data_3a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H95 Au Cl P Si' _chemical_formula_sum 'C62 H95 Au Cl P Si' _chemical_formula_weight 1131.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.8017(17) _cell_length_b 13.4737(18) _cell_length_c 32.998(4) _cell_angle_alpha 90 _cell_angle_beta 95.547(2) _cell_angle_gamma 90 _cell_volume 5665.0(13) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _cell_measurement_reflns_used 14613 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.327 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2368 _exptl_absorpt_coefficient_mu 2.730 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.723 _exptl_absorpt_correction_T_max 0.876 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method '\w-scan' _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44512 _diffrn_reflns_av_R_equivalents 0.0417 _diffrn_reflns_av_sigmaI/netI 0.0460 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 27.48 _reflns_number_total 12923 _reflns_number_gt 11074 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'CrystalClear' _computing_cell_refinement 'CrystalClear' _computing_data_reduction 'CrystalClear' _computing_structure_solution 'SIR92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows' _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^)+(0.0393P)^2^+14.9387P] 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 12923 _refine_ls_number_parameters 654 _refine_ls_number_restraints 274 _refine_ls_R_factor_all 0.0570 _refine_ls_R_factor_gt 0.0469 _refine_ls_wR_factor_ref 0.1076 _refine_ls_wR_factor_gt 0.1021 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.078 _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 C1 C 0.47258(2) 0.31699(2) 0.190111(7) 0.02005(10) Uani 1 1 d D . . C2 C 0.42884(3) 0.31588(3) 0.228050(12) 0.02066(10) Uani 1 1 d . A . C3 C 0.31968(3) 0.34846(3) 0.239090(12) 0.02162(10) Uani 1 1 d . . . C4 C 0.33294(3) 0.34344(3) 0.286786(12) 0.02516(11) Uani 1 1 d . A . H4A H 0.3442 0.4109 0.2983 0.030 Uiso 1 1 calc R . . H4B H 0.2688 0.3155 0.2969 0.030 Uiso 1 1 calc R . . C5 C 0.42778(3) 0.27733(3) 0.300137(11) 0.02172(10) Uani 1 1 d . . . C6 C 0.48870(3) 0.28116(3) 0.262825(11) 0.02001(10) Uani 1 1 d . A . C7 C 0.59198(3) 0.25280(3) 0.261919(12) 0.02526(11) Uani 1 1 d . . . H7 H 0.6309 0.2282 0.2858 0.030 Uiso 1 1 calc R A . C8 C 0.63814(3) 0.26064(4) 0.225909(13) 0.03303(10) Uani 1 1 d U A . C9 C 0.750363(15) 0.230314(9) 0.220115(6) 0.04527(7) Uani 1 1 d DU . . C10 C 0.76228(3) 0.27458(4) 0.177214(15) 0.04138(11) Uani 1 1 d U A . H10A H 0.8004 0.3385 0.1800 0.050 Uiso 1 1 calc R . . H10B H 0.8031 0.2285 0.1615 0.050 Uiso 1 1 calc R . . C11 C 0.65192(3) 0.290815(13) 0.154636(5) 0.03014(12) Uani 1 1 d D . . C12 C 0.58080(3) 0.29150(3) 0.189804(12) 0.02247(10) Uani 1 1 d . A . C13 C 0.28877(3) 0.45549(3) 0.225416(13) 0.02670(11) Uani 1 1 d . A . H13A H 0.2656 0.4545 0.1959 0.032 Uiso 1 1 calc R . . H13B H 0.2281 0.4766 0.2398 0.032 Uiso 1 1 calc R . . C14 C 0.37524(4) 0.53212(3) 0.233118(14) 0.03118(12) Uani 1 1 d . . . H14A H 0.3952 0.5376 0.2625 0.047 Uiso 1 1 calc R A . H14B H 0.3500 0.5966 0.2225 0.047 Uiso 1 1 calc R . . H14C H 0.4363 0.5117 0.2194 0.047 Uiso 1 1 calc R . . C15 C 0.23427(3) 0.27525(3) 0.221365(12) 0.02369(10) Uani 1 1 d . A . H15A H 0.2340 0.2750 0.1914 0.028 Uiso 1 1 calc R . . H15B H 0.2540 0.2077 0.2312 0.028 Uiso 1 1 calc R . . C16 C 0.12236(3) 0.29682(3) 0.231900(13) 0.02988(12) Uani 1 1 d . . . H16A H 0.1218 0.3009 0.2615 0.045 Uiso 1 1 calc R A . H16B H 0.0755 0.2434 0.2213 0.045 Uiso 1 1 calc R . . H16C H 0.0983 0.3600 0.2196 0.045 Uiso 1 1 calc R . . C17 C 0.49338(3) 0.32085(3) 0.337766(12) 0.02608(11) Uani 1 1 d . A . H17A H 0.5583 0.2812 0.3432 0.031 Uiso 1 1 calc R . . H17B H 0.5143 0.3895 0.3315 0.031 Uiso 1 1 calc R . . C18 C 0.43569(4) 0.32260(4) 0.376219(13) 0.03433(13) Uani 1 1 d . . . H18A H 0.3665 0.3530 0.3700 0.051 Uiso 1 1 calc R A . H18B H 0.4764 0.3613 0.3974 0.051 Uiso 1 1 calc R . . H18C H 0.4272 0.2546 0.3859 0.051 Uiso 1 1 calc R . . C19 C 0.39131(3) 0.17017(3) 0.307950(13) 0.03007(12) Uani 1 1 d . A . H19A H 0.3449 0.1720 0.3303 0.036 Uiso 1 1 calc R . . H19B H 0.3486 0.1467 0.2832 0.036 Uiso 1 1 calc R . . C20 C 0.47738(4) 0.09444(3) 0.318943(15) 0.04050(14) Uani 1 1 d . . . H20A H 0.5246 0.0920 0.2973 0.061 Uiso 1 1 calc R A . H20B H 0.4459 0.0289 0.3220 0.061 Uiso 1 1 calc R . . H20C H 0.5171 0.1136 0.3446 0.061 Uiso 1 1 calc R . . C25 C 0.64907(4) 0.39070(4) 0.131385(15) 0.04114(15) Uani 1 1 d . A . H25A H 0.7069 0.3907 0.1135 0.049 Uiso 1 1 calc R . . H25B H 0.5823 0.3942 0.1136 0.049 Uiso 1 1 calc R . . C26 C 0.65854(5) 0.48409(4) 0.157393(18) 0.05122(17) Uani 1 1 d . . . H26A H 0.6043 0.4836 0.1764 0.077 Uiso 1 1 calc R A . H26B H 0.6495 0.5427 0.1398 0.077 Uiso 1 1 calc R . . H26C H 0.7280 0.4861 0.1727 0.077 Uiso 1 1 calc R . . C29 C 0.24183(3) 0.254723(18) 0.058192(7) 0.02085(10) Uani 1 1 d D . . C30 C 0.12981(3) 0.25518(3) 0.057896(12) 0.01992(10) Uani 1 1 d . A . C31 C 0.06453(3) 0.27694(3) 0.093101(12) 0.02153(10) Uani 1 1 d . . . C32 C -0.05025(3) 0.27688(3) 0.072764(12) 0.02544(11) Uani 1 1 d . A . H32A H -0.0813 0.3438 0.0748 0.031 Uiso 1 1 calc R . . H32B H -0.0930 0.2293 0.0870 0.031 Uiso 1 1 calc R . . C33 C -0.05111(3) 0.24691(3) 0.027183(13) 0.02592(11) Uani 1 1 d . . . C34 C 0.06481(3) 0.24313(3) 0.021511(12) 0.02315(10) Uani 1 1 d . A . C35 C 0.10750(3) 0.23531(3) -0.015405(12) 0.02585(11) Uani 1 1 d . . . H35 H 0.0632 0.2264 -0.0399 0.031 Uiso 1 1 calc R A . C36 C 0.21468(3) 0.24049(3) -0.016201(12) 0.02492(11) Uani 1 1 d . A . C37 C 0.27086(3) 0.23966(3) -0.054572(13) 0.03035(12) Uani 1 1 d . . . C38 C 0.38346(3) 0.27005(3) -0.038359(12) 0.02734(11) Uani 1 1 d . A . H38A H 0.3957 0.3407 -0.0447 0.033 Uiso 1 1 calc R . . H38B H 0.4351 0.2292 -0.0514 0.033 Uiso 1 1 calc R . . C39 C 0.39632(3) 0.25383(3) 0.008380(12) 0.02396(11) Uani 1 1 d . . . C40 C 0.28204(3) 0.25021(3) 0.019637(12) 0.02178(10) Uani 1 1 d . A . C41 C 0.09012(3) 0.38095(3) 0.111805(13) 0.02742(11) Uani 1 1 d . A . H41A H 0.0373 0.3967 0.1309 0.033 Uiso 1 1 calc R . . H41B H 0.1593 0.3774 0.1280 0.033 Uiso 1 1 calc R . . C42 C 0.09267(4) 0.46640(3) 0.081443(15) 0.03541(13) Uani 1 1 d . . . H42A H 0.1481 0.4544 0.0635 0.053 Uiso 1 1 calc R A . H42B H 0.1067 0.5288 0.0963 0.053 Uiso 1 1 calc R . . H42C H 0.0248 0.4708 0.0651 0.053 Uiso 1 1 calc R . . C43 C 0.07896(3) 0.20056(3) 0.127813(12) 0.02512(11) Uani 1 1 d . A . H43A H 0.1524 0.2051 0.1402 0.030 Uiso 1 1 calc R . . H43B H 0.0332 0.2204 0.1489 0.030 Uiso 1 1 calc R . . C44 C 0.05614(4) 0.09238(3) 0.117206(13) 0.03220(12) Uani 1 1 d . . . H44A H -0.0194 0.0837 0.1100 0.048 Uiso 1 1 calc R A . H44B H 0.0788 0.0506 0.1407 0.048 Uiso 1 1 calc R . . H44C H 0.0943 0.0732 0.0941 0.048 Uiso 1 1 calc R . . C45 C -0.10539(3) 0.32625(4) -0.001557(14) 0.03595(13) Uani 1 1 d . A . H45A H -0.0688 0.3903 0.0038 0.043 Uiso 1 1 calc R . . H45B H -0.0967 0.3072 -0.0300 0.043 Uiso 1 1 calc R . . C46 C -0.22209(4) 0.34171(4) 0.002371(16) 0.04505(16) Uani 1 1 d . . . H46A H -0.2606 0.2808 -0.0056 0.068 Uiso 1 1 calc R A . H46B H -0.2483 0.3963 -0.0154 0.068 Uiso 1 1 calc R . . H46C H -0.2323 0.3579 0.0307 0.068 Uiso 1 1 calc R . . C47 C -0.10424(3) 0.14273(3) 0.021325(13) 0.03187(12) Uani 1 1 d . A . H47A H -0.0659 0.0961 0.0406 0.038 Uiso 1 1 calc R . . H47B H -0.1767 0.1482 0.0292 0.038 Uiso 1 1 calc R . . C48 C -0.11010(4) 0.09667(4) -0.020857(15) 0.04697(16) Uani 1 1 d . . . H48A H -0.1455 0.1426 -0.0407 0.070 Uiso 1 1 calc R A . H48B H -0.1496 0.0343 -0.0210 0.070 Uiso 1 1 calc R . . H48C H -0.0390 0.0833 -0.0281 0.070 Uiso 1 1 calc R . . C49 C 0.21923(4) 0.31292(4) -0.086881(13) 0.04000(14) Uani 1 1 d . A . H49A H 0.2640 0.3165 -0.1097 0.048 Uiso 1 1 calc R . . H49B H 0.1507 0.2851 -0.0978 0.048 Uiso 1 1 calc R . . C50 C 0.20124(4) 0.41859(4) -0.072047(16) 0.04694(16) Uani 1 1 d . . . H50A H 0.1559 0.4166 -0.0498 0.070 Uiso 1 1 calc R A . H50B H 0.1675 0.4582 -0.0945 0.070 Uiso 1 1 calc R . . H50C H 0.2688 0.4486 -0.0623 0.070 Uiso 1 1 calc R . . C51 C 0.26659(4) 0.13327(4) -0.072606(15) 0.04572(15) Uani 1 1 d . A . H51A H 0.3036 0.0877 -0.0525 0.055 Uiso 1 1 calc R . . H51B H 0.1923 0.1118 -0.0767 0.055 Uiso 1 1 calc R . . C52 C 0.31510(5) 0.12315(6) -0.113067(19) 0.0733(2) Uani 1 1 d . . . H52A H 0.2787 0.1675 -0.1333 0.110 Uiso 1 1 calc R A . H52B H 0.3081 0.0544 -0.1227 0.110 Uiso 1 1 calc R . . H52C H 0.3896 0.1410 -0.1091 0.110 Uiso 1 1 calc R . . C53 C 0.46121(3) 0.33887(3) 0.029441(13) 0.02917(12) Uani 1 1 d . A . H53A H 0.4776 0.3215 0.0585 0.035 Uiso 1 1 calc R . . H53B H 0.5286 0.3436 0.0172 0.035 Uiso 1 1 calc R . . C54 C 0.40915(4) 0.44007(3) 0.026941(15) 0.03800(13) Uani 1 1 d . . . H54A H 0.3958 0.4600 -0.0017 0.057 Uiso 1 1 calc R A . H54B H 0.4555 0.4888 0.0416 0.057 Uiso 1 1 calc R . . H54C H 0.3426 0.4369 0.0393 0.057 Uiso 1 1 calc R . . C55 C 0.44911(3) 0.15228(3) 0.019955(14) 0.03133(12) Uani 1 1 d . A . H55A H 0.4607 0.1482 0.0500 0.038 Uiso 1 1 calc R . . H55B H 0.3995 0.0987 0.0107 0.038 Uiso 1 1 calc R . . C56 C 0.55311(4) 0.13241(4) 0.00268(2) 0.0641(2) Uani 1 1 d . . . H56A H 0.5414 0.1271 -0.0270 0.096 Uiso 1 1 calc R A . H56B H 0.5831 0.0702 0.0140 0.096 Uiso 1 1 calc R . . H56C H 0.6017 0.1871 0.0100 0.096 Uiso 1 1 calc R . . Au1A Au 0.368864(1) 0.513949(1) 0.125391(1) 0.02731(1) Uani 0.97 1 d P A 1 Cl1A Cl 0.339728(15) 0.674989(9) 0.107024(5) 0.06257(5) Uani 0.97 1 d P A 1 P1A P 0.393988(8) 0.355375(7) 0.143016(3) 0.02025(3) Uani 0.97 1 d P A 1 Si1A Si 0.324917(8) 0.239356(8) 0.107785(3) 0.01839(3) Uani 0.97 1 d P A 1 C57A C 0.346443(13) 0.108506(12) 0.125390(6) 0.02002(8) Uani 0.97 1 d PGU A 1 C58A C 0.38784(2) 0.086983(16) 0.164912(6) 0.02439(8) Uani 0.97 1 d PGU A 1 H58A H 0.4026 0.1392 0.1840 0.029 Uiso 0.97 1 calc PR A 1 C59A C 0.40755(3) -0.010900(18) 0.176562(8) 0.02681(8) Uani 0.97 1 d PGU A 1 H59A H 0.4358 -0.0256 0.2036 0.032 Uiso 0.97 1 calc PR A 1 C60A C 0.38588(3) -0.087260(14) 0.148689(10) 0.02637(8) Uani 0.97 1 d PGU A 1 H60A H 0.3994 -0.1542 0.1567 0.032 Uiso 0.97 1 calc PR A 1 C61A C 0.34449(2) -0.065738(13) 0.109167(9) 0.02486(8) Uani 0.97 1 d PGU A 1 H61A H 0.3297 -0.1179 0.0901 0.030 Uiso 0.97 1 calc PR A 1 C62A C 0.324771(19) 0.032145(14) 0.097517(6) 0.02348(8) Uani 0.97 1 d PGU A 1 H62A H 0.2965 0.0469 0.0705 0.028 Uiso 0.97 1 calc PR A 1 Au1B Au 0.339729(2) 0.500917(1) 0.106291(2) 0.02731(1) Uani 0.03 1 d PD A 2 Cl1B Cl 0.385532(1) 0.663480(1) 0.113960(1) 0.06257(5) Uani 0.03 1 d PD A 2 P1B P 0.299218(1) 0.340744(1) 0.097996(1) 0.02025(3) Uani 0.03 1 d PD A 2 Si1B Si 0.39366(2) 0.267116(12) 0.143860(6) 0.01839(3) Uani 0.03 1 d PD A 2 C57B C 0.37798(14) 0.129104(14) 0.14038(9) 0.02002(8) Uani 0.03 1 d PGDU A 2 C58B C 0.4143(5) 0.0677(2) 0.17256(13) 0.02439(8) Uani 0.03 1 d PGU A 2 H58B H 0.4468 0.0957 0.1970 0.029 Uiso 0.03 1 calc PR A 2 C59B C 0.4032(7) -0.0346(2) 0.1689(2) 0.02681(8) Uani 0.03 1 d PGU A 2 H59B H 0.4281 -0.0765 0.1909 0.032 Uiso 0.03 1 calc PR A 2 C60B C 0.3557(7) -0.07554(8) 0.1331(3) 0.02637(8) Uani 0.03 1 d PGDU A 2 H60B H 0.3481 -0.1455 0.1306 0.032 Uiso 0.03 1 calc PR A 2 C61B C 0.3194(7) -0.0142(3) 0.1009(2) 0.02486(8) Uani 0.03 1 d PGU A 2 H61B H 0.2869 -0.0422 0.0764 0.030 Uiso 0.03 1 calc PR A 2 C62B C 0.3305(5) 0.0881(3) 0.10456(13) 0.02348(8) Uani 0.03 1 d PGU A 2 H62B H 0.3056 0.1301 0.0826 0.028 Uiso 0.03 1 calc PR A 2 C21A C 0.82884(3) 0.25766(1) 0.257454(8) 0.05244(9) Uani 0.566(1) 1 d PDU A 3 H21A H 0.8066 0.2237 0.2818 0.063 Uiso 0.566(1) 1 calc PR A 3 H21B H 0.8991 0.2319 0.2527 0.063 Uiso 0.566(1) 1 calc PR A 3 C22A C 0.83809(6) 0.368334(15) 0.26635(2) 0.0654(2) Uani 0.566(1) 1 d PDU A 3 H22A H 0.8880 0.3791 0.2904 0.098 Uiso 0.566(1) 1 calc PR A 3 H22B H 0.7692 0.3946 0.2715 0.098 Uiso 0.566(1) 1 calc PR A 3 H22C H 0.8630 0.4025 0.2429 0.098 Uiso 0.566(1) 1 calc PR A 3 C23A C 0.74545(2) 0.11480(1) 0.21783(2) 0.04657(8) Uani 0.566(1) 1 d PDU A 3 H23A H 0.7268 0.0892 0.2443 0.056 Uiso 0.566(1) 1 calc PR A 3 H23B H 0.6884 0.0957 0.1969 0.056 Uiso 0.566(1) 1 calc PR A 3 C24A C 0.84653(2) 0.06434(3) 0.20781(2) 0.0569(2) Uani 0.566(1) 1 d PDU A 3 H24A H 0.8362 -0.0077 0.2069 0.085 Uiso 0.566(1) 1 calc PR A 3 H24B H 0.9034 0.0808 0.2288 0.085 Uiso 0.566(1) 1 calc PR A 3 H24C H 0.8649 0.0876 0.1813 0.085 Uiso 0.566(1) 1 calc PR A 3 C21B C 0.83403(2) 0.28879(1) 0.24786(1) 0.05244(9) Uani 0.434(1) 1 d PDU A 4 H21C H 0.8462 0.2534 0.2742 0.063 Uiso 0.434(1) 1 calc PR A 4 H21D H 0.9008 0.2876 0.2350 0.063 Uiso 0.434(1) 1 calc PR A 4 C22B C 0.80729(5) 0.39633(2) 0.25648(2) 0.0654(2) Uani 0.434(1) 1 d PDU A 4 H22D H 0.8654 0.4267 0.2737 0.098 Uiso 0.434(1) 1 calc PR A 4 H22E H 0.7434 0.3987 0.2706 0.098 Uiso 0.434(1) 1 calc PR A 4 H22F H 0.7959 0.4329 0.2308 0.098 Uiso 0.434(1) 1 calc PR A 4 C23B C 0.77293(2) 0.11742(1) 0.22492(2) 0.04657(8) Uani 0.434(1) 1 d PDU A 4 H23C H 0.7604 0.0972 0.2529 0.056 Uiso 0.434(1) 1 calc PR A 4 H23D H 0.7224 0.0808 0.2058 0.056 Uiso 0.434(1) 1 calc PR A 4 C24B C 0.88394(2) 0.08662(4) 0.21715(2) 0.0569(2) Uani 0.434(1) 1 d PDU A 4 H24D H 0.8917 0.0147 0.2208 0.085 Uiso 0.434(1) 1 calc PR A 4 H24E H 0.9347 0.1209 0.2364 0.085 Uiso 0.434(1) 1 calc PR A 4 H24F H 0.8967 0.1044 0.1892 0.085 Uiso 0.434(1) 1 calc PR A 4 C27A C 0.61851(2) 0.19829(2) 0.128296(6) 0.0267(2) Uani 0.6954(6) 1 d PD A 5 H27A H 0.6144 0.1406 0.1466 0.032 Uiso 0.6954(6) 1 calc PR A 5 H27B H 0.5472 0.2100 0.1147 0.032 Uiso 0.6954(6) 1 calc PR A 5 C28A C 0.69080(2) 0.17167(3) 0.095864(7) 0.0363(2) Uani 0.6954(6) 1 d PD A 5 H28A H 0.6980 0.2290 0.0781 0.054 Uiso 0.6954(6) 1 calc PR A 5 H28B H 0.6610 0.1157 0.0796 0.054 Uiso 0.6954(6) 1 calc PR A 5 H28C H 0.7600 0.1531 0.1090 0.054 Uiso 0.6954(6) 1 calc PR A 5 C27B C 0.62572(8) 0.22394(1) 0.116618(7) 0.0267(2) Uani 0.3046(6) 1 d PD A 6 H27C H 0.5545 0.2398 0.1038 0.032 Uiso 0.3046(6) 1 calc PR A 6 H27D H 0.6765 0.2368 0.0964 0.032 Uiso 0.3046(6) 1 calc PR A 6 C28B C 0.63083(12) 0.11496(2) 0.12909(2) 0.0363(2) Uani 0.3046(6) 1 d PD A 6 H28D H 0.7043 0.0952 0.1352 0.054 Uiso 0.3046(6) 1 calc PR A 6 H28E H 0.5982 0.0741 0.1067 0.054 Uiso 0.3046(6) 1 calc PR A 6 H28F H 0.5932 0.1055 0.1533 0.054 Uiso 0.3046(6) 1 calc PR A 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 C1 0.01894(17) 0.01938(16) 0.02137(17) -0.00195(14) -0.00039(15) -0.00303(15) C2 0.02190(17) 0.01614(16) 0.02315(18) -0.00250(14) -0.00188(15) -0.00036(15) C3 0.02041(17) 0.02274(17) 0.02160(17) -0.00037(15) 0.00147(15) 0.00050(15) C4 0.02506(19) 0.0306(2) 0.01947(18) -0.00244(16) 0.00011(16) 0.00295(17) C5 0.02318(18) 0.02212(17) 0.01907(17) -0.00003(15) -0.00196(15) -0.00204(15) C6 0.02043(17) 0.01693(16) 0.02201(17) -0.00316(14) -0.00133(15) -0.00286(15) C7 0.02040(18) 0.0296(2) 0.02427(19) 0.00060(16) -0.00571(16) 0.00220(16) C8 0.01838(16) 0.0519(2) 0.02802(17) -0.00534(17) -0.00181(15) 0.00586(16) C9 0.02135(11) 0.07604(12) 0.03731(11) -0.00209(11) -0.00277(11) 0.01159(11) C10 0.01819(16) 0.0689(2) 0.03668(19) -0.00424(19) 0.00100(16) 0.00365(18) C11 0.01741(18) 0.0454(2) 0.0279(2) -0.00484(19) 0.00357(16) -0.00367(18) C12 0.01939(17) 0.02381(18) 0.02405(18) -0.00146(15) 0.00127(15) -0.00413(15) C13 0.02777(19) 0.02840(19) 0.02329(19) 0.00046(16) -0.00083(16) 0.00803(17) C14 0.0336(2) 0.0275(2) 0.0321(2) -0.00122(18) 0.00093(18) 0.00209(18) C15 0.02101(18) 0.02953(19) 0.02047(18) -0.00147(16) 0.00168(15) -0.00204(16) C16 0.02139(18) 0.0413(2) 0.0267(2) -0.00087(18) 0.00138(16) -0.00458(18) C17 0.0306(2) 0.02662(19) 0.01956(18) -0.00085(16) -0.00491(16) 0.00225(17) C18 0.0410(2) 0.0405(2) 0.02060(19) -0.00244(18) -0.00177(18) 0.0040(2) C19 0.0343(2) 0.02629(19) 0.0287(2) 0.00366(17) -0.00133(18) -0.00631(18) C20 0.0488(3) 0.0267(2) 0.0447(3) 0.01319(19) -0.0024(2) 0.0002(2) C25 0.0312(2) 0.0588(3) 0.0352(2) 0.0066(2) 0.01274(19) -0.0095(2) C26 0.0487(3) 0.0467(3) 0.0603(3) 0.0091(2) 0.0156(2) -0.0142(2) C29 0.02230(17) 0.01981(17) 0.02050(17) -0.00002(14) 0.00239(15) -0.00159(15) C30 0.01902(17) 0.01944(17) 0.02087(17) 0.00055(14) -0.00030(15) -0.00028(15) C31 0.02232(18) 0.02188(17) 0.02050(17) -0.00182(15) 0.00260(15) -0.00172(15) C32 0.02311(18) 0.02891(19) 0.02381(19) -0.00109(16) -0.00029(16) -0.00037(17) C33 0.02253(18) 0.0286(2) 0.02602(19) 0.00129(16) -0.00053(16) -0.00313(16) C34 0.02265(18) 0.02225(18) 0.02381(18) 0.00236(15) -0.00160(16) -0.00250(16) C35 0.0304(2) 0.03002(19) 0.01599(17) 0.00350(16) -0.00352(16) -0.00519(17) C36 0.0300(2) 0.02438(18) 0.02093(18) -0.00148(15) 0.00520(16) -0.00469(17) C37 0.0326(2) 0.0388(2) 0.02035(19) -0.00199(17) 0.00617(17) -0.00755(19) C38 0.0300(2) 0.0349(2) 0.01811(18) -0.00069(16) 0.00757(16) -0.00685(18) C39 0.02380(18) 0.02488(18) 0.02384(18) -0.00300(15) 0.00559(15) -0.00186(16) C40 0.02114(17) 0.02019(17) 0.02346(18) 0.00091(15) -0.00059(15) -0.00472(15) C41 0.02523(19) 0.02720(19) 0.0302(2) -0.00828(17) 0.00475(17) -0.00134(17) C42 0.0332(2) 0.0252(2) 0.0476(3) -0.0018(2) 0.0022(2) 0.00104(19) C43 0.02512(19) 0.0305(2) 0.01967(18) 0.00099(16) 0.00171(15) -0.00292(17) C44 0.0383(2) 0.0299(2) 0.0280(2) 0.00428(17) 0.00110(19) -0.00823(19) C45 0.0270(2) 0.0494(3) 0.0309(2) 0.0094(2) -0.00019(18) 0.0030(2) C46 0.0295(2) 0.0591(3) 0.0454(3) 0.0146(2) -0.0024(2) 0.0052(2) C47 0.0290(2) 0.0426(2) 0.0238(2) -0.00363(18) 0.00125(17) -0.01173(19) C48 0.0522(3) 0.0558(3) 0.0324(2) -0.0065(2) 0.0011(2) -0.0214(2) C49 0.0403(2) 0.0620(3) 0.01797(19) 0.0072(2) 0.00405(18) -0.0150(2) C50 0.0435(3) 0.0535(3) 0.0428(3) 0.0195(2) -0.0011(2) -0.0030(2) C51 0.0514(3) 0.0540(3) 0.0336(2) -0.0174(2) 0.0139(2) -0.0141(2) C52 0.0745(4) 0.0902(4) 0.0578(3) -0.0333(3) 0.0195(3) -0.0055(4) C53 0.02456(19) 0.0345(2) 0.0295(2) -0.00436(18) 0.00784(17) -0.00620(18) C54 0.0427(2) 0.0276(2) 0.0468(2) -0.0059(2) 0.0201(2) -0.0098(2) C55 0.0304(2) 0.0285(2) 0.0358(2) -0.00052(18) 0.00711(18) 0.00196(18) C56 0.0483(3) 0.0490(3) 0.1004(4) 0.0232(3) 0.0345(3) 0.0187(3) Au1A 0.04159(1) 0.01444(1) 0.02505(1) 0.00112(1) -0.00121(1) -0.00087(1) Cl1A 0.11578(13) 0.01495(5) 0.05351(8) 0.00541(5) -0.00955(8) 0.00489(7) P1A 0.02485(5) 0.01472(4) 0.02051(4) 0.00030(4) -0.00121(4) -0.00170(4) Si1A 0.01949(5) 0.01696(5) 0.01851(5) 0.00027(4) 0.00081(4) -0.00055(4) C57A 0.02125(13) 0.01304(12) 0.02618(14) 0.00056(12) 0.00441(12) 0.00104(12) C58A 0.02687(13) 0.01948(13) 0.02670(13) -0.00039(12) 0.00198(12) 0.00037(12) C59A 0.03023(13) 0.02275(13) 0.02719(13) 0.00322(12) 0.00140(12) -0.00031(12) C60A 0.02851(14) 0.01821(13) 0.03212(14) 0.00108(13) 0.00150(13) 0.00195(13) C61A 0.02831(14) 0.01605(13) 0.03009(14) -0.00177(12) 0.00221(13) -0.00401(12) C62A 0.02685(14) 0.01534(13) 0.02884(14) 0.00115(12) 0.00566(13) -0.00238(12) Au1B 0.04159(1) 0.01444(1) 0.02505(1) 0.00112(1) -0.00121(1) -0.00087(1) Cl1B 0.11578(13) 0.01495(5) 0.05351(8) 0.00541(5) -0.00955(8) 0.00489(7) P1B 0.02485(5) 0.01472(4) 0.02051(4) 0.00030(4) -0.00121(4) -0.00170(4) Si1B 0.01949(5) 0.01696(5) 0.01851(5) 0.00027(4) 0.00081(4) -0.00055(4) C57B 0.02125(13) 0.01304(12) 0.02618(14) 0.00056(12) 0.00441(12) 0.00104(12) C58B 0.02687(13) 0.01948(13) 0.02670(13) -0.00039(12) 0.00198(12) 0.00037(12) C59B 0.03023(13) 0.02275(13) 0.02719(13) 0.00322(12) 0.00140(12) -0.00031(12) C60B 0.02851(14) 0.01821(13) 0.03212(14) 0.00108(13) 0.00150(13) 0.00195(13) C61B 0.02831(14) 0.01605(13) 0.03009(14) -0.00177(12) 0.00221(13) -0.00401(12) C62B 0.02685(14) 0.01534(13) 0.02884(14) 0.00115(12) 0.00566(13) -0.00238(12) C21A 0.02526(14) 0.08602(15) 0.04454(15) -0.00039(15) -0.00425(14) 0.00746(14) C22A 0.0328(3) 0.0984(3) 0.0615(3) 0.0019(3) -0.0138(2) 0.0026(3) C23A 0.02040(14) 0.07933(15) 0.03843(14) 0.00271(14) -0.00517(14) 0.02362(14) C24A 0.0253(2) 0.0918(3) 0.0513(3) 0.0020(2) -0.0081(2) 0.0266(2) C21B 0.02526(14) 0.08602(15) 0.04454(15) -0.00039(15) -0.00425(14) 0.00746(14) C22B 0.0328(3) 0.0984(3) 0.0615(3) 0.0019(3) -0.0138(2) 0.0026(3) C23B 0.02040(14) 0.07933(15) 0.03843(14) 0.00271(14) -0.00517(14) 0.02362(14) C24B 0.0253(2) 0.0918(3) 0.0513(3) 0.0020(2) -0.0081(2) 0.0266(2) C27A 0.0214(2) 0.0412(3) 0.0183(3) 0.0037(2) 0.0061(2) 0.0008(2) C28A 0.0309(3) 0.0370(3) 0.0417(3) -0.0058(3) 0.0073(3) 0.0030(3) C27B 0.0214(2) 0.0412(3) 0.0183(3) 0.0037(2) 0.0061(2) 0.0008(2) C28B 0.0309(3) 0.0370(3) 0.0417(3) -0.0058(3) 0.0073(3) 0.0030(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 C1 C2 1.4201(5) . ? C1 C12 1.4283(5) . ? C1 P1A 1.8419(3) . ? C1 Si1B 1.8717(4) . ? C2 C6 1.3974(5) . ? C2 C3 1.5417(6) . ? C3 C15 1.5449(6) . ? C3 C13 1.5509(6) . ? C3 C4 1.5681(6) . ? C4 C5 1.5357(6) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.5206(6) . ? C5 C17 1.5457(6) . ? C5 C19 1.5468(6) . ? C6 C7 1.3793(6) . ? C7 C8 1.3813(6) . ? C7 H7 0.9500 . ? C8 C12 1.4007(6) . ? C8 C9 1.5234(5) . ? C9 C23B 1.5535(3) . ? C9 C21B 1.5545(3) . ? C9 C21A 1.5569(4) . ? C9 C10 1.5572(6) . ? C9 C23A 1.5592(3) . ? C10 C11 1.5477(6) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.5428(5) . ? C11 C25 1.5478(6) . ? C11 C27B 1.5547(3) . ? C11 C27A 1.5559(3) . ? C13 C14 1.5170(6) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.5344(6) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.5288(6) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.5197(7) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C25 C26 1.5213(8) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C29 C40 1.4191(5) . ? C29 C30 1.4331(5) . ? C29 P1B 1.8498(3) . ? C29 Si1A 1.8750(3) . ? C30 C34 1.4025(5) . ? C30 C31 1.5237(6) . ? C31 C43 1.5376(6) . ? C31 C41 1.5534(6) . ? C31 C32 1.5553(6) . ? C32 C33 1.5563(6) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.5145(6) . ? C33 C45 1.5484(6) . ? C33 C47 1.5636(6) . ? C34 C35 1.3865(6) . ? C35 C36 1.3766(6) . ? C35 H35 0.9500 . ? C36 C40 1.4008(6) . ? C36 C37 1.5154(6) . ? C37 C38 1.5436(6) . ? C37 C51 1.5509(7) . ? C37 C49 1.5529(7) . ? C38 C39 1.5506(6) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C53 1.5407(6) . ? C39 C40 1.5446(6) . ? C39 C55 1.5573(6) . ? C41 C42 1.5285(7) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C44 1.5208(6) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.5263(7) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.5192(7) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C50 1.5302(8) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C52 1.5320(9) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.5165(7) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.5218(8) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? Au1A P1A 2.2295(3) . ? Au1A Cl1A 2.2739(3) . ? P1A Si1A 2.0924(2) . ? Si1A C57A 1.8684 . ? C57A C58A 1.3900 . ? C57A C62A 1.3900 . ? C58A C59A 1.3900 . ? C58A H58A 0.9500 . ? C59A C60A 1.3900 . ? C59A H59A 0.9500 . ? C60A C61A 1.3900 . ? C60A H60A 0.9500 . ? C61A C62A 1.3900 . ? C61A H61A 0.9500 . ? C62A H62A 0.9500 . ? Au1B P1B 2.2302(3) . ? Au1B Cl1B 2.2752(3) . ? P1B Si1B 2.0935(3) . ? Si1B C57B 1.8727 . ? C57B C58B 1.3900 . ? C57B C62B 1.3900 . ? C58B C59B 1.3900 . ? C58B H58B 0.9500 . ? C59B C60B 1.3900 . ? C59B H59B 0.9500 . ? C60B C61B 1.3900 . ? C60B H60B 0.9500 . ? C61B C62B 1.3900 . ? C61B H61B 0.9500 . ? C62B H62B 0.9500 . ? C21A C22A 1.5222(4) . ? C21A H21A 0.9900 . ? C21A H21B 0.9900 . ? C22A H22A 0.9800 . ? C22A H22B 0.9800 . ? C22A H22C 0.9800 . ? C23A C24A 1.5260(4) . ? C23A H23A 0.9900 . ? C23A H23B 0.9900 . ? C24A H24A 0.9800 . ? C24A H24B 0.9800 . ? C24A H24C 0.9800 . ? C21B C22B 1.5221(4) . ? C21B H21C 0.9900 . ? C21B H21D 0.9900 . ? C22B H22D 0.9800 . ? C22B H22E 0.9800 . ? C22B H22F 0.9800 . ? C23B C24B 1.5258(4) . ? C23B H23C 0.9900 . ? C23B H23D 0.9900 . ? C24B H24D 0.9800 . ? C24B H24E 0.9800 . ? C24B H24F 0.9800 . ? C27A C28A 1.5237(4) . ? C27A H27A 0.9900 . ? C27A H27B 0.9900 . ? C28A H28A 0.9800 . ? C28A H28B 0.9800 . ? C28A H28C 0.9800 . ? C27B C28B 1.5246(4) . ? C27B H27C 0.9900 . ? C27B H27D 0.9900 . ? C28B H28D 0.9800 . ? C28B H28E 0.9800 . ? C28B H28F 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 C2 C1 C12 117.98(3) . . ? C2 C1 P1A 121.13(3) . . ? C12 C1 P1A 120.84(2) . . ? C2 C1 Si1B 119.16(3) . . ? C12 C1 Si1B 110.82(2) . . ? P1A C1 Si1B 37.352(10) . . ? C6 C2 C1 119.72(3) . . ? C6 C2 C3 109.81(3) . . ? C1 C2 C3 130.47(3) . . ? C2 C3 C15 110.69(3) . . ? C2 C3 C13 114.05(3) . . ? C15 C3 C13 109.41(3) . . ? C2 C3 C4 102.25(3) . . ? C15 C3 C4 110.88(3) . . ? C13 C3 C4 109.39(3) . . ? C5 C4 C3 108.59(3) . . ? C5 C4 H4A 110.0 . . ? C3 C4 H4A 110.0 . . ? C5 C4 H4B 110.0 . . ? C3 C4 H4B 110.0 . . ? H4A C4 H4B 108.4 . . ? C6 C5 C4 101.60(3) . . ? C6 C5 C17 110.87(3) . . ? C4 C5 C17 111.31(3) . . ? C6 C5 C19 110.69(3) . . ? C4 C5 C19 110.26(3) . . ? C17 C5 C19 111.69(3) . . ? C7 C6 C2 121.71(4) . . ? C7 C6 C5 125.16(3) . . ? C2 C6 C5 113.13(3) . . ? C6 C7 C8 119.22(4) . . ? C6 C7 H7 120.4 . . ? C8 C7 H7 120.4 . . ? C7 C8 C12 121.45(4) . . ? C7 C8 C9 125.07(4) . . ? C12 C8 C9 113.32(4) . . ? C8 C9 C23B 114.71(2) . . ? C8 C9 C21B 113.24(2) . . ? C23B C9 C21B 108.99(2) . . ? C8 C9 C21A 112.43(2) . . ? C23B C9 C21A 92.96(2) . . ? C21B C9 C21A 19.744(13) . . ? C8 C9 C10 100.83(3) . . ? C23B C9 C10 115.73(3) . . ? C21B C9 C10 102.64(3) . . ? C21A C9 C10 121.09(2) . . ? C8 C9 C23A 103.86(2) . . ? C23B C9 C23A 14.942(17) . . ? C21B C9 C23A 123.828(19) . . ? C21A C9 C23A 107.127(19) . . ? C10 C9 C23A 110.20(3) . . ? C11 C10 C9 109.07(3) . . ? C11 C10 H10A 109.9 . . ? C9 C10 H10A 109.9 . . ? C11 C10 H10B 109.9 . . ? C9 C10 H10B 109.9 . . ? H10A C10 H10B 108.3 . . ? C12 C11 C10 102.50(3) . . ? C12 C11 C25 112.35(3) . . ? C10 C11 C25 109.77(3) . . ? C12 C11 C27B 120.89(4) . . ? C10 C11 C27B 114.98(4) . . ? C25 C11 C27B 96.38(2) . . ? C12 C11 C27A 105.94(2) . . ? C10 C11 C27A 110.15(3) . . ? C25 C11 C27A 115.32(2) . . ? C27B C11 C27A 19.706(15) . . ? C8 C12 C1 119.62(4) . . ? C8 C12 C11 109.82(3) . . ? C1 C12 C11 130.55(3) . . ? C14 C13 C3 115.00(3) . . ? C14 C13 H13A 108.5 . . ? C3 C13 H13A 108.5 . . ? C14 C13 H13B 108.5 . . ? C3 C13 H13B 108.5 . . ? H13A C13 H13B 107.5 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C3 115.81(4) . . ? C16 C15 H15A 108.3 . . ? C3 C15 H15A 108.3 . . ? C16 C15 H15B 108.3 . . ? C3 C15 H15B 108.3 . . ? H15A C15 H15B 107.4 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 C5 113.83(4) . . ? C18 C17 H17A 108.8 . . ? C5 C17 H17A 108.8 . . ? C18 C17 H17B 108.8 . . ? C5 C17 H17B 108.8 . . ? H17A C17 H17B 107.7 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C5 116.29(4) . . ? C20 C19 H19A 108.2 . . ? C5 C19 H19A 108.2 . . ? C20 C19 H19B 108.2 . . ? C5 C19 H19B 108.2 . . ? H19A C19 H19B 107.4 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C26 C25 C11 116.28(4) . . ? C26 C25 H25A 108.2 . . ? C11 C25 H25A 108.2 . . ? C26 C25 H25B 108.2 . . ? C11 C25 H25B 108.2 . . ? H25A C25 H25B 107.4 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C40 C29 C30 116.33(3) . . ? C40 C29 P1B 120.65(3) . . ? C30 C29 P1B 109.31(2) . . ? C40 C29 Si1A 123.60(3) . . ? C30 C29 Si1A 119.29(2) . . ? P1B C29 Si1A 45.301(9) . . ? C34 C30 C29 121.05(3) . . ? C34 C30 C31 110.56(3) . . ? C29 C30 C31 128.16(3) . . ? C30 C31 C43 113.82(3) . . ? C30 C31 C41 111.49(3) . . ? C43 C31 C41 107.60(3) . . ? C30 C31 C32 103.64(3) . . ? C43 C31 C32 111.19(3) . . ? C41 C31 C32 109.03(3) . . ? C31 C32 C33 109.59(3) . . ? C31 C32 H32A 109.8 . . ? C33 C32 H32A 109.8 . . ? C31 C32 H32B 109.8 . . ? C33 C32 H32B 109.8 . . ? H32A C32 H32B 108.2 . . ? C34 C33 C45 109.55(4) . . ? C34 C33 C32 102.28(3) . . ? C45 C33 C32 111.94(4) . . ? C34 C33 C47 111.98(3) . . ? C45 C33 C47 112.34(3) . . ? C32 C33 C47 108.35(3) . . ? C35 C34 C30 120.62(4) . . ? C35 C34 C33 125.82(4) . . ? C30 C34 C33 113.43(4) . . ? C36 C35 C34 119.42(4) . . ? C36 C35 H35 120.3 . . ? C34 C35 H35 120.3 . . ? C35 C36 C40 121.47(4) . . ? C35 C36 C37 124.74(4) . . ? C40 C36 C37 113.76(4) . . ? C36 C37 C38 102.19(3) . . ? C36 C37 C51 109.00(4) . . ? C38 C37 C51 112.04(4) . . ? C36 C37 C49 111.35(4) . . ? C38 C37 C49 112.98(4) . . ? C51 C37 C49 109.10(4) . . ? C37 C38 C39 108.25(3) . . ? C37 C38 H38A 110.0 . . ? C39 C38 H38A 110.0 . . ? C37 C38 H38B 110.0 . . ? C39 C38 H38B 110.0 . . ? H38A C38 H38B 108.4 . . ? C53 C39 C40 113.39(3) . . ? C53 C39 C38 110.16(3) . . ? C40 C39 C38 103.39(3) . . ? C53 C39 C55 109.91(3) . . ? C40 C39 C55 108.17(3) . . ? C38 C39 C55 111.69(3) . . ? C36 C40 C29 120.92(4) . . ? C36 C40 C39 108.67(4) . . ? C29 C40 C39 130.42(3) . . ? C42 C41 C31 115.85(4) . . ? C42 C41 H41A 108.3 . . ? C31 C41 H41A 108.3 . . ? C42 C41 H41B 108.3 . . ? C31 C41 H41B 108.3 . . ? H41A C41 H41B 107.4 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C44 C43 C31 117.61(3) . . ? C44 C43 H43A 107.9 . . ? C31 C43 H43A 107.9 . . ? C44 C43 H43B 107.9 . . ? C31 C43 H43B 107.9 . . ? H43A C43 H43B 107.2 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 C33 115.29(4) . . ? C46 C45 H45A 108.5 . . ? C33 C45 H45A 108.5 . . ? C46 C45 H45B 108.5 . . ? C33 C45 H45B 108.5 . . ? H45A C45 H45B 107.5 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C48 C47 C33 117.54(4) . . ? C48 C47 H47A 107.9 . . ? C33 C47 H47A 107.9 . . ? C48 C47 H47B 107.9 . . ? C33 C47 H47B 107.9 . . ? H47A C47 H47B 107.2 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C50 C49 C37 116.04(4) . . ? C50 C49 H49A 108.3 . . ? C37 C49 H49A 108.3 . . ? C50 C49 H49B 108.3 . . ? C37 C49 H49B 108.3 . . ? H49A C49 H49B 107.4 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C52 C51 C37 114.49(5) . . ? C52 C51 H51A 108.6 . . ? C37 C51 H51A 108.6 . . ? C52 C51 H51B 108.6 . . ? C37 C51 H51B 108.6 . . ? H51A C51 H51B 107.6 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 C39 115.42(4) . . ? C54 C53 H53A 108.4 . . ? C39 C53 H53A 108.4 . . ? C54 C53 H53B 108.4 . . ? C39 C53 H53B 108.4 . . ? H53A C53 H53B 107.5 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C56 C55 C39 115.93(4) . . ? C56 C55 H55A 108.3 . . ? C39 C55 H55A 108.3 . . ? C56 C55 H55B 108.3 . . ? C39 C55 H55B 108.3 . . ? H55A C55 H55B 107.4 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? P1A Au1A Cl1A 178.828(6) . . ? C1 P1A Si1A 115.215(13) . . ? C1 P1A Au1A 122.852(11) . . ? Si1A P1A Au1A 121.901(9) . . ? C57A Si1A C29 115.452(11) . . ? C57A Si1A P1A 119.374(11) . . ? C29 Si1A P1A 125.171(11) . . ? C58A C57A C62A 120.0 . . ? C58A C57A Si1A 121.3 . . ? C62A C57A Si1A 118.6 . . ? C57A C58A C59A 120.0 . . ? C57A C58A H58A 120.0 . . ? C59A C58A H58A 120.0 . . ? C60A C59A C58A 120.0 . . ? C60A C59A H59A 120.0 . . ? C58A C59A H59A 120.0 . . ? C61A C60A C59A 120.0 . . ? C61A C60A H60A 120.0 . . ? C59A C60A H60A 120.0 . . ? C60A C61A C62A 120.0 . . ? C60A C61A H61A 120.0 . . ? C62A C61A H61A 120.0 . . ? C61A C62A C57A 120.0 . . ? C61A C62A H62A 120.0 . . ? C57A C62A H62A 120.0 . . ? P1B Au1B Cl1B 178.332(3) . . ? C29 P1B Si1B 112.233(12) . . ? C29 P1B Au1B 139.921(9) . . ? Si1B P1B Au1B 104.989(8) . . ? C1 Si1B C57B 116.92(8) . . ? C1 Si1B P1B 130.379(15) . . ? C57B Si1B P1B 112.04(8) . . ? C58B C57B C62B 120.0 . . ? C58B C57B Si1B 121.18(19) . . ? C62B C57B Si1B 118.81(19) . . ? 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 C61B 120.0 . . ? C59B C60B H60B 120.0 . . ? C61B C60B H60B 120.0 . . ? C60B C61B C62B 120.0 . . ? C60B C61B H61B 120.0 . . ? C62B C61B H61B 120.0 . . ? C61B C62B C57B 120.0 . . ? C61B C62B H62B 120.0 . . ? C57B C62B H62B 120.0 . . ? C22A C21A C9 114.63(3) . . ? C22A C21A H21A 108.6 . . ? C9 C21A H21A 108.6 . . ? C22A C21A H21B 108.6 . . ? C9 C21A H21B 108.6 . . ? H21A C21A H21B 107.6 . . ? C21A C22A H22A 109.5 . . ? C21A C22A H22B 109.5 . . ? H22A C22A H22B 109.5 . . ? C21A C22A H22C 109.5 . . ? H22A C22A H22C 109.5 . . ? H22B C22A H22C 109.5 . . ? C24A C23A C9 115.09(2) . . ? C24A C23A H23A 108.5 . . ? C9 C23A H23A 108.5 . . ? C24A C23A H23B 108.5 . . ? C9 C23A H23B 108.5 . . ? H23A C23A H23B 107.5 . . ? C23A C24A H24A 109.5 . . ? C23A C24A H24B 109.5 . . ? H24A C24A H24B 109.5 . . ? C23A C24A H24C 109.5 . . ? H24A C24A H24C 109.5 . . ? H24B C24A H24C 109.5 . . ? C22B C21B C9 115.98(3) . . ? C22B C21B H21C 108.3 . . ? C9 C21B H21C 108.3 . . ? C22B C21B H21D 108.3 . . ? C9 C21B H21D 108.3 . . ? H21C C21B H21D 107.4 . . ? C21B C22B H22D 109.5 . . ? C21B C22B H22E 109.5 . . ? H22D C22B H22E 109.5 . . ? C21B C22B H22F 109.5 . . ? H22D C22B H22F 109.5 . . ? H22E C22B H22F 109.5 . . ? C24B C23B C9 114.60(3) . . ? C24B C23B H23C 108.6 . . ? C9 C23B H23C 108.6 . . ? C24B C23B H23D 108.6 . . ? C9 C23B H23D 108.6 . . ? H23C C23B H23D 107.6 . . ? C23B C24B H24D 109.5 . . ? C23B C24B H24E 109.5 . . ? H24D C24B H24E 109.5 . . ? C23B C24B H24F 109.5 . . ? H24D C24B H24F 109.5 . . ? H24E C24B H24F 109.5 . . ? C28A C27A C11 115.35(2) . . ? C28A C27A H27A 108.4 . . ? C11 C27A H27A 108.4 . . ? C28A C27A H27B 108.4 . . ? C11 C27A H27B 108.4 . . ? H27A C27A H27B 107.5 . . ? C27A C28A H28A 109.5 . . ? C27A C28A H28B 109.5 . . ? H28A C28A H28B 109.5 . . ? C27A C28A H28C 109.5 . . ? H28A C28A H28C 109.5 . . ? H28B C28A H28C 109.5 . . ? C28B C27B C11 109.89(3) . . ? C28B C27B H27C 109.7 . . ? C11 C27B H27C 109.7 . . ? C28B C27B H27D 109.7 . . ? C11 C27B H27D 109.7 . . ? H27C C27B H27D 108.2 . . ? C27B C28B H28D 109.5 . . ? C27B C28B H28E 109.5 . . ? H28D C28B H28E 109.5 . . ? C27B C28B H28F 109.5 . . ? H28D C28B H28F 109.5 . . ? H28E C28B H28F 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 C12 C1 C2 C6 -6.17(5) . . . . ? P1A C1 C2 C6 176.47(3) . . . . ? Si1B C1 C2 C6 133.06(3) . . . . ? C12 C1 C2 C3 173.60(4) . . . . ? P1A C1 C2 C3 -3.77(5) . . . . ? Si1B C1 C2 C3 -47.18(5) . . . . ? C6 C2 C3 C15 -109.19(4) . . . . ? C1 C2 C3 C15 71.03(5) . . . . ? C6 C2 C3 C13 126.93(3) . . . . ? C1 C2 C3 C13 -52.85(5) . . . . ? C6 C2 C3 C4 8.97(4) . . . . ? C1 C2 C3 C4 -170.81(4) . . . . ? C2 C3 C4 C5 -19.21(4) . . . . ? C15 C3 C4 C5 98.81(4) . . . . ? C13 C3 C4 C5 -140.45(3) . . . . ? C3 C4 C5 C6 21.47(4) . . . . ? C3 C4 C5 C17 139.53(3) . . . . ? C3 C4 C5 C19 -95.94(4) . . . . ? C1 C2 C6 C7 3.70(6) . . . . ? C3 C2 C6 C7 -176.10(4) . . . . ? C1 C2 C6 C5 -175.51(3) . . . . ? C3 C2 C6 C5 4.68(4) . . . . ? C4 C5 C6 C7 164.45(4) . . . . ? C17 C5 C6 C7 46.07(5) . . . . ? C19 C5 C6 C7 -78.46(5) . . . . ? C4 C5 C6 C2 -16.36(4) . . . . ? C17 C5 C6 C2 -134.75(4) . . . . ? C19 C5 C6 C2 100.73(4) . . . . ? C2 C6 C7 C8 1.24(6) . . . . ? C5 C6 C7 C8 -179.64(4) . . . . ? C6 C7 C8 C12 -3.59(7) . . . . ? C6 C7 C8 C9 -178.69(4) . . . . ? C7 C8 C9 C23B 65.19(5) . . . . ? C12 C8 C9 C23B -110.26(4) . . . . ? C7 C8 C9 C21B -60.80(5) . . . . ? C12 C8 C9 C21B 123.75(4) . . . . ? C7 C8 C9 C21A -39.37(5) . . . . ? C12 C8 C9 C21A 145.18(3) . . . . ? C7 C8 C9 C10 -169.74(5) . . . . ? C12 C8 C9 C10 14.81(4) . . . . ? C7 C8 C9 C23A 76.10(5) . . . . ? C12 C8 C9 C23A -99.35(4) . . . . ? C8 C9 C10 C11 -20.95(4) . . . . ? C23B C9 C10 C11 103.43(3) . . . . ? C21B C9 C10 C11 -138.00(3) . . . . ? C21A C9 C10 C11 -145.63(3) . . . . ? C23A C9 C10 C11 88.34(3) . . . . ? C9 C10 C11 C12 19.64(4) . . . . ? C9 C10 C11 C25 139.22(3) . . . . ? C9 C10 C11 C27B -113.47(4) . . . . ? C9 C10 C11 C27A -92.75(3) . . . . ? C7 C8 C12 C1 0.95(7) . . . . ? C9 C8 C12 C1 176.59(3) . . . . ? C7 C8 C12 C11 -178.71(4) . . . . ? C9 C8 C12 C11 -3.07(5) . . . . ? C2 C1 C12 C8 3.91(5) . . . . ? P1A C1 C12 C8 -178.72(3) . . . . ? Si1B C1 C12 C8 -138.49(4) . . . . ? C2 C1 C12 C11 -176.51(3) . . . . ? P1A C1 C12 C11 0.86(5) . . . . ? Si1B C1 C12 C11 41.09(5) . . . . ? C10 C11 C12 C8 -10.28(4) . . . . ? C25 C11 C12 C8 -128.03(4) . . . . ? C27B C11 C12 C8 119.26(4) . . . . ? C27A C11 C12 C8 105.21(3) . . . . ? C10 C11 C12 C1 170.11(4) . . . . ? C25 C11 C12 C1 52.35(5) . . . . ? C27B C11 C12 C1 -60.35(5) . . . . ? C27A C11 C12 C1 -74.41(4) . . . . ? C2 C3 C13 C14 -43.30(5) . . . . ? C15 C3 C13 C14 -167.87(4) . . . . ? C4 C3 C13 C14 70.49(4) . . . . ? C2 C3 C15 C16 177.30(3) . . . . ? C13 C3 C15 C16 -56.20(5) . . . . ? C4 C3 C15 C16 64.54(4) . . . . ? C6 C5 C17 C18 178.10(3) . . . . ? C4 C5 C17 C18 65.78(5) . . . . ? C19 C5 C17 C18 -57.94(5) . . . . ? C6 C5 C19 C20 64.79(5) . . . . ? C4 C5 C19 C20 176.42(4) . . . . ? C17 C5 C19 C20 -59.26(5) . . . . ? C12 C11 C25 C26 45.91(5) . . . . ? C10 C11 C25 C26 -67.45(5) . . . . ? C27B C11 C25 C26 173.11(5) . . . . ? C27A C11 C25 C26 167.45(4) . . . . ? C40 C29 C30 C34 5.30(5) . . . . ? P1B C29 C30 C34 146.20(3) . . . . ? Si1A C29 C30 C34 -164.95(3) . . . . ? C40 C29 C30 C31 -168.66(3) . . . . ? P1B C29 C30 C31 -27.75(4) . . . . ? Si1A C29 C30 C31 21.10(5) . . . . ? C34 C30 C31 C43 120.67(4) . . . . ? C29 C30 C31 C43 -64.86(5) . . . . ? C34 C30 C31 C41 -117.39(4) . . . . ? C29 C30 C31 C41 57.08(5) . . . . ? C34 C30 C31 C32 -0.24(4) . . . . ? C29 C30 C31 C32 174.22(3) . . . . ? C30 C31 C32 C33 4.55(4) . . . . ? C43 C31 C32 C33 -118.13(4) . . . . ? C41 C31 C32 C33 123.40(4) . . . . ? C31 C32 C33 C34 -6.76(4) . . . . ? C31 C32 C33 C45 -123.94(4) . . . . ? C31 C32 C33 C47 111.64(4) . . . . ? C29 C30 C34 C35 -3.17(6) . . . . ? C31 C30 C34 C35 171.75(4) . . . . ? C29 C30 C34 C33 -179.30(3) . . . . ? C31 C30 C34 C33 -4.38(5) . . . . ? C45 C33 C34 C35 -50.13(5) . . . . ? C32 C33 C34 C35 -169.02(4) . . . . ? C47 C33 C34 C35 75.19(5) . . . . ? C45 C33 C34 C30 125.76(4) . . . . ? C32 C33 C34 C30 6.88(4) . . . . ? C47 C33 C34 C30 -108.92(4) . . . . ? C30 C34 C35 C36 -0.67(6) . . . . ? C33 C34 C35 C36 174.95(4) . . . . ? C34 C35 C36 C40 2.15(6) . . . . ? C34 C35 C36 C37 -175.87(4) . . . . ? C35 C36 C37 C38 167.99(4) . . . . ? C40 C36 C37 C38 -10.17(5) . . . . ? C35 C36 C37 C51 -73.30(5) . . . . ? C40 C36 C37 C51 108.54(4) . . . . ? C35 C36 C37 C49 47.10(6) . . . . ? C40 C36 C37 C49 -131.06(4) . . . . ? C36 C37 C38 C39 18.02(4) . . . . ? C51 C37 C38 C39 -98.51(4) . . . . ? C49 C37 C38 C39 137.77(4) . . . . ? C37 C38 C39 C53 -140.75(4) . . . . ? C37 C38 C39 C40 -19.28(4) . . . . ? C37 C38 C39 C55 96.81(4) . . . . ? C35 C36 C40 C29 0.21(6) . . . . ? C37 C36 C40 C29 178.44(3) . . . . ? C35 C36 C40 C39 179.97(4) . . . . ? C37 C36 C40 C39 -1.80(5) . . . . ? C30 C29 C40 C36 -3.84(5) . . . . ? P1B C29 C40 C36 -140.06(3) . . . . ? Si1A C29 C40 C36 165.94(3) . . . . ? C30 C29 C40 C39 176.46(4) . . . . ? P1B C29 C40 C39 40.23(5) . . . . ? Si1A C29 C40 C39 -13.76(5) . . . . ? C53 C39 C40 C36 132.22(4) . . . . ? C38 C39 C40 C36 12.95(4) . . . . ? C55 C39 C40 C36 -105.61(4) . . . . ? C53 C39 C40 C29 -48.05(5) . . . . ? C38 C39 C40 C29 -167.32(4) . . . . ? C55 C39 C40 C29 74.12(5) . . . . ? C30 C31 C41 C42 47.79(5) . . . . ? C43 C31 C41 C42 173.26(4) . . . . ? C32 C31 C41 C42 -66.04(5) . . . . ? C30 C31 C43 C44 -57.14(5) . . . . ? C41 C31 C43 C44 178.79(4) . . . . ? C32 C31 C43 C44 59.46(5) . . . . ? C34 C33 C45 C46 -177.19(4) . . . . ? C32 C33 C45 C46 -64.47(5) . . . . ? C47 C33 C45 C46 57.70(5) . . . . ? C34 C33 C47 C48 -65.75(5) . . . . ? C45 C33 C47 C48 58.02(5) . . . . ? C32 C33 C47 C48 -177.80(4) . . . . ? C36 C37 C49 C50 50.50(5) . . . . ? C38 C37 C49 C50 -63.83(5) . . . . ? C51 C37 C49 C50 170.85(4) . . . . ? C36 C37 C51 C52 176.57(4) . . . . ? C38 C37 C51 C52 -71.08(5) . . . . ? C49 C37 C51 C52 54.79(6) . . . . ? C40 C39 C53 C54 -48.41(5) . . . . ? C38 C39 C53 C54 66.90(5) . . . . ? C55 C39 C53 C54 -169.61(4) . . . . ? C53 C39 C55 C56 -69.06(5) . . . . ? C40 C39 C55 C56 166.67(4) . . . . ? C38 C39 C55 C56 53.53(5) . . . . ? C2 C1 P1A Si1A -95.95(3) . . . . ? C12 C1 P1A Si1A 86.76(3) . . . . ? Si1B C1 P1A Si1A 2.504(16) . . . . ? C2 C1 P1A Au1A 82.04(3) . . . . ? C12 C1 P1A Au1A -95.25(3) . . . . ? Si1B C1 P1A Au1A -179.512(18) . . . . ? Cl1A Au1A P1A C1 -137.3(2) . . . . ? Cl1A Au1A P1A Si1A 40.6(3) . . . . ? C40 C29 Si1A C57A -85.81(3) . . . . ? C30 C29 Si1A C57A 83.68(3) . . . . ? P1B C29 Si1A C57A 172.432(11) . . . . ? C40 C29 Si1A P1A 93.45(3) . . . . ? C30 C29 Si1A P1A -97.06(2) . . . . ? P1B C29 Si1A P1A -8.307(12) . . . . ? C1 P1A Si1A C57A -0.163(15) . . . . ? Au1A P1A Si1A C57A -178.168(8) . . . . ? C1 P1A Si1A C29 -179.397(16) . . . . ? Au1A P1A Si1A C29 2.598(16) . . . . ? C29 Si1A C57A C58A -166.862(16) . . . . ? P1A Si1A C57A C58A 13.831(15) . . . . ? C29 Si1A C57A C62A 16.121(17) . . . . ? P1A Si1A C57A C62A -163.186(10) . . . . ? C62A C57A C58A C59A 0.0 . . . . ? Si1A C57A C58A C59A -177.0 . . . . ? C57A C58A C59A C60A 0.0 . . . . ? C58A C59A C60A C61A 0.0 . . . . ? C59A C60A C61A C62A 0.0 . . . . ? C60A C61A C62A C57A 0.0 . . . . ? C58A C57A C62A C61A 0.0 . . . . ? Si1A C57A C62A C61A 177.1 . . . . ? C40 C29 P1B Si1B -104.60(3) . . . . ? C30 C29 P1B Si1B 116.47(2) . . . . ? Si1A C29 P1B Si1B 3.975(13) . . . . ? C40 C29 P1B Au1B 52.29(3) . . . . ? C30 C29 P1B Au1B -86.64(2) . . . . ? Si1A C29 P1B Au1B 160.863(10) . . . . ? Cl1B Au1B P1B C29 -83.08(14) . . . . ? Cl1B Au1B P1B Si1B 74.83(14) . . . . ? C2 C1 Si1B C57B -73.13(9) . . . . ? C12 C1 Si1B C57B 68.77(9) . . . . ? P1A C1 Si1B C57B -177.29(8) . . . . ? C2 C1 Si1B P1B 96.67(3) . . . . ? C12 C1 Si1B P1B -121.43(3) . . . . ? P1A C1 Si1B P1B -7.494(13) . . . . ? C29 P1B Si1B C1 178.24(2) . . . . ? Au1B P1B Si1B C1 13.41(2) . . . . ? C29 P1B Si1B C57B -11.57(8) . . . . ? Au1B P1B Si1B C57B -176.41(8) . . . . ? C1 Si1B C57B C58B 6.3(3) . . . . ? P1B Si1B C57B C58B -165.3(3) . . . . ? C1 Si1B C57B C62B -172.7(3) . . . . ? P1B Si1B C57B C62B 15.7(3) . . . . ? C62B C57B C58B C59B 0.0 . . . . ? Si1B C57B C58B C59B -179.0(2) . . . . ? C57B C58B C59B C60B 0.0 . . . . ? C58B C59B C60B C61B 0.0 . . . . ? C59B C60B C61B C62B 0.0 . . . . ? C60B C61B C62B C57B 0.0 . . . . ? C58B C57B C62B C61B 0.0 . . . . ? Si1B C57B C62B C61B 179.0(2) . . . . ? C8 C9 C21A C22A -62.41(4) . . . . ? C23B C9 C21A C22A 179.28(4) . . . . ? C21B C9 C21A C22A 34.13(5) . . . . ? C10 C9 C21A C22A 56.68(5) . . . . ? C23A C9 C21A C22A -175.89(4) . . . . ? C8 C9 C23A C24A 174.26(4) . . . . ? C23B C9 C23A C24A -47.55(9) . . . . ? C21B C9 C23A C24A -54.84(5) . . . . ? C21A C9 C23A C24A -66.58(4) . . . . ? C10 C9 C23A C24A 66.98(4) . . . . ? C8 C9 C21B C22B -34.16(4) . . . . ? C23B C9 C21B C22B -163.14(4) . . . . ? C21A C9 C21B C22B -126.02(6) . . . . ? C10 C9 C21B C22B 73.65(4) . . . . ? C23A C9 C21B C22B -161.16(4) . . . . ? C8 C9 C23B C24B 177.28(4) . . . . ? C21B C9 C23B C24B -54.56(5) . . . . ? C21A C9 C23B C24B -66.34(5) . . . . ? C10 C9 C23B C24B 60.45(5) . . . . ? C23A C9 C23B C24B 131.84(13) . . . . ? C12 C11 C27A C28A -169.64(2) . . . . ? C10 C11 C27A C28A -59.49(3) . . . . ? C25 C11 C27A C28A 65.42(4) . . . . ? C27B C11 C27A C28A 48.53(11) . . . . ? C12 C11 C27B C28B -63.59(9) . . . . ? C10 C11 C27B C28B 60.25(9) . . . . ? C25 C11 C27B C28B 175.55(8) . . . . ? C27A C11 C27B C28B -19.77(8) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 2.235 _refine_diff_density_min -1.721 _refine_diff_density_rms 0.120 #============================================================ # End of CIF #============================================================ data_4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C108 H158 Au P2 Si2, C24 B F20, 2(C H2 Cl2)' _chemical_formula_sum 'C134 H162 Au B Cl4 F20 P2 Si2' _chemical_formula_weight 2620.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 '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' 'Si' 'Si' 0.0817 0.0704 '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' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 26.492(5) _cell_length_b 18.531(3) _cell_length_c 27.352(5) _cell_angle_alpha 90 _cell_angle_beta 111.718(2) _cell_angle_gamma 90 _cell_volume 12474(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _cell_measurement_reflns_used 15991 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.395 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5424 _exptl_absorpt_coefficient_mu 1.389 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.752 _exptl_absorpt_correction_T_max 0.895 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method '\w-scan' _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 50517 _diffrn_reflns_av_R_equivalents 0.0515 _diffrn_reflns_av_sigmaI/netI 0.0561 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 27.53 _reflns_number_total 14209 _reflns_number_gt 12038 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'CrystalClear' _computing_cell_refinement 'CrystalClear' _computing_data_reduction 'CrystalClear' _computing_structure_solution 'SIR-2004' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows' _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^)+(0.0727P)^2^+40.1514P] 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 14209 _refine_ls_number_parameters 811 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0756 _refine_ls_R_factor_gt 0.0626 _refine_ls_wR_factor_ref 0.1608 _refine_ls_wR_factor_gt 0.1511 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_restrained_S_all 1.096 _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 0.5000 0.178981(13) 0.2500 0.03340(9) Uani 1 2 d S . . P1 P 0.52014(5) 0.18099(6) 0.33860(5) 0.0320(3) Uani 1 1 d . . . Si1 Si 0.59500(5) 0.13917(6) 0.38752(5) 0.0282(3) Uani 1 1 d . . . C1 C 0.64659(16) 0.1090(2) 0.36015(17) 0.0278(9) Uani 1 1 d . . . C2 C 0.68556(17) 0.1577(2) 0.35434(17) 0.0303(9) Uani 1 1 d . . . C3 C 0.68807(18) 0.2398(2) 0.36035(18) 0.0318(9) Uani 1 1 d . . . C4 C 0.7441(2) 0.2594(3) 0.3580(2) 0.0396(11) Uani 1 1 d . . . H4A H 0.7398 0.2997 0.3331 0.048 Uiso 1 1 calc R . . H4B H 0.7692 0.2751 0.3932 0.048 Uiso 1 1 calc R . . C5 C 0.76781(18) 0.1928(3) 0.34002(19) 0.0348(10) Uani 1 1 d . . . C6 C 0.72900(17) 0.1331(2) 0.34138(17) 0.0309(9) Uani 1 1 d . . . C7 C 0.73475(17) 0.0596(2) 0.33324(17) 0.0323(10) Uani 1 1 d . . . H7 H 0.7650 0.0428 0.3257 0.039 Uiso 1 1 calc R . . C8 C 0.69596(17) 0.0116(2) 0.33628(17) 0.0303(9) Uani 1 1 d . . . C9 C 0.69550(17) -0.0698(2) 0.32808(18) 0.0331(10) Uani 1 1 d . . . C10 C 0.65312(18) -0.0938(2) 0.35133(19) 0.0343(10) Uani 1 1 d . . . H10A H 0.6718 -0.1110 0.3879 0.041 Uiso 1 1 calc R . . H10B H 0.6309 -0.1338 0.3302 0.041 Uiso 1 1 calc R . . C11 C 0.61609(17) -0.0283(2) 0.35056(17) 0.0292(9) Uani 1 1 d . . . C12 C 0.65259(16) 0.0349(2) 0.34916(16) 0.0268(8) Uani 1 1 d . . . C13 C 0.68668(19) 0.2649(2) 0.41326(19) 0.0355(10) Uani 1 1 d . . . H13A H 0.6907 0.3175 0.4160 0.053 Uiso 1 1 calc R . . H13B H 0.7165 0.2422 0.4420 0.053 Uiso 1 1 calc R . . H13C H 0.6520 0.2511 0.4156 0.053 Uiso 1 1 calc R . . C14 C 0.64187(19) 0.2747(3) 0.3142(2) 0.0377(10) Uani 1 1 d . . . H14A H 0.6448 0.2600 0.2809 0.057 Uiso 1 1 calc R . . H14B H 0.6446 0.3273 0.3174 0.057 Uiso 1 1 calc R . . H14C H 0.6068 0.2590 0.3147 0.057 Uiso 1 1 calc R . . C15 C 0.8261(2) 0.1763(3) 0.3783(2) 0.0462(13) Uani 1 1 d . . . H15A H 0.8391 0.1327 0.3656 0.055 Uiso 1 1 calc R . . H15B H 0.8499 0.2169 0.3769 0.055 Uiso 1 1 calc R . . C16 C 0.8329(3) 0.1645(3) 0.4350(3) 0.0620(17) Uani 1 1 d . . . H16A H 0.8240 0.2090 0.4493 0.093 Uiso 1 1 calc R . . H16B H 0.8706 0.1510 0.4555 0.093 Uiso 1 1 calc R . . H16C H 0.8086 0.1257 0.4370 0.093 Uiso 1 1 calc R . . C17 C 0.7662(2) 0.2091(4) 0.2830(2) 0.0528(14) Uani 1 1 d . . . H17A H 0.7281 0.2201 0.2605 0.063 Uiso 1 1 calc R . . H17B H 0.7875 0.2537 0.2849 0.063 Uiso 1 1 calc R . . C18 C 0.7858(3) 0.1548(3) 0.2557(3) 0.0577(15) Uani 1 1 d . . . H18A H 0.8246 0.1460 0.2753 0.086 Uiso 1 1 calc R . . H18B H 0.7805 0.1720 0.2202 0.086 Uiso 1 1 calc R . . H18C H 0.7655 0.1098 0.2532 0.086 Uiso 1 1 calc R . . C19 C 0.7518(2) -0.1011(3) 0.3581(2) 0.0423(12) Uani 1 1 d . . . H19A H 0.7778 -0.0799 0.3437 0.051 Uiso 1 1 calc R . . H19B H 0.7635 -0.0864 0.3954 0.051 Uiso 1 1 calc R . . C20 C 0.7549(2) -0.1830(3) 0.3555(3) 0.0550(16) Uani 1 1 d . . . H20A H 0.7276 -0.2046 0.3672 0.082 Uiso 1 1 calc R . . H20B H 0.7912 -0.1992 0.3783 0.082 Uiso 1 1 calc R . . H20C H 0.7480 -0.1978 0.3191 0.082 Uiso 1 1 calc R . . C21 C 0.67559(19) -0.0908(3) 0.26867(19) 0.0361(10) Uani 1 1 d . . . H21A H 0.6686 -0.1434 0.2656 0.043 Uiso 1 1 calc R . . H21B H 0.6406 -0.0661 0.2500 0.043 Uiso 1 1 calc R . . C22 C 0.7140(2) -0.0728(3) 0.2410(2) 0.0406(11) Uani 1 1 d . . . H22A H 0.7207 -0.0206 0.2429 0.061 Uiso 1 1 calc R . . H22B H 0.6976 -0.0875 0.2040 0.061 Uiso 1 1 calc R . . H22C H 0.7484 -0.0984 0.2580 0.061 Uiso 1 1 calc R . . C23 C 0.60132(19) -0.0298(3) 0.39913(18) 0.0355(10) Uani 1 1 d . . . H23A H 0.6344 -0.0247 0.4307 0.053 Uiso 1 1 calc R . . H23B H 0.5836 -0.0757 0.4006 0.053 Uiso 1 1 calc R . . H23C H 0.5765 0.0101 0.3975 0.053 Uiso 1 1 calc R . . C24 C 0.56377(17) -0.0283(2) 0.30094(18) 0.0319(9) Uani 1 1 d . . . H24A H 0.5414 -0.0701 0.3018 0.048 Uiso 1 1 calc R . . H24B H 0.5732 -0.0309 0.2696 0.048 Uiso 1 1 calc R . . H24C H 0.5433 0.0162 0.2999 0.048 Uiso 1 1 calc R . . C25 C 0.47312(17) 0.2063(2) 0.37095(19) 0.0319(9) Uani 1 1 d . A . C26 C 0.47459(18) 0.2761(2) 0.3920(2) 0.0373(11) Uani 1 1 d D . . C30 C 0.44379(17) 0.2913(2) 0.4230(2) 0.0354(10) Uani 1 1 d D A . C31 C 0.41075(18) 0.2387(2) 0.4323(2) 0.0347(10) Uani 1 1 d . . . H31 H 0.3922 0.2482 0.4553 0.042 Uiso 1 1 calc R A . C32 C 0.40543(17) 0.1729(2) 0.40758(19) 0.0305(9) Uani 1 1 d . A . C33 C 0.36641(17) 0.1134(2) 0.40952(19) 0.0318(9) Uani 1 1 d . . . C34 C 0.37197(19) 0.0577(3) 0.36936(19) 0.0351(10) Uani 1 1 d . A . H34A H 0.3363 0.0513 0.3404 0.042 Uiso 1 1 calc R . . H34B H 0.3834 0.0105 0.3869 0.042 Uiso 1 1 calc R . . C35 C 0.41452(17) 0.0839(2) 0.34658(18) 0.0305(9) Uani 1 1 d . . . C36 C 0.43500(17) 0.1555(2) 0.37653(18) 0.0294(9) Uani 1 1 d . A . C43 C 0.38407(19) 0.0825(3) 0.46572(19) 0.0362(10) Uani 1 1 d . A . H43A H 0.3810 0.1211 0.4895 0.043 Uiso 1 1 calc R . . H43B H 0.3583 0.0438 0.4658 0.043 Uiso 1 1 calc R . . C44 C 0.4412(2) 0.0521(3) 0.48804(19) 0.0398(11) Uani 1 1 d . . . H44A H 0.4441 0.0111 0.4665 0.060 Uiso 1 1 calc R A . H44B H 0.4494 0.0359 0.5243 0.060 Uiso 1 1 calc R . . H44C H 0.4672 0.0895 0.4877 0.060 Uiso 1 1 calc R . . C45 C 0.30805(19) 0.1429(3) 0.3914(2) 0.0447(12) Uani 1 1 d . A . H45A H 0.3067 0.1803 0.4168 0.054 Uiso 1 1 calc R . . H45B H 0.2994 0.1669 0.3569 0.054 Uiso 1 1 calc R . . C46 C 0.2639(2) 0.0871(3) 0.3861(3) 0.0520(14) Uani 1 1 d . . . H46A H 0.2633 0.0511 0.3597 0.078 Uiso 1 1 calc R A . H46B H 0.2285 0.1111 0.3753 0.078 Uiso 1 1 calc R . . H46C H 0.2716 0.0631 0.4201 0.078 Uiso 1 1 calc R . . C47 C 0.45739(19) 0.0258(3) 0.3539(2) 0.0381(11) Uani 1 1 d . A . H47A H 0.4395 -0.0199 0.3392 0.057 Uiso 1 1 calc R . . H47B H 0.4788 0.0196 0.3915 0.057 Uiso 1 1 calc R . . H47C H 0.4814 0.0402 0.3357 0.057 Uiso 1 1 calc R . . C48 C 0.3860(2) 0.1025(3) 0.28830(19) 0.0401(11) Uani 1 1 d . A . H48A H 0.4127 0.1207 0.2743 0.060 Uiso 1 1 calc R . . H48B H 0.3584 0.1396 0.2844 0.060 Uiso 1 1 calc R . . H48C H 0.3685 0.0591 0.2688 0.060 Uiso 1 1 calc R . . C49 C 0.61495(18) 0.1355(2) 0.46001(18) 0.0313(9) Uani 1 1 d . . . C50 C 0.6674(2) 0.1111(2) 0.49053(18) 0.0355(10) Uani 1 1 d . . . H50 H 0.6922 0.0988 0.4741 0.043 Uiso 1 1 calc R . . C51 C 0.6831(2) 0.1048(3) 0.5449(2) 0.0444(12) Uani 1 1 d . . . H51 H 0.7185 0.0879 0.5655 0.053 Uiso 1 1 calc R . . C52 C 0.6472(2) 0.1231(3) 0.5686(2) 0.0457(13) Uani 1 1 d . . . H52 H 0.6580 0.1189 0.6057 0.055 Uiso 1 1 calc R . . C53 C 0.5961(2) 0.1472(3) 0.5393(2) 0.0472(13) Uani 1 1 d . . . H53 H 0.5718 0.1600 0.5561 0.057 Uiso 1 1 calc R . . C54 C 0.5796(2) 0.1531(3) 0.4851(2) 0.0397(11) Uani 1 1 d . . . H54 H 0.5439 0.1694 0.4650 0.048 Uiso 1 1 calc R . . C27A C 0.4989(7) 0.3438(4) 0.3754(7) 0.033(3) Uani 0.514(5) 1 d PD A 1 C28A C 0.4721(4) 0.4052(4) 0.3959(4) 0.0316(14) Uani 0.514(5) 1 d PD A 1 H28A H 0.4991 0.4431 0.4131 0.038 Uiso 0.514(5) 1 calc PR A 1 H28B H 0.4421 0.4273 0.3662 0.038 Uiso 0.514(5) 1 calc PR A 1 C29A C 0.4497(10) 0.3722(4) 0.4359(7) 0.030(3) Uani 0.514(5) 1 d PD A 1 C37A C 0.5601(12) 0.3466(17) 0.3961(6) 0.027(3) Uani 0.514(5) 1 d P A 1 H37A H 0.5747 0.3263 0.4317 0.041 Uiso 0.514(5) 1 calc PR A 1 H37B H 0.5720 0.3969 0.3971 0.041 Uiso 0.514(5) 1 calc PR A 1 H37C H 0.5735 0.3186 0.3730 0.041 Uiso 0.514(5) 1 calc PR A 1 C38A C 0.4883(5) 0.3582(6) 0.3163(4) 0.0410(18) Uani 0.514(5) 1 d P A 1 H38A H 0.4976 0.4084 0.3119 0.062 Uiso 0.514(5) 1 calc PR A 1 H38B H 0.4498 0.3498 0.2952 0.062 Uiso 0.514(5) 1 calc PR A 1 H38C H 0.5107 0.3256 0.3046 0.062 Uiso 0.514(5) 1 calc PR A 1 C39A C 0.4928(4) 0.3787(5) 0.4921(4) 0.0358(15) Uani 0.514(5) 1 d P A 1 H39A H 0.5272 0.3573 0.4925 0.043 Uiso 0.514(5) 1 calc PR A 1 H39B H 0.4996 0.4306 0.5008 0.043 Uiso 0.514(5) 1 calc PR A 1 C40A C 0.4782(5) 0.3433(7) 0.5345(4) 0.0487(19) Uani 0.514(5) 1 d P A 1 H40A H 0.4448 0.3650 0.5354 0.073 Uiso 0.514(5) 1 calc PR A 1 H40B H 0.5078 0.3503 0.5686 0.073 Uiso 0.514(5) 1 calc PR A 1 H40C H 0.4725 0.2916 0.5271 0.073 Uiso 0.514(5) 1 calc PR A 1 C41A C 0.3937(13) 0.404(3) 0.4301(15) 0.034(3) Uani 0.514(5) 1 d PD A 1 H41A H 0.3680 0.3964 0.3934 0.040 Uiso 0.514(5) 1 calc PR A 1 H41B H 0.3794 0.3770 0.4536 0.040 Uiso 0.514(5) 1 calc PR A 1 C42A C 0.396(4) 0.484(3) 0.443(3) 0.045(7) Uani 0.514(5) 1 d PD A 1 H42A H 0.4095 0.4906 0.4816 0.068 Uiso 0.514(5) 1 calc PR A 1 H42B H 0.3590 0.5048 0.4279 0.068 Uiso 0.514(5) 1 calc PR A 1 H42C H 0.4197 0.5092 0.4288 0.068 Uiso 0.514(5) 1 calc PR A 1 C27B C 0.5045(8) 0.3476(5) 0.3907(7) 0.033(3) Uani 0.486(5) 1 d PD A 2 C28B C 0.4933(4) 0.3992(5) 0.4302(4) 0.0316(14) Uani 0.486(5) 1 d PD A 2 H28C H 0.4803 0.4463 0.4131 0.038 Uiso 0.486(5) 1 calc PR A 2 H28D H 0.5272 0.4074 0.4609 0.038 Uiso 0.486(5) 1 calc PR A 2 C29B C 0.4497(9) 0.3655(5) 0.4485(9) 0.030(3) Uani 0.486(5) 1 d PD A 2 C37B C 0.5652(14) 0.3424(19) 0.4112(6) 0.027(3) Uani 0.486(5) 1 d P A 2 H37D H 0.5762 0.3102 0.3885 0.041 Uiso 0.486(5) 1 calc PR A 2 H37E H 0.5784 0.3231 0.4471 0.041 Uiso 0.486(5) 1 calc PR A 2 H37F H 0.5807 0.3905 0.4113 0.041 Uiso 0.486(5) 1 calc PR A 2 C38B C 0.4729(5) 0.3694(6) 0.3336(5) 0.0410(18) Uani 0.486(5) 1 d P A 2 H38D H 0.4860 0.4163 0.3266 0.062 Uiso 0.486(5) 1 calc PR A 2 H38E H 0.4342 0.3728 0.3276 0.062 Uiso 0.486(5) 1 calc PR A 2 H38F H 0.4783 0.3330 0.3100 0.062 Uiso 0.486(5) 1 calc PR A 2 C39B C 0.4664(4) 0.3702(6) 0.5085(4) 0.0358(15) Uani 0.486(5) 1 d P A 2 H39C H 0.4736 0.4214 0.5191 0.043 Uiso 0.486(5) 1 calc PR A 2 H39D H 0.4353 0.3543 0.5177 0.043 Uiso 0.486(5) 1 calc PR A 2 C40B C 0.5160(5) 0.3259(6) 0.5403(4) 0.0487(19) Uani 0.486(5) 1 d P A 2 H40D H 0.5080 0.2745 0.5333 0.073 Uiso 0.486(5) 1 calc PR A 2 H40E H 0.5254 0.3354 0.5779 0.073 Uiso 0.486(5) 1 calc PR A 2 H40F H 0.5467 0.3393 0.5302 0.073 Uiso 0.486(5) 1 calc PR A 2 C41B C 0.3949(14) 0.405(3) 0.4217(15) 0.034(3) Uani 0.486(5) 1 d PD A 2 H41C H 0.3842 0.3997 0.3832 0.040 Uiso 0.486(5) 1 calc PR A 2 H41D H 0.3673 0.3800 0.4317 0.040 Uiso 0.486(5) 1 calc PR A 2 C42B C 0.392(4) 0.484(3) 0.433(3) 0.045(7) Uani 0.486(5) 1 d PD A 2 H42D H 0.4102 0.4936 0.4705 0.068 Uiso 0.486(5) 1 calc PR A 2 H42E H 0.3533 0.4987 0.4220 0.068 Uiso 0.486(5) 1 calc PR A 2 H42F H 0.4088 0.5126 0.4129 0.068 Uiso 0.486(5) 1 calc PR A 2 F1 F 0.60319(12) 0.67887(14) 0.34724(12) 0.0406(7) Uani 1 1 d . . . F2 F 0.60471(13) 0.77282(17) 0.42020(13) 0.0519(8) Uani 1 1 d . . . F3 F 0.51307(14) 0.84443(17) 0.41513(13) 0.0511(8) Uani 1 1 d . . . F4 F 0.41819(14) 0.82030(16) 0.33259(13) 0.0502(8) Uani 1 1 d . . . F5 F 0.41441(12) 0.72537(16) 0.25804(11) 0.0463(7) Uani 1 1 d . . . F6 F 0.44041(12) 0.59557(17) 0.32385(12) 0.0462(7) Uani 1 1 d . . . F7 F 0.35780(12) 0.50523(17) 0.30127(13) 0.0508(8) Uani 1 1 d . . . F8 F 0.31511(13) 0.44115(16) 0.20474(15) 0.0566(9) Uani 1 1 d . . . F9 F 0.36176(13) 0.46460(17) 0.13272(14) 0.0556(9) Uani 1 1 d . . . F10 F 0.44851(12) 0.55066(15) 0.15565(12) 0.0426(7) Uani 1 1 d . . . C55 C 0.5079(2) 0.6940(3) 0.29909(18) 0.0341(10) Uani 1 1 d . . . C56 C 0.55473(19) 0.7111(3) 0.3408(2) 0.0362(10) Uani 1 1 d . . . C57 C 0.5579(2) 0.7606(3) 0.3799(2) 0.0411(11) Uani 1 1 d . . . C58 C 0.5115(2) 0.7974(3) 0.3771(2) 0.0401(11) Uani 1 1 d . . . C59 C 0.4641(2) 0.7849(3) 0.3358(2) 0.0398(11) Uani 1 1 d . . . C60 C 0.4630(2) 0.7352(3) 0.29777(19) 0.0378(11) Uani 1 1 d . . . C61 C 0.44781(19) 0.5814(2) 0.2398(2) 0.0358(10) Uani 1 1 d . . . C62 C 0.4235(2) 0.5649(3) 0.2758(2) 0.0387(11) Uani 1 1 d . . . C63 C 0.3797(2) 0.5176(3) 0.2644(2) 0.0424(12) Uani 1 1 d . . . C64 C 0.3586(2) 0.4846(3) 0.2167(2) 0.0424(12) Uani 1 1 d . . . C65 C 0.3820(2) 0.4967(3) 0.1798(2) 0.0416(12) Uani 1 1 d . . . C66 C 0.42648(19) 0.5428(2) 0.1932(2) 0.0364(10) Uani 1 1 d . . . B1 B 0.5000 0.6374(4) 0.2500 0.0346(16) Uani 1 2 d S . . Cl1 Cl 0.28407(15) 0.50818(17) 0.00262(12) 0.1336(11) Uani 1 1 d . . . Cl2 Cl 0.2842(2) 0.6652(2) 0.00467(14) 0.182(2) Uani 1 1 d . . . C67 C 0.3205(4) 0.5856(5) 0.0328(4) 0.104(3) Uani 1 1 d . . . H67A H 0.3561 0.5860 0.0286 0.124 Uiso 1 1 calc R . . H67B H 0.3274 0.5845 0.0709 0.124 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 0.02625(13) 0.03280(15) 0.03669(14) 0.000 0.00648(10) 0.000 P1 0.0241(5) 0.0333(6) 0.0360(6) 0.0016(5) 0.0082(5) 0.0033(5) Si1 0.0241(6) 0.0275(6) 0.0312(6) -0.0030(5) 0.0080(5) -0.0001(5) C1 0.0229(19) 0.029(2) 0.030(2) -0.0006(17) 0.0075(16) 0.0027(17) C2 0.024(2) 0.031(2) 0.032(2) -0.0019(18) 0.0064(17) -0.0015(17) C3 0.028(2) 0.032(2) 0.037(2) -0.0028(19) 0.0133(19) -0.0037(18) C4 0.034(2) 0.034(3) 0.054(3) 0.001(2) 0.020(2) -0.005(2) C5 0.024(2) 0.039(3) 0.042(3) -0.008(2) 0.0123(19) -0.0039(18) C6 0.023(2) 0.033(2) 0.034(2) -0.0089(18) 0.0066(17) -0.0017(17) C7 0.021(2) 0.036(2) 0.034(2) -0.0077(19) 0.0050(17) 0.0022(18) C8 0.024(2) 0.028(2) 0.033(2) -0.0041(17) 0.0033(17) 0.0042(17) C9 0.024(2) 0.029(2) 0.041(2) -0.0062(19) 0.0058(18) 0.0045(18) C10 0.033(2) 0.025(2) 0.038(2) -0.0041(18) 0.0050(19) 0.0035(18) C11 0.027(2) 0.023(2) 0.032(2) -0.0006(17) 0.0057(17) 0.0023(17) C12 0.0244(19) 0.026(2) 0.0244(19) 0.0004(16) 0.0020(16) 0.0014(16) C13 0.034(2) 0.029(2) 0.045(3) -0.008(2) 0.015(2) -0.0080(19) C14 0.033(2) 0.031(2) 0.048(3) 0.001(2) 0.015(2) 0.0002(19) C15 0.027(2) 0.036(3) 0.065(4) -0.013(2) 0.005(2) -0.003(2) C16 0.051(3) 0.049(3) 0.059(4) -0.005(3) -0.010(3) -0.004(3) C17 0.039(3) 0.066(4) 0.057(3) -0.005(3) 0.021(3) -0.007(3) C18 0.057(4) 0.056(4) 0.064(4) 0.007(3) 0.028(3) 0.003(3) C19 0.032(2) 0.034(3) 0.049(3) -0.003(2) 0.001(2) 0.007(2) C20 0.040(3) 0.036(3) 0.073(4) -0.003(3) 0.003(3) 0.012(2) C21 0.032(2) 0.034(2) 0.040(3) -0.006(2) 0.011(2) 0.0036(19) C22 0.039(3) 0.038(3) 0.041(3) -0.008(2) 0.010(2) 0.007(2) C23 0.038(2) 0.029(2) 0.035(2) -0.0004(19) 0.009(2) -0.0019(19) C24 0.027(2) 0.030(2) 0.035(2) -0.0021(18) 0.0066(18) -0.0002(18) C25 0.022(2) 0.028(2) 0.044(3) 0.0009(19) 0.0111(19) 0.0016(17) C26 0.026(2) 0.023(2) 0.062(3) 0.000(2) 0.015(2) 0.0026(18) C30 0.021(2) 0.025(2) 0.058(3) -0.006(2) 0.012(2) 0.0018(17) C31 0.026(2) 0.029(2) 0.048(3) -0.004(2) 0.012(2) 0.0031(18) C32 0.022(2) 0.026(2) 0.040(2) 0.0023(18) 0.0075(18) 0.0023(16) C33 0.024(2) 0.028(2) 0.043(3) -0.0003(19) 0.0117(19) -0.0007(17) C34 0.032(2) 0.033(2) 0.038(2) -0.0047(19) 0.011(2) -0.0102(19) C35 0.027(2) 0.028(2) 0.035(2) 0.0006(18) 0.0088(18) -0.0012(17) C36 0.026(2) 0.023(2) 0.037(2) -0.0011(17) 0.0088(18) 0.0000(17) C43 0.038(2) 0.035(3) 0.039(2) -0.009(2) 0.019(2) -0.005(2) C44 0.040(3) 0.040(3) 0.037(3) 0.002(2) 0.012(2) 0.002(2) C45 0.027(2) 0.039(3) 0.066(3) 0.001(2) 0.015(2) -0.001(2) C46 0.032(3) 0.051(3) 0.072(4) -0.001(3) 0.018(3) -0.007(2) C47 0.031(2) 0.029(2) 0.050(3) -0.007(2) 0.011(2) 0.0003(19) C48 0.035(2) 0.045(3) 0.036(2) 0.000(2) 0.009(2) -0.006(2) C49 0.032(2) 0.024(2) 0.037(2) -0.0049(18) 0.0117(19) -0.0076(18) C50 0.039(3) 0.031(2) 0.034(2) -0.0038(19) 0.011(2) 0.000(2) C51 0.051(3) 0.033(3) 0.038(3) 0.000(2) 0.004(2) -0.011(2) C52 0.065(4) 0.039(3) 0.033(2) -0.006(2) 0.018(2) -0.025(3) C53 0.054(3) 0.052(3) 0.045(3) -0.014(2) 0.028(3) -0.019(3) C54 0.040(3) 0.039(3) 0.043(3) -0.009(2) 0.019(2) -0.009(2) C27A 0.031(4) 0.024(2) 0.039(11) -0.010(3) 0.008(7) -0.006(2) C28A 0.026(3) 0.026(3) 0.042(4) -0.004(3) 0.011(3) -0.001(3) C29A 0.024(2) 0.024(3) 0.037(9) 0.004(4) 0.005(5) 0.003(3) C37A 0.031(6) 0.035(4) 0.016(9) 0.003(8) 0.009(8) -0.004(4) C38A 0.051(5) 0.034(4) 0.046(5) 0.004(4) 0.027(3) -0.002(4) C39A 0.026(4) 0.037(4) 0.038(4) -0.003(3) 0.005(3) -0.003(3) C40A 0.050(5) 0.053(5) 0.035(4) -0.005(3) 0.007(4) -0.006(4) C41A 0.030(3) 0.026(3) 0.047(10) -0.003(6) 0.017(4) 0.000(2) C42A 0.041(10) 0.034(3) 0.06(2) -0.005(9) 0.015(16) 0.007(4) C27B 0.031(4) 0.024(2) 0.039(11) -0.010(3) 0.008(7) -0.006(2) C28B 0.026(3) 0.026(3) 0.042(4) -0.004(3) 0.011(3) -0.001(3) C29B 0.024(2) 0.024(3) 0.037(9) 0.004(4) 0.005(5) 0.003(3) C37B 0.031(6) 0.035(4) 0.016(9) 0.003(8) 0.009(8) -0.004(4) C38B 0.051(5) 0.034(4) 0.046(5) 0.004(4) 0.027(3) -0.002(4) C39B 0.026(4) 0.037(4) 0.038(4) -0.003(3) 0.005(3) -0.003(3) C40B 0.050(5) 0.053(5) 0.035(4) -0.005(3) 0.007(4) -0.006(4) C41B 0.030(3) 0.026(3) 0.047(10) -0.003(6) 0.017(4) 0.000(2) C42B 0.041(10) 0.034(3) 0.06(2) -0.005(9) 0.015(16) 0.007(4) F1 0.0382(15) 0.0373(16) 0.0493(17) -0.0005(12) 0.0194(13) 0.0012(12) F2 0.0478(17) 0.0538(19) 0.0521(18) -0.0140(15) 0.0162(15) -0.0117(15) F3 0.063(2) 0.0468(17) 0.0540(19) -0.0186(15) 0.0334(17) -0.0122(15) F4 0.0545(19) 0.0466(18) 0.0556(19) -0.0050(14) 0.0276(16) 0.0135(14) F5 0.0427(16) 0.0501(18) 0.0426(16) -0.0052(13) 0.0117(13) 0.0137(14) F6 0.0459(17) 0.0572(19) 0.0438(16) 0.0064(14) 0.0263(14) -0.0001(14) F7 0.0472(17) 0.0522(18) 0.069(2) 0.0201(16) 0.0398(16) 0.0083(14) F8 0.0461(17) 0.0328(16) 0.106(3) -0.0063(17) 0.0451(19) -0.0069(13) F9 0.0549(19) 0.0428(17) 0.079(2) -0.0257(16) 0.0369(18) -0.0138(15) F10 0.0461(16) 0.0376(15) 0.0559(18) -0.0118(13) 0.0327(14) -0.0068(13) C55 0.040(3) 0.033(2) 0.034(2) 0.0046(18) 0.019(2) 0.0034(19) C56 0.037(2) 0.035(3) 0.044(3) 0.002(2) 0.023(2) 0.001(2) C57 0.042(3) 0.040(3) 0.042(3) -0.003(2) 0.017(2) -0.011(2) C58 0.052(3) 0.034(2) 0.043(3) -0.007(2) 0.027(2) -0.002(2) C59 0.048(3) 0.030(2) 0.048(3) -0.001(2) 0.026(2) 0.010(2) C60 0.045(3) 0.036(3) 0.036(2) 0.004(2) 0.019(2) 0.005(2) C61 0.036(2) 0.030(2) 0.049(3) 0.003(2) 0.024(2) 0.0035(19) C62 0.039(3) 0.038(3) 0.046(3) 0.007(2) 0.024(2) 0.005(2) C63 0.037(3) 0.039(3) 0.064(3) 0.019(2) 0.034(3) 0.009(2) C64 0.032(2) 0.028(2) 0.076(4) -0.001(2) 0.030(3) -0.0009(19) C65 0.037(3) 0.027(2) 0.069(4) -0.011(2) 0.029(3) -0.002(2) C66 0.036(2) 0.030(2) 0.055(3) -0.001(2) 0.029(2) 0.0016(19) B1 0.030(4) 0.041(4) 0.040(4) 0.000 0.021(3) 0.000 Cl1 0.175(3) 0.130(2) 0.122(2) -0.0223(18) 0.086(2) -0.052(2) Cl2 0.289(6) 0.132(3) 0.094(2) -0.0133(19) 0.036(3) -0.040(3) C67 0.133(8) 0.090(6) 0.117(8) -0.019(6) 0.081(7) -0.041(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 2.2806(13) 2_655 ? Au1 P1 2.2807(13) . ? P1 C25 1.836(5) . ? P1 Si1 2.0881(17) . ? Si1 C49 1.855(5) . ? Si1 C1 1.871(4) . ? C1 C2 1.424(6) . ? C1 C12 1.427(6) . ? C2 C6 1.400(6) . ? C2 C3 1.530(6) . ? C3 C13 1.533(6) . ? C3 C14 1.538(6) . ? C3 C4 1.551(6) . ? C4 C5 1.545(7) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.520(6) . ? C5 C15 1.543(7) . ? C5 C17 1.575(7) . ? C6 C7 1.397(6) . ? C7 C8 1.385(6) . ? C7 H7 0.9500 . ? C8 C12 1.389(6) . ? C8 C9 1.524(6) . ? C9 C19 1.526(6) . ? C9 C10 1.546(7) . ? C9 C21 1.561(6) . ? C10 C11 1.555(6) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C23 1.518(6) . ? C11 C12 1.528(6) . ? C11 C24 1.540(6) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.509(9) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.458(9) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.523(7) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.513(7) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.411(6) . ? C25 C36 1.430(6) . ? C26 C30 1.406(7) . ? C26 C27B 1.551(5) . ? C26 C27A 1.552(5) . ? C30 C31 1.395(6) . ? C30 C29B 1.524(5) . ? C30 C29A 1.534(5) . ? C31 C32 1.376(6) . ? C31 H31 0.9500 . ? C32 C36 1.390(6) . ? C32 C33 1.525(6) . ? C33 C45 1.539(6) . ? C33 C43 1.542(7) . ? C33 C34 1.553(6) . ? C34 C35 1.554(6) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C47 1.524(6) . ? C35 C48 1.529(6) . ? C35 C36 1.547(6) . ? C43 C44 1.516(7) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.528(7) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C54 1.390(7) . ? C49 C50 1.405(6) . ? C50 C51 1.392(7) . ? C50 H50 0.9500 . ? C51 C52 1.380(8) . ? C51 H51 0.9500 . ? C52 C53 1.368(8) . ? C52 H52 0.9500 . ? C53 C54 1.385(7) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C27A C37A 1.51(4) . ? C27A C28A 1.552(5) . ? C27A C38A 1.559(19) . ? C28A C29A 1.551(5) . ? C28A H28A 0.9900 . ? C28A H28B 0.9900 . ? C29A C39A 1.54(2) . ? C29A C41A 1.548(5) . ? C37A H37A 0.9800 . ? C37A H37B 0.9800 . ? C37A H37C 0.9800 . ? C38A H38A 0.9800 . ? C38A H38B 0.9800 . ? C38A H38C 0.9800 . ? C39A C40A 1.501(15) . ? C39A H39A 0.9900 . ? C39A H39B 0.9900 . ? C40A H40A 0.9800 . ? C40A H40B 0.9800 . ? C40A H40C 0.9800 . ? C41A C42A 1.533(5) . ? C41A H41A 0.9900 . ? C41A H41B 0.9900 . ? C42A H42A 0.9800 . ? C42A H42B 0.9800 . ? C42A H42C 0.9800 . ? C27B C37B 1.50(4) . ? C27B C38B 1.53(2) . ? C27B C28B 1.551(5) . ? C28B C29B 1.552(5) . ? C28B H28C 0.9900 . ? C28B H28D 0.9900 . ? C29B C39B 1.53(2) . ? C29B C41B 1.548(5) . ? C37B H37D 0.9800 . ? C37B H37E 0.9800 . ? C37B H37F 0.9800 . ? C38B H38D 0.9800 . ? C38B H38E 0.9800 . ? C38B H38F 0.9800 . ? C39B C40B 1.522(15) . ? C39B H39C 0.9900 . ? C39B H39D 0.9900 . ? C40B H40D 0.9800 . ? C40B H40E 0.9800 . ? C40B H40F 0.9800 . ? C41B C42B 1.506(5) . ? C41B H41C 0.9900 . ? C41B H41D 0.9900 . ? C42B H42D 0.9800 . ? C42B H42E 0.9800 . ? C42B H42F 0.9800 . ? F1 C56 1.367(5) . ? F2 C57 1.338(6) . ? F3 C58 1.346(6) . ? F4 C59 1.356(6) . ? F5 C60 1.355(6) . ? F6 C62 1.348(6) . ? F7 C63 1.355(5) . ? F8 C64 1.342(5) . ? F9 C65 1.338(6) . ? F10 C66 1.363(5) . ? C55 C56 1.375(7) . ? C55 C60 1.402(7) . ? C55 B1 1.655(7) . ? C56 C57 1.389(7) . ? C57 C58 1.383(7) . ? C58 C59 1.363(7) . ? C59 C60 1.381(7) . ? C61 C66 1.387(7) . ? C61 C62 1.394(6) . ? C61 B1 1.668(7) . ? C62 C63 1.395(7) . ? C63 C64 1.360(8) . ? C64 C65 1.385(7) . ? C65 C66 1.390(7) . ? B1 C55 1.656(7) 2_655 ? B1 C61 1.668(7) 2_655 ? Cl1 C67 1.756(9) . ? Cl2 C67 1.774(11) . ? C67 H67A 0.9900 . ? C67 H67B 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 P1 178.13(6) 2_655 . ? C25 P1 Si1 116.03(16) . . ? C25 P1 Au1 125.64(15) . . ? Si1 P1 Au1 117.91(6) . . ? C49 Si1 C1 117.1(2) . . ? C49 Si1 P1 121.75(16) . . ? C1 Si1 P1 121.06(15) . . ? C2 C1 C12 116.4(4) . . ? C2 C1 Si1 121.5(3) . . ? C12 C1 Si1 121.8(3) . . ? C6 C2 C1 121.3(4) . . ? C6 C2 C3 110.1(4) . . ? C1 C2 C3 128.6(4) . . ? C2 C3 C13 112.8(4) . . ? C2 C3 C14 109.9(4) . . ? C13 C3 C14 111.0(4) . . ? C2 C3 C4 103.4(4) . . ? C13 C3 C4 109.0(4) . . ? C14 C3 C4 110.5(4) . . ? C5 C4 C3 109.6(4) . . ? C5 C4 H4A 109.8 . . ? C3 C4 H4A 109.8 . . ? C5 C4 H4B 109.8 . . ? C3 C4 H4B 109.8 . . ? H4A C4 H4B 108.2 . . ? C6 C5 C15 110.9(4) . . ? C6 C5 C4 102.4(4) . . ? C15 C5 C4 111.4(4) . . ? C6 C5 C17 113.2(4) . . ? C15 C5 C17 111.3(4) . . ? C4 C5 C17 107.3(4) . . ? C7 C6 C2 120.4(4) . . ? C7 C6 C5 126.2(4) . . ? C2 C6 C5 113.3(4) . . ? C8 C7 C6 119.3(4) . . ? C8 C7 H7 120.3 . . ? C6 C7 H7 120.3 . . ? C7 C8 C12 121.2(4) . . ? C7 C8 C9 126.3(4) . . ? C12 C8 C9 112.5(4) . . ? C8 C9 C19 110.1(4) . . ? C8 C9 C10 101.0(4) . . ? C19 C9 C10 112.6(4) . . ? C8 C9 C21 112.4(4) . . ? C19 C9 C21 110.6(4) . . ? C10 C9 C21 109.9(4) . . ? C9 C10 C11 108.7(4) . . ? C9 C10 H10A 109.9 . . ? C11 C10 H10A 109.9 . . ? C9 C10 H10B 109.9 . . ? C11 C10 H10B 109.9 . . ? H10A C10 H10B 108.3 . . ? C23 C11 C12 114.0(4) . . ? C23 C11 C24 109.4(4) . . ? C12 C11 C24 110.4(3) . . ? C23 C11 C10 109.9(4) . . ? C12 C11 C10 101.3(3) . . ? C24 C11 C10 111.7(4) . . ? C8 C12 C1 121.3(4) . . ? C8 C12 C11 111.0(4) . . ? C1 C12 C11 127.7(4) . . ? C3 C13 H13A 109.5 . . ? C3 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C3 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C3 C14 H14A 109.5 . . ? C3 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C3 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C5 115.7(5) . . ? C16 C15 H15A 108.3 . . ? C5 C15 H15A 108.3 . . ? C16 C15 H15B 108.3 . . ? C5 C15 H15B 108.3 . . ? H15A C15 H15B 107.4 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 C5 119.4(5) . . ? C18 C17 H17A 107.5 . . ? C5 C17 H17A 107.5 . . ? C18 C17 H17B 107.5 . . ? C5 C17 H17B 107.5 . . ? H17A C17 H17B 107.0 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C9 114.3(4) . . ? C20 C19 H19A 108.7 . . ? C9 C19 H19A 108.7 . . ? C20 C19 H19B 108.7 . . ? C9 C19 H19B 108.7 . . ? H19A C19 H19B 107.6 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C9 115.8(4) . . ? C22 C21 H21A 108.3 . . ? C9 C21 H21A 108.3 . . ? C22 C21 H21B 108.3 . . ? C9 C21 H21B 108.3 . . ? H21A C21 H21B 107.4 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C11 C23 H23A 109.5 . . ? C11 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C11 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C11 C24 H24A 109.5 . . ? C11 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C11 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 C36 118.3(4) . . ? C26 C25 P1 120.6(3) . . ? C36 C25 P1 121.0(3) . . ? C30 C26 C25 119.7(4) . . ? C30 C26 C27B 104.9(5) . . ? C25 C26 C27B 135.4(5) . . ? C30 C26 C27A 114.2(5) . . ? C25 C26 C27A 125.0(5) . . ? C31 C30 C26 120.9(4) . . ? C31 C30 C29B 120.7(5) . . ? C26 C30 C29B 118.3(5) . . ? C31 C30 C29A 131.1(6) . . ? C26 C30 C29A 107.6(5) . . ? C32 C31 C30 119.2(4) . . ? C32 C31 H31 120.4 . . ? C30 C31 H31 120.4 . . ? C31 C32 C36 121.8(4) . . ? C31 C32 C33 124.8(4) . . ? C36 C32 C33 113.3(4) . . ? C32 C33 C45 110.2(4) . . ? C32 C33 C43 110.1(4) . . ? C45 C33 C43 110.5(4) . . ? C32 C33 C34 102.3(4) . . ? C45 C33 C34 110.8(4) . . ? C43 C33 C34 112.6(4) . . ? C33 C34 C35 110.4(4) . . ? C33 C34 H34A 109.6 . . ? C35 C34 H34A 109.6 . . ? C33 C34 H34B 109.6 . . ? C35 C34 H34B 109.6 . . ? H34A C34 H34B 108.1 . . ? C47 C35 C48 110.7(4) . . ? C47 C35 C36 116.0(4) . . ? C48 C35 C36 107.5(4) . . ? C47 C35 C34 110.0(4) . . ? C48 C35 C34 109.6(4) . . ? C36 C35 C34 102.7(4) . . ? C32 C36 C25 119.5(4) . . ? C32 C36 C35 110.9(4) . . ? C25 C36 C35 129.1(4) . . ? C44 C43 C33 115.4(4) . . ? C44 C43 H43A 108.4 . . ? C33 C43 H43A 108.4 . . ? C44 C43 H43B 108.4 . . ? C33 C43 H43B 108.4 . . ? H43A C43 H43B 107.5 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 C33 115.6(4) . . ? C46 C45 H45A 108.4 . . ? C33 C45 H45A 108.4 . . ? C46 C45 H45B 108.4 . . ? C33 C45 H45B 108.4 . . ? H45A C45 H45B 107.4 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C35 C47 H47A 109.5 . . ? C35 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C35 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C35 C48 H48A 109.5 . . ? C35 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C35 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C54 C49 C50 118.8(4) . . ? C54 C49 Si1 122.8(4) . . ? C50 C49 Si1 118.4(3) . . ? C51 C50 C49 120.0(5) . . ? C51 C50 H50 120.0 . . ? C49 C50 H50 120.0 . . ? C52 C51 C50 119.8(5) . . ? C52 C51 H51 120.1 . . ? C50 C51 H51 120.1 . . ? C53 C52 C51 120.6(5) . . ? C53 C52 H52 119.7 . . ? C51 C52 H52 119.7 . . ? C52 C53 C54 120.5(5) . . ? C52 C53 H53 119.8 . . ? C54 C53 H53 119.8 . . ? C53 C54 C49 120.3(5) . . ? C53 C54 H54 119.8 . . ? C49 C54 H54 119.8 . . ? C37A C27A C26 115.1(15) . . ? C37A C27A C28A 114.3(14) . . ? C26 C27A C28A 101.1(6) . . ? C37A C27A C38A 98.1(8) . . ? C26 C27A C38A 120.4(11) . . ? C28A C27A C38A 108.5(11) . . ? C29A C28A C27A 108.1(7) . . ? C30 C29A C39A 106.4(13) . . ? C30 C29A C41A 109(2) . . ? C39A C29A C41A 113.6(17) . . ? C30 C29A C28A 104.8(6) . . ? C39A C29A C28A 109.7(12) . . ? C41A C29A C28A 112.3(15) . . ? C40A C39A C29A 115.3(8) . . ? C42A C41A C29A 113(4) . . ? C37B C27B C38B 120.4(10) . . ? C37B C27B C28B 103.6(15) . . ? C38B C27B C28B 112.0(13) . . ? C37B C27B C26 115.1(17) . . ? C38B C27B C26 99.0(11) . . ? C28B C27B C26 106.2(6) . . ? C27B C28B C29B 109.6(7) . . ? C27B C28B H28C 109.8 . . ? C29B C28B H28C 109.8 . . ? C27B C28B H28D 109.8 . . ? C29B C28B H28D 109.8 . . ? H28C C28B H28D 108.2 . . ? C30 C29B C39B 118.9(13) . . ? C30 C29B C41B 107(3) . . ? C39B C29B C41B 109.1(16) . . ? C30 C29B C28B 100.1(6) . . ? C39B C29B C28B 111.6(14) . . ? C41B C29B C28B 109.5(19) . . ? C27B C37B H37D 109.5 . . ? C27B C37B H37E 109.5 . . ? H37D C37B H37E 109.5 . . ? C27B C37B H37F 109.5 . . ? H37D C37B H37F 109.5 . . ? H37E C37B H37F 109.5 . . ? C27B C38B H38D 109.5 . . ? C27B C38B H38E 109.5 . . ? H38D C38B H38E 109.5 . . ? C27B C38B H38F 109.5 . . ? H38D C38B H38F 109.5 . . ? H38E C38B H38F 109.5 . . ? C40B C39B C29B 115.2(11) . . ? C40B C39B H39C 108.5 . . ? C29B C39B H39C 108.5 . . ? C40B C39B H39D 108.5 . . ? C29B C39B H39D 108.5 . . ? H39C C39B H39D 107.5 . . ? C39B C40B H40D 109.5 . . ? C39B C40B H40E 109.5 . . ? H40D C40B H40E 109.5 . . ? C39B C40B H40F 109.5 . . ? H40D C40B H40F 109.5 . . ? H40E C40B H40F 109.5 . . ? C42B C41B C29B 119(5) . . ? C42B C41B H41C 107.6 . . ? C29B C41B H41C 107.6 . . ? C42B C41B H41D 107.6 . . ? C29B C41B H41D 107.6 . . ? H41C C41B H41D 107.0 . . ? C41B C42B H42D 111.0 . . ? C41B C42B H42E 109.5 . . ? H42D C42B H42E 109.5 . . ? C41B C42B H42F 109.5 . . ? H42D C42B H42F 109.5 . . ? H42E C42B H42F 108.0 . . ? C56 C55 C60 113.1(4) . . ? C56 C55 B1 128.5(4) . . ? C60 C55 B1 118.2(4) . . ? F1 C56 C55 121.5(4) . . ? F1 C56 C57 113.7(4) . . ? C55 C56 C57 124.7(5) . . ? F2 C57 C58 119.8(5) . . ? F2 C57 C56 121.3(5) . . ? C58 C57 C56 118.9(5) . . ? F3 C58 C59 120.4(5) . . ? F3 C58 C57 120.2(5) . . ? C59 C58 C57 119.4(5) . . ? F4 C59 C58 120.0(4) . . ? F4 C59 C60 120.4(5) . . ? C58 C59 C60 119.6(5) . . ? F5 C60 C59 116.2(4) . . ? F5 C60 C55 119.5(4) . . ? C59 C60 C55 124.2(5) . . ? C66 C61 C62 113.5(4) . . ? C66 C61 B1 120.3(4) . . ? C62 C61 B1 126.1(4) . . ? F6 C62 C61 121.5(4) . . ? F6 C62 C63 115.5(4) . . ? C61 C62 C63 123.0(5) . . ? F7 C63 C64 120.1(5) . . ? F7 C63 C62 119.4(5) . . ? C64 C63 C62 120.5(4) . . ? F8 C64 C63 120.9(5) . . ? F8 C64 C65 119.7(5) . . ? C63 C64 C65 119.4(4) . . ? F9 C65 C64 120.1(4) . . ? F9 C65 C66 121.7(5) . . ? C64 C65 C66 118.2(5) . . ? F10 C66 C61 119.7(4) . . ? F10 C66 C65 115.2(4) . . ? C61 C66 C65 125.1(4) . . ? C55 B1 C55 101.3(5) . 2_655 ? C55 B1 C61 114.3(2) . 2_655 ? C55 B1 C61 112.2(2) 2_655 2_655 ? C55 B1 C61 112.2(2) . . ? C55 B1 C61 114.3(2) 2_655 . ? C61 B1 C61 103.0(5) 2_655 . ? Cl1 C67 Cl2 111.1(6) . . ? Cl1 C67 H67A 109.4 . . ? Cl2 C67 H67A 109.4 . . ? Cl1 C67 H67B 109.4 . . ? Cl2 C67 H67B 109.4 . . ? H67A C67 H67B 108.0 . . ? 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 C25 P1 Si1 C49 -5.2(2) . . . . ? Au1 P1 Si1 C49 -178.17(16) . . . . ? C25 P1 Si1 C1 178.6(2) . . . . ? Au1 P1 Si1 C1 5.60(19) . . . . ? C49 Si1 C1 C2 -88.0(4) . . . . ? P1 Si1 C1 C2 88.4(4) . . . . ? C49 Si1 C1 C12 85.4(4) . . . . ? P1 Si1 C1 C12 -98.2(3) . . . . ? C12 C1 C2 C6 -3.4(6) . . . . ? Si1 C1 C2 C6 170.3(3) . . . . ? C12 C1 C2 C3 176.5(4) . . . . ? Si1 C1 C2 C3 -9.8(6) . . . . ? C6 C2 C3 C13 -126.4(4) . . . . ? C1 C2 C3 C13 53.7(6) . . . . ? C6 C2 C3 C14 109.2(4) . . . . ? C1 C2 C3 C14 -70.7(6) . . . . ? C6 C2 C3 C4 -8.8(5) . . . . ? C1 C2 C3 C4 171.3(5) . . . . ? C2 C3 C4 C5 11.1(5) . . . . ? C13 C3 C4 C5 131.3(4) . . . . ? C14 C3 C4 C5 -106.4(5) . . . . ? C3 C4 C5 C6 -9.2(5) . . . . ? C3 C4 C5 C15 -127.7(5) . . . . ? C3 C4 C5 C17 110.2(4) . . . . ? C1 C2 C6 C7 0.7(7) . . . . ? C3 C2 C6 C7 -179.2(4) . . . . ? C1 C2 C6 C5 -176.8(4) . . . . ? C3 C2 C6 C5 3.3(5) . . . . ? C15 C5 C6 C7 -54.6(6) . . . . ? C4 C5 C6 C7 -173.6(4) . . . . ? C17 C5 C6 C7 71.2(6) . . . . ? C15 C5 C6 C2 122.6(5) . . . . ? C4 C5 C6 C2 3.7(5) . . . . ? C17 C5 C6 C2 -111.5(5) . . . . ? C2 C6 C7 C8 2.3(7) . . . . ? C5 C6 C7 C8 179.4(4) . . . . ? C6 C7 C8 C12 -2.4(7) . . . . ? C6 C7 C8 C9 179.4(4) . . . . ? C7 C8 C9 C19 45.8(6) . . . . ? C12 C8 C9 C19 -132.5(4) . . . . ? C7 C8 C9 C10 165.1(4) . . . . ? C12 C8 C9 C10 -13.3(5) . . . . ? C7 C8 C9 C21 -77.9(5) . . . . ? C12 C8 C9 C21 103.8(4) . . . . ? C8 C9 C10 C11 22.2(4) . . . . ? C19 C9 C10 C11 139.7(4) . . . . ? C21 C9 C10 C11 -96.6(4) . . . . ? C9 C10 C11 C23 -143.7(4) . . . . ? C9 C10 C11 C12 -22.8(4) . . . . ? C9 C10 C11 C24 94.7(4) . . . . ? C7 C8 C12 C1 -0.5(6) . . . . ? C9 C8 C12 C1 177.9(4) . . . . ? C7 C8 C12 C11 -179.3(4) . . . . ? C9 C8 C12 C11 -0.9(5) . . . . ? C2 C1 C12 C8 3.3(6) . . . . ? Si1 C1 C12 C8 -170.4(3) . . . . ? C2 C1 C12 C11 -178.1(4) . . . . ? Si1 C1 C12 C11 8.2(6) . . . . ? C23 C11 C12 C8 132.5(4) . . . . ? C24 C11 C12 C8 -103.9(4) . . . . ? C10 C11 C12 C8 14.6(4) . . . . ? C23 C11 C12 C1 -46.2(6) . . . . ? C24 C11 C12 C1 77.4(5) . . . . ? C10 C11 C12 C1 -164.1(4) . . . . ? C6 C5 C15 C16 -56.8(6) . . . . ? C4 C5 C15 C16 56.5(6) . . . . ? C17 C5 C15 C16 176.3(5) . . . . ? C6 C5 C17 C18 -67.2(6) . . . . ? C15 C5 C17 C18 58.4(6) . . . . ? C4 C5 C17 C18 -179.4(5) . . . . ? C8 C9 C19 C20 176.1(5) . . . . ? C10 C9 C19 C20 64.3(6) . . . . ? C21 C9 C19 C20 -59.1(6) . . . . ? C8 C9 C21 C22 70.3(5) . . . . ? C19 C9 C21 C22 -53.2(6) . . . . ? C10 C9 C21 C22 -178.1(4) . . . . ? Si1 P1 C25 C26 88.5(4) . . . . ? Au1 P1 C25 C26 -99.2(4) . . . . ? Si1 P1 C25 C36 -90.1(4) . . . . ? Au1 P1 C25 C36 82.2(4) . . . . ? C36 C25 C26 C30 7.6(7) . . . . ? P1 C25 C26 C30 -171.1(4) . . . . ? C36 C25 C26 C27B -173.5(13) . . . . ? P1 C25 C26 C27B 7.8(14) . . . . ? C36 C25 C26 C27A -159.9(10) . . . . ? P1 C25 C26 C27A 21.4(11) . . . . ? C25 C26 C30 C31 -1.5(7) . . . . ? C27B C26 C30 C31 179.3(10) . . . . ? C27A C26 C30 C31 167.3(9) . . . . ? C25 C26 C30 C29B 175.3(12) . . . . ? C27B C26 C30 C29B -3.8(16) . . . . ? C27A C26 C30 C29B -15.8(15) . . . . ? C25 C26 C30 C29A -175.2(11) . . . . ? C27B C26 C30 C29A 5.6(14) . . . . ? C27A C26 C30 C29A -6.4(14) . . . . ? C26 C30 C31 C32 -4.7(7) . . . . ? C29B C30 C31 C32 178.6(13) . . . . ? C29A C30 C31 C32 167.3(13) . . . . ? C30 C31 C32 C36 4.6(7) . . . . ? C30 C31 C32 C33 -173.4(4) . . . . ? C31 C32 C33 C45 54.6(6) . . . . ? C36 C32 C33 C45 -123.5(4) . . . . ? C31 C32 C33 C43 -67.6(6) . . . . ? C36 C32 C33 C43 114.3(4) . . . . ? C31 C32 C33 C34 172.5(4) . . . . ? C36 C32 C33 C34 -5.6(5) . . . . ? C32 C33 C34 C35 1.8(5) . . . . ? C45 C33 C34 C35 119.2(4) . . . . ? C43 C33 C34 C35 -116.4(4) . . . . ? C33 C34 C35 C47 126.1(4) . . . . ? C33 C34 C35 C48 -112.0(4) . . . . ? C33 C34 C35 C36 2.0(5) . . . . ? C31 C32 C36 C25 1.7(7) . . . . ? C33 C32 C36 C25 179.8(4) . . . . ? C31 C32 C36 C35 -170.8(4) . . . . ? C33 C32 C36 C35 7.4(5) . . . . ? C26 C25 C36 C32 -7.7(7) . . . . ? P1 C25 C36 C32 170.9(3) . . . . ? C26 C25 C36 C35 163.2(4) . . . . ? P1 C25 C36 C35 -18.2(7) . . . . ? C47 C35 C36 C32 -125.6(4) . . . . ? C48 C35 C36 C32 110.0(4) . . . . ? C34 C35 C36 C32 -5.6(5) . . . . ? C47 C35 C36 C25 62.9(6) . . . . ? C48 C35 C36 C25 -61.5(6) . . . . ? C34 C35 C36 C25 -177.1(4) . . . . ? C32 C33 C43 C44 -57.7(5) . . . . ? C45 C33 C43 C44 -179.6(4) . . . . ? C34 C33 C43 C44 55.8(5) . . . . ? C32 C33 C45 C46 174.1(5) . . . . ? C43 C33 C45 C46 -64.0(6) . . . . ? C34 C33 C45 C46 61.6(6) . . . . ? C1 Si1 C49 C54 -176.9(4) . . . . ? P1 Si1 C49 C54 6.7(4) . . . . ? C1 Si1 C49 C50 0.6(4) . . . . ? P1 Si1 C49 C50 -175.8(3) . . . . ? C54 C49 C50 C51 0.1(7) . . . . ? Si1 C49 C50 C51 -177.4(4) . . . . ? C49 C50 C51 C52 -0.5(7) . . . . ? C50 C51 C52 C53 0.1(7) . . . . ? C51 C52 C53 C54 0.5(8) . . . . ? C52 C53 C54 C49 -0.8(8) . . . . ? C50 C49 C54 C53 0.5(7) . . . . ? Si1 C49 C54 C53 178.0(4) . . . . ? C30 C26 C27A C37A 117.1(11) . . . . ? C25 C26 C27A C37A -74.8(16) . . . . ? C27B C26 C27A C37A 64(5) . . . . ? C30 C26 C27A C28A -6.6(14) . . . . ? C25 C26 C27A C28A 161.5(7) . . . . ? C27B C26 C27A C28A -59(4) . . . . ? C30 C26 C27A C38A -125.9(9) . . . . ? C25 C26 C27A C38A 42.2(16) . . . . ? C27B C26 C27A C38A -179(6) . . . . ? C37A C27A C28A C29A -107.4(14) . . . . ? C26 C27A C28A C29A 16.8(16) . . . . ? C38A C27A C28A C29A 144.4(12) . . . . ? C31 C30 C29A C39A 87.7(15) . . . . ? C26 C30 C29A C39A -99.5(7) . . . . ? C29B C30 C29A C39A 43(7) . . . . ? C31 C30 C29A C41A -35.5(18) . . . . ? C26 C30 C29A C41A 137.4(13) . . . . ? C29B C30 C29A C41A -80(7) . . . . ? C31 C30 C29A C28A -156.1(7) . . . . ? C26 C30 C29A C28A 16.7(16) . . . . ? C29B C30 C29A C28A 159(8) . . . . ? C27A C28A C29A C30 -21.1(18) . . . . ? C27A C28A C29A C39A 92.7(11) . . . . ? C27A C28A C29A C41A -140(2) . . . . ? C30 C29A C39A C40A -62.4(12) . . . . ? C41A C29A C39A C40A 58(2) . . . . ? C28A C29A C39A C40A -175.2(9) . . . . ? C30 C29A C41A C42A 179(3) . . . . ? C39A C29A C41A C42A 60(4) . . . . ? C28A C29A C41A C42A -65(4) . . . . ? C30 C26 C27B C37B 121.8(11) . . . . ? C25 C26 C27B C37B -57.2(19) . . . . ? C27A C26 C27B C37B -107(4) . . . . ? C30 C26 C27B C38B -108.5(7) . . . . ? C25 C26 C27B C38B 72.5(15) . . . . ? C27A C26 C27B C38B 23(4) . . . . ? C30 C26 C27B C28B 7.8(15) . . . . ? C25 C26 C27B C28B -171.2(7) . . . . ? C27A C26 C27B C28B 139(6) . . . . ? C37B C27B C28B C29B -130.9(16) . . . . ? C38B C27B C28B C29B 97.8(14) . . . . ? C26 C27B C28B C29B -9.3(19) . . . . ? C31 C30 C29B C39B 53.4(19) . . . . ? C26 C30 C29B C39B -123.4(9) . . . . ? C29A C30 C29B C39B -165(8) . . . . ? C31 C30 C29B C41B -70.7(17) . . . . ? C26 C30 C29B C41B 112.4(14) . . . . ? C29A C30 C29B C41B 71(8) . . . . ? C31 C30 C29B C28B 175.1(8) . . . . ? C26 C30 C29B C28B -1.8(19) . . . . ? C29A C30 C29B C28B -43(6) . . . . ? C27B C28B C29B C30 6.7(19) . . . . ? C27B C28B C29B C39B 133.4(12) . . . . ? C27B C28B C29B C41B -106(2) . . . . ? C30 C29B C39B C40B 49.9(16) . . . . ? C41B C29B C39B C40B 173(2) . . . . ? C28B C29B C39B C40B -65.8(13) . . . . ? C30 C29B C41B C42B -170(4) . . . . ? C39B C29B C41B C42B 60(4) . . . . ? C28B C29B C41B C42B -62(4) . . . . ? C60 C55 C56 F1 -177.1(4) . . . . ? B1 C55 C56 F1 -2.1(8) . . . . ? C60 C55 C56 C57 3.7(7) . . . . ? B1 C55 C56 C57 178.7(5) . . . . ? F1 C56 C57 F2 -1.4(7) . . . . ? C55 C56 C57 F2 177.9(4) . . . . ? F1 C56 C57 C58 179.1(4) . . . . ? C55 C56 C57 C58 -1.6(8) . . . . ? F2 C57 C58 F3 -1.1(7) . . . . ? C56 C57 C58 F3 178.4(4) . . . . ? F2 C57 C58 C59 179.6(5) . . . . ? C56 C57 C58 C59 -0.9(8) . . . . ? F3 C58 C59 F4 0.4(8) . . . . ? C57 C58 C59 F4 179.7(5) . . . . ? F3 C58 C59 C60 -178.5(5) . . . . ? C57 C58 C59 C60 0.8(8) . . . . ? F4 C59 C60 F5 0.7(7) . . . . ? C58 C59 C60 F5 179.6(4) . . . . ? F4 C59 C60 C55 -177.2(4) . . . . ? C58 C59 C60 C55 1.7(8) . . . . ? C56 C55 C60 F5 178.4(4) . . . . ? B1 C55 C60 F5 2.8(7) . . . . ? C56 C55 C60 C59 -3.8(7) . . . . ? B1 C55 C60 C59 -179.3(5) . . . . ? C66 C61 C62 F6 177.8(4) . . . . ? B1 C61 C62 F6 1.4(8) . . . . ? C66 C61 C62 C63 -3.9(7) . . . . ? B1 C61 C62 C63 179.7(5) . . . . ? F6 C62 C63 F7 -0.5(7) . . . . ? C61 C62 C63 F7 -179.0(4) . . . . ? F6 C62 C63 C64 178.7(4) . . . . ? C61 C62 C63 C64 0.2(8) . . . . ? F7 C63 C64 F8 1.7(7) . . . . ? C62 C63 C64 F8 -177.5(4) . . . . ? F7 C63 C64 C65 -178.8(4) . . . . ? C62 C63 C64 C65 2.1(8) . . . . ? F8 C64 C65 F9 -0.6(7) . . . . ? C63 C64 C65 F9 179.9(5) . . . . ? F8 C64 C65 C66 179.1(4) . . . . ? C63 C64 C65 C66 -0.5(7) . . . . ? C62 C61 C66 F10 -176.4(4) . . . . ? B1 C61 C66 F10 0.3(7) . . . . ? C62 C61 C66 C65 5.7(7) . . . . ? B1 C61 C66 C65 -177.7(5) . . . . ? F9 C65 C66 F10 -2.1(7) . . . . ? C64 C65 C66 F10 178.2(4) . . . . ? F9 C65 C66 C61 175.9(5) . . . . ? C64 C65 C66 C61 -3.7(8) . . . . ? C56 C55 B1 C55 -105.8(5) . . . 2_655 ? C60 C55 B1 C55 69.0(4) . . . 2_655 ? C56 C55 B1 C61 15.1(7) . . . 2_655 ? C60 C55 B1 C61 -170.2(4) . . . 2_655 ? C56 C55 B1 C61 131.9(5) . . . . ? C60 C55 B1 C61 -53.3(6) . . . . ? C66 C61 B1 C55 163.9(4) . . . . ? C62 C61 B1 C55 -19.9(7) . . . . ? C66 C61 B1 C55 49.3(6) . . . 2_655 ? C62 C61 B1 C55 -134.5(5) . . . 2_655 ? C66 C61 B1 C61 -72.7(4) . . . 2_655 ? C62 C61 B1 C61 103.5(5) . . . 2_655 ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.765 _refine_diff_density_min -1.509 _refine_diff_density_rms 0.110 #=========================== # End of CIF #=========================== data_5a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C118 H184 Au2 Cl2 P2 Si2, 2(C H2 Cl2)' _chemical_formula_sum 'C120 H188 Au2 Cl6 P2 Si2' _chemical_formula_weight 2355.46 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.3517(14) _cell_length_b 25.810(3) _cell_length_c 16.9047(17) _cell_angle_alpha 90 _cell_angle_beta 92.044(2) _cell_angle_gamma 90 _cell_volume 5821.8(11) _cell_formula_units_Z 2 _cell_measurement_temperature 100 _cell_measurement_reflns_used 16860 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.344 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2452 _exptl_absorpt_coefficient_mu 2.748 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6833 _exptl_absorpt_correction_T_max 0.7706 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method '\w-scan' _diffrn_detector_area_resol_mean 29.26 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47158 _diffrn_reflns_av_R_equivalents 0.0318 _diffrn_reflns_av_sigmaI/netI 0.0327 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 27.51 _reflns_number_total 13120 _reflns_number_gt 11737 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'CrystalClear' _computing_cell_refinement 'CrystalClear' _computing_data_reduction 'CrystalClear' _computing_structure_solution 'SIR92' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows' _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^)+(0.0200P)^2^+10.2732P] 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 13120 _refine_ls_number_parameters 641 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0378 _refine_ls_R_factor_gt 0.0323 _refine_ls_wR_factor_ref 0.0682 _refine_ls_wR_factor_gt 0.0652 _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_restrained_S_all 1.088 _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 0.148159(8) 0.157412(4) 0.203073(6) 0.01748(3) Uani 1 1 d . . . Cl1 Cl 0.20805(6) 0.18873(3) 0.08744(4) 0.03091(17) Uani 1 1 d . . . P1 P 0.08255(5) 0.12711(3) 0.31328(4) 0.01506(13) Uani 1 1 d . . . Si1 Si 0.09818(5) 0.04916(3) 0.34322(4) 0.01404(14) Uani 1 1 d . . . C1 C 0.17230(19) 0.00102(10) 0.28646(15) 0.0145(5) Uani 1 1 d . . . C2 C 0.2732(2) -0.01123(10) 0.30970(15) 0.0171(5) Uani 1 1 d . . . C3 C 0.3458(2) 0.01859(11) 0.36493(16) 0.0190(6) Uani 1 1 d . . . C4 C 0.4461(2) -0.01213(11) 0.35976(17) 0.0212(6) Uani 1 1 d . . . H4A H 0.4971 0.0097 0.3347 0.025 Uiso 1 1 calc R . . H4B H 0.4716 -0.0215 0.4136 0.025 Uiso 1 1 calc R . . C5 C 0.4272(2) -0.06207(11) 0.30983(17) 0.0214(6) Uani 1 1 d . . . C6 C 0.3219(2) -0.05310(11) 0.27540(16) 0.0193(6) Uani 1 1 d . . . C7 C 0.2762(2) -0.08117(11) 0.21415(16) 0.0218(6) Uani 1 1 d . . . H7 H 0.3098 -0.1097 0.1915 0.026 Uiso 1 1 calc R . . C8 C 0.1805(2) -0.06714(10) 0.18619(15) 0.0182(6) Uani 1 1 d . . . C9 C 0.1255(2) -0.08957(11) 0.11403(16) 0.0201(6) Uani 1 1 d . . . C10 C 0.0195(2) -0.06539(11) 0.11958(16) 0.0204(6) Uani 1 1 d . . . H10A H -0.0001 -0.0485 0.0688 0.024 Uiso 1 1 calc R . . H10B H -0.0300 -0.0929 0.1300 0.024 Uiso 1 1 calc R . . C11 C 0.0204(2) -0.02487(10) 0.18747(16) 0.0170(5) Uani 1 1 d . . . C12 C 0.12735(19) -0.02841(10) 0.22361(15) 0.0150(5) Uani 1 1 d . . . C13 C 0.3126(2) 0.02383(12) 0.45077(17) 0.0249(6) Uani 1 1 d . . . H13A H 0.3610 0.0468 0.4793 0.030 Uiso 1 1 calc R . . H13B H 0.2469 0.0416 0.4496 0.030 Uiso 1 1 calc R . . C14 C 0.3031(2) -0.02558(13) 0.49905(18) 0.0297(7) Uani 1 1 d . . . H14A H 0.3698 -0.0404 0.5098 0.045 Uiso 1 1 calc R . . H14B H 0.2615 -0.0506 0.4692 0.045 Uiso 1 1 calc R . . H14C H 0.2719 -0.0176 0.5492 0.045 Uiso 1 1 calc R . . C15 C 0.3603(2) 0.07434(12) 0.3334(2) 0.0312(7) Uani 1 1 d . . . H15A H 0.2988 0.0943 0.3433 0.037 Uiso 1 1 calc R . . H15B H 0.4158 0.0906 0.3648 0.037 Uiso 1 1 calc R . . C16 C 0.3829(3) 0.07970(14) 0.2462(2) 0.0429(9) Uani 1 1 d . . . H16A H 0.4467 0.0626 0.2360 0.064 Uiso 1 1 calc R . . H16B H 0.3874 0.1165 0.2325 0.064 Uiso 1 1 calc R . . H16C H 0.3291 0.0634 0.2140 0.064 Uiso 1 1 calc R . . C17 C 0.4313(2) -0.11026(11) 0.36475(17) 0.0229(6) Uani 1 1 d . . . H17A H 0.4977 -0.1109 0.3927 0.027 Uiso 1 1 calc R . . H17B H 0.3804 -0.1057 0.4054 0.027 Uiso 1 1 calc R . . C18 C 0.4142(3) -0.16260(12) 0.3258(2) 0.0361(8) Uani 1 1 d . . . H18A H 0.3464 -0.1640 0.3019 0.054 Uiso 1 1 calc R . . H18B H 0.4221 -0.1900 0.3657 0.054 Uiso 1 1 calc R . . H18C H 0.4632 -0.1677 0.2847 0.054 Uiso 1 1 calc R . . C19 C 0.5031(2) -0.06678(13) 0.24306(18) 0.0292(7) Uani 1 1 d . . . H19A H 0.4821 -0.0956 0.2077 0.035 Uiso 1 1 calc R . . H19B H 0.5009 -0.0345 0.2113 0.035 Uiso 1 1 calc R . . C20 C 0.6112(2) -0.07623(15) 0.2726(2) 0.0361(8) Uani 1 1 d . . . H20A H 0.6292 -0.0511 0.3142 0.054 Uiso 1 1 calc R . . H20B H 0.6563 -0.0722 0.2285 0.054 Uiso 1 1 calc R . . H20C H 0.6173 -0.1114 0.2940 0.054 Uiso 1 1 calc R . . C21 C 0.1202(2) -0.14911(11) 0.11692(18) 0.0259(7) Uani 1 1 d . . . H21A H 0.1892 -0.1630 0.1210 0.031 Uiso 1 1 calc R . . H21B H 0.0857 -0.1595 0.1653 0.031 Uiso 1 1 calc R . . C22 C 0.0656(3) -0.17367(12) 0.0450(2) 0.0321(7) Uani 1 1 d . . . H22A H -0.0008 -0.1579 0.0375 0.048 Uiso 1 1 calc R . . H22B H 0.0583 -0.2110 0.0538 0.048 Uiso 1 1 calc R . . H22C H 0.1044 -0.1678 -0.0023 0.048 Uiso 1 1 calc R . . C23 C 0.1745(2) -0.07081(12) 0.03750(17) 0.0243(6) Uani 1 1 d . . . H23A H 0.1293 -0.0803 -0.0079 0.029 Uiso 1 1 calc R . . H23B H 0.1778 -0.0325 0.0393 0.029 Uiso 1 1 calc R . . C24 C 0.2784(3) -0.09087(14) 0.02073(19) 0.0344(8) Uani 1 1 d . . . H24A H 0.3258 -0.0795 0.0628 0.052 Uiso 1 1 calc R . . H24B H 0.2993 -0.0773 -0.0302 0.052 Uiso 1 1 calc R . . H24C H 0.2772 -0.1288 0.0188 0.052 Uiso 1 1 calc R . . C25 C -0.0580(2) -0.03855(11) 0.24884(16) 0.0203(6) Uani 1 1 d . . . H25A H -0.0526 -0.0128 0.2922 0.024 Uiso 1 1 calc R . . H25B H -0.1254 -0.0348 0.2232 0.024 Uiso 1 1 calc R . . C26 C -0.0505(2) -0.09268(11) 0.28548(18) 0.0267(7) Uani 1 1 d . . . H26A H -0.0686 -0.1187 0.2452 0.040 Uiso 1 1 calc R . . H26B H -0.0965 -0.0952 0.3292 0.040 Uiso 1 1 calc R . . H26C H 0.0183 -0.0988 0.3055 0.040 Uiso 1 1 calc R . . C27 C -0.0060(2) 0.02928(10) 0.15427(16) 0.0196(6) Uani 1 1 d . . . H27A H -0.0723 0.0272 0.1263 0.024 Uiso 1 1 calc R . . H27B H -0.0126 0.0534 0.1994 0.024 Uiso 1 1 calc R . . C28 C 0.0684(2) 0.05238(11) 0.09792(17) 0.0237(6) Uani 1 1 d . . . H28A H 0.1346 0.0545 0.1246 0.036 Uiso 1 1 calc R . . H28B H 0.0462 0.0872 0.0820 0.036 Uiso 1 1 calc R . . H28C H 0.0721 0.0303 0.0509 0.036 Uiso 1 1 calc R . . C29 C 0.00206(19) 0.16776(10) 0.37416(15) 0.0141(5) Uani 1 1 d . . . C30 C 0.04473(19) 0.19664(10) 0.43825(15) 0.0140(5) Uani 1 1 d . . . C31 C 0.15554(19) 0.20309(10) 0.46564(15) 0.0154(5) Uani 1 1 d . . . C32 C 0.1504(2) 0.24862(10) 0.52599(16) 0.0185(6) Uani 1 1 d . . . H32A H 0.1956 0.2416 0.5724 0.022 Uiso 1 1 calc R . . H32B H 0.1722 0.2812 0.5010 0.022 Uiso 1 1 calc R . . C33 C 0.0412(2) 0.25414(10) 0.55260(15) 0.0169(5) Uani 1 1 d . . . C34 C -0.01595(19) 0.22681(10) 0.48531(15) 0.0149(5) Uani 1 1 d . . . C35 C -0.1182(2) 0.23111(10) 0.46875(15) 0.0165(5) Uani 1 1 d . . . H35 H -0.1594 0.2510 0.5019 0.020 Uiso 1 1 calc R . . C36 C -0.15891(19) 0.20585(10) 0.40295(16) 0.0158(5) Uani 1 1 d . . . C37 C -0.26868(19) 0.20820(10) 0.37716(16) 0.0178(5) Uani 1 1 d . . . C38 C -0.2678(2) 0.18214(11) 0.29493(16) 0.0188(6) Uani 1 1 d . . . H38A H -0.2731 0.2088 0.2529 0.023 Uiso 1 1 calc R . . H38B H -0.3258 0.1584 0.2883 0.023 Uiso 1 1 calc R . . C39 C -0.16837(19) 0.15125(10) 0.28791(15) 0.0159(5) Uani 1 1 d . . . C40 C -0.10157(19) 0.17419(10) 0.35530(15) 0.0148(5) Uani 1 1 d . . . C41 C 0.1945(2) 0.15322(10) 0.50683(17) 0.0196(6) Uani 1 1 d . . . H41A H 0.1510 0.1454 0.5516 0.023 Uiso 1 1 calc R . . H41B H 0.1877 0.1242 0.4688 0.023 Uiso 1 1 calc R . . C42 C 0.3030(2) 0.15538(13) 0.5382(2) 0.0321(7) Uani 1 1 d . . . H42A H 0.3207 0.1224 0.5639 0.048 Uiso 1 1 calc R . . H42B H 0.3107 0.1836 0.5766 0.048 Uiso 1 1 calc R . . H42C H 0.3473 0.1614 0.4941 0.048 Uiso 1 1 calc R . . C43 C 0.2243(2) 0.21864(11) 0.39770(17) 0.0211(6) Uani 1 1 d . . . H43A H 0.2876 0.2327 0.4211 0.025 Uiso 1 1 calc R . . H43B H 0.2411 0.1871 0.3677 0.025 Uiso 1 1 calc R . . C44 C 0.1795(2) 0.25845(12) 0.34005(18) 0.0276(7) Uani 1 1 d . . . H44A H 0.1194 0.2440 0.3134 0.041 Uiso 1 1 calc R . . H44B H 0.2287 0.2672 0.3006 0.041 Uiso 1 1 calc R . . H44C H 0.1614 0.2898 0.3691 0.041 Uiso 1 1 calc R . . C45 C 0.0284(2) 0.22603(11) 0.63236(16) 0.0229(6) Uani 1 1 d . . . H45A H 0.0487 0.1894 0.6259 0.028 Uiso 1 1 calc R . . H45B H 0.0753 0.2418 0.6721 0.028 Uiso 1 1 calc R . . C46 C -0.0760(3) 0.22688(14) 0.66519(19) 0.0343(8) Uani 1 1 d . . . H46A H -0.0976 0.2629 0.6718 0.051 Uiso 1 1 calc R . . H46B H -0.0750 0.2092 0.7165 0.051 Uiso 1 1 calc R . . H46C H -0.1228 0.2091 0.6284 0.051 Uiso 1 1 calc R . . C47 C 0.0098(2) 0.31148(10) 0.55726(16) 0.0181(6) Uani 1 1 d . . . H47A H 0.0214 0.3281 0.5056 0.022(8) Uiso 1 1 calc R . . H47B H -0.0630 0.3131 0.5663 0.016(7) Uiso 1 1 calc R . . C48 C 0.0654(2) 0.34233(11) 0.62224(18) 0.0243(6) Uani 1 1 d . . . H48A H 0.0454 0.3299 0.6742 0.037 Uiso 1 1 calc R . . H48B H 0.0485 0.3791 0.6167 0.037 Uiso 1 1 calc R . . H48C H 0.1378 0.3377 0.6175 0.037 Uiso 1 1 calc R . . C49 C -0.3283(2) 0.17686(12) 0.43762(18) 0.0238(6) Uani 1 1 d . . . H49A H -0.2995 0.1416 0.4415 0.029 Uiso 1 1 calc R . . H49B H -0.3190 0.1934 0.4902 0.029 Uiso 1 1 calc R . . C50 C -0.4407(2) 0.17213(15) 0.4184(2) 0.0421(9) Uani 1 1 d . . . H50A H -0.4512 0.1556 0.3666 0.063 Uiso 1 1 calc R . . H50B H -0.4711 0.2067 0.4172 0.063 Uiso 1 1 calc R . . H50C H -0.4719 0.1511 0.4590 0.063 Uiso 1 1 calc R . . C51 C -0.3096(2) 0.26434(11) 0.37294(18) 0.0258(7) Uani 1 1 d . . . H51A H -0.3780 0.2634 0.3485 0.031 Uiso 1 1 calc R . . H51B H -0.3152 0.2774 0.4276 0.031 Uiso 1 1 calc R . . C52 C -0.2475(3) 0.30276(12) 0.3270(2) 0.0345(8) Uani 1 1 d . . . H52A H -0.1784 0.3027 0.3485 0.052 Uiso 1 1 calc R . . H52B H -0.2760 0.3375 0.3319 0.052 Uiso 1 1 calc R . . H52C H -0.2481 0.2927 0.2711 0.052 Uiso 1 1 calc R . . C53 C -0.1865(2) 0.09301(10) 0.30504(17) 0.0187(6) Uani 1 1 d . . . H53A H -0.1210 0.0750 0.3060 0.022 Uiso 1 1 calc R . . H53B H -0.2136 0.0899 0.3586 0.022 Uiso 1 1 calc R . . C54 C -0.2578(2) 0.06450(12) 0.2464(2) 0.0277(7) Uani 1 1 d . . . H54A H -0.2651 0.0284 0.2632 0.042 Uiso 1 1 calc R . . H54B H -0.2303 0.0655 0.1934 0.042 Uiso 1 1 calc R . . H54C H -0.3235 0.0815 0.2451 0.042 Uiso 1 1 calc R . . C55 C -0.1273(2) 0.15832(11) 0.20441(16) 0.0188(6) Uani 1 1 d . . . H55A H -0.0704 0.1342 0.1985 0.023 Uiso 1 1 calc R . . H55B H -0.1803 0.1483 0.1649 0.023 Uiso 1 1 calc R . . C56 C -0.0920(2) 0.21337(11) 0.18544(17) 0.0238(6) Uani 1 1 d . . . H56A H -0.1493 0.2371 0.1858 0.036 Uiso 1 1 calc R . . H56B H -0.0630 0.2138 0.1330 0.036 Uiso 1 1 calc R . . H56C H -0.0414 0.2244 0.2254 0.036 Uiso 1 1 calc R . . C57 C 0.04129(19) 0.02252(10) 0.43279(15) 0.0162(5) Uani 1 1 d . . . C58 C 0.05357(19) -0.03052(10) 0.44913(15) 0.0164(5) Uani 1 1 d . . . H58 H 0.0900 -0.0515 0.4141 0.020 Uiso 1 1 calc R . . C59 C 0.0132(2) -0.05266(10) 0.51568(16) 0.0171(5) Uani 1 1 d . . . H59 H 0.0229 -0.0885 0.5261 0.021 Uiso 1 1 calc R . . Cl2 Cl 0.24259(9) 0.05458(5) -0.07539(7) 0.0662(3) Uani 1 1 d D . . Cl3A Cl 0.43656(16) 0.05020(10) 0.00108(18) 0.1037(9) Uani 0.669(3) 1 d PD A 1 C60A C 0.3260(3) 0.0846(2) -0.0116(3) 0.0830(18) Uani 0.669(3) 1 d PD A 1 H60A H 0.2951 0.0888 0.0404 0.100 Uiso 0.669(3) 1 calc PR A 1 H60B H 0.3410 0.1195 -0.0321 0.100 Uiso 0.669(3) 1 calc PR A 1 Cl3B Cl 0.3827(3) 0.04419(19) 0.0550(3) 0.1037(9) Uani 0.331(3) 1 d PD A 2 C60B C 0.3260(3) 0.0846(2) -0.0116(3) 0.0830(18) Uani 0.331(3) 1 d PD A 2 H60C H 0.3780 0.1017 -0.0427 0.100 Uiso 0.331(3) 1 calc PR A 2 H60D H 0.2903 0.1119 0.0174 0.100 Uiso 0.331(3) 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 0.01924(5) 0.01825(5) 0.01515(5) 0.00287(4) 0.00329(4) -0.00175(4) Cl1 0.0357(4) 0.0394(4) 0.0182(3) 0.0090(3) 0.0096(3) -0.0117(3) P1 0.0175(3) 0.0137(3) 0.0141(3) 0.0017(2) 0.0027(3) 0.0009(2) Si1 0.0159(3) 0.0133(3) 0.0131(3) 0.0012(3) 0.0018(3) 0.0004(3) C1 0.0175(12) 0.0140(12) 0.0120(12) 0.0035(9) 0.0027(10) 0.0003(10) C2 0.0192(13) 0.0187(13) 0.0134(13) 0.0030(10) 0.0012(10) 0.0011(10) C3 0.0169(13) 0.0193(13) 0.0209(14) 0.0001(11) 0.0002(11) 0.0015(10) C4 0.0129(12) 0.0242(14) 0.0263(15) 0.0009(11) -0.0019(11) 0.0031(11) C5 0.0205(14) 0.0227(14) 0.0210(14) -0.0013(11) 0.0004(11) 0.0064(11) C6 0.0192(13) 0.0230(14) 0.0158(13) -0.0006(11) 0.0017(11) 0.0028(11) C7 0.0244(14) 0.0229(14) 0.0183(14) -0.0020(11) 0.0022(11) 0.0067(11) C8 0.0251(14) 0.0175(13) 0.0121(13) 0.0005(10) 0.0008(11) 0.0011(11) C9 0.0249(14) 0.0192(13) 0.0162(13) -0.0029(11) -0.0007(11) 0.0026(11) C10 0.0238(14) 0.0204(13) 0.0169(13) -0.0033(11) -0.0005(11) 0.0014(11) C11 0.0185(13) 0.0169(12) 0.0154(13) 0.0013(10) -0.0019(10) 0.0001(10) C12 0.0175(12) 0.0147(12) 0.0130(12) 0.0019(10) 0.0014(10) 0.0002(10) C13 0.0226(14) 0.0277(15) 0.0240(15) -0.0070(12) -0.0038(12) 0.0030(12) C14 0.0294(16) 0.0382(18) 0.0214(15) -0.0017(13) 0.0000(13) 0.0034(14) C15 0.0194(14) 0.0206(15) 0.053(2) 0.0059(14) -0.0008(14) -0.0025(12) C16 0.0314(18) 0.0360(19) 0.062(2) 0.0240(18) 0.0086(17) 0.0002(15) C17 0.0232(14) 0.0236(14) 0.0215(15) -0.0009(11) -0.0035(11) 0.0067(11) C18 0.047(2) 0.0243(16) 0.0361(19) -0.0020(14) -0.0085(16) 0.0091(14) C19 0.0251(15) 0.0383(18) 0.0244(16) 0.0030(13) 0.0037(13) 0.0107(13) C20 0.0215(15) 0.052(2) 0.0352(19) 0.0016(16) 0.0067(14) 0.0094(15) C21 0.0310(16) 0.0202(14) 0.0261(16) -0.0018(12) -0.0021(13) 0.0032(12) C22 0.0375(18) 0.0216(15) 0.0368(19) -0.0064(13) -0.0028(15) 0.0019(13) C23 0.0291(15) 0.0271(15) 0.0166(14) -0.0004(11) 0.0024(12) 0.0009(12) C24 0.0393(19) 0.0413(19) 0.0233(16) -0.0011(14) 0.0100(14) 0.0036(15) C25 0.0169(13) 0.0236(14) 0.0205(14) -0.0022(11) -0.0003(11) 0.0003(11) C26 0.0327(16) 0.0243(15) 0.0234(15) 0.0017(12) 0.0037(13) -0.0056(13) C27 0.0231(14) 0.0185(13) 0.0169(13) 0.0010(10) -0.0049(11) 0.0026(11) C28 0.0320(16) 0.0189(13) 0.0200(15) 0.0021(11) -0.0017(12) 0.0013(12) C29 0.0146(12) 0.0133(12) 0.0142(12) 0.0012(9) 0.0002(10) 0.0007(9) C30 0.0140(12) 0.0126(11) 0.0155(13) 0.0036(10) 0.0008(10) -0.0004(9) C31 0.0129(12) 0.0167(12) 0.0164(13) 0.0004(10) -0.0016(10) -0.0015(10) C32 0.0175(13) 0.0182(13) 0.0196(14) -0.0035(10) -0.0027(11) -0.0004(10) C33 0.0191(13) 0.0169(12) 0.0146(13) -0.0011(10) -0.0017(10) 0.0003(10) C34 0.0181(12) 0.0125(11) 0.0141(13) 0.0013(10) -0.0009(10) -0.0009(10) C35 0.0167(12) 0.0172(12) 0.0157(13) -0.0011(10) 0.0021(10) 0.0006(10) C36 0.0141(12) 0.0155(12) 0.0176(13) 0.0009(10) -0.0002(10) 0.0002(10) C37 0.0146(12) 0.0193(13) 0.0195(14) -0.0033(10) -0.0014(10) 0.0016(10) C38 0.0166(13) 0.0187(13) 0.0209(14) -0.0010(11) -0.0036(11) 0.0014(10) C39 0.0164(12) 0.0145(12) 0.0165(13) -0.0018(10) -0.0021(10) -0.0004(10) C40 0.0169(12) 0.0128(11) 0.0146(13) 0.0016(10) -0.0004(10) -0.0018(10) C41 0.0197(13) 0.0195(13) 0.0191(14) -0.0004(11) -0.0050(11) 0.0040(11) C42 0.0253(15) 0.0325(17) 0.0374(18) -0.0079(14) -0.0132(14) 0.0101(13) C43 0.0184(13) 0.0227(14) 0.0222(14) -0.0027(11) 0.0020(11) -0.0072(11) C44 0.0328(16) 0.0257(15) 0.0244(16) 0.0012(12) 0.0034(13) -0.0109(13) C45 0.0268(15) 0.0248(14) 0.0171(14) 0.0007(11) -0.0027(11) 0.0025(12) C46 0.0368(18) 0.0416(19) 0.0247(17) 0.0070(14) 0.0048(14) 0.0037(15) C47 0.0193(13) 0.0175(13) 0.0173(13) -0.0038(10) -0.0005(11) 0.0015(10) C48 0.0257(15) 0.0239(14) 0.0231(15) -0.0078(12) -0.0029(12) 0.0000(12) C49 0.0155(13) 0.0319(16) 0.0240(15) -0.0047(12) 0.0026(11) -0.0023(12) C50 0.0092(13) 0.055(2) 0.062(2) 0.0215(19) 0.0057(15) -0.0063(14) C51 0.0206(14) 0.0262(15) 0.0302(16) -0.0081(12) -0.0060(12) 0.0080(12) C52 0.0352(18) 0.0206(15) 0.047(2) -0.0032(14) -0.0089(15) 0.0037(13) C53 0.0177(13) 0.0152(12) 0.0231(14) -0.0018(10) -0.0010(11) 0.0013(10) C54 0.0214(14) 0.0216(14) 0.0396(18) -0.0057(13) -0.0066(13) 0.0004(12) C55 0.0175(13) 0.0226(13) 0.0161(13) -0.0016(11) -0.0020(10) 0.0003(11) C56 0.0289(15) 0.0230(14) 0.0194(14) 0.0043(11) -0.0009(12) 0.0033(12) C57 0.0149(12) 0.0197(13) 0.0140(13) 0.0017(10) -0.0005(10) -0.0028(10) C58 0.0167(12) 0.0174(12) 0.0152(13) -0.0010(10) 0.0028(10) 0.0021(10) C59 0.0191(13) 0.0142(12) 0.0180(13) 0.0019(10) -0.0008(10) -0.0005(10) Cl2 0.0619(7) 0.0869(8) 0.0487(6) 0.0221(6) -0.0156(5) -0.0379(6) Cl3A 0.0516(12) 0.1009(14) 0.155(2) -0.0607(16) -0.0396(12) 0.0166(11) C60A 0.055(3) 0.097(4) 0.096(4) -0.049(3) -0.011(3) 0.005(3) Cl3B 0.0516(12) 0.1009(14) 0.155(2) -0.0607(16) -0.0396(12) 0.0166(11) C60B 0.055(3) 0.097(4) 0.096(4) -0.049(3) -0.011(3) 0.005(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 2.2286(7) . ? Au1 Cl1 2.2860(7) . ? P1 C29 1.842(3) . ? P1 Si1 2.0832(10) . ? Si1 C57 1.850(3) . ? Si1 C1 1.874(3) . ? C1 C12 1.421(4) . ? C1 C2 1.426(4) . ? C2 C6 1.398(4) . ? C2 C3 1.529(4) . ? C3 C13 1.538(4) . ? C3 C15 1.549(4) . ? C3 C4 1.562(4) . ? C4 C5 1.556(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.520(4) . ? C5 C19 1.549(4) . ? C5 C17 1.552(4) . ? C6 C7 1.387(4) . ? C7 C8 1.394(4) . ? C7 H7 0.9500 . ? C8 C12 1.391(4) . ? C8 C9 1.516(4) . ? C9 C21 1.539(4) . ? C9 C23 1.548(4) . ? C9 C10 1.552(4) . ? C10 C11 1.552(4) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.536(4) . ? C11 C25 1.540(4) . ? C11 C27 1.542(4) . ? C13 C14 1.522(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.521(5) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.516(4) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.529(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.532(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.517(4) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.530(4) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.522(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.418(4) . ? C29 C40 1.419(3) . ? C30 C34 1.393(4) . ? C30 C31 1.543(3) . ? C31 C41 1.545(4) . ? C31 C43 1.548(4) . ? C31 C32 1.559(4) . ? C32 C33 1.547(4) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.521(3) . ? C33 C47 1.541(4) . ? C33 C45 1.546(4) . ? C34 C35 1.388(4) . ? C35 C36 1.384(4) . ? C35 H35 0.9500 . ? C36 C40 1.395(4) . ? C36 C37 1.515(4) . ? C37 C38 1.545(4) . ? C37 C49 1.546(4) . ? C37 C51 1.549(4) . ? C38 C39 1.557(4) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.540(3) . ? C39 C55 1.543(4) . ? C39 C53 1.551(4) . ? C41 C42 1.526(4) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C44 1.524(4) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.519(4) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.527(4) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C50 1.529(4) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C52 1.523(5) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.538(4) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.534(4) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 C59 1.393(4) 3_556 ? C57 C58 1.405(4) . ? C58 C59 1.388(4) . ? C58 H58 0.9500 . ? C59 C57 1.393(4) 3_556 ? C59 H59 0.9500 . ? Cl2 C60A 1.707(5) . ? Cl3A C60A 1.729(4) . ? C60A H60A 0.9900 . ? C60A H60B 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 Cl1 177.32(3) . . ? C29 P1 Si1 118.01(9) . . ? C29 P1 Au1 121.44(8) . . ? Si1 P1 Au1 120.20(4) . . ? C57 Si1 C1 114.35(12) . . ? C57 Si1 P1 121.14(9) . . ? C1 Si1 P1 124.47(9) . . ? C12 C1 C2 117.2(2) . . ? C12 C1 Si1 121.36(19) . . ? C2 C1 Si1 121.14(19) . . ? C6 C2 C1 120.4(2) . . ? C6 C2 C3 110.4(2) . . ? C1 C2 C3 129.0(2) . . ? C2 C3 C13 115.0(2) . . ? C2 C3 C15 110.0(2) . . ? C13 C3 C15 106.7(2) . . ? C2 C3 C4 103.7(2) . . ? C13 C3 C4 111.9(2) . . ? C15 C3 C4 109.5(2) . . ? C5 C4 C3 109.1(2) . . ? C5 C4 H4A 109.9 . . ? C3 C4 H4A 109.9 . . ? C5 C4 H4B 109.9 . . ? C3 C4 H4B 109.9 . . ? H4A C4 H4B 108.3 . . ? C6 C5 C19 110.7(2) . . ? C6 C5 C17 111.3(2) . . ? C19 C5 C17 111.3(2) . . ? C6 C5 C4 102.2(2) . . ? C19 C5 C4 111.3(2) . . ? C17 C5 C4 109.7(2) . . ? C7 C6 C2 121.0(3) . . ? C7 C6 C5 125.6(2) . . ? C2 C6 C5 113.3(2) . . ? C6 C7 C8 119.4(3) . . ? C6 C7 H7 120.3 . . ? C8 C7 H7 120.3 . . ? C12 C8 C7 120.6(2) . . ? C12 C8 C9 113.5(2) . . ? C7 C8 C9 125.8(2) . . ? C8 C9 C21 112.2(2) . . ? C8 C9 C23 110.2(2) . . ? C21 C9 C23 111.1(2) . . ? C8 C9 C10 102.4(2) . . ? C21 C9 C10 110.9(2) . . ? C23 C9 C10 109.8(2) . . ? C11 C10 C9 109.4(2) . . ? C11 C10 H10A 109.8 . . ? C9 C10 H10A 109.8 . . ? C11 C10 H10B 109.8 . . ? C9 C10 H10B 109.8 . . ? H10A C10 H10B 108.2 . . ? C12 C11 C25 111.3(2) . . ? C12 C11 C27 113.3(2) . . ? C25 C11 C27 107.5(2) . . ? C12 C11 C10 103.7(2) . . ? C25 C11 C10 110.9(2) . . ? C27 C11 C10 110.2(2) . . ? C8 C12 C1 121.0(2) . . ? C8 C12 C11 110.1(2) . . ? C1 C12 C11 128.9(2) . . ? C14 C13 C3 117.7(2) . . ? C14 C13 H13A 107.9 . . ? C3 C13 H13A 107.9 . . ? C14 C13 H13B 107.9 . . ? C3 C13 H13B 107.9 . . ? H13A C13 H13B 107.2 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C3 116.7(3) . . ? C16 C15 H15A 108.1 . . ? C3 C15 H15A 108.1 . . ? C16 C15 H15B 108.1 . . ? C3 C15 H15B 108.1 . . ? H15A C15 H15B 107.3 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 C5 116.9(2) . . ? C18 C17 H17A 108.1 . . ? C5 C17 H17A 108.1 . . ? C18 C17 H17B 108.1 . . ? C5 C17 H17B 108.1 . . ? H17A C17 H17B 107.3 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C5 114.1(3) . . ? C20 C19 H19A 108.7 . . ? C5 C19 H19A 108.7 . . ? C20 C19 H19B 108.7 . . ? C5 C19 H19B 108.7 . . ? H19A C19 H19B 107.6 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C9 114.1(2) . . ? C22 C21 H21A 108.7 . . ? C9 C21 H21A 108.7 . . ? C22 C21 H21B 108.7 . . ? C9 C21 H21B 108.7 . . ? H21A C21 H21B 107.6 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C24 C23 C9 117.8(3) . . ? C24 C23 H23A 107.9 . . ? C9 C23 H23A 107.9 . . ? C24 C23 H23B 107.9 . . ? C9 C23 H23B 107.9 . . ? H23A C23 H23B 107.2 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 C11 116.5(2) . . ? C26 C25 H25A 108.2 . . ? C11 C25 H25A 108.2 . . ? C26 C25 H25B 108.2 . . ? C11 C25 H25B 108.2 . . ? H25A C25 H25B 107.3 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C11 115.9(2) . . ? C28 C27 H27A 108.3 . . ? C11 C27 H27A 108.3 . . ? C28 C27 H27B 108.3 . . ? C11 C27 H27B 108.3 . . ? H27A C27 H27B 107.4 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C30 C29 C40 118.2(2) . . ? C30 C29 P1 119.99(19) . . ? C40 C29 P1 121.66(19) . . ? C34 C30 C29 120.3(2) . . ? C34 C30 C31 109.8(2) . . ? C29 C30 C31 129.8(2) . . ? C30 C31 C41 110.4(2) . . ? C30 C31 C43 113.1(2) . . ? C41 C31 C43 110.6(2) . . ? C30 C31 C32 102.3(2) . . ? C41 C31 C32 110.8(2) . . ? C43 C31 C32 109.3(2) . . ? C33 C32 C31 108.9(2) . . ? C33 C32 H32A 109.9 . . ? C31 C32 H32A 109.9 . . ? C33 C32 H32B 109.9 . . ? C31 C32 H32B 109.9 . . ? H32A C32 H32B 108.3 . . ? C34 C33 C47 110.7(2) . . ? C34 C33 C45 111.5(2) . . ? C47 C33 C45 111.5(2) . . ? C34 C33 C32 101.1(2) . . ? C47 C33 C32 111.4(2) . . ? C45 C33 C32 110.2(2) . . ? C35 C34 C30 121.1(2) . . ? C35 C34 C33 125.3(2) . . ? C30 C34 C33 113.5(2) . . ? C36 C35 C34 118.7(2) . . ? C36 C35 H35 120.7 . . ? C34 C35 H35 120.7 . . ? C35 C36 C40 122.1(2) . . ? C35 C36 C37 124.1(2) . . ? C40 C36 C37 113.7(2) . . ? C36 C37 C38 101.7(2) . . ? C36 C37 C49 107.7(2) . . ? C38 C37 C49 112.8(2) . . ? C36 C37 C51 112.7(2) . . ? C38 C37 C51 112.3(2) . . ? C49 C37 C51 109.3(2) . . ? C37 C38 C39 109.0(2) . . ? C37 C38 H38A 109.9 . . ? C39 C38 H38A 109.9 . . ? C37 C38 H38B 109.9 . . ? C39 C38 H38B 109.9 . . ? H38A C38 H38B 108.3 . . ? C40 C39 C55 114.6(2) . . ? C40 C39 C53 108.9(2) . . ? C55 C39 C53 110.4(2) . . ? C40 C39 C38 102.7(2) . . ? C55 C39 C38 109.9(2) . . ? C53 C39 C38 110.0(2) . . ? C36 C40 C29 119.3(2) . . ? C36 C40 C39 109.7(2) . . ? C29 C40 C39 131.0(2) . . ? C42 C41 C31 115.2(2) . . ? C42 C41 H41A 108.5 . . ? C31 C41 H41A 108.5 . . ? C42 C41 H41B 108.5 . . ? C31 C41 H41B 108.5 . . ? H41A C41 H41B 107.5 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C44 C43 C31 114.8(2) . . ? C44 C43 H43A 108.6 . . ? C31 C43 H43A 108.6 . . ? C44 C43 H43B 108.6 . . ? C31 C43 H43B 108.6 . . ? H43A C43 H43B 107.5 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 C33 116.3(2) . . ? C46 C45 H45A 108.2 . . ? C33 C45 H45A 108.2 . . ? C46 C45 H45B 108.2 . . ? C33 C45 H45B 108.2 . . ? H45A C45 H45B 107.4 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C48 C47 C33 114.3(2) . . ? C48 C47 H47A 108.7 . . ? C33 C47 H47A 108.7 . . ? C48 C47 H47B 108.7 . . ? C33 C47 H47B 108.7 . . ? H47A C47 H47B 107.6 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C50 C49 C37 115.2(3) . . ? C50 C49 H49A 108.5 . . ? C37 C49 H49A 108.5 . . ? C50 C49 H49B 108.5 . . ? C37 C49 H49B 108.5 . . ? H49A C49 H49B 107.5 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C52 C51 C37 115.8(2) . . ? C52 C51 H51A 108.3 . . ? C37 C51 H51A 108.3 . . ? C52 C51 H51B 108.3 . . ? C37 C51 H51B 108.3 . . ? H51A C51 H51B 107.4 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C54 C53 C39 116.1(2) . . ? C54 C53 H53A 108.3 . . ? C39 C53 H53A 108.3 . . ? C54 C53 H53B 108.3 . . ? C39 C53 H53B 108.3 . . ? H53A C53 H53B 107.4 . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C56 C55 C39 115.0(2) . . ? C56 C55 H55A 108.5 . . ? C39 C55 H55A 108.5 . . ? C56 C55 H55B 108.5 . . ? C39 C55 H55B 108.5 . . ? H55A C55 H55B 107.5 . . ? C55 C56 H56A 109.5 . . ? C55 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C55 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C59 C57 C58 118.8(2) 3_556 . ? C59 C57 Si1 122.9(2) 3_556 . ? C58 C57 Si1 118.3(2) . . ? C59 C58 C57 121.0(2) . . ? C59 C58 H58 119.5 . . ? C57 C58 H58 119.5 . . ? C58 C59 C57 120.2(2) . 3_556 ? C58 C59 H59 119.9 . . ? C57 C59 H59 119.9 3_556 . ? Cl2 C60A Cl3A 112.4(3) . . ? Cl2 C60A H60A 109.1 . . ? Cl3A C60A H60A 109.1 . . ? Cl2 C60A H60B 109.1 . . ? Cl3A C60A H60B 109.1 . . ? H60A C60A H60B 107.9 . . ? 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 C29 P1 Si1 C57 -4.75(14) . . . . ? Au1 P1 Si1 C57 -178.17(10) . . . . ? C29 P1 Si1 C1 177.45(13) . . . . ? Au1 P1 Si1 C1 4.03(12) . . . . ? C57 Si1 C1 C12 91.7(2) . . . . ? P1 Si1 C1 C12 -90.3(2) . . . . ? C57 Si1 C1 C2 -81.9(2) . . . . ? P1 Si1 C1 C2 96.0(2) . . . . ? C12 C1 C2 C6 -4.7(4) . . . . ? Si1 C1 C2 C6 169.3(2) . . . . ? C12 C1 C2 C3 169.2(3) . . . . ? Si1 C1 C2 C3 -16.9(4) . . . . ? C6 C2 C3 C13 -123.3(3) . . . . ? C1 C2 C3 C13 62.4(4) . . . . ? C6 C2 C3 C15 116.3(3) . . . . ? C1 C2 C3 C15 -58.0(4) . . . . ? C6 C2 C3 C4 -0.7(3) . . . . ? C1 C2 C3 C4 -175.0(3) . . . . ? C2 C3 C4 C5 -6.3(3) . . . . ? C13 C3 C4 C5 118.3(3) . . . . ? C15 C3 C4 C5 -123.6(3) . . . . ? C3 C4 C5 C6 10.2(3) . . . . ? C3 C4 C5 C19 128.4(2) . . . . ? C3 C4 C5 C17 -108.0(3) . . . . ? C1 C2 C6 C7 4.9(4) . . . . ? C3 C2 C6 C7 -170.1(3) . . . . ? C1 C2 C6 C5 -177.3(2) . . . . ? C3 C2 C6 C5 7.8(3) . . . . ? C19 C5 C6 C7 48.0(4) . . . . ? C17 C5 C6 C7 -76.4(4) . . . . ? C4 C5 C6 C7 166.6(3) . . . . ? C19 C5 C6 C2 -129.7(3) . . . . ? C17 C5 C6 C2 105.9(3) . . . . ? C4 C5 C6 C2 -11.2(3) . . . . ? C2 C6 C7 C8 0.4(4) . . . . ? C5 C6 C7 C8 -177.2(3) . . . . ? C6 C7 C8 C12 -5.7(4) . . . . ? C6 C7 C8 C9 172.4(3) . . . . ? C12 C8 C9 C21 -128.4(3) . . . . ? C7 C8 C9 C21 53.3(4) . . . . ? C12 C8 C9 C23 107.2(3) . . . . ? C7 C8 C9 C23 -71.0(3) . . . . ? C12 C8 C9 C10 -9.5(3) . . . . ? C7 C8 C9 C10 172.2(3) . . . . ? C8 C9 C10 C11 7.1(3) . . . . ? C21 C9 C10 C11 127.0(2) . . . . ? C23 C9 C10 C11 -109.9(3) . . . . ? C9 C10 C11 C12 -2.9(3) . . . . ? C9 C10 C11 C25 -122.4(2) . . . . ? C9 C10 C11 C27 118.6(2) . . . . ? C7 C8 C12 C1 5.8(4) . . . . ? C9 C8 C12 C1 -172.6(2) . . . . ? C7 C8 C12 C11 -173.5(2) . . . . ? C9 C8 C12 C11 8.2(3) . . . . ? C2 C1 C12 C8 -0.6(4) . . . . ? Si1 C1 C12 C8 -174.5(2) . . . . ? C2 C1 C12 C11 178.5(2) . . . . ? Si1 C1 C12 C11 4.6(4) . . . . ? C25 C11 C12 C8 116.2(3) . . . . ? C27 C11 C12 C8 -122.5(3) . . . . ? C10 C11 C12 C8 -3.0(3) . . . . ? C25 C11 C12 C1 -63.0(3) . . . . ? C27 C11 C12 C1 58.3(4) . . . . ? C10 C11 C12 C1 177.8(3) . . . . ? C2 C3 C13 C14 63.8(3) . . . . ? C15 C3 C13 C14 -173.9(2) . . . . ? C4 C3 C13 C14 -54.2(3) . . . . ? C2 C3 C15 C16 -48.5(3) . . . . ? C13 C3 C15 C16 -173.8(3) . . . . ? C4 C3 C15 C16 64.8(3) . . . . ? C6 C5 C17 C18 67.5(3) . . . . ? C19 C5 C17 C18 -56.5(4) . . . . ? C4 C5 C17 C18 179.9(3) . . . . ? C6 C5 C19 C20 -179.6(3) . . . . ? C17 C5 C19 C20 -55.3(4) . . . . ? C4 C5 C19 C20 67.5(3) . . . . ? C8 C9 C21 C22 -179.7(3) . . . . ? C23 C9 C21 C22 -55.8(3) . . . . ? C10 C9 C21 C22 66.5(3) . . . . ? C8 C9 C23 C24 68.8(3) . . . . ? C21 C9 C23 C24 -56.2(3) . . . . ? C10 C9 C23 C24 -179.2(3) . . . . ? C12 C11 C25 C26 -59.5(3) . . . . ? C27 C11 C25 C26 175.9(2) . . . . ? C10 C11 C25 C26 55.3(3) . . . . ? C12 C11 C27 C28 51.1(3) . . . . ? C25 C11 C27 C28 174.4(2) . . . . ? C10 C11 C27 C28 -64.6(3) . . . . ? Si1 P1 C29 C30 94.0(2) . . . . ? Au1 P1 C29 C30 -92.7(2) . . . . ? Si1 P1 C29 C40 -90.7(2) . . . . ? Au1 P1 C29 C40 82.6(2) . . . . ? C40 C29 C30 C34 5.6(4) . . . . ? P1 C29 C30 C34 -178.97(19) . . . . ? C40 C29 C30 C31 -171.4(2) . . . . ? P1 C29 C30 C31 4.1(4) . . . . ? C34 C30 C31 C41 108.7(2) . . . . ? C29 C30 C31 C41 -74.0(3) . . . . ? C34 C30 C31 C43 -126.7(2) . . . . ? C29 C30 C31 C43 50.5(4) . . . . ? C34 C30 C31 C32 -9.3(3) . . . . ? C29 C30 C31 C32 168.0(3) . . . . ? C30 C31 C32 C33 18.9(3) . . . . ? C41 C31 C32 C33 -98.9(3) . . . . ? C43 C31 C32 C33 139.0(2) . . . . ? C31 C32 C33 C34 -20.7(3) . . . . ? C31 C32 C33 C47 -138.3(2) . . . . ? C31 C32 C33 C45 97.4(3) . . . . ? C29 C30 C34 C35 -2.8(4) . . . . ? C31 C30 C34 C35 174.7(2) . . . . ? C29 C30 C34 C33 178.5(2) . . . . ? C31 C30 C34 C33 -3.9(3) . . . . ? C47 C33 C34 C35 -45.2(3) . . . . ? C45 C33 C34 C35 79.6(3) . . . . ? C32 C33 C34 C35 -163.3(3) . . . . ? C47 C33 C34 C30 133.4(2) . . . . ? C45 C33 C34 C30 -101.8(3) . . . . ? C32 C33 C34 C30 15.3(3) . . . . ? C30 C34 C35 C36 -1.7(4) . . . . ? C33 C34 C35 C36 176.8(2) . . . . ? C34 C35 C36 C40 3.3(4) . . . . ? C34 C35 C36 C37 -178.7(2) . . . . ? C35 C36 C37 C38 170.3(3) . . . . ? C40 C36 C37 C38 -11.5(3) . . . . ? C35 C36 C37 C49 -70.9(3) . . . . ? C40 C36 C37 C49 107.3(3) . . . . ? C35 C36 C37 C51 49.8(4) . . . . ? C40 C36 C37 C51 -132.0(3) . . . . ? C36 C37 C38 C39 17.4(3) . . . . ? C49 C37 C38 C39 -97.7(3) . . . . ? C51 C37 C38 C39 138.2(2) . . . . ? C37 C38 C39 C40 -17.0(3) . . . . ? C37 C38 C39 C55 -139.4(2) . . . . ? C37 C38 C39 C53 98.8(2) . . . . ? C35 C36 C40 C29 -0.5(4) . . . . ? C37 C36 C40 C29 -178.6(2) . . . . ? C35 C36 C40 C39 179.3(2) . . . . ? C37 C36 C40 C39 1.1(3) . . . . ? C30 C29 C40 C36 -4.0(4) . . . . ? P1 C29 C40 C36 -179.34(19) . . . . ? C30 C29 C40 C39 176.4(2) . . . . ? P1 C29 C40 C39 1.0(4) . . . . ? C55 C39 C40 C36 129.0(2) . . . . ? C53 C39 C40 C36 -106.8(2) . . . . ? C38 C39 C40 C36 9.8(3) . . . . ? C55 C39 C40 C29 -51.3(4) . . . . ? C53 C39 C40 C29 72.8(3) . . . . ? C38 C39 C40 C29 -170.5(3) . . . . ? C30 C31 C41 C42 -178.7(2) . . . . ? C43 C31 C41 C42 55.3(3) . . . . ? C32 C31 C41 C42 -66.1(3) . . . . ? C30 C31 C43 C44 40.6(3) . . . . ? C41 C31 C43 C44 165.0(2) . . . . ? C32 C31 C43 C44 -72.7(3) . . . . ? C34 C33 C45 C46 -67.0(3) . . . . ? C47 C33 C45 C46 57.3(3) . . . . ? C32 C33 C45 C46 -178.5(2) . . . . ? C34 C33 C47 C48 -178.7(2) . . . . ? C45 C33 C47 C48 56.6(3) . . . . ? C32 C33 C47 C48 -67.0(3) . . . . ? C36 C37 C49 C50 -176.5(3) . . . . ? C38 C37 C49 C50 -65.0(3) . . . . ? C51 C37 C49 C50 60.7(3) . . . . ? C36 C37 C51 C52 50.0(3) . . . . ? C38 C37 C51 C52 -64.3(3) . . . . ? C49 C37 C51 C52 169.8(2) . . . . ? C40 C39 C53 C54 176.1(2) . . . . ? C55 C39 C53 C54 -57.3(3) . . . . ? C38 C39 C53 C54 64.2(3) . . . . ? C40 C39 C55 C56 -48.0(3) . . . . ? C53 C39 C55 C56 -171.5(2) . . . . ? C38 C39 C55 C56 67.0(3) . . . . ? C1 Si1 C57 C59 177.5(2) . . . 3_556 ? P1 Si1 C57 C59 -0.5(3) . . . 3_556 ? C1 Si1 C57 C58 -2.8(2) . . . . ? P1 Si1 C57 C58 179.24(17) . . . . ? C59 C57 C58 C59 -0.7(4) 3_556 . . . ? Si1 C57 C58 C59 179.6(2) . . . . ? C57 C58 C59 C57 0.7(4) . . . 3_556 ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 2.160 _refine_diff_density_min -0.879 _refine_diff_density_rms 0.095 #========================================= # End of CIF #=========================================