#Supplementary Material (ESI) for Chemical Communications #This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Lawrence Dahl' _publ_contact_author_address ; Department of Chemistry University of Wisconsin-Madison Madison WI 53706 UNITED STATES OF AMERICA ; _publ_contact_author_email DAHL@CHEM.WISC.EDU _publ_section_title ; Structural/bonding insights from new geometrical varieties of two Pt-Au carbonyl/phosphine clusters, [Pt3(AuPPh3)5(?2-CO)2L3]+ (L3 = (CO)2PPh3) and [(?6-Au){Pt3(?2-CO)3L4} 2]+ (L = PMe3) ; loop_ _publ_author_name 'Lawrence Dahl' 'N.de Silva' 'Jeffrey W. Laufenberg' data_dahl207c _database_code_depnum_ccdc_archive 'CCDC 605765' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '[Pt3Au5(PPh3)6(CO)4]Cl.1.5CH3OH.0.5H2O' _chemical_formula_sum 'C113.50 H97 Au5 Cl O6 P6 Pt3' _chemical_formula_weight 3330.26 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.8977(7) _cell_length_b 20.4138(10) _cell_length_c 20.8782(10) _cell_angle_alpha 89.765(2) _cell_angle_beta 75.475(2) _cell_angle_gamma 75.352(2) _cell_volume 5536.4(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour 'dark brown' _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.009 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3114 _exptl_absorpt_coefficient_mu 10.534 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.1335 _exptl_absorpt_correction_T_max 0.2158 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19756 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_sigmaI/netI 0.0814 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.01 _diffrn_reflns_theta_max 23.28 _reflns_number_total 15099 _reflns_number_gt 11486 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0889P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15099 _refine_ls_number_parameters 1216 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0730 _refine_ls_R_factor_gt 0.0516 _refine_ls_wR_factor_ref 0.1563 _refine_ls_wR_factor_gt 0.1373 _refine_ls_goodness_of_fit_ref 0.993 _refine_ls_restrained_S_all 1.057 _refine_ls_shift/su_max 0.056 _refine_ls_shift/su_mean 0.004 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 Pt1 Pt 0.02208(5) 0.70048(3) 0.33722(3) 0.01708(17) Uani 1 1 d . . . Pt2 Pt 0.11393(5) 0.80012(3) 0.35631(3) 0.02464(18) Uani 1 1 d . . . Pt3 Pt -0.09508(5) 0.82543(3) 0.38567(3) 0.01770(17) Uani 1 1 d . . . Au1 Au 0.01040(5) 0.73906(3) 0.46782(3) 0.02114(17) Uani 1 1 d . . . Au2 Au 0.19857(5) 0.66317(3) 0.38257(3) 0.02146(17) Uani 1 1 d . . . Au3 Au 0.21047(5) 0.69240(3) 0.25087(3) 0.02321(18) Uani 1 1 d . . . Au4 Au 0.03280(5) 0.66207(3) 0.21412(3) 0.02457(18) Uani 1 1 d . . . Au5 Au 0.03182(5) 0.79828(3) 0.24428(3) 0.02238(17) Uani 1 1 d . . . C1 C 0.0212(14) 0.6097(9) 0.3493(8) 0.027(4) Uani 1 1 d . . . O1 O 0.0245(11) 0.5535(6) 0.3592(8) 0.049(4) Uani 1 1 d . . . C2 C 0.2307(15) 0.8310(8) 0.3444(10) 0.031(5) Uani 1 1 d . . . O2 O 0.3056(10) 0.8479(6) 0.3328(7) 0.037(3) Uani 1 1 d . . . C3 C -0.0051(14) 0.8875(9) 0.3971(9) 0.031(4) Uani 1 1 d . . . O3 O -0.0037(9) 0.9398(6) 0.4200(7) 0.039(3) Uani 1 1 d . . . C4 C -0.1390(14) 0.7469(8) 0.3542(9) 0.027(4) Uani 1 1 d . . . O4 O -0.2079(9) 0.7281(5) 0.3458(6) 0.031(3) Uani 1 1 d . . . Cl1 Cl 0.7193(4) 0.7415(4) 0.8696(3) 0.0685(18) Uani 1 1 d . . . P1 P -0.0298(3) 0.7515(2) 0.5813(2) 0.0215(10) Uani 1 1 d . . . C5 C -0.1068(13) 0.6922(7) 0.6177(9) 0.023(4) Uani 1 1 d . . . C6 C -0.1084(14) 0.6406(8) 0.5768(10) 0.035(5) Uani 1 1 d . . . H6A H -0.0700 0.6366 0.5318 0.042 Uiso 1 1 calc R . . C7 C -0.1642(12) 0.5941(9) 0.5990(10) 0.029(4) Uani 1 1 d . . . H7A H -0.1610 0.5569 0.5706 0.035 Uiso 1 1 calc R . . C8 C -0.2241(14) 0.6028(9) 0.6625(11) 0.039(5) Uani 1 1 d . . . H8A H -0.2642 0.5718 0.6780 0.046 Uiso 1 1 calc R . . C9 C -0.2278(13) 0.6546(9) 0.7040(9) 0.031(5) Uani 1 1 d . . . H9A H -0.2701 0.6602 0.7481 0.038 Uiso 1 1 calc R . . C10 C -0.1671(13) 0.7008(9) 0.6803(9) 0.028(4) Uani 1 1 d . . . H10B H -0.1690 0.7376 0.7087 0.034 Uiso 1 1 calc R . . C11 C 0.0823(15) 0.7391(8) 0.6156(9) 0.029(4) Uani 1 1 d . . . C12 C 0.0716(16) 0.7384(11) 0.6842(11) 0.047(6) Uani 1 1 d . . . H12A H 0.0069 0.7373 0.7127 0.056 Uiso 1 1 calc R . . C13 C 0.1516(16) 0.7391(11) 0.7117(10) 0.045(6) Uani 1 1 d . . . H13A H 0.1428 0.7393 0.7583 0.054 Uiso 1 1 calc R . . C14 C 0.2456(14) 0.7396(8) 0.6688(10) 0.032(5) Uani 1 1 d . . . H14A H 0.3023 0.7394 0.6866 0.039 Uiso 1 1 calc R . . C15 C 0.2585(13) 0.7404(8) 0.6023(10) 0.028(4) Uani 1 1 d . . . H15A H 0.3231 0.7411 0.5736 0.034 Uiso 1 1 calc R . . C16 C 0.1747(13) 0.7401(8) 0.5766(9) 0.025(4) Uani 1 1 d . . . H16A H 0.1835 0.7407 0.5300 0.030 Uiso 1 1 calc R . . C17 C -0.1043(13) 0.8353(8) 0.6175(8) 0.021(4) Uani 1 1 d . . . C18 C -0.0540(15) 0.8846(9) 0.6216(11) 0.043(5) Uani 1 1 d . . . H18A H 0.0185 0.8747 0.6045 0.052 Uiso 1 1 calc R . . C19 C -0.1085(18) 0.9489(10) 0.6507(11) 0.049(6) Uani 1 1 d . . . H19A H -0.0724 0.9820 0.6537 0.058 Uiso 1 1 calc R . . C20 C -0.2142(18) 0.9652(9) 0.6752(10) 0.043(5) Uani 1 1 d . . . H20A H -0.2506 1.0089 0.6958 0.051 Uiso 1 1 calc R . . C21 C -0.2653(16) 0.9178(9) 0.6696(9) 0.035(5) Uani 1 1 d . . . H21A H -0.3381 0.9287 0.6854 0.042 Uiso 1 1 calc R . . C22 C -0.2122(14) 0.8540(9) 0.6413(9) 0.031(4) Uani 1 1 d . . . H22A H -0.2494 0.8217 0.6378 0.038 Uiso 1 1 calc R . . P2 P 0.3215(3) 0.5948(2) 0.4257(2) 0.0197(10) Uani 1 1 d . . . C23 C 0.2724(12) 0.5757(7) 0.5101(9) 0.023(4) Uani 1 1 d . . . C24 C 0.3266(13) 0.5748(8) 0.5581(9) 0.027(4) Uani 1 1 d . . . H24A H 0.3914 0.5853 0.5467 0.033 Uiso 1 1 calc R . . C25 C 0.2867(14) 0.5584(9) 0.6231(10) 0.038(5) Uani 1 1 d . . . H25A H 0.3240 0.5580 0.6556 0.045 Uiso 1 1 calc R . . C26 C 0.1925(14) 0.5427(8) 0.6395(10) 0.036(5) Uani 1 1 d . . . H26A H 0.1656 0.5310 0.6832 0.043 Uiso 1 1 calc R . . C27 C 0.1385(13) 0.5440(9) 0.5936(10) 0.034(5) Uani 1 1 d . . . H27A H 0.0738 0.5336 0.6059 0.041 Uiso 1 1 calc R . . C28 C 0.1756(13) 0.5603(8) 0.5290(11) 0.038(5) Uani 1 1 d . . . H28A H 0.1363 0.5610 0.4976 0.045 Uiso 1 1 calc R . . C29 C 0.4217(13) 0.6365(8) 0.4260(8) 0.025(4) Uani 1 1 d . . . C30 C 0.5227(13) 0.6003(9) 0.4239(9) 0.029(4) Uani 1 1 d . . . H30A H 0.5406 0.5521 0.4223 0.035 Uiso 1 1 calc R . . C31 C 0.5965(14) 0.6348(9) 0.4242(9) 0.034(5) Uani 1 1 d . . . H31A H 0.6649 0.6094 0.4217 0.041 Uiso 1 1 calc R . . C32 C 0.5751(14) 0.7034(9) 0.4280(9) 0.033(5) Uani 1 1 d . . . H32A H 0.6269 0.7256 0.4293 0.040 Uiso 1 1 calc R . . C33 C 0.4739(13) 0.7411(10) 0.4298(10) 0.037(5) Uani 1 1 d . . . H33A H 0.4568 0.7892 0.4316 0.044 Uiso 1 1 calc R . . C34 C 0.3990(13) 0.7064(8) 0.4289(9) 0.027(4) Uani 1 1 d . . . H34A H 0.3309 0.7317 0.4304 0.032 Uiso 1 1 calc R . . C35 C 0.3871(12) 0.5125(8) 0.3821(9) 0.021(4) Uani 1 1 d . . . C36 C 0.4105(14) 0.4537(8) 0.4155(10) 0.031(4) Uani 1 1 d . . . H36A H 0.3903 0.4560 0.4626 0.037 Uiso 1 1 calc R . . C37 C 0.4629(13) 0.3915(8) 0.3807(9) 0.027(4) Uani 1 1 d . . . H37A H 0.4765 0.3517 0.4043 0.032 Uiso 1 1 calc R . . C38 C 0.4944(14) 0.3875(9) 0.3143(10) 0.035(5) Uani 1 1 d . . . H38A H 0.5314 0.3450 0.2910 0.042 Uiso 1 1 calc R . . C39 C 0.4727(13) 0.4459(9) 0.2789(9) 0.034(5) Uani 1 1 d . . . H39A H 0.4949 0.4433 0.2318 0.041 Uiso 1 1 calc R . . C40 C 0.4181(13) 0.5076(8) 0.3140(9) 0.023(4) Uani 1 1 d . . . H40A H 0.4021 0.5471 0.2904 0.028 Uiso 1 1 calc R . . P3 P 0.3620(3) 0.6460(2) 0.1726(2) 0.0262(11) Uani 1 1 d . . . C41 C 0.3721(12) 0.5576(8) 0.1453(8) 0.023(4) Uani 1 1 d . . . C42 C 0.4476(14) 0.5211(9) 0.0944(9) 0.034(5) Uani 1 1 d . . . H42A H 0.4973 0.5418 0.0689 0.040 Uiso 1 1 calc R . . C43 C 0.4536(14) 0.4537(9) 0.0789(9) 0.037(5) Uani 1 1 d . . . H43A H 0.5082 0.4286 0.0438 0.044 Uiso 1 1 calc R . . C44 C 0.3805(16) 0.4235(9) 0.1143(10) 0.038(5) Uani 1 1 d . . . H44A H 0.3854 0.3773 0.1039 0.045 Uiso 1 1 calc R . . C45 C 0.3003(14) 0.4598(9) 0.1646(9) 0.035(5) Uani 1 1 d . . . H45A H 0.2480 0.4397 0.1877 0.042 Uiso 1 1 calc R . . C46 C 0.2969(13) 0.5263(8) 0.1812(8) 0.028(4) Uani 1 1 d . . . H46A H 0.2435 0.5511 0.2171 0.033 Uiso 1 1 calc R . . C47 C 0.4739(13) 0.6438(9) 0.2030(8) 0.025(4) Uani 1 1 d . . . C48 C 0.5603(14) 0.5874(9) 0.1946(10) 0.038(5) Uani 1 1 d . . . H48A H 0.5625 0.5468 0.1716 0.046 Uiso 1 1 calc R . . C49 C 0.6417(14) 0.5914(10) 0.2199(10) 0.039(5) Uani 1 1 d . . . H49A H 0.6993 0.5532 0.2143 0.047 Uiso 1 1 calc R . . C50 C 0.6406(16) 0.6510(12) 0.2538(10) 0.048(6) Uani 1 1 d . . . H50A H 0.6969 0.6530 0.2712 0.058 Uiso 1 1 calc R . . C51 C 0.5570(14) 0.7066(10) 0.2616(9) 0.036(5) Uani 1 1 d . . . H51A H 0.5557 0.7470 0.2845 0.043 Uiso 1 1 calc R . . C52 C 0.4761(14) 0.7038(10) 0.2368(9) 0.034(5) Uani 1 1 d . . . H52A H 0.4197 0.7429 0.2422 0.041 Uiso 1 1 calc R . . C53 C 0.3813(13) 0.6906(8) 0.0971(8) 0.025(4) Uani 1 1 d . . . C54 C 0.2992(16) 0.7224(10) 0.0729(11) 0.048(6) Uani 1 1 d . . . H54A H 0.2327 0.7182 0.0951 0.058 Uiso 1 1 calc R . . C55 C 0.3089(17) 0.7595(10) 0.0187(10) 0.045(5) Uani 1 1 d . . . H55A H 0.2494 0.7832 0.0055 0.054 Uiso 1 1 calc R . . C56 C 0.4076(17) 0.7629(11) -0.0182(11) 0.050(6) Uani 1 1 d . . . H56A H 0.4168 0.7865 -0.0577 0.060 Uiso 1 1 calc R . . C57 C 0.4906(16) 0.7303(10) 0.0059(10) 0.040(5) Uani 1 1 d . . . H57A H 0.5574 0.7334 -0.0170 0.048 Uiso 1 1 calc R . . C58 C 0.4803(15) 0.6942(9) 0.0609(9) 0.035(5) Uani 1 1 d . . . H58A H 0.5394 0.6714 0.0748 0.042 Uiso 1 1 calc R . . P4 P 0.0101(4) 0.6053(2) 0.1280(2) 0.0307(11) Uani 1 1 d . . . C59 C -0.0174(14) 0.5244(9) 0.1522(10) 0.032(5) Uani 1 1 d . . . C60 C -0.0723(16) 0.4939(10) 0.1216(10) 0.045(5) Uani 1 1 d . . . H60A H -0.1079 0.5173 0.0915 0.054 Uiso 1 1 calc R . . C61 C -0.075(2) 0.4255(11) 0.1363(11) 0.064(7) Uani 1 1 d . . . H61A H -0.1074 0.4018 0.1129 0.076 Uiso 1 1 calc R . . C62 C -0.0295(16) 0.3934(10) 0.1847(12) 0.050(6) Uani 1 1 d . . . H62A H -0.0355 0.3493 0.1962 0.061 Uiso 1 1 calc R . . C63 C 0.0226(15) 0.4250(10) 0.2150(11) 0.043(5) Uani 1 1 d . . . H63A H 0.0549 0.4028 0.2471 0.052 Uiso 1 1 calc R . . C64 C 0.0291(14) 0.4903(10) 0.1994(10) 0.042(5) Uani 1 1 d . . . H64A H 0.0659 0.5123 0.2212 0.051 Uiso 1 1 calc R . . C65 C -0.0936(15) 0.6486(9) 0.0947(9) 0.033(5) Uani 1 1 d . . . C66 C -0.1729(15) 0.7013(11) 0.1368(10) 0.042(5) Uani 1 1 d . . . H66A H -0.1704 0.7112 0.1807 0.051 Uiso 1 1 calc R . . C67 C -0.2554(16) 0.7386(12) 0.1114(13) 0.059(7) Uani 1 1 d . . . H67A H -0.3097 0.7733 0.1380 0.071 Uiso 1 1 calc R . . C68 C -0.254(2) 0.7219(14) 0.0456(14) 0.066(8) Uani 1 1 d . . . H68A H -0.3079 0.7475 0.0285 0.079 Uiso 1 1 calc R . . C69 C -0.180(2) 0.6725(13) 0.0048(14) 0.063(7) Uani 1 1 d . . . H69A H -0.1832 0.6627 -0.0390 0.075 Uiso 1 1 calc R . . C70 C -0.0995(16) 0.6362(10) 0.0312(10) 0.041(5) Uani 1 1 d . . . H70A H -0.0465 0.6015 0.0037 0.050 Uiso 1 1 calc R . . C71 C 0.1190(13) 0.5823(9) 0.0542(9) 0.032(5) Uani 1 1 d . . . C72 C 0.1505(15) 0.6350(11) 0.0199(10) 0.044(5) Uani 1 1 d . . . H72A H 0.1147 0.6808 0.0342 0.052 Uiso 1 1 calc R . . C73 C 0.2344(17) 0.6207(13) -0.0354(11) 0.056(6) Uani 1 1 d . . . H73A H 0.2569 0.6567 -0.0582 0.068 Uiso 1 1 calc R . . C74 C 0.2833(17) 0.5564(13) -0.0564(11) 0.056(6) Uani 1 1 d . . . H74A H 0.3395 0.5465 -0.0948 0.067 Uiso 1 1 calc R . . C75 C 0.2520(18) 0.5049(13) -0.0223(10) 0.055(6) Uani 1 1 d . . . H75A H 0.2859 0.4595 -0.0390 0.066 Uiso 1 1 calc R . . C76 C 0.1756(15) 0.5154(10) 0.0337(9) 0.038(5) Uani 1 1 d . . . H76A H 0.1605 0.4785 0.0587 0.046 Uiso 1 1 calc R . . P5 P 0.0374(4) 0.8864(2) 0.1755(2) 0.0311(11) Uani 1 1 d . . . C77 C -0.0685(14) 0.9626(9) 0.2060(9) 0.031(4) Uani 1 1 d . . . C78 C -0.1387(17) 0.9882(10) 0.1706(11) 0.051(6) Uani 1 1 d . . . H78A H -0.1358 0.9659 0.1301 0.062 Uiso 1 1 calc R . . C79 C -0.2150(18) 1.0482(11) 0.1957(13) 0.061(7) Uani 1 1 d . . . H79A H -0.2629 1.0682 0.1712 0.073 Uiso 1 1 calc R . . C80 C -0.2202(19) 1.0783(10) 0.2571(13) 0.059(7) Uani 1 1 d . . . H80A H -0.2752 1.1166 0.2764 0.071 Uiso 1 1 calc R . . C81 C -0.148(2) 1.0530(12) 0.2881(13) 0.061(7) Uani 1 1 d . . . H81A H -0.1472 1.0764 0.3272 0.073 Uiso 1 1 calc R . . C82 C -0.0761(17) 0.9959(10) 0.2658(11) 0.047(6) Uani 1 1 d . . . H82A H -0.0288 0.9772 0.2912 0.057 Uiso 1 1 calc R . . C83 C 0.0338(13) 0.8693(9) 0.0922(9) 0.031(4) Uani 1 1 d . . . C84 C 0.0708(17) 0.9045(10) 0.0385(9) 0.042(5) Uani 1 1 d . . . H84A H 0.1016 0.9393 0.0461 0.050 Uiso 1 1 calc R . . C85 C 0.065(2) 0.8923(12) -0.0233(11) 0.063(7) Uani 1 1 d . . . H85A H 0.0935 0.9177 -0.0579 0.076 Uiso 1 1 calc R . . C86 C 0.019(2) 0.8419(12) -0.0378(11) 0.063(7) Uani 1 1 d . . . H86A H 0.0144 0.8326 -0.0814 0.076 Uiso 1 1 calc R . . C87 C -0.0212(19) 0.8068(13) 0.0158(11) 0.063(7) Uani 1 1 d . . . H87A H -0.0520 0.7719 0.0084 0.076 Uiso 1 1 calc R . . C88 C -0.0166(17) 0.8219(10) 0.0800(10) 0.048(6) Uani 1 1 d . . . H88A H -0.0485 0.7994 0.1158 0.058 Uiso 1 1 calc R . . C89 C 0.1548(16) 0.9127(10) 0.1677(9) 0.038(5) Uani 1 1 d . . . C90 C 0.1607(19) 0.9796(10) 0.1545(12) 0.060(7) Uani 1 1 d . . . H90A H 0.1029 1.0132 0.1485 0.072 Uiso 1 1 calc R . . C91 C 0.257(3) 0.9947(14) 0.1504(13) 0.077(9) Uani 1 1 d . . . H91A H 0.2614 1.0402 0.1455 0.092 Uiso 1 1 calc R . . C92 C 0.342(2) 0.9454(15) 0.1534(12) 0.070(8) Uani 1 1 d . . . H92A H 0.4060 0.9567 0.1467 0.084 Uiso 1 1 calc R . . C93 C 0.339(2) 0.8815(15) 0.1654(12) 0.072(8) Uani 1 1 d . . . H93A H 0.3983 0.8478 0.1687 0.086 Uiso 1 1 calc R . . C94 C 0.2442(16) 0.8663(11) 0.1729(10) 0.046(5) Uani 1 1 d . . . H94A H 0.2409 0.8212 0.1822 0.055 Uiso 1 1 calc R . . P6 P -0.2563(3) 0.8902(2) 0.4320(2) 0.0195(10) Uani 1 1 d . . . C95 C -0.3430(12) 0.9015(7) 0.3773(8) 0.019(4) Uani 1 1 d . . . C96 C -0.3015(13) 0.9013(8) 0.3091(8) 0.025(4) Uani 1 1 d . . . H96A H -0.2291 0.8931 0.2922 0.030 Uiso 1 1 calc R . . C97 C -0.3631(14) 0.9126(10) 0.2660(11) 0.042(5) Uani 1 1 d . . . H97A H -0.3337 0.9137 0.2199 0.050 Uiso 1 1 calc R . . C98 C -0.4681(16) 0.9222(9) 0.2902(10) 0.041(5) Uani 1 1 d . . . H98A H -0.5111 0.9302 0.2605 0.049 Uiso 1 1 calc R . . C99 C -0.5107(15) 0.9203(9) 0.3566(10) 0.034(5) Uani 1 1 d . . . H99A H -0.5827 0.9262 0.3730 0.041 Uiso 1 1 calc R . . C100 C -0.4467(13) 0.9095(8) 0.4001(9) 0.026(4) Uani 1 1 d . . . H10D H -0.4759 0.9078 0.4462 0.032 Uiso 1 1 calc R . . C101 C -0.2671(12) 0.9774(8) 0.4605(8) 0.020(4) Uani 1 1 d . . . C102 C -0.3202(13) 1.0327(7) 0.4352(9) 0.025(4) Uani 1 1 d . . . H10H H -0.3580 1.0274 0.4043 0.030 Uiso 1 1 calc R . . C103 C -0.3176(15) 1.0985(9) 0.4562(10) 0.039(5) Uani 1 1 d . . . H10I H -0.3562 1.1377 0.4406 0.047 Uiso 1 1 calc R . . C104 C -0.2597(13) 1.1053(8) 0.4988(9) 0.028(4) Uani 1 1 d . . . H10G H -0.2568 1.1492 0.5117 0.033 Uiso 1 1 calc R . . C105 C -0.2064(13) 1.0494(9) 0.5227(8) 0.028(4) Uani 1 1 d . . . H10F H -0.1650 1.0548 0.5512 0.034 Uiso 1 1 calc R . . C106 C -0.2112(13) 0.9845(8) 0.5061(9) 0.026(4) Uani 1 1 d . . . H10C H -0.1774 0.9460 0.5252 0.031 Uiso 1 1 calc R . . C107 C -0.3229(12) 0.8549(8) 0.5057(8) 0.020(4) Uani 1 1 d . . . C108 C -0.4029(12) 0.8964(8) 0.5549(9) 0.025(4) Uani 1 1 d . . . H10E H -0.4207 0.9441 0.5515 0.030 Uiso 1 1 calc R . . C109 C -0.4559(12) 0.8687(9) 0.6078(9) 0.026(4) Uani 1 1 d . . . H10A H -0.5113 0.8974 0.6399 0.032 Uiso 1 1 calc R . . C110 C -0.4300(13) 0.8003(8) 0.6151(9) 0.028(4) Uani 1 1 d . . . H11A H -0.4685 0.7819 0.6516 0.033 Uiso 1 1 calc R . . C111 C -0.3482(12) 0.7579(8) 0.5697(9) 0.025(4) Uani 1 1 d . . . H11B H -0.3294 0.7107 0.5761 0.030 Uiso 1 1 calc R . . C112 C -0.2928(12) 0.7836(8) 0.5146(9) 0.023(4) Uani 1 1 d . . . H11C H -0.2363 0.7544 0.4836 0.028 Uiso 1 1 calc R . . C1S C 0.903(3) 0.8394(13) 0.8200(18) 0.031(9) Uiso 0.50 1 d PD . . H1S1 H 0.8649 0.8679 0.8606 0.047 Uiso 0.50 1 calc PR . . H1S2 H 0.8593 0.8423 0.7896 0.047 Uiso 0.50 1 calc PR . . H1S3 H 0.9641 0.8551 0.7988 0.047 Uiso 0.50 1 calc PR . . O1S O 0.9352(16) 0.7706(9) 0.8364(11) 0.020(5) Uiso 0.50 1 d PD . . H1S H 0.8832 0.7559 0.8511 0.030 Uiso 0.50 1 calc PR . . C2S C 0.330(3) 0.7459(18) 0.8286(16) 0.037(9) Uiso 0.50 1 d PD A 1 H2S1 H 0.3668 0.7015 0.8398 0.055 Uiso 0.50 1 calc PR A 1 H2S2 H 0.2697 0.7418 0.8148 0.055 Uiso 0.50 1 calc PR A 1 H2S3 H 0.3088 0.7780 0.8675 0.055 Uiso 0.50 1 calc PR A 1 O2S O 0.3987(16) 0.7705(11) 0.7746(10) 0.022(5) Uiso 0.50 1 d PD A 1 H2S H 0.3746 0.7743 0.7413 0.034 Uiso 0.50 1 calc PR A 1 C3S C 0.530(2) 0.8190(16) 0.8153(17) 0.025(8) Uiso 0.50 1 d PD B 2 H3S1 H 0.5592 0.8450 0.7795 0.037 Uiso 0.50 1 calc PR B 2 H3S2 H 0.5845 0.7819 0.8238 0.037 Uiso 0.50 1 calc PR B 2 H3S3 H 0.4963 0.8489 0.8556 0.037 Uiso 0.50 1 calc PR B 2 O3S O 0.4522(18) 0.7905(12) 0.7953(12) 0.033(6) Uiso 0.50 1 d PD B 2 H3S H 0.4124 0.7808 0.8293 0.050 Uiso 0.50 1 calc PR B 2 O4S O 0.512(3) 0.9012(17) 0.8151(17) 0.076(10) Uiso 0.50 1 d P C 1 H4WA H 0.4937 0.8654 0.8091 0.092 Uiso 0.50 1 d PR C 1 H4WB H 0.5500 0.9071 0.7827 0.092 Uiso 0.50 1 d PR C 1 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 Pt1 0.0152(3) 0.0142(3) 0.0227(4) -0.0013(3) -0.0068(3) -0.0034(3) Pt2 0.0214(4) 0.0222(4) 0.0315(4) -0.0002(3) -0.0089(3) -0.0056(3) Pt3 0.0143(3) 0.0147(3) 0.0244(4) -0.0004(3) -0.0071(3) -0.0023(3) Au1 0.0177(4) 0.0224(3) 0.0235(4) 0.0019(3) -0.0078(3) -0.0030(3) Au2 0.0175(4) 0.0179(3) 0.0293(4) 0.0005(3) -0.0104(3) -0.0009(3) Au3 0.0176(4) 0.0251(4) 0.0256(4) -0.0018(3) -0.0045(3) -0.0042(3) Au4 0.0240(4) 0.0251(4) 0.0258(4) -0.0052(3) -0.0085(3) -0.0065(3) Au5 0.0226(4) 0.0211(3) 0.0257(4) 0.0027(3) -0.0091(3) -0.0070(3) C1 0.042(12) 0.025(10) 0.020(10) -0.003(8) -0.014(9) -0.015(9) O1 0.047(9) 0.025(8) 0.083(12) 0.012(7) -0.025(8) -0.015(7) C2 0.036(12) 0.017(9) 0.048(13) 0.001(8) -0.031(10) 0.001(9) O2 0.028(8) 0.037(8) 0.052(9) -0.006(6) -0.015(7) -0.014(6) C3 0.032(11) 0.032(11) 0.034(12) 0.016(9) -0.022(9) -0.005(9) O3 0.027(7) 0.025(7) 0.064(10) -0.008(7) -0.006(7) -0.007(6) C4 0.035(11) 0.020(9) 0.031(11) -0.004(8) -0.028(9) 0.002(8) O4 0.017(6) 0.025(7) 0.049(9) -0.018(6) -0.016(6) 0.008(5) Cl1 0.046(3) 0.121(6) 0.036(3) 0.021(3) -0.011(3) -0.017(4) P1 0.024(2) 0.022(2) 0.023(3) 0.0045(19) -0.012(2) -0.010(2) C5 0.028(10) 0.008(8) 0.033(11) 0.008(7) -0.015(9) 0.001(7) C6 0.032(11) 0.022(10) 0.054(14) -0.001(9) -0.019(10) -0.004(9) C7 0.006(9) 0.030(10) 0.050(13) -0.001(9) -0.009(9) -0.002(8) C8 0.029(11) 0.027(10) 0.069(16) 0.015(10) -0.021(11) -0.016(9) C9 0.017(10) 0.049(12) 0.027(11) 0.020(9) -0.009(8) -0.005(9) C10 0.019(10) 0.034(10) 0.031(11) 0.006(8) -0.010(9) -0.002(8) C11 0.041(12) 0.023(9) 0.037(12) 0.012(8) -0.025(10) -0.017(9) C12 0.037(12) 0.061(14) 0.046(14) 0.017(11) -0.006(11) -0.024(11) C13 0.057(14) 0.075(15) 0.031(12) 0.030(11) -0.035(11) -0.046(12) C14 0.034(12) 0.023(10) 0.052(14) 0.004(9) -0.038(11) -0.004(8) C15 0.015(9) 0.020(9) 0.056(14) 0.012(9) -0.023(9) -0.005(7) C16 0.022(10) 0.027(10) 0.033(11) -0.003(8) -0.020(9) -0.006(8) C17 0.031(11) 0.023(9) 0.019(10) 0.003(7) -0.018(8) -0.013(8) C18 0.029(11) 0.035(12) 0.070(16) 0.019(11) -0.022(11) -0.008(10) C19 0.072(17) 0.029(12) 0.064(16) 0.005(10) -0.031(13) -0.034(12) C20 0.072(17) 0.024(11) 0.031(12) -0.001(9) -0.023(12) -0.001(11) C21 0.049(13) 0.025(10) 0.032(12) 0.000(8) -0.019(10) -0.004(9) C22 0.041(12) 0.030(11) 0.030(11) -0.004(8) -0.013(9) -0.019(9) P2 0.017(2) 0.015(2) 0.029(3) 0.0016(18) -0.012(2) -0.0021(18) C23 0.011(9) 0.008(8) 0.047(12) 0.007(7) -0.004(8) 0.000(7) C24 0.016(9) 0.019(9) 0.044(12) -0.001(8) -0.008(9) 0.000(7) C25 0.031(12) 0.025(10) 0.048(14) 0.006(9) -0.010(10) 0.011(9) C26 0.029(11) 0.026(10) 0.039(12) 0.021(9) -0.007(10) 0.015(8) C27 0.013(9) 0.038(11) 0.050(14) 0.020(10) -0.003(9) -0.007(8) C28 0.019(10) 0.019(9) 0.072(16) 0.003(9) -0.006(10) -0.005(8) C29 0.023(10) 0.023(9) 0.029(11) 0.004(8) -0.004(8) -0.008(8) C30 0.029(11) 0.029(10) 0.034(11) 0.008(8) -0.018(9) -0.007(8) C31 0.022(10) 0.046(12) 0.042(12) 0.014(9) -0.021(9) -0.009(9) C32 0.033(11) 0.047(12) 0.028(11) -0.010(9) -0.013(9) -0.020(10) C33 0.016(10) 0.039(11) 0.049(13) -0.007(9) 0.009(9) -0.013(9) C34 0.021(10) 0.019(9) 0.042(12) -0.006(8) -0.013(9) -0.002(8) C35 0.011(9) 0.020(9) 0.033(11) 0.003(8) -0.010(8) -0.002(7) C36 0.030(11) 0.020(10) 0.045(12) -0.001(8) -0.017(9) -0.005(8) C37 0.028(10) 0.019(9) 0.034(12) 0.003(8) -0.017(9) 0.000(8) C38 0.025(11) 0.026(10) 0.058(15) -0.007(9) -0.016(10) -0.006(8) C39 0.025(10) 0.042(12) 0.031(12) -0.003(9) -0.005(9) -0.005(9) C40 0.025(10) 0.012(8) 0.031(11) 0.004(7) -0.007(8) -0.002(7) P3 0.022(2) 0.032(3) 0.025(3) -0.001(2) -0.003(2) -0.010(2) C41 0.012(9) 0.027(9) 0.027(10) -0.010(8) -0.004(8) -0.001(7) C42 0.027(11) 0.027(10) 0.038(12) -0.016(8) 0.009(9) -0.008(8) C43 0.023(10) 0.044(12) 0.035(12) -0.012(9) 0.000(9) 0.000(9) C44 0.057(14) 0.028(10) 0.038(13) 0.008(9) -0.027(11) -0.016(10) C45 0.030(11) 0.037(11) 0.036(12) 0.003(9) -0.008(10) -0.005(9) C46 0.022(10) 0.030(10) 0.023(10) -0.009(8) -0.001(8) 0.003(8) C47 0.019(9) 0.034(10) 0.021(10) 0.002(8) -0.002(8) -0.008(8) C48 0.026(11) 0.025(10) 0.056(14) -0.001(9) 0.001(10) -0.004(9) C49 0.022(11) 0.056(13) 0.039(13) 0.008(10) -0.014(9) -0.002(10) C50 0.045(14) 0.087(17) 0.037(13) 0.006(12) -0.028(11) -0.044(13) C51 0.023(11) 0.043(12) 0.041(13) -0.007(9) -0.007(9) -0.007(9) C52 0.029(11) 0.048(12) 0.025(11) -0.015(9) 0.001(9) -0.014(9) C53 0.027(10) 0.024(9) 0.027(10) -0.006(8) -0.010(9) -0.007(8) C54 0.039(13) 0.053(13) 0.059(16) 0.007(11) -0.009(11) -0.027(11) C55 0.051(14) 0.046(13) 0.035(13) 0.009(10) -0.008(11) -0.010(11) C56 0.052(15) 0.053(14) 0.056(15) 0.007(11) -0.012(12) -0.036(12) C57 0.045(13) 0.053(13) 0.034(12) -0.002(10) -0.008(10) -0.034(11) C58 0.032(11) 0.046(12) 0.032(12) 0.002(9) -0.013(9) -0.015(10) P4 0.028(3) 0.036(3) 0.031(3) -0.005(2) -0.010(2) -0.012(2) C59 0.026(10) 0.025(10) 0.046(13) -0.013(9) -0.004(9) -0.012(8) C60 0.047(13) 0.051(13) 0.042(13) -0.001(10) -0.015(11) -0.019(11) C61 0.10(2) 0.054(15) 0.047(15) -0.012(12) -0.007(14) -0.053(15) C62 0.054(14) 0.026(11) 0.075(17) 0.004(11) -0.037(13) 0.004(10) C63 0.038(12) 0.037(12) 0.052(14) 0.001(10) -0.014(11) -0.004(10) C64 0.028(11) 0.054(13) 0.052(14) -0.014(11) -0.027(11) -0.006(10) C65 0.039(12) 0.034(11) 0.029(12) 0.004(9) -0.002(9) -0.021(10) C66 0.040(13) 0.069(15) 0.034(12) 0.029(11) -0.020(10) -0.031(12) C67 0.031(13) 0.077(17) 0.079(19) 0.047(14) -0.024(13) -0.022(12) C68 0.065(18) 0.080(19) 0.08(2) 0.052(17) -0.054(17) -0.039(16) C69 0.060(17) 0.066(17) 0.09(2) 0.022(15) -0.041(16) -0.042(15) C70 0.051(13) 0.054(13) 0.037(13) 0.004(10) -0.016(11) -0.041(11) C71 0.024(10) 0.034(11) 0.035(12) -0.016(9) 0.002(9) -0.012(9) C72 0.034(12) 0.053(13) 0.045(14) -0.017(10) -0.005(10) -0.019(10) C73 0.047(15) 0.085(19) 0.038(14) -0.010(13) -0.001(12) -0.029(14) C74 0.039(13) 0.093(19) 0.038(14) -0.026(13) -0.007(11) -0.027(14) C75 0.060(16) 0.080(17) 0.028(13) -0.010(12) -0.005(12) -0.031(14) C76 0.045(13) 0.058(14) 0.021(11) -0.006(9) -0.013(10) -0.026(11) P5 0.038(3) 0.028(3) 0.033(3) 0.008(2) -0.013(2) -0.015(2) C77 0.028(11) 0.027(10) 0.037(12) 0.001(9) -0.012(9) 0.000(8) C78 0.053(15) 0.043(13) 0.049(15) 0.005(11) -0.006(12) -0.004(11) C79 0.048(15) 0.055(15) 0.073(19) 0.030(14) -0.021(13) 0.005(12) C80 0.062(17) 0.028(12) 0.073(19) -0.023(12) 0.008(14) -0.009(12) C81 0.067(17) 0.048(15) 0.079(19) -0.005(13) -0.032(15) -0.023(14) C82 0.050(14) 0.038(12) 0.060(16) -0.005(11) -0.018(12) -0.018(11) C83 0.019(10) 0.028(10) 0.044(12) 0.013(9) -0.009(9) -0.003(8) C84 0.067(15) 0.040(12) 0.026(12) 0.007(9) -0.017(11) -0.021(11) C85 0.084(19) 0.068(16) 0.043(16) 0.037(13) -0.016(13) -0.028(15) C86 0.10(2) 0.065(16) 0.034(14) 0.022(12) -0.038(14) -0.026(15) C87 0.081(18) 0.084(18) 0.045(15) -0.004(13) -0.031(14) -0.043(15) C88 0.062(15) 0.055(14) 0.033(13) 0.018(10) -0.010(11) -0.029(12) C89 0.052(14) 0.048(12) 0.021(11) 0.000(9) -0.005(10) -0.030(11) C90 0.073(17) 0.029(12) 0.083(19) 0.000(11) -0.008(14) -0.032(12) C91 0.12(3) 0.064(17) 0.07(2) 0.020(14) -0.024(18) -0.070(19) C92 0.068(19) 0.10(2) 0.055(17) 0.016(15) -0.010(14) -0.051(18) C93 0.077(19) 0.12(2) 0.050(16) 0.010(15) -0.016(14) -0.074(18) C94 0.044(13) 0.053(13) 0.041(13) -0.005(10) 0.001(11) -0.028(12) P6 0.017(2) 0.014(2) 0.029(3) -0.0001(18) -0.011(2) -0.0036(18) C95 0.022(10) 0.012(8) 0.025(10) -0.004(7) -0.008(8) -0.007(7) C96 0.015(9) 0.034(10) 0.031(11) 0.000(8) -0.011(8) -0.009(8) C97 0.026(11) 0.049(13) 0.054(14) 0.011(10) -0.022(10) -0.006(10) C98 0.053(14) 0.035(11) 0.050(15) 0.012(10) -0.035(12) -0.020(10) C99 0.033(11) 0.036(11) 0.039(13) 0.001(9) -0.011(10) -0.017(9) C100 0.023(10) 0.021(9) 0.035(11) 0.009(8) -0.012(9) 0.000(8) C101 0.019(9) 0.020(9) 0.019(10) -0.002(7) 0.001(8) -0.006(7) C102 0.023(10) 0.013(9) 0.036(11) -0.006(7) -0.014(8) 0.008(7) C103 0.049(13) 0.019(10) 0.048(13) 0.005(9) -0.019(11) 0.000(9) C104 0.027(10) 0.011(9) 0.045(12) -0.003(8) -0.014(9) -0.002(8) C105 0.026(10) 0.040(11) 0.026(11) -0.011(8) -0.006(8) -0.022(9) C106 0.031(10) 0.015(9) 0.036(11) 0.000(8) -0.016(9) -0.006(8) C107 0.014(9) 0.016(8) 0.029(10) 0.001(7) -0.004(8) -0.002(7) C108 0.017(9) 0.025(9) 0.039(12) 0.011(8) -0.018(9) -0.006(8) C109 0.005(8) 0.039(11) 0.028(11) -0.009(8) 0.006(7) -0.003(8) C110 0.028(10) 0.030(10) 0.031(11) 0.009(8) -0.010(9) -0.014(9) C111 0.019(9) 0.019(9) 0.045(12) 0.008(8) -0.015(9) -0.013(8) C112 0.018(9) 0.015(8) 0.034(11) 0.000(7) -0.016(8) 0.009(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C1 1.872(17) . ? Pt1 C4 2.137(17) . ? Pt1 Au4 2.6473(9) . ? Pt1 Pt3 2.6971(8) . ? Pt1 Pt2 2.7387(8) . ? Pt1 Au3 2.7474(9) . ? Pt1 Au2 2.7761(9) . ? Pt1 Au5 2.7824(9) . ? Pt1 Au1 2.7950(9) . ? Pt2 C2 1.85(2) . ? Pt2 C3 2.111(19) . ? Pt2 Pt3 2.7260(9) . ? Pt2 Au5 2.8523(9) . ? Pt2 Au2 2.8544(9) . ? Pt2 Au1 2.8718(9) . ? Pt2 Au3 2.9237(9) . ? Pt3 C4 2.019(17) . ? Pt3 C3 2.044(19) . ? Pt3 P6 2.265(4) . ? Pt3 Au1 2.8510(9) . ? Pt3 Au5 3.0065(9) . ? Au1 P1 2.293(5) . ? Au1 Au2 2.8364(9) . ? Au2 P2 2.287(4) . ? Au2 Au3 2.7844(9) . ? Au3 P3 2.298(5) . ? Au3 Au5 2.8826(9) . ? Au3 Au4 2.9658(9) . ? Au4 P4 2.272(5) . ? Au4 Au5 2.8494(9) . ? Au5 P5 2.301(5) . ? C1 O1 1.157(19) . ? C2 O2 1.15(2) . ? C3 O3 1.18(2) . ? C4 O4 1.168(19) . ? P1 C17 1.815(17) . ? P1 C11 1.835(18) . ? P1 C5 1.851(16) . ? C5 C10 1.35(2) . ? C5 C6 1.37(2) . ? C6 C7 1.38(2) . ? C7 C8 1.36(3) . ? C8 C9 1.35(3) . ? C9 C10 1.43(2) . ? C11 C16 1.34(2) . ? C11 C12 1.40(3) . ? C12 C13 1.38(3) . ? C13 C14 1.39(3) . ? C14 C15 1.36(2) . ? C15 C16 1.40(2) . ? C17 C18 1.38(2) . ? C17 C22 1.41(2) . ? C18 C19 1.39(3) . ? C19 C20 1.38(3) . ? C20 C21 1.36(3) . ? C21 C22 1.37(2) . ? P2 C23 1.803(18) . ? P2 C29 1.808(17) . ? P2 C35 1.817(16) . ? C23 C24 1.39(2) . ? C23 C28 1.42(2) . ? C24 C25 1.41(3) . ? C25 C26 1.39(3) . ? C26 C27 1.35(3) . ? C27 C28 1.39(3) . ? C29 C34 1.38(2) . ? C29 C30 1.40(2) . ? C30 C31 1.38(2) . ? C31 C32 1.35(2) . ? C32 C33 1.41(2) . ? C33 C34 1.40(2) . ? C35 C40 1.38(2) . ? C35 C36 1.39(2) . ? C36 C37 1.39(2) . ? C37 C38 1.34(3) . ? C38 C39 1.41(3) . ? C39 C40 1.39(2) . ? P3 C47 1.813(17) . ? P3 C53 1.812(18) . ? P3 C41 1.855(16) . ? C41 C42 1.36(2) . ? C41 C46 1.41(2) . ? C42 C43 1.39(2) . ? C43 C44 1.38(3) . ? C44 C45 1.38(3) . ? C45 C46 1.39(2) . ? C47 C48 1.41(2) . ? C47 C52 1.43(2) . ? C48 C49 1.38(3) . ? C49 C50 1.41(3) . ? C50 C51 1.38(3) . ? C51 C52 1.36(2) . ? C53 C54 1.38(3) . ? C53 C58 1.41(3) . ? C54 C55 1.36(3) . ? C55 C56 1.41(3) . ? C56 C57 1.39(3) . ? C57 C58 1.36(3) . ? P4 C65 1.79(2) . ? P4 C59 1.828(18) . ? P4 C71 1.834(18) . ? C59 C60 1.37(3) . ? C59 C64 1.40(3) . ? C60 C61 1.43(3) . ? C61 C62 1.40(3) . ? C62 C63 1.35(3) . ? C63 C64 1.39(3) . ? C65 C70 1.38(3) . ? C65 C66 1.44(3) . ? C66 C67 1.43(3) . ? C67 C68 1.41(3) . ? C68 C69 1.35(4) . ? C69 C70 1.42(3) . ? C71 C72 1.39(3) . ? C71 C76 1.40(3) . ? C72 C73 1.39(3) . ? C73 C74 1.33(3) . ? C74 C75 1.37(3) . ? C75 C76 1.34(3) . ? P5 C83 1.79(2) . ? P5 C89 1.81(2) . ? P5 C77 1.836(18) . ? C77 C78 1.37(3) . ? C77 C82 1.39(3) . ? C78 C79 1.40(3) . ? C79 C80 1.40(3) . ? C80 C81 1.33(3) . ? C81 C82 1.32(3) . ? C83 C88 1.39(3) . ? C83 C84 1.39(2) . ? C84 C85 1.34(3) . ? C85 C86 1.42(3) . ? C86 C87 1.40(3) . ? C87 C88 1.40(3) . ? C89 C94 1.39(3) . ? C89 C90 1.41(3) . ? C90 C91 1.43(3) . ? C91 C92 1.36(4) . ? C92 C93 1.34(3) . ? C93 C94 1.40(3) . ? P6 C107 1.833(16) . ? P6 C95 1.832(16) . ? P6 C101 1.837(16) . ? C95 C100 1.37(2) . ? C95 C96 1.40(2) . ? C96 C97 1.37(2) . ? C97 C98 1.38(3) . ? C98 C99 1.37(3) . ? C99 C100 1.40(2) . ? C101 C102 1.37(2) . ? C101 C106 1.40(2) . ? C102 C103 1.43(2) . ? C103 C104 1.37(2) . ? C104 C105 1.36(2) . ? C105 C106 1.39(2) . ? C107 C108 1.40(2) . ? C107 C112 1.43(2) . ? C108 C109 1.37(2) . ? C109 C110 1.37(2) . ? C110 C111 1.38(2) . ? C111 C112 1.40(2) . ? C1S O1S 1.43(2) . ? C2S O2S 1.46(3) . ? C3S O3S 1.49(3) . ? 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 C1 Pt1 C4 100.6(7) . . ? C1 Pt1 Au4 81.1(5) . . ? C4 Pt1 Au4 90.7(4) . . ? C1 Pt1 Pt3 138.9(6) . . ? C4 Pt1 Pt3 47.7(4) . . ? Au4 Pt1 Pt3 118.13(3) . . ? C1 Pt1 Pt2 145.2(5) . . ? C4 Pt1 Pt2 107.3(4) . . ? Au4 Pt1 Pt2 118.29(3) . . ? Pt3 Pt1 Pt2 60.19(2) . . ? C1 Pt1 Au3 103.8(6) . . ? C4 Pt1 Au3 143.2(5) . . ? Au4 Pt1 Au3 66.67(2) . . ? Pt3 Pt1 Au3 117.05(3) . . ? Pt2 Pt1 Au3 64.41(2) . . ? C1 Pt1 Au2 83.2(5) . . ? C4 Pt1 Au2 150.6(4) . . ? Au4 Pt1 Au2 118.68(3) . . ? Pt3 Pt1 Au2 112.30(3) . . ? Pt2 Pt1 Au2 62.34(2) . . ? Au3 Pt1 Au2 60.54(2) . . ? C1 Pt1 Au5 144.3(5) . . ? C4 Pt1 Au5 81.3(5) . . ? Au4 Pt1 Au5 63.25(2) . . ? Pt3 Pt1 Au5 66.53(2) . . ? Pt2 Pt1 Au5 62.20(2) . . ? Au3 Pt1 Au5 62.83(2) . . ? Au2 Pt1 Au5 112.54(3) . . ? C1 Pt1 Au1 98.0(5) . . ? C4 Pt1 Au1 89.4(4) . . ? Au4 Pt1 Au1 179.11(3) . . ? Pt3 Pt1 Au1 62.51(2) . . ? Pt2 Pt1 Au1 62.52(2) . . ? Au3 Pt1 Au1 113.70(3) . . ? Au2 Pt1 Au1 61.21(2) . . ? Au5 Pt1 Au1 117.64(3) . . ? C2 Pt2 C3 102.7(7) . . ? C2 Pt2 Pt3 150.1(5) . . ? C3 Pt2 Pt3 47.9(5) . . ? C2 Pt2 Pt1 149.9(5) . . ? C3 Pt2 Pt1 107.1(5) . . ? Pt3 Pt2 Pt1 59.15(2) . . ? C2 Pt2 Au5 116.9(6) . . ? C3 Pt2 Au5 89.6(5) . . ? Pt3 Pt2 Au5 65.18(2) . . ? Pt1 Pt2 Au5 59.65(2) . . ? C2 Pt2 Au2 98.7(5) . . ? C3 Pt2 Au2 142.0(5) . . ? Pt3 Pt2 Au2 109.07(3) . . ? Pt1 Pt2 Au2 59.47(2) . . ? Au5 Pt2 Au2 108.21(3) . . ? C2 Pt2 Au1 129.8(6) . . ? C3 Pt2 Au1 82.9(5) . . ? Pt3 Pt2 Au1 61.17(2) . . ? Pt1 Pt2 Au1 59.70(2) . . ? Au5 Pt2 Au1 112.95(3) . . ? Au2 Pt2 Au1 59.38(2) . . ? C2 Pt2 Au3 93.5(6) . . ? C3 Pt2 Au3 149.5(5) . . ? Pt3 Pt2 Au3 110.51(3) . . ? Pt1 Pt2 Au3 57.94(2) . . ? Au5 Pt2 Au3 59.86(2) . . ? Au2 Pt2 Au3 57.60(2) . . ? Au1 Pt2 Au3 106.39(3) . . ? C4 Pt3 C3 160.9(8) . . ? C4 Pt3 P6 95.9(5) . . ? C3 Pt3 P6 102.7(5) . . ? C4 Pt3 Pt1 51.5(5) . . ? C3 Pt3 Pt1 110.7(5) . . ? P6 Pt3 Pt1 145.98(10) . . ? C4 Pt3 Pt2 111.5(5) . . ? C3 Pt3 Pt2 50.1(5) . . ? P6 Pt3 Pt2 152.49(11) . . ? Pt1 Pt3 Pt2 60.66(2) . . ? C4 Pt3 Au1 90.3(4) . . ? C3 Pt3 Au1 84.5(4) . . ? P6 Pt3 Au1 118.42(11) . . ? Pt1 Pt3 Au1 60.43(2) . . ? Pt2 Pt3 Au1 61.94(2) . . ? C4 Pt3 Au5 77.6(5) . . ? C3 Pt3 Au5 86.7(5) . . ? P6 Pt3 Au5 132.13(11) . . ? Pt1 Pt3 Au5 58.09(2) . . ? Pt2 Pt3 Au5 59.44(2) . . ? Au1 Pt3 Au5 109.08(3) . . ? P1 Au1 Pt1 163.97(11) . . ? P1 Au1 Au2 126.83(11) . . ? Pt1 Au1 Au2 59.07(2) . . ? P1 Au1 Pt3 125.05(11) . . ? Pt1 Au1 Pt3 57.06(2) . . ? Au2 Au1 Pt3 106.12(3) . . ? P1 Au1 Pt2 138.04(11) . . ? Pt1 Au1 Pt2 57.78(2) . . ? Au2 Au1 Pt2 60.00(2) . . ? Pt3 Au1 Pt2 56.89(2) . . ? P2 Au2 Pt1 157.42(11) . . ? P2 Au2 Au3 128.30(12) . . ? Pt1 Au2 Au3 59.22(2) . . ? P2 Au2 Au1 120.26(12) . . ? Pt1 Au2 Au1 59.72(2) . . ? Au3 Au2 Au1 111.29(3) . . ? P2 Au2 Pt2 143.79(11) . . ? Pt1 Au2 Pt2 58.19(2) . . ? Au3 Au2 Pt2 62.45(2) . . ? Au1 Au2 Pt2 60.61(2) . . ? P3 Au3 Pt1 158.74(11) . . ? P3 Au3 Au2 118.39(12) . . ? Pt1 Au3 Au2 60.24(2) . . ? P3 Au3 Au5 131.33(12) . . ? Pt1 Au3 Au5 59.18(2) . . ? Au2 Au3 Au5 109.31(3) . . ? P3 Au3 Pt2 142.42(12) . . ? Pt1 Au3 Pt2 57.65(2) . . ? Au2 Au3 Pt2 59.95(2) . . ? Au5 Au3 Pt2 58.84(2) . . ? P3 Au3 Au4 111.37(12) . . ? Pt1 Au3 Au4 55.05(2) . . ? Au2 Au3 Au4 108.42(3) . . ? Au5 Au3 Au4 58.29(2) . . ? Pt2 Au3 Au4 103.46(3) . . ? P4 Au4 Pt1 160.10(13) . . ? P4 Au4 Au5 135.74(13) . . ? Pt1 Au4 Au5 60.69(2) . . ? P4 Au4 Au3 135.82(13) . . ? Pt1 Au4 Au3 58.28(2) . . ? Au5 Au4 Au3 59.39(2) . . ? P5 Au5 Pt1 174.64(13) . . ? P5 Au5 Au4 129.27(13) . . ? Pt1 Au5 Au4 56.06(2) . . ? P5 Au5 Pt2 117.50(12) . . ? Pt1 Au5 Pt2 58.15(2) . . ? Au4 Au5 Pt2 108.39(3) . . ? P5 Au5 Au3 123.74(13) . . ? Pt1 Au5 Au3 57.99(2) . . ? Au4 Au5 Au3 62.31(2) . . ? Pt2 Au5 Au3 61.30(2) . . ? P5 Au5 Pt3 119.98(13) . . ? Pt1 Au5 Pt3 55.37(2) . . ? Au4 Au5 Pt3 103.01(3) . . ? Pt2 Au5 Pt3 55.38(2) . . ? Au3 Au5 Pt3 104.07(3) . . ? O1 C1 Pt1 176.0(15) . . ? O2 C2 Pt2 175.3(17) . . ? O3 C3 Pt3 145.7(15) . . ? O3 C3 Pt2 131.6(14) . . ? Pt3 C3 Pt2 82.0(7) . . ? O4 C4 Pt3 145.7(13) . . ? O4 C4 Pt1 133.4(12) . . ? Pt3 C4 Pt1 80.9(6) . . ? C17 P1 C11 101.2(8) . . ? C17 P1 C5 106.1(8) . . ? C11 P1 C5 109.3(7) . . ? C17 P1 Au1 115.5(5) . . ? C11 P1 Au1 114.2(6) . . ? C5 P1 Au1 109.9(6) . . ? C10 C5 C6 119.0(17) . . ? C10 C5 P1 123.3(13) . . ? C6 C5 P1 117.5(14) . . ? C5 C6 C7 122.0(19) . . ? C8 C7 C6 118.4(18) . . ? C9 C8 C7 121.5(17) . . ? C8 C9 C10 118.8(18) . . ? C5 C10 C9 120.1(17) . . ? C16 C11 C12 117.6(17) . . ? C16 C11 P1 120.5(14) . . ? C12 C11 P1 121.2(15) . . ? C13 C12 C11 122.2(19) . . ? C12 C13 C14 117.6(18) . . ? C15 C14 C13 121.6(16) . . ? C14 C15 C16 118.7(17) . . ? C11 C16 C15 122.2(17) . . ? C18 C17 C22 116.9(16) . . ? C18 C17 P1 119.2(14) . . ? C22 C17 P1 123.9(12) . . ? C17 C18 C19 120.6(19) . . ? C20 C19 C18 121.1(18) . . ? C21 C20 C19 119.0(18) . . ? C20 C21 C22 120(2) . . ? C21 C22 C17 121.9(17) . . ? C23 P2 C29 106.6(8) . . ? C23 P2 C35 104.5(7) . . ? C29 P2 C35 105.6(7) . . ? C23 P2 Au2 113.2(5) . . ? C29 P2 Au2 109.8(5) . . ? C35 P2 Au2 116.5(5) . . ? C24 C23 C28 118.1(17) . . ? C24 C23 P2 122.5(12) . . ? C28 C23 P2 119.5(14) . . ? C23 C24 C25 120.8(16) . . ? C26 C25 C24 119.4(19) . . ? C27 C26 C25 120.5(18) . . ? C26 C27 C28 121.6(17) . . ? C27 C28 C23 119.6(19) . . ? C34 C29 C30 118.1(16) . . ? C34 C29 P2 119.5(13) . . ? C30 C29 P2 122.3(13) . . ? C31 C30 C29 119.9(16) . . ? C32 C31 C30 122.7(17) . . ? C31 C32 C33 118.5(17) . . ? C34 C33 C32 119.1(17) . . ? C29 C34 C33 121.6(16) . . ? C40 C35 C36 118.1(15) . . ? C40 C35 P2 119.6(12) . . ? C36 C35 P2 122.3(14) . . ? C35 C36 C37 121.0(18) . . ? C38 C37 C36 120.4(16) . . ? C37 C38 C39 120.2(17) . . ? C40 C39 C38 118.9(18) . . ? C35 C40 C39 121.4(15) . . ? C47 P3 C53 104.8(8) . . ? C47 P3 C41 106.9(8) . . ? C53 P3 C41 105.2(8) . . ? C47 P3 Au3 112.3(6) . . ? C53 P3 Au3 114.9(6) . . ? C41 P3 Au3 112.0(5) . . ? C42 C41 C46 118.5(15) . . ? C42 C41 P3 124.2(13) . . ? C46 C41 P3 117.3(12) . . ? C41 C42 C43 121.2(17) . . ? C44 C43 C42 120.1(17) . . ? C45 C44 C43 120.3(17) . . ? C44 C45 C46 119.1(17) . . ? C45 C46 C41 120.7(16) . . ? C48 C47 C52 117.4(16) . . ? C48 C47 P3 124.9(13) . . ? C52 C47 P3 117.7(13) . . ? C49 C48 C47 120.0(17) . . ? C48 C49 C50 121.2(18) . . ? C51 C50 C49 119.2(17) . . ? C52 C51 C50 120.6(18) . . ? C51 C52 C47 121.6(18) . . ? C54 C53 C58 117.4(17) . . ? C54 C53 P3 120.7(14) . . ? C58 C53 P3 121.9(14) . . ? C55 C54 C53 123(2) . . ? C54 C55 C56 120(2) . . ? C57 C56 C55 117(2) . . ? C58 C57 C56 122.8(19) . . ? C57 C58 C53 119.8(18) . . ? C65 P4 C59 105.2(8) . . ? C65 P4 C71 102.8(9) . . ? C59 P4 C71 104.1(8) . . ? C65 P4 Au4 115.3(6) . . ? C59 P4 Au4 111.4(6) . . ? C71 P4 Au4 116.8(6) . . ? C60 C59 C64 119.7(18) . . ? C60 C59 P4 122.6(16) . . ? C64 C59 P4 117.4(13) . . ? C59 C60 C61 118(2) . . ? C62 C61 C60 121(2) . . ? C63 C62 C61 120(2) . . ? C62 C63 C64 120(2) . . ? C63 C64 C59 121.3(17) . . ? C70 C65 C66 118.9(18) . . ? C70 C65 P4 124.1(16) . . ? C66 C65 P4 116.9(14) . . ? C67 C66 C65 119(2) . . ? C68 C67 C66 118(2) . . ? C69 C68 C67 125(2) . . ? C68 C69 C70 116(2) . . ? C65 C70 C69 123(2) . . ? C72 C71 C76 118.9(17) . . ? C72 C71 P4 117.4(14) . . ? C76 C71 P4 123.6(14) . . ? C73 C72 C71 120(2) . . ? C74 C73 C72 120(2) . . ? C73 C74 C75 120(2) . . ? C76 C75 C74 123(2) . . ? C75 C76 C71 118(2) . . ? C83 P5 C89 105.2(8) . . ? C83 P5 C77 104.9(8) . . ? C89 P5 C77 105.8(9) . . ? C83 P5 Au5 116.0(6) . . ? C89 P5 Au5 110.9(7) . . ? C77 P5 Au5 113.3(6) . . ? C78 C77 C82 119.3(19) . . ? C78 C77 P5 121.6(16) . . ? C82 C77 P5 119.1(15) . . ? C77 C78 C79 118(2) . . ? C78 C79 C80 120(2) . . ? C81 C80 C79 119(2) . . ? C80 C81 C82 122(2) . . ? C81 C82 C77 121(2) . . ? C88 C83 C84 116.3(18) . . ? C88 C83 P5 119.1(14) . . ? C84 C83 P5 124.4(14) . . ? C85 C84 C83 124(2) . . ? C84 C85 C86 121.0(19) . . ? C87 C86 C85 116(2) . . ? C86 C87 C88 121(2) . . ? C83 C88 C87 121.1(19) . . ? C94 C89 C90 117(2) . . ? C94 C89 P5 120.4(14) . . ? C90 C89 P5 122.4(18) . . ? C89 C90 C91 117(2) . . ? C92 C91 C90 121(2) . . ? C93 C92 C91 122(3) . . ? C92 C93 C94 117(3) . . ? C89 C94 C93 124(2) . . ? C107 P6 C95 104.4(7) . . ? C107 P6 C101 103.9(7) . . ? C95 P6 C101 103.5(7) . . ? C107 P6 Pt3 113.0(5) . . ? C95 P6 Pt3 114.3(5) . . ? C101 P6 Pt3 116.4(5) . . ? C100 C95 C96 118.2(15) . . ? C100 C95 P6 123.1(13) . . ? C96 C95 P6 118.7(12) . . ? C97 C96 C95 121.4(17) . . ? C96 C97 C98 120(2) . . ? C99 C98 C97 120.5(18) . . ? C98 C99 C100 119.3(18) . . ? C95 C100 C99 121.1(17) . . ? C102 C101 C106 121.4(15) . . ? C102 C101 P6 122.2(13) . . ? C106 C101 P6 116.3(12) . . ? C101 C102 C103 118.4(16) . . ? C104 C103 C102 120.2(16) . . ? C105 C104 C103 120.1(15) . . ? C104 C105 C106 121.4(16) . . ? C105 C106 C101 118.3(15) . . ? C108 C107 C112 118.4(15) . . ? C108 C107 P6 121.3(12) . . ? C112 C107 P6 120.2(12) . . ? C109 C108 C107 120.6(15) . . ? C108 C109 C110 121.0(16) . . ? C109 C110 C111 120.4(16) . . ? C110 C111 C112 120.7(15) . . ? C111 C112 C107 118.7(15) . . ? _diffrn_measured_fraction_theta_max 0.946 _diffrn_reflns_theta_full 23.28 _diffrn_measured_fraction_theta_full 0.946 _refine_diff_density_max 2.852 _refine_diff_density_min -2.752 _refine_diff_density_rms 0.526 # Attachment 'dahl230(rev).txt' data_dahl230 _database_code_depnum_ccdc_archive 'CCDC 605766' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '[Au{Pt3(CO)3(PMe3)4}2]Cl.2CH2Cl2' _chemical_formula_sum 'C32 H76 Au Cl5 Ni0 O6 P8 Pt6' _chemical_formula_weight 2349.44 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.4443(11) _cell_length_b 11.7280(12) _cell_length_c 13.1419(13) _cell_angle_alpha 68.521(2) _cell_angle_beta 73.391(2) _cell_angle_gamma 64.8110(10) _cell_volume 1467.5(3) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.658 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1068 _exptl_absorpt_coefficient_mu 17.212 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.0520 _exptl_absorpt_correction_T_max 0.0899 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13770 _diffrn_reflns_av_R_equivalents 0.0294 _diffrn_reflns_av_sigmaI/netI 0.0429 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 28.36 _reflns_number_total 7088 _reflns_number_gt 6530 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment const _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7088 _refine_ls_number_parameters 272 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0372 _refine_ls_R_factor_gt 0.0339 _refine_ls_wR_factor_ref 0.0944 _refine_ls_wR_factor_gt 0.0888 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_restrained_S_all 1.079 _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 0.0000 0.5000 0.00952(8) Uani 1 2 d S . . Pt1 Pt 0.70541(2) -0.05907(2) 0.314238(18) 0.00903(7) Uani 1 1 d . . . Pt2 Pt 0.49706(2) 0.15570(2) 0.266879(18) 0.00872(7) Uani 1 1 d . . . Pt3 Pt 0.65768(2) 0.14472(2) 0.385288(18) 0.00799(7) Uani 1 1 d . . . P1 P 0.84669(15) -0.25219(15) 0.28544(14) 0.0135(3) Uani 1 1 d . . . P2 P 0.32592(15) 0.28205(15) 0.17509(13) 0.0106(3) Uani 1 1 d . . . P3 P 0.66266(15) 0.19973(15) 0.53493(13) 0.0108(3) Uani 1 1 d . . . P4 P 0.78480(15) 0.24778(15) 0.23991(13) 0.0112(3) Uani 1 1 d . . . Cl1 Cl 0.0000 0.5000 0.0000 0.0205(5) Uani 1 2 d S . . Cl2 Cl 0.18078(18) 0.97769(18) 0.05866(16) 0.0266(4) Uani 1 1 d . . . Cl3 Cl 0.36363(18) 0.71563(18) 0.15370(15) 0.0262(4) Uani 1 1 d . . . O1 O 0.8990(5) -0.1033(5) 0.4570(4) 0.0214(11) Uani 1 1 d . . . O2 O 0.5446(5) -0.0586(4) 0.1628(4) 0.0171(9) Uani 1 1 d . . . O3 O 0.4133(5) 0.3981(4) 0.3470(4) 0.0209(11) Uani 1 1 d . . . C1 C 0.8666(7) -0.3895(6) 0.4084(6) 0.0229(15) Uani 1 1 d . . . H1A H 0.7843 -0.4055 0.4378 0.034 Uiso 1 1 calc R . . H1B H 0.8907 -0.3698 0.4642 0.034 Uiso 1 1 calc R . . H1C H 0.9356 -0.4678 0.3902 0.034 Uiso 1 1 calc R . . C2 C 1.0130(7) -0.2578(8) 0.2306(8) 0.0317(18) Uani 1 1 d . . . H2A H 1.0683 -0.3448 0.2206 0.048 Uiso 1 1 calc R . . H2B H 1.0461 -0.2407 0.2825 0.048 Uiso 1 1 calc R . . H2C H 1.0144 -0.1908 0.1592 0.048 Uiso 1 1 calc R . . C3 C 0.8118(8) -0.3051(7) 0.1883(7) 0.0250(16) Uani 1 1 d . . . H3A H 0.8840 -0.3849 0.1759 0.037 Uiso 1 1 calc R . . H3B H 0.8017 -0.2357 0.1180 0.037 Uiso 1 1 calc R . . H3C H 0.7309 -0.3236 0.2182 0.037 Uiso 1 1 calc R . . C4 C 0.1733(6) 0.3388(7) 0.2658(6) 0.0187(13) Uani 1 1 d . . . H4A H 0.1020 0.3911 0.2218 0.028 Uiso 1 1 calc R . . H4B H 0.1809 0.3930 0.3035 0.028 Uiso 1 1 calc R . . H4C H 0.1548 0.2630 0.3208 0.028 Uiso 1 1 calc R . . C5 C 0.2852(6) 0.2146(6) 0.0917(6) 0.0160(13) Uani 1 1 d . . . H5A H 0.2097 0.2809 0.0563 0.024 Uiso 1 1 calc R . . H5B H 0.2638 0.1372 0.1391 0.024 Uiso 1 1 calc R . . H5C H 0.3600 0.1894 0.0348 0.024 Uiso 1 1 calc R . . C6 C 0.3375(7) 0.4351(6) 0.0797(6) 0.0217(14) Uani 1 1 d . . . H6A H 0.4118 0.4167 0.0206 0.033 Uiso 1 1 calc R . . H6B H 0.3503 0.4843 0.1193 0.033 Uiso 1 1 calc R . . H6C H 0.2568 0.4872 0.0474 0.033 Uiso 1 1 calc R . . C7 C 0.5024(6) 0.2932(6) 0.5967(5) 0.0163(13) Uani 1 1 d . . . H7A H 0.4464 0.2409 0.6235 0.024 Uiso 1 1 calc R . . H7B H 0.4629 0.3746 0.5410 0.024 Uiso 1 1 calc R . . H7C H 0.5117 0.3146 0.6587 0.024 Uiso 1 1 calc R . . C8 C 0.7289(6) 0.0601(6) 0.6474(5) 0.0147(12) Uani 1 1 d . . . H8A H 0.7189 0.0899 0.7110 0.022 Uiso 1 1 calc R . . H8B H 0.8218 0.0147 0.6239 0.022 Uiso 1 1 calc R . . H8C H 0.6820 -0.0002 0.6683 0.022 Uiso 1 1 calc R . . C9 C 0.7567(7) 0.2996(7) 0.5182(6) 0.0201(14) Uani 1 1 d . . . H9A H 0.7493 0.3129 0.5895 0.030 Uiso 1 1 calc R . . H9B H 0.7227 0.3850 0.4644 0.030 Uiso 1 1 calc R . . H9C H 0.8487 0.2548 0.4916 0.030 Uiso 1 1 calc R . . C10 C 0.7242(8) 0.4262(7) 0.2111(6) 0.0254(16) Uani 1 1 d . . . H10A H 0.7771 0.4627 0.1445 0.038 Uiso 1 1 calc R . . H10B H 0.7300 0.4485 0.2740 0.038 Uiso 1 1 calc R . . H10C H 0.6328 0.4631 0.1995 0.038 Uiso 1 1 calc R . . C11 C 0.9528(7) 0.1948(8) 0.2579(6) 0.0260(16) Uani 1 1 d . . . H11A H 0.9966 0.1011 0.2630 0.039 Uiso 1 1 calc R . . H11B H 0.9549 0.2097 0.3259 0.039 Uiso 1 1 calc R . . H11C H 0.9978 0.2451 0.1945 0.039 Uiso 1 1 calc R . . C12 C 0.8056(7) 0.2291(7) 0.1045(5) 0.0193(14) Uani 1 1 d . . . H12A H 0.8651 0.2721 0.0524 0.029 Uiso 1 1 calc R . . H12B H 0.7206 0.2695 0.0790 0.029 Uiso 1 1 calc R . . H12C H 0.8422 0.1355 0.1088 0.029 Uiso 1 1 calc R . . C13 C 0.8079(6) -0.0462(6) 0.4103(5) 0.0113(11) Uani 1 1 d . . . C14 C 0.5677(6) -0.0121(6) 0.2172(5) 0.0119(11) Uiso 1 1 d . . . C15 C 0.4775(6) 0.2947(6) 0.3358(5) 0.0131(12) Uani 1 1 d . . . C100 C 0.3462(7) 0.8692(7) 0.0532(6) 0.0250(15) Uani 1 1 d . . . H10D H 0.3793 0.8555 -0.0213 0.030 Uiso 1 1 calc R . . H10E H 0.3995 0.9093 0.0657 0.030 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 0.00998(15) 0.01177(16) 0.00660(16) -0.00203(12) -0.00011(11) -0.00493(12) Pt1 0.00947(12) 0.00973(12) 0.00797(13) -0.00327(9) -0.00121(9) -0.00296(9) Pt2 0.00909(12) 0.01016(12) 0.00725(13) -0.00222(9) -0.00226(8) -0.00333(9) Pt3 0.00829(12) 0.00953(12) 0.00682(12) -0.00237(9) -0.00129(8) -0.00369(9) P1 0.0126(7) 0.0132(7) 0.0144(8) -0.0063(6) 0.0003(6) -0.0039(6) P2 0.0104(7) 0.0119(7) 0.0092(7) -0.0023(6) -0.0037(6) -0.0028(6) P3 0.0120(7) 0.0134(7) 0.0083(7) -0.0039(6) -0.0013(6) -0.0052(6) P4 0.0116(7) 0.0140(7) 0.0085(8) -0.0032(6) 0.0009(6) -0.0064(6) Cl1 0.0173(10) 0.0236(11) 0.0133(11) -0.0051(9) -0.0012(8) -0.0016(9) Cl2 0.0308(9) 0.0281(9) 0.0264(10) -0.0106(7) -0.0032(7) -0.0138(7) Cl3 0.0326(9) 0.0283(9) 0.0211(9) -0.0095(7) -0.0015(7) -0.0137(7) O1 0.019(2) 0.021(2) 0.028(3) -0.014(2) -0.010(2) -0.0011(19) O2 0.020(2) 0.019(2) 0.012(2) -0.0045(18) -0.0049(18) -0.0048(19) O3 0.018(2) 0.013(2) 0.030(3) -0.012(2) -0.009(2) 0.0049(18) C1 0.024(4) 0.013(3) 0.025(4) -0.005(3) -0.002(3) -0.002(3) C2 0.014(3) 0.030(4) 0.047(5) -0.020(4) 0.009(3) -0.005(3) C3 0.028(4) 0.020(3) 0.029(4) -0.017(3) -0.004(3) -0.002(3) C4 0.011(3) 0.027(4) 0.020(4) -0.010(3) -0.006(3) -0.004(3) C5 0.015(3) 0.020(3) 0.015(3) -0.006(3) -0.007(2) -0.004(2) C6 0.026(4) 0.018(3) 0.020(4) 0.001(3) -0.008(3) -0.009(3) C7 0.019(3) 0.018(3) 0.014(3) -0.009(3) -0.002(2) -0.005(2) C8 0.017(3) 0.019(3) 0.008(3) -0.003(2) -0.006(2) -0.004(2) C9 0.023(3) 0.031(4) 0.017(3) -0.008(3) -0.001(3) -0.020(3) C10 0.039(4) 0.017(3) 0.021(4) -0.007(3) 0.004(3) -0.015(3) C11 0.021(4) 0.040(4) 0.021(4) -0.008(3) 0.001(3) -0.017(3) C12 0.028(4) 0.023(3) 0.009(3) -0.004(3) -0.001(3) -0.014(3) C13 0.012(3) 0.013(3) 0.008(3) -0.003(2) 0.003(2) -0.007(2) C15 0.012(3) 0.019(3) 0.007(3) 0.004(2) -0.003(2) -0.010(2) C100 0.027(4) 0.030(4) 0.021(4) -0.011(3) 0.008(3) -0.017(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 Pt3 2.7546(3) 2_656 ? Au1 Pt3 2.7546(3) . ? Au1 Pt1 2.9219(3) . ? Au1 Pt1 2.9219(3) 2_656 ? Au1 Pt2 2.9379(3) . ? Au1 Pt2 2.9379(3) 2_656 ? Pt1 C13 2.032(6) . ? Pt1 C14 2.076(6) . ? Pt1 P1 2.2467(16) . ? Pt1 Pt2 2.6468(4) . ? Pt1 Pt3 2.6672(4) . ? Pt2 C15 2.045(7) . ? Pt2 C14 2.059(6) . ? Pt2 P2 2.2491(15) . ? Pt2 Pt3 2.6653(4) . ? Pt3 C13 2.141(6) . ? Pt3 C15 2.147(6) . ? Pt3 P3 2.3046(15) . ? Pt3 P4 2.3333(16) . ? P1 C1 1.803(7) . ? P1 C3 1.805(7) . ? P1 C2 1.814(7) . ? P2 C6 1.809(7) . ? P2 C5 1.812(6) . ? P2 C4 1.821(7) . ? P3 C8 1.803(6) . ? P3 C7 1.820(6) . ? P3 C9 1.825(6) . ? P4 C12 1.808(7) . ? P4 C11 1.809(7) . ? P4 C10 1.827(7) . ? Cl2 C100 1.774(8) . ? Cl3 C100 1.769(8) . ? O1 C13 1.176(8) . ? O2 C14 1.180(7) . ? O3 C15 1.159(8) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C100 H10D 0.9900 . ? C100 H10E 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 Pt3 Au1 Pt3 180.0 2_656 . ? Pt3 Au1 Pt1 124.042(8) 2_656 . ? Pt3 Au1 Pt1 55.959(8) . . ? Pt3 Au1 Pt1 55.958(8) 2_656 2_656 ? Pt3 Au1 Pt1 124.041(8) . 2_656 ? Pt1 Au1 Pt1 179.999(1) . 2_656 ? Pt3 Au1 Pt2 124.277(7) 2_656 . ? Pt3 Au1 Pt2 55.724(7) . . ? Pt1 Au1 Pt2 53.703(8) . . ? Pt1 Au1 Pt2 126.296(8) 2_656 . ? Pt3 Au1 Pt2 55.723(7) 2_656 2_656 ? Pt3 Au1 Pt2 124.275(7) . 2_656 ? Pt1 Au1 Pt2 126.298(8) . 2_656 ? Pt1 Au1 Pt2 53.703(8) 2_656 2_656 ? Pt2 Au1 Pt2 179.999(2) . 2_656 ? C13 Pt1 C14 162.1(2) . . ? C13 Pt1 P1 97.06(17) . . ? C14 Pt1 P1 100.54(17) . . ? C13 Pt1 Pt2 112.26(17) . . ? C14 Pt1 Pt2 49.91(16) . . ? P1 Pt1 Pt2 150.11(4) . . ? C13 Pt1 Pt3 52.11(17) . . ? C14 Pt1 Pt3 110.00(16) . . ? P1 Pt1 Pt3 148.21(4) . . ? Pt2 Pt1 Pt3 60.205(10) . . ? C13 Pt1 Au1 79.83(17) . . ? C14 Pt1 Au1 91.10(17) . . ? P1 Pt1 Au1 130.80(4) . . ? Pt2 Pt1 Au1 63.458(8) . . ? Pt3 Pt1 Au1 58.845(8) . . ? C15 Pt2 C14 162.9(2) . . ? C15 Pt2 P2 94.97(17) . . ? C14 Pt2 P2 101.96(17) . . ? C15 Pt2 Pt1 112.45(17) . . ? C14 Pt2 Pt1 50.49(17) . . ? P2 Pt2 Pt1 152.29(4) . . ? C15 Pt2 Pt3 52.23(17) . . ? C14 Pt2 Pt3 110.65(17) . . ? P2 Pt2 Pt3 146.62(4) . . ? Pt1 Pt2 Pt3 60.278(10) . . ? C15 Pt2 Au1 80.18(17) . . ? C14 Pt2 Au1 91.00(17) . . ? P2 Pt2 Au1 129.27(4) . . ? Pt1 Pt2 Au1 62.839(8) . . ? Pt3 Pt2 Au1 58.652(8) . . ? C13 Pt3 C15 156.4(2) . . ? C13 Pt3 P3 99.88(17) . . ? C15 Pt3 P3 99.79(18) . . ? C13 Pt3 P4 94.88(16) . . ? C15 Pt3 P4 93.04(16) . . ? P3 Pt3 P4 103.55(6) . . ? C13 Pt3 Pt2 107.95(16) . . ? C15 Pt3 Pt2 48.85(17) . . ? P3 Pt3 Pt2 143.17(4) . . ? P4 Pt3 Pt2 97.70(4) . . ? C13 Pt3 Pt1 48.48(16) . . ? C15 Pt3 Pt1 108.32(17) . . ? P3 Pt3 Pt1 142.93(4) . . ? P4 Pt3 Pt1 98.66(4) . . ? Pt2 Pt3 Pt1 59.517(8) . . ? C13 Pt3 Au1 82.18(16) . . ? C15 Pt3 Au1 83.05(16) . . ? P3 Pt3 Au1 95.65(4) . . ? P4 Pt3 Au1 160.78(4) . . ? Pt2 Pt3 Au1 65.624(9) . . ? Pt1 Pt3 Au1 65.196(9) . . ? C1 P1 C3 104.7(4) . . ? C1 P1 C2 102.7(4) . . ? C3 P1 C2 102.5(4) . . ? C1 P1 Pt1 114.5(2) . . ? C3 P1 Pt1 116.4(2) . . ? C2 P1 Pt1 114.4(3) . . ? C6 P2 C5 103.1(3) . . ? C6 P2 C4 101.9(3) . . ? C5 P2 C4 103.8(3) . . ? C6 P2 Pt2 114.4(2) . . ? C5 P2 Pt2 118.7(2) . . ? C4 P2 Pt2 113.0(2) . . ? C8 P3 C7 105.0(3) . . ? C8 P3 C9 101.0(3) . . ? C7 P3 C9 101.4(3) . . ? C8 P3 Pt3 113.9(2) . . ? C7 P3 Pt3 113.7(2) . . ? C9 P3 Pt3 120.0(2) . . ? C12 P4 C11 101.4(3) . . ? C12 P4 C10 101.9(3) . . ? C11 P4 C10 104.3(4) . . ? C12 P4 Pt3 117.7(2) . . ? C11 P4 Pt3 115.0(3) . . ? C10 P4 Pt3 114.5(3) . . ? P1 C1 H1A 109.5 . . ? P1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? P1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? P1 C2 H2A 109.5 . . ? P1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? P1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? P1 C3 H3A 109.5 . . ? P1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? P1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? P2 C4 H4A 109.5 . . ? P2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? P2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? P2 C5 H5A 109.5 . . ? P2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? P2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? P2 C6 H6A 109.5 . . ? P2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? P2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? P3 C7 H7A 109.5 . . ? P3 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? P3 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? P3 C8 H8A 109.5 . . ? P3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? P3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? P3 C9 H9A 109.5 . . ? P3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? P3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? P4 C10 H10A 109.5 . . ? P4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? P4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? P4 C11 H11A 109.5 . . ? P4 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? P4 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? P4 C12 H12A 109.5 . . ? P4 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? P4 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O1 C13 Pt1 144.1(5) . . ? O1 C13 Pt3 136.4(5) . . ? Pt1 C13 Pt3 79.4(2) . . ? O2 C14 Pt2 141.0(5) . . ? O2 C14 Pt1 139.3(5) . . ? Pt2 C14 Pt1 79.6(2) . . ? O3 C15 Pt2 144.9(5) . . ? O3 C15 Pt3 136.2(5) . . ? Pt2 C15 Pt3 78.9(2) . . ? Cl3 C100 Cl2 111.7(4) . . ? Cl3 C100 H10D 109.3 . . ? Cl2 C100 H10D 109.3 . . ? Cl3 C100 H10E 109.3 . . ? Cl2 C100 H10E 109.3 . . ? H10D C100 H10E 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 Pt3 Au1 Pt1 C13 -128.37(17) 2_656 . . . ? Pt3 Au1 Pt1 C13 51.63(17) . . . . ? Pt1 Au1 Pt1 C13 148(8) 2_656 . . . ? Pt2 Au1 Pt1 C13 121.32(17) . . . . ? Pt2 Au1 Pt1 C13 -58.68(17) 2_656 . . . ? Pt3 Au1 Pt1 C14 67.16(16) 2_656 . . . ? Pt3 Au1 Pt1 C14 -112.84(16) . . . . ? Pt1 Au1 Pt1 C14 -17(8) 2_656 . . . ? Pt2 Au1 Pt1 C14 -43.15(16) . . . . ? Pt2 Au1 Pt1 C14 136.85(16) 2_656 . . . ? Pt3 Au1 Pt1 P1 -37.79(6) 2_656 . . . ? Pt3 Au1 Pt1 P1 142.21(6) . . . . ? Pt1 Au1 Pt1 P1 -122(8) 2_656 . . . ? Pt2 Au1 Pt1 P1 -148.10(6) . . . . ? Pt2 Au1 Pt1 P1 31.90(6) 2_656 . . . ? Pt3 Au1 Pt1 Pt2 110.310(11) 2_656 . . . ? Pt3 Au1 Pt1 Pt2 -69.691(11) . . . . ? Pt1 Au1 Pt1 Pt2 26(8) 2_656 . . . ? Pt2 Au1 Pt1 Pt2 180.0 2_656 . . . ? Pt3 Au1 Pt1 Pt3 180.0 2_656 . . . ? Pt1 Au1 Pt1 Pt3 96(8) 2_656 . . . ? Pt2 Au1 Pt1 Pt3 69.691(11) . . . . ? Pt2 Au1 Pt1 Pt3 -110.308(11) 2_656 . . . ? C13 Pt1 Pt2 C15 -0.1(3) . . . . ? C14 Pt1 Pt2 C15 -178.1(3) . . . . ? P1 Pt1 Pt2 C15 -168.2(2) . . . . ? Pt3 Pt1 Pt2 C15 -2.44(18) . . . . ? Au1 Pt1 Pt2 C15 65.21(18) . . . . ? C13 Pt1 Pt2 C14 178.0(3) . . . . ? P1 Pt1 Pt2 C14 10.0(2) . . . . ? Pt3 Pt1 Pt2 C14 175.7(2) . . . . ? Au1 Pt1 Pt2 C14 -116.6(2) . . . . ? C13 Pt1 Pt2 P2 171.1(2) . . . . ? C14 Pt1 Pt2 P2 -6.9(2) . . . . ? P1 Pt1 Pt2 P2 3.05(13) . . . . ? Pt3 Pt1 Pt2 P2 168.78(9) . . . . ? Au1 Pt1 Pt2 P2 -123.57(9) . . . . ? C13 Pt1 Pt2 Pt3 2.33(18) . . . . ? C14 Pt1 Pt2 Pt3 -175.7(2) . . . . ? P1 Pt1 Pt2 Pt3 -165.74(9) . . . . ? Au1 Pt1 Pt2 Pt3 67.643(9) . . . . ? C13 Pt1 Pt2 Au1 -65.31(18) . . . . ? C14 Pt1 Pt2 Au1 116.6(2) . . . . ? P1 Pt1 Pt2 Au1 126.62(9) . . . . ? Pt3 Pt1 Pt2 Au1 -67.643(9) . . . . ? Pt3 Au1 Pt2 C15 128.50(17) 2_656 . . . ? Pt3 Au1 Pt2 C15 -51.50(17) . . . . ? Pt1 Au1 Pt2 C15 -121.63(17) . . . . ? Pt1 Au1 Pt2 C15 58.37(17) 2_656 . . . ? Pt2 Au1 Pt2 C15 19(16) 2_656 . . . ? Pt3 Au1 Pt2 C14 -66.27(17) 2_656 . . . ? Pt3 Au1 Pt2 C14 113.73(17) . . . . ? Pt1 Au1 Pt2 C14 43.60(17) . . . . ? Pt1 Au1 Pt2 C14 -136.40(17) 2_656 . . . ? Pt2 Au1 Pt2 C14 -176(16) 2_656 . . . ? Pt3 Au1 Pt2 P2 40.10(5) 2_656 . . . ? Pt3 Au1 Pt2 P2 -139.90(5) . . . . ? Pt1 Au1 Pt2 P2 149.98(5) . . . . ? Pt1 Au1 Pt2 P2 -30.02(5) 2_656 . . . ? Pt2 Au1 Pt2 P2 -70(16) 2_656 . . . ? Pt3 Au1 Pt2 Pt1 -109.874(11) 2_656 . . . ? Pt3 Au1 Pt2 Pt1 70.126(11) . . . . ? Pt1 Au1 Pt2 Pt1 180.0 2_656 . . . ? Pt2 Au1 Pt2 Pt1 140(16) 2_656 . . . ? Pt3 Au1 Pt2 Pt3 180.0 2_656 . . . ? Pt1 Au1 Pt2 Pt3 -70.126(11) . . . . ? Pt1 Au1 Pt2 Pt3 109.874(11) 2_656 . . . ? Pt2 Au1 Pt2 Pt3 70(16) 2_656 . . . ? C15 Pt2 Pt3 C13 175.0(3) . . . . ? C14 Pt2 Pt3 C13 -5.7(3) . . . . ? P2 Pt2 Pt3 C13 -172.70(18) . . . . ? Pt1 Pt2 Pt3 C13 -2.15(17) . . . . ? Au1 Pt2 Pt3 C13 72.32(17) . . . . ? C14 Pt2 Pt3 C15 179.3(3) . . . . ? P2 Pt2 Pt3 C15 12.3(2) . . . . ? Pt1 Pt2 Pt3 C15 -177.1(2) . . . . ? Au1 Pt2 Pt3 C15 -102.7(2) . . . . ? C15 Pt2 Pt3 P3 37.8(2) . . . . ? C14 Pt2 Pt3 P3 -142.9(2) . . . . ? P2 Pt2 Pt3 P3 50.12(10) . . . . ? Pt1 Pt2 Pt3 P3 -139.34(7) . . . . ? Au1 Pt2 Pt3 P3 -64.87(7) . . . . ? C15 Pt2 Pt3 P4 -87.3(2) . . . . ? C14 Pt2 Pt3 P4 92.01(19) . . . . ? P2 Pt2 Pt3 P4 -74.99(9) . . . . ? Pt1 Pt2 Pt3 P4 95.55(4) . . . . ? Au1 Pt2 Pt3 P4 170.02(4) . . . . ? C15 Pt2 Pt3 Pt1 177.1(2) . . . . ? C14 Pt2 Pt3 Pt1 -3.53(18) . . . . ? P2 Pt2 Pt3 Pt1 -170.54(8) . . . . ? Au1 Pt2 Pt3 Pt1 74.471(9) . . . . ? C15 Pt2 Pt3 Au1 102.7(2) . . . . ? C14 Pt2 Pt3 Au1 -78.01(18) . . . . ? P2 Pt2 Pt3 Au1 114.99(8) . . . . ? Pt1 Pt2 Pt3 Au1 -74.471(9) . . . . ? C14 Pt1 Pt3 C13 -179.2(3) . . . . ? P1 Pt1 Pt3 C13 -16.2(2) . . . . ? Pt2 Pt1 Pt3 C13 177.3(2) . . . . ? Au1 Pt1 Pt3 C13 102.1(2) . . . . ? C13 Pt1 Pt3 C15 -175.0(3) . . . . ? C14 Pt1 Pt3 C15 5.8(2) . . . . ? P1 Pt1 Pt3 C15 168.78(19) . . . . ? Pt2 Pt1 Pt3 C15 2.26(17) . . . . ? Au1 Pt1 Pt3 C15 -72.93(17) . . . . ? C13 Pt1 Pt3 P3 -37.6(2) . . . . ? C14 Pt1 Pt3 P3 143.11(19) . . . . ? P1 Pt1 Pt3 P3 -53.86(11) . . . . ? Pt2 Pt1 Pt3 P3 139.62(7) . . . . ? Au1 Pt1 Pt3 P3 64.43(7) . . . . ? C13 Pt1 Pt3 P4 88.9(2) . . . . ? C14 Pt1 Pt3 P4 -90.39(19) . . . . ? P1 Pt1 Pt3 P4 72.64(9) . . . . ? Pt2 Pt1 Pt3 P4 -93.88(4) . . . . ? Au1 Pt1 Pt3 P4 -169.07(4) . . . . ? C13 Pt1 Pt3 Pt2 -177.3(2) . . . . ? C14 Pt1 Pt3 Pt2 3.49(18) . . . . ? P1 Pt1 Pt3 Pt2 166.52(8) . . . . ? Au1 Pt1 Pt3 Pt2 -75.194(10) . . . . ? C13 Pt1 Pt3 Au1 -102.1(2) . . . . ? C14 Pt1 Pt3 Au1 78.68(18) . . . . ? P1 Pt1 Pt3 Au1 -118.28(8) . . . . ? Pt2 Pt1 Pt3 Au1 75.194(10) . . . . ? Pt3 Au1 Pt3 C13 75(4) 2_656 . . . ? Pt1 Au1 Pt3 C13 -47.65(16) . . . . ? Pt1 Au1 Pt3 C13 132.35(16) 2_656 . . . ? Pt2 Au1 Pt3 C13 -113.81(16) . . . . ? Pt2 Au1 Pt3 C13 66.19(16) 2_656 . . . ? Pt3 Au1 Pt3 C15 -124(4) 2_656 . . . ? Pt1 Au1 Pt3 C15 113.91(17) . . . . ? Pt1 Au1 Pt3 C15 -66.09(17) 2_656 . . . ? Pt2 Au1 Pt3 C15 47.74(17) . . . . ? Pt2 Au1 Pt3 C15 -132.26(17) 2_656 . . . ? Pt3 Au1 Pt3 P3 -25(4) 2_656 . . . ? Pt1 Au1 Pt3 P3 -146.88(4) . . . . ? Pt1 Au1 Pt3 P3 33.12(4) 2_656 . . . ? Pt2 Au1 Pt3 P3 146.95(4) . . . . ? Pt2 Au1 Pt3 P3 -33.04(4) 2_656 . . . ? Pt3 Au1 Pt3 P4 157(4) 2_656 . . . ? Pt1 Au1 Pt3 P4 34.71(12) . . . . ? Pt1 Au1 Pt3 P4 -145.29(12) 2_656 . . . ? Pt2 Au1 Pt3 P4 -31.45(12) . . . . ? Pt2 Au1 Pt3 P4 148.55(12) 2_656 . . . ? Pt3 Au1 Pt3 Pt2 -172(4) 2_656 . . . ? Pt1 Au1 Pt3 Pt2 66.164(10) . . . . ? Pt1 Au1 Pt3 Pt2 -113.835(10) 2_656 . . . ? Pt2 Au1 Pt3 Pt2 180.0 2_656 . . . ? Pt3 Au1 Pt3 Pt1 122(4) 2_656 . . . ? Pt1 Au1 Pt3 Pt1 180.0 2_656 . . . ? Pt2 Au1 Pt3 Pt1 -66.164(10) . . . . ? Pt2 Au1 Pt3 Pt1 113.837(10) 2_656 . . . ? C13 Pt1 P1 C1 64.3(3) . . . . ? C14 Pt1 P1 C1 -119.0(3) . . . . ? Pt2 Pt1 P1 C1 -126.8(3) . . . . ? Pt3 Pt1 P1 C1 77.2(3) . . . . ? Au1 Pt1 P1 C1 -18.3(3) . . . . ? C13 Pt1 P1 C3 -173.2(4) . . . . ? C14 Pt1 P1 C3 3.4(4) . . . . ? Pt2 Pt1 P1 C3 -4.3(3) . . . . ? Pt3 Pt1 P1 C3 -160.4(3) . . . . ? Au1 Pt1 P1 C3 104.2(3) . . . . ? C13 Pt1 P1 C2 -53.8(4) . . . . ? C14 Pt1 P1 C2 122.8(4) . . . . ? Pt2 Pt1 P1 C2 115.1(3) . . . . ? Pt3 Pt1 P1 C2 -41.0(4) . . . . ? Au1 Pt1 P1 C2 -136.4(3) . . . . ? C15 Pt2 P2 C6 58.1(3) . . . . ? C14 Pt2 P2 C6 -119.3(3) . . . . ? Pt1 Pt2 P2 C6 -113.8(3) . . . . ? Pt3 Pt2 P2 C6 48.3(3) . . . . ? Au1 Pt2 P2 C6 139.4(3) . . . . ? C15 Pt2 P2 C5 -179.8(3) . . . . ? C14 Pt2 P2 C5 2.8(3) . . . . ? Pt1 Pt2 P2 C5 8.3(3) . . . . ? Pt3 Pt2 P2 C5 170.4(3) . . . . ? Au1 Pt2 P2 C5 -98.5(3) . . . . ? C15 Pt2 P2 C4 -58.0(3) . . . . ? C14 Pt2 P2 C4 124.7(3) . . . . ? Pt1 Pt2 P2 C4 130.1(2) . . . . ? Pt3 Pt2 P2 C4 -67.7(3) . . . . ? Au1 Pt2 P2 C4 23.4(3) . . . . ? C13 Pt3 P3 C8 -23.5(3) . . . . ? C15 Pt3 P3 C8 143.5(3) . . . . ? P4 Pt3 P3 C8 -121.0(2) . . . . ? Pt2 Pt3 P3 C8 115.5(2) . . . . ? Pt1 Pt3 P3 C8 4.2(3) . . . . ? Au1 Pt3 P3 C8 59.6(2) . . . . ? C13 Pt3 P3 C7 -143.6(3) . . . . ? C15 Pt3 P3 C7 23.3(3) . . . . ? P4 Pt3 P3 C7 118.9(2) . . . . ? Pt2 Pt3 P3 C7 -4.6(3) . . . . ? Pt1 Pt3 P3 C7 -115.9(2) . . . . ? Au1 Pt3 P3 C7 -60.6(2) . . . . ? C13 Pt3 P3 C9 96.3(3) . . . . ? C15 Pt3 P3 C9 -96.8(3) . . . . ? P4 Pt3 P3 C9 -1.2(3) . . . . ? Pt2 Pt3 P3 C9 -124.7(3) . . . . ? Pt1 Pt3 P3 C9 123.9(3) . . . . ? Au1 Pt3 P3 C9 179.3(3) . . . . ? C13 Pt3 P4 C12 78.8(3) . . . . ? C15 Pt3 P4 C12 -79.0(3) . . . . ? P3 Pt3 P4 C12 -179.8(3) . . . . ? Pt2 Pt3 P4 C12 -30.1(3) . . . . ? Pt1 Pt3 P4 C12 30.1(3) . . . . ? Au1 Pt3 P4 C12 -1.4(3) . . . . ? C13 Pt3 P4 C11 -40.6(3) . . . . ? C15 Pt3 P4 C11 161.6(3) . . . . ? P3 Pt3 P4 C11 60.8(3) . . . . ? Pt2 Pt3 P4 C11 -149.5(3) . . . . ? Pt1 Pt3 P4 C11 -89.3(3) . . . . ? Au1 Pt3 P4 C11 -120.9(3) . . . . ? C13 Pt3 P4 C10 -161.5(3) . . . . ? C15 Pt3 P4 C10 40.8(3) . . . . ? P3 Pt3 P4 C10 -60.1(3) . . . . ? Pt2 Pt3 P4 C10 89.7(3) . . . . ? Pt1 Pt3 P4 C10 149.8(3) . . . . ? Au1 Pt3 P4 C10 118.3(3) . . . . ? C14 Pt1 C13 O1 -177.2(8) . . . . ? P1 Pt1 C13 O1 -8.1(9) . . . . ? Pt2 Pt1 C13 O1 177.9(8) . . . . ? Pt3 Pt1 C13 O1 -179.5(10) . . . . ? Au1 Pt1 C13 O1 122.2(9) . . . . ? C14 Pt1 C13 Pt3 2.3(8) . . . . ? P1 Pt1 C13 Pt3 171.47(12) . . . . ? Pt2 Pt1 C13 Pt3 -2.6(2) . . . . ? Au1 Pt1 C13 Pt3 -58.24(12) . . . . ? C15 Pt3 C13 O1 -168.5(6) . . . . ? P3 Pt3 C13 O1 -22.3(7) . . . . ? P4 Pt3 C13 O1 82.4(7) . . . . ? Pt2 Pt3 C13 O1 -177.9(7) . . . . ? Pt1 Pt3 C13 O1 179.6(8) . . . . ? Au1 Pt3 C13 O1 -116.8(7) . . . . ? C15 Pt3 C13 Pt1 11.9(6) . . . . ? P3 Pt3 C13 Pt1 158.06(12) . . . . ? P4 Pt3 C13 Pt1 -97.25(14) . . . . ? Pt2 Pt3 C13 Pt1 2.48(19) . . . . ? Au1 Pt3 C13 Pt1 63.64(13) . . . . ? C15 Pt2 C14 O2 -173.9(7) . . . . ? P2 Pt2 C14 O2 -3.0(8) . . . . ? Pt1 Pt2 C14 O2 -179.7(9) . . . . ? Pt3 Pt2 C14 O2 -175.7(7) . . . . ? Au1 Pt2 C14 O2 127.6(8) . . . . ? C15 Pt2 C14 Pt1 5.8(9) . . . . ? P2 Pt2 C14 Pt1 176.71(11) . . . . ? Pt3 Pt2 C14 Pt1 4.0(2) . . . . ? Au1 Pt2 C14 Pt1 -52.69(14) . . . . ? C13 Pt1 C14 O2 173.8(7) . . . . ? P1 Pt1 C14 O2 4.8(8) . . . . ? Pt2 Pt1 C14 O2 179.7(9) . . . . ? Pt3 Pt1 C14 O2 175.8(7) . . . . ? Au1 Pt1 C14 O2 -127.2(7) . . . . ? C13 Pt1 C14 Pt2 -5.9(9) . . . . ? P1 Pt1 C14 Pt2 -174.96(12) . . . . ? Pt3 Pt1 C14 Pt2 -4.0(2) . . . . ? Au1 Pt1 C14 Pt2 53.11(15) . . . . ? C14 Pt2 C15 O3 176.9(8) . . . . ? P2 Pt2 C15 O3 5.8(9) . . . . ? Pt1 Pt2 C15 O3 -178.3(8) . . . . ? Pt3 Pt2 C15 O3 179.1(10) . . . . ? Au1 Pt2 C15 O3 -123.2(9) . . . . ? C14 Pt2 C15 Pt3 -2.2(9) . . . . ? P2 Pt2 C15 Pt3 -173.24(12) . . . . ? Pt1 Pt2 C15 Pt3 2.7(2) . . . . ? Au1 Pt2 C15 Pt3 57.73(12) . . . . ? C13 Pt3 C15 O3 168.8(6) . . . . ? P3 Pt3 C15 O3 22.7(7) . . . . ? P4 Pt3 C15 O3 -81.6(7) . . . . ? Pt2 Pt3 C15 O3 -179.2(8) . . . . ? Pt1 Pt3 C15 O3 178.2(7) . . . . ? Au1 Pt3 C15 O3 117.2(7) . . . . ? C13 Pt3 C15 Pt2 -12.0(6) . . . . ? P3 Pt3 C15 Pt2 -158.11(12) . . . . ? P4 Pt3 C15 Pt2 97.57(14) . . . . ? Pt1 Pt3 C15 Pt2 -2.59(19) . . . . ? Au1 Pt3 C15 Pt2 -63.54(13) . . . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 28.36 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 3.739 _refine_diff_density_min -2.939 _refine_diff_density_rms 0.400