 P2 C37 140.9(5) . . . . ? Au4 Au3 P2 C37 -62.0(3) . . . . ? Au4 Au3 P2 C37 -166.8(3) 2_655 . . . ? S1 Au1 P4 C86 -90.4(6) . . . . ? Au2 Au1 P4 C86 110.1(3) 2_766 . . . ? Au2 Au1 P4 C86 -150.6(3) . . . . ? S1 Au1 P4 C92 147.9(5) . . . . ? Au2 Au1 P4 C92 -11.6(3) 2_766 . . . ? Au2 Au1 P4 C92 87.7(3) . . . . ? S1 Au1 P4 C83 28.2(6) . . . . ? Au2 Au1 P4 C83 -131.2(3) 2_766 . . . ? Au2 Au1 P4 C83 -31.9(3) . . . . ? Au1 S1 C1 C6 151.4(7) . . . . ? Au2 S1 C1 C6 -124.4(7) . . . . ? Au1 S1 C1 C2 -28.8(8) . . . . ? Au2 S1 C1 C2 55.4(8) . . . . ? C6 C1 C2 C3 -1.1(14) . . . . ? S1 C1 C2 C3 179.1(7) . . . . ? C1 C2 C3 C4 1.3(15) . . . . ? C2 C3 C4 C5 -0.8(17) . . . . ? C3 C4 C5 C6 0.0(18) . . . . ? C4 C5 C6 C1 0.2(17) . . . . ? C2 C1 C6 C5 0.4(14) . . . . ? S1 C1 C6 C5 -179.8(8) . . . . ? C13 P1 C7 C8 137.2(7) . . . . ? C19 P1 C7 C8 24.9(8) . . . . ? Au2 P1 C7 C8 -93.5(7) . . . . ? C13 P1 C7 C12 -49.2(7) . . . . ? C19 P1 C7 C12 -161.5(6) . . . . ? Au2 P1 C7 C12 80.2(7) . . . . ? C12 C7 C8 C9 0.9(12) . . . . ? P1 C7 C8 C9 174.6(7) . . . . ? C7 C8 C9 C10 -0.9(13) . . . . ? C8 C9 C10 C11 0.6(13) . . . . ? C9 C10 C11 C12 -0.3(13) . . . . ? C10 C11 C12 C7 0.2(13) . . . . ? C8 C7 C12 C11 -0.5(12) . . . . ? P1 C7 C12 C11 -174.4(6) . . . . ? C7 P1 C13 C14 160.2(7) . . . . ? C19 P1 C13 C14 -87.6(7) . . . . ? Au2 P1 C13 C14 33.9(8) . . . . ? C7 P1 C13 C18 -25.1(8) . . . . ? C19 P1 C13 C18 87.1(8) . . . . ? Au2 P1 C13 C18 -151.4(6) . . . . ? C18 C13 C14 C15 -0.2(14) . . . . ? P1 C13 C14 C15 174.6(8) . . . . ? C13 C14 C15 C16 -0.2(17) . . . . ? C14 C15 C16 C17 0.3(19) . . . . ? C15 C16 C17 C18 0.2(19) . . . . ? C14 C13 C18 C17 0.7(14) . . . . ? P1 C13 C18 C17 -174.1(8) . . . . ? C16 C17 C18 C13 -0.6(17) . . . . ? C13 P1 C19 C20 143.9(7) . . . . ? C7 P1 C19 C20 -102.4(8) . . . . ? Au2 P1 C19 C20 17.5(8) . . . . ? C13 P1 C19 C24 -36.5(9) . . . . ? C7 P1 C19 C24 77.2(8) . . . . ? Au2 P1 C19 C24 -162.9(7) . . . . ? C24 C19 C20 C21 -1.6(13) . . . . ? P1 C19 C20 C21 178.0(7) . . . . ? C19 C20 C21 C22 0.4(13) . . . . ? C20 C21 C22 C23 0.9(13) . . . . ? C20 C21 C22 C25 -178.0(8) . . . . ? C21 C22 C23 C24 -1.1(14) . . . . ? C25 C22 C23 C24 177.7(9) . . . . ? C22 C23 C24 C19 0.0(15) . . . . ? C20 C19 C24 C23 1.4(14) . . . . ? P1 C19 C24 C23 -178.2(7) . . . . ? C23 C22 C25 C30 -33.7(13) . . . . ? C21 C22 C25 C30 145.2(9) . . . . ? C23 C22 C25 C26 144.9(9) . . . . ? C21 C22 C25 C26 -36.3(12) . . . . ? C30 C25 C26 C27 1.8(13) . . . . ? C22 C25 C26 C27 -176.9(8) . . . . ? C25 C26 C27 C28 -1.3(13) . . . . ? C26 C27 C28 C29 0.0(13) . . . . ? C26 C27 C28 C31 179.9(8) . . . . ? C27 C28 C29 C30 0.8(13) . . . . ? C31 C28 C29 C30 -179.1(8) . . . . ? C28 C29 C30 C25 -0.3(14) . . . . ? C26 C25 C30 C29 -1.0(13) . . . . ? C22 C25 C30 C29 177.7(8) . . . . ? C27 C28 C31 C36 -158.9(9) . . . . ? C29 C28 C31 C36 21.0(13) . . . . ? C27 C28 C31 C32 20.1(13) . . . . ? C29 C28 C31 C32 -159.9(8) . . . . ? C36 C31 C32 C33 3.9(13) . . . . ? C28 C31 C32 C33 -175.2(8) . . . . ? C31 C32 C33 C34 -1.9(13) . . . . ? C32 C33 C34 C35 0.0(14) . . . . ? C32 C33 C34 P2 173.5(7) . . . . ? C43 P2 C34 C33 153.3(7) . . . . ? C37 P2 C34 C33 39.4(8) . . . . ? Au3 P2 C34 C33 -87.1(7) . . . . ? C43 P2 C34 C35 -33.4(9) . . . . ? C37 P2 C34 C35 -147.3(8) . . . . ? Au3 P2 C34 C35 86.3(8) . . . . ? C33 C34 C35 C36 -0.4(14) . . . . ? P2 C34 C35 C36 -173.5(7) . . . . ? C34 C35 C36 C31 2.6(15) . . . . ? C32 C31 C36 C35 -4.3(14) . . . . ? C28 C31 C36 C35 174.8(9) . . . . ? C43 P2 C37 C38 -46.6(8) . . . . ? C34 P2 C37 C38 68.0(8) . . . . ? Au3 P2 C37 C38 -168.4(6) . . . . ? C43 P2 C37 C42 137.4(9) . . . . ? C34 P2 C37 C42 -108.0(9) . . . . ? Au3 P2 C37 C42 15.6(10) . . . . ? C42 C37 C38 C39 -3.0(14) . . . . ? P2 C37 C38 C39 -179.0(7) . . . . ? C37 C38 C39 C40 4.3(16) . . . . ? C38 C39 C40 C41 -1.2(18) . . . . ? C39 C40 C41 C42 -3(2) . . . . ? C40 C41 C42 C37 4(2) . . . . ? C38 C37 C42 C41 -1.3(18) . . . . ? P2 C37 C42 C41 174.8(11) . . . . ? C34 P2 C43 C48 -41.7(9) . . . . ? C37 P2 C43 C48 69.4(8) . . . . ? Au3 P2 C43 C48 -163.8(7) . . . . ? C34 P2 C43 C44 142.9(7) . . . . ? C37 P2 C43 C44 -105.9(7) . . . . ? Au3 P2 C43 C44 20.9(8) . . . . ? C48 C43 C44 C45 0.6(14) . . . . ? P2 C43 C44 C45 176.1(7) . . . . ? C43 C44 C45 C46 -1.9(14) . . . . ? C44 C45 C46 C47 1.4(16) . . . . ? C45 C46 C47 C48 0.4(17) . . . . ? C44 C43 C48 C47 1.2(14) . . . . ? P2 C43 C48 C47 -174.1(8) . . . . ? C46 C47 C48 C43 -1.7(16) . . . . ? Au3 S2 C49 C50 138.3(7) . . . . ? Au4 S2 C49 C50 54.5(7) 2_655 . . . ? Au3 S2 C49 C54 -48.2(8) . . . . ? Au4 S2 C49 C54 -131.9(7) 2_655 . . . ? C54 C49 C50 C51 2.6(14) . . . . ? S2 C49 C50 C51 176.3(7) . . . . ? C49 C50 C51 C52 -2.4(15) . . . . ? C50 C51 C52 C53 1.2(16) . . . . ? C51 C52 C53 C54 -0.3(17) . . . . ? C52 C53 C54 C49 0.7(16) . . . . ? C50 C49 C54 C53 -1.8(14) . . . . ? S2 C49 C54 C53 -175.5(8) . . . . ? C68 P3 C56 C61 37.5(10) . . . . ? C62 P3 C56 C61 -74.5(10) . . . . ? Au4 P3 C56 C61 160.7(9) 2_655 . . . ? C68 P3 C56 C57 -144.1(8) . . . . ? C62 P3 C56 C57 103.9(8) . . . . ? Au4 P3 C56 C57 -20.9(8) 2_655 . . . ? C61 C56 C57 C58 -0.2(16) . . . . ? P3 C56 C57 C58 -178.7(9) . . . . ? C56 C57 C58 C59 -1.1(17) . . . . ? C57 C58 C59 C60 0.7(18) . . . . ? C58 C59 C60 C61 1(2) . . . . ? C57 C56 C61 C60 2.0(19) . . . . ? P3 C56 C61 C60 -179.5(11) . . . . ? C59 C60 C61 C56 -2(2) . . . . ? C56 P3 C62 C63 -108.6(10) . . . . ? C68 P3 C62 C63 139.4(9) . . . . ? Au4 P3 C62 C63 13.7(10) 2_655 . . . ? C56 P3 C62 C67 71.4(9) . . . . ? C68 P3 C62 C67 -40.6(10) . . . . ? Au4 P3 C62 C67 -166.3(7) 2_655 . . . ? C67 C62 C63 C64 1.9(18) . . . . ? P3 C62 C63 C64 -178.1(10) . . . . ? C62 C63 C64 C65 1(2) . . . . ? C63 C64 C65 C66 -3(2) . . . . ? C64 C65 C66 C67 1.6(18) . . . . ? C65 C66 C67 C62 1.5(17) . . . . ? C63 C62 C67 C66 -3.2(16) . . . . ? P3 C62 C67 C66 176.8(8) . . . . ? C56 P3 C68 C69 -143.0(8) . . . . ? C62 P3 C68 C69 -29.7(10) . . . . ? Au4 P3 C68 C69 96.3(8) 2_655 . . . ? C56 P3 C68 C73 38.8(10) . . . . ? C62 P3 C68 C73 152.2(9) . . . . ? Au4 P3 C68 C73 -81.9(9) 2_655 . . . ? C73 C68 C69 C70 0.5(16) . . . . ? P3 C68 C69 C70 -177.7(8) . . . . ? C68 C69 C70 C71 -2.5(17) . . . . ? C69 C70 C71 C72 2.7(15) . . . . ? C69 C70 C71 C74 -179.6(9) . . . . ? C70 C71 C72 C73 -1.1(18) . . . . ? C74 C71 C72 C73 -178.7(11) . . . . ? C71 C72 C73 C68 -1(2) . . . . ? C69 C68 C73 C72 1.2(18) . . . . ? P3 C68 C73 C72 179.5(10) . . . . ? C72 C71 C74 C79 21.0(15) . . . . ? C70 C71 C74 C79 -156.5(10) . . . . ? C72 C71 C74 C75 -162.2(10) . . . . ? C70 C71 C74 C75 20.3(14) . . . . ? C79 C74 C75 C76 3.1(15) . . . . ? C71 C74 C75 C76 -173.8(9) . . . . ? C74 C75 C76 C77 -2.2(15) . . . . ? C75 C76 C77 C78 -0.7(15) . . . . ? C75 C76 C77 C80 178.9(9) . . . . ? C76 C77 C78 C79 2.7(16) . . . . ? C80 C77 C78 C79 -176.9(10) . . . . ? C75 C74 C79 C78 -1.0(16) . . . . ? C71 C74 C79 C78 175.9(10) . . . . ? C77 C78 C79 C74 -1.9(17) . . . . ? C76 C77 C80 C85 -43.1(14) . . . . ? C78 C77 C80 C85 136.4(10) . . . . ? C76 C77 C80 C81 140.6(10) . . . . ? C78 C77 C80 C81 -39.8(13) . . . . ? C85 C80 C81 C82 -2.1(15) . . . . ? C77 C80 C81 C82 174.2(9) . . . . ? C80 C81 C82 C83 0.2(15) . . . . ? C81 C82 C83 C84 1.4(14) . . . . ? C81 C82 C83 P4 -177.8(7) . . . . ? C86 P4 C83 C84 -55.4(9) . . . . ? C92 P4 C83 C84 59.9(9) . . . . ? Au1 P4 C83 C84 -176.7(7) . . . . ? C86 P4 C83 C82 123.7(7) . . . . ? C92 P4 C83 C82 -121.0(7) . . . . ? Au1 P4 C83 C82 2.4(8) . . . . ? C82 C83 C84 C85 -1.0(15) . . . . ? P4 C83 C84 C85 178.1(8) . . . . ? C81 C80 C85 C84 2.4(15) . . . . ? C77 C80 C85 C84 -173.8(9) . . . . ? C83 C84 C85 C80 -0.9(16) . . . . ? C92 P4 C86 C91 153.1(6) . . . . ? C83 P4 C86 C91 -92.1(7) . . . . ? Au1 P4 C86 C91 28.2(7) . . . . ? C92 P4 C86 C87 -28.0(8) . . . . ? C83 P4 C86 C87 86.8(7) . . . . ? Au1 P4 C86 C87 -152.9(6) . . . . ? C91 C86 C87 C88 0.3(12) . . . . ? P4 C86 C87 C88 -178.5(6) . . . . ? C86 C87 C88 C89 -0.2(13) . . . . ? C87 C88 C89 C90 0.2(13) . . . . ? C88 C89 C90 C91 -0.3(14) . . . . ? C89 C90 C91 C86 0.4(13) . . . . ? C87 C86 C91 C90 -0.4(13) . . . . ? P4 C86 C91 C90 178.5(7) . . . . ? C86 P4 C92 C93 132.3(7) . . . . ? C83 P4 C92 C93 17.4(8) . . . . ? Au1 P4 C92 C93 -104.0(7) . . . . ? C86 P4 C92 C97 -55.9(7) . . . . ? C83 P4 C92 C97 -170.7(7) . . . . ? Au1 P4 C92 C97 67.9(7) . . . . ? C97 C92 C93 C94 -0.7(14) . . . . ? P4 C92 C93 C94 171.0(7) . . . . ? C92 C93 C94 C95 0.3(15) . . . . ? C93 C94 C95 C96 0.6(15) . . . . ? C94 C95 C96 C97 -1.0(15) . . . . ? C93 C92 C97 C96 0.2(13) . . . . ? P4 C92 C97 C96 -171.9(7) . . . . ? C95 C96 C97 C92 0.6(13) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O3 H3B F9 0.85 1.87 2.70(2) 165.8 . yes _diffrn_measured_fraction_theta_max 0.940 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_full 0.940 _refine_diff_density_max 2.621 _refine_diff_density_min -1.750 _refine_diff_density_rms 0.186