Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Audi Fong, S-W.' 'Henderson, William' 'Hor, T.S. Andy' 'Oliver, Allen G.' 'Richard, Clifton E. F.' 'Vittal, Jagadese J.' _publ_contact_author_name 'Prof William Henderson' _publ_contact_author_address ; Prof William Henderson Department of Chemistry University of Waikato Private Bag 3105 Hamilton NEW ZEALAND ; data_071 _database_code_CSD 154466 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C73 H62.50 Cl2 F6 P5 Pt2 S2' _chemical_formula_weight 1733.78 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c 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 21.3742(6) _cell_length_b 18.7308(6) _cell_length_c 17.1833(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.025(1) _cell_angle_gamma 90.00 _cell_volume 6879.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.06 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'mulfaceted block' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.674 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3406 _exptl_absorpt_coefficient_mu 4.376 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.5713 _exptl_absorpt_correction_T_max 0.6822 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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 '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17188 _diffrn_reflns_av_R_equivalents 0.0217 _diffrn_reflns_av_sigmaI/netI 0.0249 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6043 _reflns_number_gt 5394 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _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^)+(0.0243P)^2^+12.6587P] 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 SHELXL _refine_ls_extinction_coef 0.000089(13) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 6043 _refine_ls_number_parameters 412 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0268 _refine_ls_R_factor_gt 0.0218 _refine_ls_wR_factor_ref 0.0537 _refine_ls_wR_factor_gt 0.0518 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.075 _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 Pt1 Pt 0.422104(5) 0.716254(6) 0.242339(7) 0.02362(5) Uani 1 1 d . . . S1 S 0.50465(4) 0.67931(6) 0.16361(5) 0.0347(2) Uani 1 1 d . . . H1 H 0.513(4) 0.715(4) 0.108(5) 0.050 Uiso 0.50 1 d P . . P1 P 0.35231(4) 0.73976(5) 0.34062(5) 0.02851(19) Uani 1 1 d . . . P2 P 0.35984(4) 0.74142(5) 0.13877(5) 0.02625(18) Uani 1 1 d . . . C1A C 0.36787(18) 0.82223(19) 0.39350(19) 0.0359(8) Uani 1 1 d . . . C2A C 0.3247(2) 0.8482(2) 0.4474(2) 0.0543(11) Uani 1 1 d . . . H2A H 0.2868 0.8239 0.4557 0.065 Uiso 1 1 calc R . . C3A C 0.3380(3) 0.9100(3) 0.4884(3) 0.0731(15) Uani 1 1 d . . . H3A H 0.3091 0.9274 0.5250 0.088 Uiso 1 1 calc R . . C4A C 0.3930(3) 0.9460(2) 0.4763(3) 0.0687(15) Uani 1 1 d . . . H4A H 0.4017 0.9875 0.5050 0.082 Uiso 1 1 calc R . . C5A C 0.4355(2) 0.9219(2) 0.4224(3) 0.0555(12) Uani 1 1 d . . . H5A H 0.4728 0.9473 0.4137 0.067 Uiso 1 1 calc R . . C6A C 0.42323(18) 0.8598(2) 0.3807(2) 0.0407(9) Uani 1 1 d . . . H6A H 0.4523 0.8431 0.3439 0.049 Uiso 1 1 calc R . . C1B C 0.36073(16) 0.66779(19) 0.4116(2) 0.0339(8) Uani 1 1 d . . . C2B C 0.3699(2) 0.6792(2) 0.4903(2) 0.0546(11) Uani 1 1 d . . . H2B H 0.3685 0.7259 0.5105 0.066 Uiso 1 1 calc R . . C3B C 0.3810(3) 0.6219(3) 0.5395(3) 0.0765(16) Uani 1 1 d . . . H3B H 0.3871 0.6301 0.5929 0.092 Uiso 1 1 calc R . . C4B C 0.3832(3) 0.5537(3) 0.5116(3) 0.0738(15) Uani 1 1 d . . . H4B H 0.3912 0.5154 0.5456 0.089 Uiso 1 1 calc R . . C5B C 0.3736(2) 0.5412(2) 0.4335(3) 0.0552(11) Uani 1 1 d . . . H5B H 0.3746 0.4942 0.4143 0.066 Uiso 1 1 calc R . . C6B C 0.36248(17) 0.5973(2) 0.3833(2) 0.0426(9) Uani 1 1 d . . . H6B H 0.3561 0.5884 0.3300 0.051 Uiso 1 1 calc R . . C1C C 0.26791(16) 0.7438(2) 0.3223(2) 0.0353(8) Uani 1 1 d . . . C2C C 0.22953(18) 0.6851(2) 0.3344(2) 0.0459(9) Uani 1 1 d . . . H2C H 0.2468 0.6426 0.3541 0.055 Uiso 1 1 calc R . . C3C C 0.1663(2) 0.6882(3) 0.3179(3) 0.0574(12) Uani 1 1 d . . . H3CA H 0.1409 0.6481 0.3270 0.069 Uiso 1 1 calc R . . C4C C 0.1405(2) 0.7493(3) 0.2883(3) 0.0662(14) Uani 1 1 d . . . H4C H 0.0975 0.7509 0.2767 0.079 Uiso 1 1 calc R . . C5C C 0.1772(2) 0.8080(3) 0.2757(3) 0.0646(14) Uani 1 1 d . . . H5C H 0.1594 0.8498 0.2551 0.078 Uiso 1 1 calc R . . C6C C 0.24105(18) 0.8060(2) 0.2934(2) 0.0477(10) Uani 1 1 d . . . H6C H 0.2659 0.8468 0.2858 0.057 Uiso 1 1 calc R . . C1D C 0.32944(15) 0.83192(18) 0.13663(19) 0.0306(7) Uani 1 1 d . . . C2D C 0.35555(18) 0.88253(19) 0.1858(2) 0.0384(8) Uani 1 1 d . . . H2D H 0.3888 0.8696 0.2187 0.046 Uiso 1 1 calc R . . C3D C 0.3332(2) 0.9520(2) 0.1870(2) 0.0509(10) Uani 1 1 d . . . H3D H 0.3511 0.9860 0.2206 0.061 Uiso 1 1 calc R . . C4D C 0.2845(2) 0.9706(2) 0.1385(3) 0.0554(11) Uani 1 1 d . . . H4D H 0.2673 1.0167 0.1414 0.066 Uiso 1 1 calc R . . C5D C 0.2607(2) 0.9221(2) 0.0857(3) 0.0529(11) Uani 1 1 d . . . H5D H 0.2291 0.9362 0.0509 0.063 Uiso 1 1 calc R . . C6D C 0.28297(17) 0.8534(2) 0.0839(2) 0.0407(9) Uani 1 1 d . . . H6D H 0.2671 0.8207 0.0473 0.049 Uiso 1 1 calc R . . C1E C 0.39729(15) 0.73554(19) 0.04297(19) 0.0308(8) Uani 1 1 d . . . C2E C 0.43631(19) 0.7917(2) 0.0201(2) 0.0459(10) Uani 1 1 d . . . H2E H 0.4412 0.8315 0.0528 0.055 Uiso 1 1 calc R . . C3E C 0.4679(2) 0.7890(3) -0.0506(3) 0.0561(12) Uani 1 1 d . . . H3E H 0.4942 0.8269 -0.0653 0.067 Uiso 1 1 calc R . . C4E C 0.4608(2) 0.7319(3) -0.0983(3) 0.0644(14) Uani 1 1 d . . . H4E H 0.4825 0.7300 -0.1458 0.077 Uiso 1 1 calc R . . C5E C 0.4218(3) 0.6769(3) -0.0772(3) 0.0762(16) Uani 1 1 d . . . H5E H 0.4163 0.6379 -0.1110 0.091 Uiso 1 1 calc R . . C6E C 0.3903(2) 0.6783(3) -0.0059(2) 0.0534(11) Uani 1 1 d . . . H6E H 0.3644 0.6400 0.0085 0.064 Uiso 1 1 calc R . . C1F C 0.29689(15) 0.67604(19) 0.13618(18) 0.0296(7) Uani 1 1 d . . . C2F C 0.23348(16) 0.6912(2) 0.1268(2) 0.0371(8) Uani 1 1 d . . . H2F H 0.2205 0.7387 0.1193 0.045 Uiso 1 1 calc R . . C3F C 0.18944(18) 0.6370(3) 0.1285(2) 0.0478(10) Uani 1 1 d . . . H3F H 0.1468 0.6481 0.1231 0.057 Uiso 1 1 calc R . . C4F C 0.20753(19) 0.5670(3) 0.1379(2) 0.0527(11) Uani 1 1 d . . . H4F H 0.1774 0.5304 0.1377 0.063 Uiso 1 1 calc R . . C5F C 0.2707(2) 0.5507(2) 0.1476(3) 0.0539(11) Uani 1 1 d . . . H5F H 0.2834 0.5030 0.1545 0.065 Uiso 1 1 calc R . . C6F C 0.31455(18) 0.6049(2) 0.1471(2) 0.0410(9) Uani 1 1 d . . . H6F H 0.3570 0.5937 0.1543 0.049 Uiso 1 1 calc R . . P3 P 0.0000 0.56708(9) 0.2500 0.0457(4) Uani 1 2 d SD . . F1 F -0.03564(13) 0.56693(18) 0.16897(16) 0.0798(9) Uani 1 1 d D . . F2 F 0.06521(11) 0.56707(17) 0.20565(17) 0.0776(8) Uani 1 1 d D . . F3 F 0.0000 0.6517(2) 0.2500 0.0867(13) Uani 1 2 d SD . . F4 F 0.0000 0.4822(2) 0.2500 0.0745(11) Uani 1 2 d SD . . C1S C 0.0000 0.0054(6) 0.2500 0.211(9) Uani 1 2 d S . . Cl1A Cl 0.06790(10) -0.03739(12) 0.26589(11) 0.1228(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01950(8) 0.02884(8) 0.02253(7) -0.00060(5) -0.00110(5) -0.00136(5) S1 0.0226(4) 0.0557(6) 0.0259(4) -0.0065(4) -0.0021(3) 0.0033(4) P1 0.0291(5) 0.0311(5) 0.0253(4) -0.0008(4) 0.0038(3) -0.0020(4) P2 0.0235(4) 0.0309(5) 0.0243(4) -0.0004(4) -0.0025(3) -0.0006(4) C1A 0.050(2) 0.0296(19) 0.0278(17) 0.0007(15) -0.0007(16) 0.0005(17) C2A 0.076(3) 0.042(2) 0.045(2) -0.0050(19) 0.021(2) -0.002(2) C3A 0.121(5) 0.049(3) 0.049(3) -0.014(2) 0.019(3) 0.003(3) C4A 0.122(5) 0.034(2) 0.050(3) -0.014(2) -0.018(3) 0.003(3) C5A 0.072(3) 0.035(2) 0.060(3) -0.001(2) -0.024(2) -0.010(2) C6A 0.050(2) 0.036(2) 0.0361(19) -0.0007(16) -0.0108(17) -0.0008(18) C1B 0.0320(18) 0.038(2) 0.0322(18) 0.0037(15) 0.0064(14) -0.0044(16) C2B 0.080(3) 0.050(3) 0.034(2) 0.0039(19) 0.005(2) 0.000(2) C3B 0.120(5) 0.070(3) 0.040(2) 0.017(2) 0.007(3) 0.007(3) C4B 0.100(4) 0.057(3) 0.064(3) 0.029(3) 0.007(3) 0.002(3) C5B 0.059(3) 0.036(2) 0.071(3) 0.008(2) 0.006(2) -0.004(2) C6B 0.040(2) 0.041(2) 0.047(2) 0.0017(18) 0.0021(17) -0.0073(18) C1C 0.0282(18) 0.048(2) 0.0301(18) -0.0011(16) 0.0065(14) 0.0048(17) C2C 0.036(2) 0.056(3) 0.045(2) -0.002(2) 0.0016(17) -0.009(2) C3C 0.038(2) 0.083(3) 0.051(3) -0.007(2) -0.0016(19) -0.013(2) C4C 0.028(2) 0.118(4) 0.053(3) -0.010(3) 0.004(2) 0.007(3) C5C 0.043(3) 0.092(4) 0.059(3) 0.008(3) 0.009(2) 0.026(3) C6C 0.038(2) 0.056(3) 0.049(2) 0.004(2) 0.0128(18) 0.009(2) C1D 0.0307(18) 0.0317(19) 0.0293(17) 0.0014(14) 0.0017(14) 0.0025(15) C2D 0.045(2) 0.0320(19) 0.038(2) 0.0003(16) -0.0009(16) -0.0041(17) C3D 0.069(3) 0.034(2) 0.049(2) -0.0037(19) 0.008(2) -0.009(2) C4D 0.072(3) 0.029(2) 0.065(3) 0.009(2) 0.013(2) 0.009(2) C5D 0.055(3) 0.047(2) 0.057(3) 0.013(2) -0.003(2) 0.013(2) C6D 0.045(2) 0.042(2) 0.0353(19) 0.0019(17) -0.0042(16) 0.0033(18) C1E 0.0240(17) 0.043(2) 0.0256(17) 0.0025(15) -0.0028(13) 0.0009(15) C2E 0.047(2) 0.055(3) 0.037(2) 0.0027(18) 0.0031(18) -0.005(2) C3E 0.045(2) 0.078(3) 0.046(2) 0.019(2) 0.008(2) -0.006(2) C4E 0.059(3) 0.101(4) 0.034(2) 0.001(2) 0.013(2) 0.004(3) C5E 0.103(4) 0.080(4) 0.046(3) -0.023(3) 0.022(3) -0.015(3) C6E 0.063(3) 0.059(3) 0.038(2) -0.012(2) 0.0127(19) -0.013(2) C1F 0.0267(17) 0.037(2) 0.0247(16) -0.0020(14) -0.0016(13) -0.0041(15) C2F 0.0303(19) 0.049(2) 0.0317(18) -0.0008(17) -0.0022(15) -0.0016(17) C3F 0.0276(19) 0.075(3) 0.041(2) 0.000(2) -0.0009(16) -0.012(2) C4F 0.045(2) 0.069(3) 0.044(2) -0.005(2) 0.0015(18) -0.026(2) C5F 0.057(3) 0.042(2) 0.063(3) -0.003(2) 0.002(2) -0.013(2) C6F 0.034(2) 0.037(2) 0.052(2) -0.0012(18) -0.0033(17) -0.0060(17) P3 0.0302(7) 0.0537(9) 0.0532(9) 0.000 0.0062(6) 0.000 F1 0.0664(18) 0.107(2) 0.0662(18) 0.0081(16) -0.0142(14) -0.0055(17) F2 0.0415(14) 0.099(2) 0.092(2) 0.0026(17) 0.0274(14) -0.0042(15) F3 0.093(3) 0.056(2) 0.112(3) 0.000 0.015(3) 0.000 F4 0.083(3) 0.052(2) 0.088(3) 0.000 0.019(2) 0.000 C1S 0.047(5) 0.088(8) 0.50(3) 0.000 -0.034(10) 0.000 Cl1A 0.1297(16) 0.1205(15) 0.1183(15) -0.0030(12) -0.0309(12) 0.0478(13) _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 P2 2.2712(8) . ? Pt1 P1 2.2965(8) . ? Pt1 S1 2.3289(8) . ? Pt1 S1 2.3536(8) 2_655 ? S1 Pt1 2.3536(8) 2_655 ? P1 C1A 1.823(4) . ? P1 C1B 1.826(4) . ? P1 C1C 1.833(4) . ? P2 C1D 1.816(3) . ? P2 C1F 1.820(3) . ? P2 C1E 1.834(3) . ? C1A C6A 1.394(5) . ? C1A C2A 1.395(5) . ? C2A C3A 1.386(6) . ? C3A C4A 1.371(7) . ? C4A C5A 1.374(7) . ? C5A C6A 1.392(5) . ? C1B C2B 1.384(5) . ? C1B C6B 1.408(5) . ? C2B C3B 1.388(6) . ? C3B C4B 1.366(7) . ? C4B C5B 1.378(7) . ? C5B C6B 1.381(6) . ? C1C C2C 1.389(6) . ? C1C C6C 1.390(6) . ? C2C C3C 1.383(6) . ? C3C C4C 1.369(7) . ? C4C C5C 1.369(8) . ? C5C C6C 1.399(6) . ? C1D C2D 1.387(5) . ? C1D C6D 1.403(5) . ? C2D C3D 1.386(5) . ? C3D C4D 1.379(6) . ? C4D C5D 1.381(6) . ? C5D C6D 1.374(5) . ? C1E C6E 1.369(5) . ? C1E C2E 1.398(5) . ? C2E C3E 1.391(6) . ? C3E C4E 1.355(7) . ? C4E C5E 1.374(7) . ? C5E C6E 1.398(6) . ? C1F C2F 1.394(5) . ? C1F C6F 1.398(5) . ? C2F C3F 1.385(5) . ? C3F C4F 1.376(6) . ? C4F C5F 1.396(6) . ? C5F C6F 1.381(5) . ? P3 F3 1.586(4) . ? P3 F1 1.587(3) 2 ? P3 F1 1.587(3) . ? P3 F2 1.589(2) . ? P3 F2 1.589(2) 2 ? P3 F4 1.590(4) . ? C1S Cl1A 1.680(6) . ? C1S Cl1A 1.680(6) 2 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Pt1 P1 98.97(3) . . ? P2 Pt1 S1 92.88(3) . . ? P1 Pt1 S1 167.60(3) . . ? P2 Pt1 S1 171.27(3) . 2_655 ? P1 Pt1 S1 89.06(3) . 2_655 ? S1 Pt1 S1 78.91(4) . 2_655 ? Pt1 S1 Pt1 91.01(3) . 2_655 ? C1A P1 C1B 105.96(16) . . ? C1A P1 C1C 103.28(17) . . ? C1B P1 C1C 104.03(17) . . ? C1A P1 Pt1 114.24(12) . . ? C1B P1 Pt1 106.59(12) . . ? C1C P1 Pt1 121.40(11) . . ? C1D P2 C1F 111.29(16) . . ? C1D P2 C1E 101.20(16) . . ? C1F P2 C1E 105.10(15) . . ? C1D P2 Pt1 114.78(11) . . ? C1F P2 Pt1 108.21(11) . . ? C1E P2 Pt1 115.79(11) . . ? C6A C1A C2A 119.4(4) . . ? C6A C1A P1 120.3(3) . . ? C2A C1A P1 120.4(3) . . ? C3A C2A C1A 119.5(4) . . ? C4A C3A C2A 120.7(5) . . ? C3A C4A C5A 120.6(4) . . ? C4A C5A C6A 119.8(4) . . ? C5A C6A C1A 120.1(4) . . ? C2B C1B C6B 118.6(4) . . ? C2B C1B P1 123.5(3) . . ? C6B C1B P1 117.7(3) . . ? C1B C2B C3B 120.0(4) . . ? C4B C3B C2B 121.1(5) . . ? C3B C4B C5B 119.7(4) . . ? C4B C5B C6B 120.4(4) . . ? C5B C6B C1B 120.2(4) . . ? C2C C1C C6C 118.3(4) . . ? C2C C1C P1 121.5(3) . . ? C6C C1C P1 120.2(3) . . ? C3C C2C C1C 120.9(4) . . ? C4C C3C C2C 120.3(5) . . ? C3C C4C C5C 120.0(4) . . ? C4C C5C C6C 120.2(5) . . ? C1C C6C C5C 120.2(4) . . ? C2D C1D C6D 118.8(3) . . ? C2D C1D P2 118.8(3) . . ? C6D C1D P2 122.2(3) . . ? C3D C2D C1D 120.8(4) . . ? C4D C3D C2D 119.2(4) . . ? C3D C4D C5D 120.6(4) . . ? C6D C5D C4D 120.3(4) . . ? C5D C6D C1D 120.0(4) . . ? C6E C1E C2E 118.8(3) . . ? C6E C1E P2 123.4(3) . . ? C2E C1E P2 117.9(3) . . ? C3E C2E C1E 120.5(4) . . ? C4E C3E C2E 120.2(4) . . ? C3E C4E C5E 120.0(4) . . ? C4E C5E C6E 120.6(5) . . ? C1E C6E C5E 120.0(4) . . ? C2F C1F C6F 118.2(3) . . ? C2F C1F P2 125.7(3) . . ? C6F C1F P2 116.0(3) . . ? C3F C2F C1F 120.6(4) . . ? C4F C3F C2F 120.7(4) . . ? C3F C4F C5F 119.7(4) . . ? C6F C5F C4F 119.6(4) . . ? C5F C6F C1F 121.3(4) . . ? F3 P3 F1 90.10(13) . 2 ? F3 P3 F1 90.10(13) . . ? F1 P3 F1 179.8(3) 2 . ? F3 P3 F2 90.01(13) . . ? F1 P3 F2 90.00(15) 2 . ? F1 P3 F2 90.00(15) . . ? F3 P3 F2 90.01(13) . 2 ? F1 P3 F2 90.00(15) 2 2 ? F1 P3 F2 90.00(15) . 2 ? F2 P3 F2 180.0(3) . 2 ? F3 P3 F4 180.000(1) . . ? F1 P3 F4 89.90(13) 2 . ? F1 P3 F4 89.90(13) . . ? F2 P3 F4 89.99(13) . . ? F2 P3 F4 89.99(13) 2 . ? Cl1A C1S Cl1A 123.0(7) . 2 ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.889 _refine_diff_density_min -0.869 _refine_diff_density_rms 0.078 data_whaf4a _database_code_CSD 154467 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C168 H130 Au2 B2 F8 N2 P8 Pt4 S4' _chemical_formula_weight 3900.65 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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' 'F' 'F' 0.0171 0.0103 '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 18.0900(2) _cell_length_b 21.3643(2) _cell_length_c 23.0658(2) _cell_angle_alpha 98.6430(10) _cell_angle_beta 95.9660(10) _cell_angle_gamma 93.9230(10) _cell_volume 8733.43(15) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.483 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3776 _exptl_absorpt_coefficient_mu 5.040 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'Blessing, 1995' _exptl_absorpt_correction_T_min 0.2260 _exptl_absorpt_correction_T_max 0.6886 _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 'Siemens SMART CCD' _diffrn_measurement_method multi-scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 83105 _diffrn_reflns_av_R_equivalents 0.0562 _diffrn_reflns_av_sigmaI/netI 0.0767 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.14 _diffrn_reflns_theta_max 25.00 _reflns_number_total 30322 _reflns_number_gt 20962 _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 fullcycle _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 30322 _refine_ls_number_parameters 1648 _refine_ls_number_restraints 69 _refine_ls_R_factor_all 0.0735 _refine_ls_R_factor_gt 0.0463 _refine_ls_wR_factor_ref 0.1208 _refine_ls_wR_factor_gt 0.1107 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.542 _refine_ls_shift/su_mean 0.024 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.673531(16) 0.450621(14) 0.697998(14) 0.02852(7) Uani 1 d . . . Pt2 Pt 0.611416(16) 0.369578(14) 0.796021(14) 0.02822(7) Uani 1 d . . . Au1 Au 0.781509(18) 0.391945(17) 0.785964(17) 0.04341(9) Uani 1 d . . . S1 S 0.69071(12) 0.46445(10) 0.80252(9) 0.0387(5) Uani 1 d . . . S2 S 0.68058(12) 0.34494(10) 0.71545(10) 0.0398(5) Uani 1 d . . . P1 P 0.66008(12) 0.41354(10) 0.59823(10) 0.0352(5) Uani 1 d . . . P2 P 0.67835(12) 0.55701(10) 0.69660(10) 0.0344(5) Uani 1 d . . . P3 P 0.54856(11) 0.27182(9) 0.77984(9) 0.0311(5) Uani 1 d . . . P4 P 0.56042(12) 0.41285(10) 0.87833(9) 0.0332(5) Uani 1 d . . . C1 C 0.6697(5) 0.4671(4) 0.5445(3) 0.037(2) Uani 1 d . . . C2 C 0.7371(5) 0.4766(4) 0.5196(4) 0.049(2) Uani 1 d . . . H2A H 0.7785 0.4541 0.5304 0.059 Uiso 1 calc R . . C3 C 0.7430(6) 0.5184(5) 0.4797(4) 0.060(3) Uani 1 d . . . H3A H 0.7887 0.5247 0.4637 0.072 Uiso 1 calc R . . C4 C 0.6830(6) 0.5510(5) 0.4627(4) 0.069(3) Uani 1 d . . . H4A H 0.6875 0.5790 0.4347 0.083 Uiso 1 calc R . . C5 C 0.6162(6) 0.5429(5) 0.4867(4) 0.062(3) Uani 1 d . . . H5A H 0.5750 0.5653 0.4750 0.074 Uiso 1 calc R . . C6 C 0.6096(5) 0.5014(4) 0.5284(4) 0.048(2) Uani 1 d . . . H6A H 0.5645 0.4968 0.5456 0.057 Uiso 1 calc R . . C7 C 0.7285(5) 0.3559(4) 0.5823(4) 0.042(2) Uani 1 d . . . C8 C 0.8032(5) 0.3731(5) 0.6061(5) 0.062(3) Uani 1 d . . . H8A H 0.8175 0.4130 0.6303 0.075 Uiso 1 calc R . . C9 C 0.8552(6) 0.3301(5) 0.5933(6) 0.078(4) Uani 1 d . . . H9A H 0.9057 0.3419 0.6092 0.094 Uiso 1 calc R . . C10 C 0.8395(7) 0.2748(5) 0.5608(6) 0.081(4) Uani 1 d . . . H10A H 0.8780 0.2479 0.5522 0.097 Uiso 1 calc R . . C11 C 0.7667(7) 0.2555(5) 0.5389(6) 0.089(4) Uani 1 d . . . H11A H 0.7543 0.2141 0.5170 0.107 Uiso 1 calc R . . C12 C 0.7102(6) 0.2966(4) 0.5488(4) 0.057(3) Uani 1 d . . . H12A H 0.6600 0.2838 0.5325 0.068 Uiso 1 calc R . . C13 C 0.5680(5) 0.3713(4) 0.5715(4) 0.043(2) Uani 1 d . . . C14 C 0.5165(4) 0.3592(4) 0.6108(4) 0.043(2) Uani 1 d . . . H14A H 0.5289 0.3738 0.6519 0.052 Uiso 1 calc R . . C15 C 0.4484(5) 0.3265(5) 0.5908(4) 0.058(3) Uani 1 d . . . H15A H 0.4137 0.3196 0.6179 0.070 Uiso 1 calc R . . C16 C 0.4300(6) 0.3031(5) 0.5306(4) 0.069(3) Uani 1 d . . . H16A H 0.3829 0.2807 0.5163 0.083 Uiso 1 calc R . . C17 C 0.4819(7) 0.3136(5) 0.4930(5) 0.081(4) Uani 1 d . . . H17A H 0.4708 0.2955 0.4526 0.097 Uiso 1 calc R . . C18 C 0.5489(6) 0.3488(4) 0.5108(4) 0.060(3) Uani 1 d . . . H18A H 0.5816 0.3577 0.4828 0.072 Uiso 1 calc R . . C19 C 0.7033(5) 0.6025(4) 0.7705(3) 0.036(2) Uani 1 d . . . C20 C 0.7767(5) 0.6136(4) 0.7952(4) 0.046(2) Uani 1 d . . . H20A H 0.8157 0.6029 0.7719 0.055 Uiso 1 calc R . . C21 C 0.7939(6) 0.6411(4) 0.8558(5) 0.062(3) Uani 1 d . . . H21A H 0.8443 0.6485 0.8731 0.075 Uiso 1 calc R . . C22 C 0.7374(6) 0.6566(5) 0.8890(5) 0.065(3) Uani 1 d . . . H22A H 0.7491 0.6754 0.9292 0.078 Uiso 1 calc R . . C23 C 0.6645(6) 0.6456(4) 0.8652(4) 0.060(3) Uani 1 d . . . H23A H 0.6258 0.6564 0.8888 0.072 Uiso 1 calc R . . C24 C 0.6471(5) 0.6183(4) 0.8057(4) 0.043(2) Uani 1 d . . . H24A H 0.5964 0.6104 0.7892 0.052 Uiso 1 calc R . . C26 C 0.5920(5) 0.5895(4) 0.6731(4) 0.041(2) Uani 1 d . . . C27 C 0.5880(6) 0.6545(5) 0.6790(4) 0.061(3) Uani 1 d . . . H27A H 0.6316 0.6824 0.6921 0.073 Uiso 1 calc R . . C28 C 0.5201(6) 0.6791(5) 0.6658(4) 0.067(3) Uani 1 d . . . H28A H 0.5176 0.7238 0.6707 0.080 Uiso 1 calc R . . C29 C 0.4575(6) 0.6403(6) 0.6460(4) 0.073(4) Uani 1 d . . . H29A H 0.4120 0.6579 0.6362 0.087 Uiso 1 calc R . . C30 C 0.4595(6) 0.5755(6) 0.6400(4) 0.066(3) Uani 1 d . . . H30A H 0.4150 0.5486 0.6267 0.080 Uiso 1 calc R . . C31 C 0.5268(5) 0.5486(5) 0.6532(4) 0.051(2) Uani 1 d . . . H31A H 0.5283 0.5038 0.6488 0.062 Uiso 1 calc R . . C32 C 0.7512(5) 0.5834(4) 0.6531(4) 0.040(2) Uani 1 d . . . C33 C 0.8176(5) 0.5550(4) 0.6591(4) 0.046(2) Uani 1 d . . . H33A H 0.8231 0.5232 0.6836 0.055 Uiso 1 calc R . . C34 C 0.8767(5) 0.5738(5) 0.6289(5) 0.067(3) Uani 1 d . . . H34A H 0.9232 0.5558 0.6336 0.081 Uiso 1 calc R . . C35 C 0.8667(7) 0.6182(5) 0.5925(5) 0.080(4) Uani 1 d . . . H35A H 0.9062 0.6300 0.5712 0.095 Uiso 1 calc R . . C36 C 0.8011(6) 0.6460(5) 0.5862(5) 0.067(3) Uani 1 d . . . H36A H 0.7957 0.6774 0.5614 0.081 Uiso 1 calc R . . C37 C 0.7420(6) 0.6280(4) 0.6164(4) 0.055(3) Uani 1 d . . . H37A H 0.6958 0.6465 0.6116 0.065 Uiso 1 calc R . . C38 C 0.5561(5) 0.2318(4) 0.8444(4) 0.038(2) Uani 1 d . . . C39 C 0.4975(5) 0.1950(4) 0.8599(4) 0.042(2) Uani 1 d . . . H39A H 0.4491 0.1914 0.8387 0.051 Uiso 1 calc R . . C40 C 0.5125(5) 0.1633(4) 0.9082(4) 0.049(2) Uani 1 d . . . H40A H 0.4731 0.1377 0.9195 0.059 Uiso 1 calc R . . C41 C 0.5806(5) 0.1675(4) 0.9395(4) 0.049(2) Uani 1 d . . . H41A H 0.5888 0.1438 0.9709 0.059 Uiso 1 calc R . . C42 C 0.6373(5) 0.2059(4) 0.9258(4) 0.050(2) Uani 1 d . . . H42A H 0.6849 0.2105 0.9485 0.060 Uiso 1 calc R . . C43 C 0.6251(5) 0.2376(4) 0.8792(4) 0.043(2) Uani 1 d . . . H43A H 0.6647 0.2645 0.8701 0.051 Uiso 1 calc R . . C44 C 0.4510(4) 0.2693(4) 0.7503(4) 0.0340(19) Uani 1 d . . . C45 C 0.4180(5) 0.3260(4) 0.7452(4) 0.043(2) Uani 1 d . . . H45A H 0.4460 0.3655 0.7597 0.051 Uiso 1 calc R . . C46 C 0.3454(5) 0.3252(5) 0.7194(4) 0.054(3) Uani 1 d . . . H46A H 0.3242 0.3639 0.7150 0.065 Uiso 1 calc R . . C47 C 0.3044(5) 0.2685(6) 0.7002(5) 0.068(3) Uani 1 d . . . H47A H 0.2542 0.2679 0.6830 0.082 Uiso 1 calc R . . C48 C 0.3350(6) 0.2121(5) 0.7055(5) 0.070(3) Uani 1 d . . . H48A H 0.3061 0.1728 0.6921 0.084 Uiso 1 calc R . . C49 C 0.4091(5) 0.2129(4) 0.7308(4) 0.051(2) Uani 1 d . . . H49A H 0.4304 0.1740 0.7344 0.061 Uiso 1 calc R . . C50 C 0.5878(5) 0.2185(4) 0.7237(4) 0.041(2) Uani 1 d . . . C51 C 0.6455(5) 0.1828(4) 0.7381(4) 0.049(2) Uani 1 d . . . H51A H 0.6615 0.1816 0.7784 0.059 Uiso 1 calc R . . C52 C 0.6814(5) 0.1480(4) 0.6936(5) 0.062(3) Uani 1 d . . . H52A H 0.7216 0.1239 0.7038 0.075 Uiso 1 calc R . . C53 C 0.6569(6) 0.1497(5) 0.6349(5) 0.064(3) Uani 1 d . . . H53A H 0.6808 0.1267 0.6047 0.077 Uiso 1 calc R . . C54 C 0.5989(6) 0.1840(4) 0.6201(5) 0.062(3) Uani 1 d . . . H54A H 0.5833 0.1849 0.5796 0.074 Uiso 1 calc R . . C55 C 0.5618(5) 0.2178(4) 0.6631(4) 0.048(2) Uani 1 d . . . H55A H 0.5201 0.2400 0.6522 0.057 Uiso 1 calc R . . C56 C 0.5028(4) 0.4761(4) 0.8637(4) 0.037(2) Uani 1 d . . . C57 C 0.4986(5) 0.4982(4) 0.8094(4) 0.045(2) Uani 1 d . . . H57A H 0.5266 0.4800 0.7795 0.054 Uiso 1 calc R . . C58 C 0.4540(5) 0.5465(5) 0.7989(5) 0.058(3) Uani 1 d . . . H58A H 0.4508 0.5610 0.7618 0.069 Uiso 1 calc R . . C59 C 0.4138(5) 0.5740(5) 0.8436(5) 0.063(3) Uani 1 d . . . H59A H 0.3841 0.6077 0.8367 0.076 Uiso 1 calc R . . C60 C 0.4165(5) 0.5532(4) 0.8962(5) 0.056(3) Uani 1 d . . . H60A H 0.3882 0.5717 0.9257 0.067 Uiso 1 calc R . . C61 C 0.4610(5) 0.5045(4) 0.9072(4) 0.044(2) Uani 1 d . . . H61A H 0.4631 0.4903 0.9444 0.053 Uiso 1 calc R . . C62 C 0.6381(5) 0.4488(4) 0.9343(3) 0.036(2) Uani 1 d . . . C63 C 0.6440(5) 0.5134(4) 0.9573(4) 0.046(2) Uani 1 d . . . H63A H 0.6067 0.5396 0.9455 0.055 Uiso 1 calc R . . C64 C 0.7041(5) 0.5388(5) 0.9971(4) 0.057(3) Uani 1 d . . . H64A H 0.7084 0.5828 1.0129 0.068 Uiso 1 calc R . . C65 C 0.7580(6) 0.5011(5) 1.0143(4) 0.066(3) Uani 1 d . . . H65A H 0.7996 0.5196 1.0415 0.080 Uiso 1 calc R . . C66 C 0.7533(6) 0.4367(5) 0.9928(5) 0.065(3) Uani 1 d . . . H66A H 0.7901 0.4105 1.0055 0.078 Uiso 1 calc R . . C67 C 0.6933(5) 0.4123(4) 0.9526(4) 0.052(2) Uani 1 d . . . H67A H 0.6897 0.3684 0.9366 0.062 Uiso 1 calc R . . C68 C 0.4992(4) 0.3654(4) 0.9168(3) 0.0323(19) Uani 1 d . . . C69 C 0.4252(5) 0.3526(4) 0.8954(4) 0.046(2) Uani 1 d . . . H69A H 0.4067 0.3676 0.8604 0.055 Uiso 1 calc R . . C70 C 0.3760(5) 0.3175(4) 0.9246(5) 0.056(3) Uani 1 d . . . H70A H 0.3245 0.3098 0.9104 0.068 Uiso 1 calc R . . C71 C 0.4044(6) 0.2948(4) 0.9738(4) 0.055(3) Uani 1 d . . . H71A H 0.3718 0.2708 0.9936 0.066 Uiso 1 calc R . . C72 C 0.4779(6) 0.3055(5) 0.9955(4) 0.056(3) Uani 1 d . . . H72A H 0.4958 0.2895 1.0301 0.067 Uiso 1 calc R . . C73 C 0.5270(5) 0.3403(4) 0.9664(4) 0.044(2) Uani 1 d . . . H73A H 0.5787 0.3467 0.9804 0.053 Uiso 1 calc R . . N1 N 0.8502(4) 0.3158(3) 0.7637(4) 0.035(3) Uiso 0.50 d PGU A 1 C74 C 0.9178(4) 0.3268(3) 0.7997(3) 0.050(5) Uiso 0.50 d PGU A 1 C76 C 0.9701(5) 0.2821(4) 0.7953(5) 0.063(5) Uiso 0.50 d PGU A 1 C75 C 0.9549(6) 0.2264(4) 0.7548(6) 0.079(6) Uiso 0.50 d PGU A 1 C77 C 0.8873(6) 0.2154(4) 0.7188(5) 0.057(5) Uiso 0.50 d PGU A 1 C78 C 0.8349(5) 0.2601(4) 0.7232(4) 0.041(4) Uiso 0.50 d PGU A 1 C79 C 0.8761(5) 0.4326(4) 0.8458(5) 0.054(6) Uiso 0.50 d PGU A 1 C80 C 0.9383(4) 0.3979(4) 0.8468(4) 0.076(8) Uiso 0.50 d PGU A 1 C81 C 1.0033(5) 0.4223(5) 0.8830(6) 0.098(9) Uiso 0.50 d PGU A 1 C82 C 1.0061(7) 0.4815(6) 0.9181(7) 0.089(8) Uiso 0.50 d PGU A 1 C83 C 0.9439(7) 0.5162(5) 0.9170(6) 0.083(7) Uiso 0.50 d PGU A 1 C84 C 0.8789(6) 0.4918(4) 0.8809(6) 0.057(6) Uiso 0.50 d PGU A 1 C85 C 0.9422(13) 0.5763(11) 0.9506(10) 0.075(6) Uiso 0.50 d PU A 1 N1' N 0.8615(4) 0.4365(4) 0.8483(5) 0.061(6) Uiso 0.50 d PGU A 2 C74' C 0.9272(4) 0.4062(3) 0.8498(4) 0.061(7) Uiso 0.50 d PGU A 2 C75' C 0.9902(5) 0.4345(5) 0.8864(5) 0.079(7) Uiso 0.50 d PGU A 2 C76' C 0.9876(6) 0.4930(5) 0.9216(6) 0.086(8) Uiso 0.50 d PGU A 2 C77' C 0.9220(7) 0.5232(5) 0.9200(6) 0.074(7) Uiso 0.50 d PGU A 2 C78' C 0.8589(6) 0.4950(4) 0.8834(6) 0.052(5) Uiso 0.50 d PGU A 2 C79' C 0.8656(4) 0.3405(4) 0.7808(4) 0.044(4) Uiso 0.50 d PGU A 2 C80' C 0.9326(4) 0.3534(3) 0.8175(3) 0.033(4) Uiso 0.50 d PGU A 2 C81' C 0.9868(5) 0.3104(4) 0.8138(5) 0.078(6) Uiso 0.50 d PGU A 2 C82' C 0.9740(6) 0.2544(4) 0.7734(6) 0.065(6) Uiso 0.50 d PGU A 2 C83' C 0.9069(6) 0.2416(4) 0.7367(5) 0.072(6) Uiso 0.50 d PGU A 2 C84' C 0.8527(5) 0.2846(4) 0.7404(5) 0.045(4) Uiso 0.50 d PGU A 2 C85' C 0.8952(14) 0.1748(12) 0.6880(12) 0.088(8) Uiso 0.50 d PU A 2 Pt3 Pt 0.734094(16) 0.096506(14) 0.238634(14) 0.03159(8) Uani 1 d . . . Pt4 Pt 0.911483(16) 0.122836(15) 0.216112(15) 0.03383(8) Uani 1 d . . . Au2 Au 0.860164(18) 0.027711(17) 0.296552(17) 0.04396(9) Uani 1 d . . . S3 S 0.84636(12) 0.13606(11) 0.30038(10) 0.0434(6) Uani 1 d . . . S4 S 0.82237(11) 0.03330(10) 0.19560(10) 0.0376(5) Uani 1 d . . . P5 P 0.66784(12) 0.16779(10) 0.29231(10) 0.0369(5) Uani 1 d . . . P6 P 0.63666(12) 0.03057(10) 0.18584(10) 0.0363(5) Uani 1 d . . . P7 P 0.99542(12) 0.20839(10) 0.25119(11) 0.0402(6) Uani 1 d . . . P8 P 0.95319(12) 0.08801(10) 0.12772(10) 0.0368(5) Uani 1 d . . . N2 N 0.8672(4) -0.0682(4) 0.2917(4) 0.067(3) Uani 1 d . . . C86 C 0.7186(4) 0.2460(4) 0.3137(4) 0.045(2) Uani 1 d . . . C87 C 0.7519(5) 0.2741(4) 0.2709(5) 0.056(3) Uani 1 d . . . H87A H 0.7546 0.2496 0.2333 0.067 Uiso 1 calc R . . C88 C 0.7808(6) 0.3363(5) 0.2818(6) 0.077(4) Uani 1 d . . . H88A H 0.7994 0.3559 0.2513 0.092 Uiso 1 calc R . . C89 C 0.7826(6) 0.3707(5) 0.3389(7) 0.091(4) Uani 1 d . . . H89A H 0.8032 0.4136 0.3475 0.109 Uiso 1 calc R . . C90 C 0.7546(6) 0.3419(5) 0.3822(6) 0.093(4) Uani 1 d . . . H90A H 0.7566 0.3650 0.4210 0.111 Uiso 1 calc R . . C91 C 0.7227(5) 0.2785(4) 0.3700(4) 0.058(3) Uani 1 d . . . H91A H 0.7043 0.2586 0.4005 0.069 Uiso 1 calc R . . C92 C 0.5781(4) 0.1872(4) 0.2585(4) 0.038(2) Uani 1 d . . . C93 C 0.5726(5) 0.2387(4) 0.2281(4) 0.046(2) Uani 1 d . . . H93A H 0.6158 0.2666 0.2280 0.055 Uiso 1 calc R . . C94 C 0.5061(5) 0.2502(5) 0.1981(4) 0.058(3) Uani 1 d . . . H94A H 0.5031 0.2863 0.1788 0.069 Uiso 1 calc R . . C95 C 0.4439(5) 0.2082(5) 0.1967(5) 0.064(3) Uani 1 d . . . H95A H 0.3979 0.2157 0.1762 0.077 Uiso 1 calc R . . C96 C 0.4478(5) 0.1553(5) 0.2248(5) 0.065(3) Uani 1 d . . . H96A H 0.4056 0.1258 0.2227 0.078 Uiso 1 calc R . . C97 C 0.5153(5) 0.1469(4) 0.2561(4) 0.046(2) Uani 1 d . . . H97A H 0.5179 0.1116 0.2766 0.055 Uiso 1 calc R . . C98 C 0.6471(5) 0.1440(4) 0.3614(4) 0.046(2) Uani 1 d . . . C99 C 0.6952(5) 0.1057(4) 0.3889(4) 0.053(3) Uani 1 d . . . H99A H 0.7374 0.0920 0.3707 0.063 Uiso 1 calc R . . C100 C 0.6820(6) 0.0878(5) 0.4420(4) 0.063(3) Uani 1 d . . . H10B H 0.7162 0.0631 0.4606 0.075 Uiso 1 calc R . . C101 C 0.6190(7) 0.1054(5) 0.4692(5) 0.078(4) Uani 1 d . . . H10C H 0.6080 0.0908 0.5045 0.094 Uiso 1 calc R . . C102 C 0.5737(7) 0.1446(6) 0.4426(5) 0.080(4) Uani 1 d . . . H10D H 0.5326 0.1594 0.4617 0.096 Uiso 1 calc R . . C103 C 0.5854(6) 0.1634(5) 0.3894(4) 0.064(3) Uani 1 d . . . H10E H 0.5519 0.1893 0.3718 0.077 Uiso 1 calc R . . C104 C 0.6687(4) -0.0371(4) 0.1392(4) 0.040(2) Uani 1 d . . . C105 C 0.6790(5) -0.0941(4) 0.1600(5) 0.055(3) Uani 1 d . . . H10F H 0.6673 -0.0993 0.1983 0.066 Uiso 1 calc R . . C106 C 0.7064(5) -0.1435(5) 0.1243(5) 0.070(3) Uani 1 d . . . H10G H 0.7119 -0.1830 0.1378 0.084 Uiso 1 calc R . . C107 C 0.7254(5) -0.1357(5) 0.0706(5) 0.076(4) Uani 1 d . . . H10H H 0.7448 -0.1697 0.0469 0.092 Uiso 1 calc R . . C108 C 0.7169(5) -0.0782(5) 0.0493(5) 0.069(3) Uani 1 d . . . H10I H 0.7304 -0.0730 0.0115 0.083 Uiso 1 calc R . . C109 C 0.6885(5) -0.0290(5) 0.0845(4) 0.053(3) Uani 1 d . . . H10J H 0.6828 0.0104 0.0708 0.064 Uiso 1 calc R . . C110 C 0.5708(4) 0.0602(4) 0.1334(4) 0.041(2) Uani 1 d . . . C111 C 0.5834(5) 0.1200(4) 0.1211(4) 0.044(2) Uani 1 d . . . H11B H 0.6265 0.1459 0.1401 0.053 Uiso 1 calc R . . C112 C 0.5335(6) 0.1443(5) 0.0807(4) 0.060(3) Uani 1 d . . . H11C H 0.5423 0.1866 0.0734 0.073 Uiso 1 calc R . . C113 C 0.4721(6) 0.1064(6) 0.0518(5) 0.071(3) Uani 1 d . . . H11D H 0.4377 0.1219 0.0245 0.085 Uiso 1 calc R . . C114 C 0.4619(6) 0.0440(6) 0.0640(6) 0.086(4) Uani 1 d . . . H11E H 0.4204 0.0170 0.0436 0.103 Uiso 1 calc R . . C115 C 0.5105(5) 0.0201(5) 0.1048(5) 0.067(3) Uani 1 d . . . H11F H 0.5023 -0.0221 0.1126 0.081 Uiso 1 calc R . . C116 C 0.5865(5) -0.0042(4) 0.2399(4) 0.048(3) Uani 1 d . . . C117 C 0.6261(6) -0.0196(5) 0.2898(5) 0.071(3) Uani 1 d . . . H11G H 0.6789 -0.0127 0.2942 0.085 Uiso 1 calc R . . C118 C 0.5936(8) -0.0437(5) 0.3320(5) 0.091(4) Uani 1 d . . . H11H H 0.6231 -0.0541 0.3652 0.109 Uiso 1 calc R . . C119 C 0.5157(8) -0.0535(5) 0.3271(7) 0.098(5) Uani 1 d . . . H11I H 0.4920 -0.0699 0.3572 0.117 Uiso 1 calc R . . C120 C 0.4754(7) -0.0398(5) 0.2799(7) 0.105(6) Uani 1 d . . . H12B H 0.4226 -0.0472 0.2764 0.126 Uiso 1 calc R . . C121 C 0.5079(6) -0.0151(5) 0.2358(6) 0.079(4) Uani 1 d . . . H12C H 0.4775 -0.0054 0.2028 0.095 Uiso 1 calc R . . C122 C 0.9768(4) 0.2794(4) 0.2214(4) 0.043(2) Uani 1 d . . . C123 C 1.0196(5) 0.3368(4) 0.2421(5) 0.057(3) Uani 1 d . . . H12D H 1.0603 0.3387 0.2721 0.068 Uiso 1 calc R . . C124 C 1.0032(6) 0.3907(5) 0.2193(6) 0.081(4) Uani 1 d . . . H12E H 1.0298 0.4302 0.2362 0.098 Uiso 1 calc R . . C125 C 0.9486(6) 0.3885(5) 0.1722(5) 0.072(3) Uani 1 d . . . H12F H 0.9406 0.4251 0.1543 0.086 Uiso 1 calc R . . C126 C 0.9066(6) 0.3326(5) 0.1520(5) 0.068(3) Uani 1 d . . . H12G H 0.8666 0.3316 0.1216 0.081 Uiso 1 calc R . . C127 C 0.9200(5) 0.2776(4) 0.1741(5) 0.056(3) Uani 1 d . . . H12H H 0.8913 0.2389 0.1578 0.067 Uiso 1 calc R . . C128 C 1.0935(4) 0.1909(4) 0.2445(4) 0.042(2) Uani 1 d . . . C129 C 1.1158(5) 0.1374(4) 0.2615(4) 0.053(3) Uani 1 d . . . H12I H 1.0809 0.1087 0.2743 0.063 Uiso 1 calc R . . C130 C 1.1898(5) 0.1234(5) 0.2606(6) 0.076(4) Uani 1 d . . . H13A H 1.2054 0.0849 0.2718 0.092 Uiso 1 calc R . . C131 C 1.2402(5) 0.1664(5) 0.2431(6) 0.079(4) Uani 1 d . . . H13B H 1.2915 0.1592 0.2447 0.094 Uiso 1 calc R . . C132 C 1.2157(5) 0.2191(5) 0.2237(5) 0.068(3) Uani 1 d . . . H13C H 1.2503 0.2470 0.2097 0.082 Uiso 1 calc R . . C133 C 1.1425(5) 0.2335(4) 0.2236(4) 0.045(2) Uani 1 d . . . H13D H 1.1261 0.2706 0.2099 0.054 Uiso 1 calc R . . C134 C 0.9963(5) 0.2345(4) 0.3309(4) 0.048(2) Uani 1 d . . . C135 C 0.9438(5) 0.2745(5) 0.3505(5) 0.073(4) Uani 1 d . . . H13E H 0.9100 0.2897 0.3227 0.087 Uiso 1 calc R . . C136 C 0.9403(6) 0.2922(7) 0.4089(6) 0.108(6) Uani 1 d . . . H13F H 0.9048 0.3203 0.4221 0.130 Uiso 1 calc R . . C137 C 0.9898(7) 0.2684(6) 0.4498(6) 0.096(5) Uani 1 d . . . H13G H 0.9875 0.2807 0.4909 0.115 Uiso 1 calc R . . C138 C 1.0407(8) 0.2282(6) 0.4318(5) 0.092(4) Uani 1 d . . . H13H H 1.0737 0.2120 0.4596 0.111 Uiso 1 calc R . . C139 C 1.0431(6) 0.2115(5) 0.3715(5) 0.065(3) Uani 1 d . . . H13I H 1.0783 0.1832 0.3581 0.078 Uiso 1 calc R . . C140 C 0.8830(4) 0.0921(3) 0.0659(4) 0.0340(19) Uani 1 d . . . C141 C 0.8151(5) 0.1162(4) 0.0747(4) 0.043(2) Uani 1 d . . . H14B H 0.8049 0.1315 0.1136 0.052 Uiso 1 calc R . . C142 C 0.7617(5) 0.1182(4) 0.0270(4) 0.055(3) Uani 1 d . . . H14C H 0.7161 0.1361 0.0335 0.065 Uiso 1 calc R . . C143 C 0.7747(6) 0.0947(4) -0.0282(5) 0.059(3) Uani 1 d . . . H14D H 0.7371 0.0945 -0.0602 0.071 Uiso 1 calc R . . C144 C 0.8425(6) 0.0707(5) -0.0392(5) 0.061(3) Uani 1 d . . . H14E H 0.8512 0.0551 -0.0785 0.073 Uiso 1 calc R . . C145 C 0.8984(5) 0.0698(4) 0.0084(4) 0.051(2) Uani 1 d . . . H14F H 0.9452 0.0543 0.0015 0.061 Uiso 1 calc R . . C146 C 0.9684(4) 0.0033(4) 0.1249(4) 0.037(2) Uani 1 d . . . C147 C 0.9282(5) -0.0445(4) 0.0851(4) 0.048(2) Uani 1 d . . . H14G H 0.8921 -0.0348 0.0555 0.058 Uiso 1 calc R . . C148 C 0.9413(5) -0.1066(4) 0.0889(5) 0.057(3) Uani 1 d . . . H14H H 0.9137 -0.1392 0.0609 0.068 Uiso 1 calc R . . C149 C 0.9909(6) -0.1237(4) 0.1300(5) 0.058(3) Uani 1 d . . . H14I H 0.9986 -0.1671 0.1312 0.070 Uiso 1 calc R . . C150 C 1.0305(6) -0.0749(5) 0.1710(5) 0.067(3) Uani 1 d . . . H15B H 1.0660 -0.0850 0.2009 0.081 Uiso 1 calc R . . C151 C 1.0188(5) -0.0134(4) 0.1685(5) 0.056(3) Uani 1 d . . . H15C H 1.0456 0.0190 0.1972 0.067 Uiso 1 calc R . . C152 C 1.0366(5) 0.1251(4) 0.1041(4) 0.040(2) Uani 1 d . . . C153 C 1.1044(5) 0.0975(4) 0.1056(4) 0.049(2) Uani 1 d . . . H15D H 1.1088 0.0582 0.1197 0.059 Uiso 1 calc R . . C154 C 1.1657(5) 0.1282(5) 0.0863(5) 0.064(3) Uani 1 d . . . H15E H 1.2124 0.1104 0.0886 0.077 Uiso 1 calc R . . C155 C 1.1589(5) 0.1839(5) 0.0639(4) 0.064(3) Uani 1 d . . . H15F H 1.2003 0.2031 0.0490 0.076 Uiso 1 calc R . . C156 C 1.0919(6) 0.2124(4) 0.0629(4) 0.060(3) Uani 1 d . . . H15G H 1.0883 0.2518 0.0488 0.072 Uiso 1 calc R . . C157 C 1.0300(5) 0.1830(4) 0.0827(4) 0.050(2) Uani 1 d . . . H15H H 0.9839 0.2019 0.0817 0.060 Uiso 1 calc R . . C158 C 0.8784(6) -0.0892(5) 0.3439(6) 0.080(4) Uani 1 d . . . C159 C 0.8823(7) -0.1543(7) 0.3454(7) 0.105(5) Uani 1 d . . . H15I H 0.8917 -0.1688 0.3822 0.126 Uiso 1 calc R . . C160 C 0.8727(6) -0.1973(6) 0.2936(8) 0.109(6) Uani 1 d . . . H16B H 0.8749 -0.2414 0.2950 0.131 Uiso 1 calc R . . C161 C 0.8602(5) -0.1771(5) 0.2412(7) 0.090(5) Uani 1 d . . . H16C H 0.8529 -0.2064 0.2054 0.108 Uiso 1 calc R . . C162 C 0.8583(5) -0.1113(5) 0.2412(5) 0.061(3) Uani 1 d . . . H16D H 0.8504 -0.0965 0.2044 0.074 Uiso 1 calc R . . C163 C 0.8863(4) 0.0234(4) 0.3835(3) 0.066(3) Uani 1 d G . . C164 C 0.8878(5) -0.0386(3) 0.3949(4) 0.095(4) Uani 1 d G . . C165 C 0.8984(6) -0.0502(4) 0.4527(5) 0.154(8) Uani 1 d G . . H16E H 0.8994 -0.0926 0.4605 0.185 Uiso 1 calc R . . C166 C 0.9075(6) 0.0003(6) 0.4993(3) 0.192(11) Uani 1 d G . . H16F H 0.9147 -0.0076 0.5388 0.231 Uiso 1 calc R . . C167 C 0.9060(6) 0.0623(5) 0.4880(3) 0.143(7) Uani 1 d G . . C168 C 0.8954(4) 0.0739(3) 0.4301(4) 0.080(4) Uani 1 d G . . H16H H 0.8944 0.1163 0.4223 0.096 Uiso 1 calc R . . C169 C 0.9144(13) 0.1168(10) 0.5368(8) 0.251(15) Uani 1 d . . . H16I H 0.9167 0.1566 0.5206 0.376 Uiso 1 calc R . . H16J H 0.9603 0.1149 0.5628 0.376 Uiso 1 calc R . . H16K H 0.8715 0.1148 0.5595 0.376 Uiso 1 calc R . . B1 B 0.7062(8) 0.2871(6) 0.0977(6) 0.067(4) Uiso 1 d . . . F1 F 0.7215(4) 0.2353(3) 0.1229(3) 0.094(2) Uiso 1 d . . . F2 F 0.7254(4) 0.3429(4) 0.1361(4) 0.112(2) Uiso 1 d . . . F3 F 0.7415(5) 0.2871(4) 0.0494(4) 0.126(3) Uiso 1 d . . . F4 F 0.6294(5) 0.2838(4) 0.0823(4) 0.130(3) Uiso 1 d . . . B2 B 0.8484(9) 0.6946(8) 0.0621(8) 0.136(8) Uiso 1 d D . . F5 F 0.7920(4) 0.7184(3) 0.0346(3) 0.093(2) Uiso 1 d D . . F6 F 0.9107(4) 0.7346(4) 0.0790(4) 0.122(3) Uiso 1 d D . . F7 F 0.8385(6) 0.6491(5) 0.0915(5) 0.189(5) Uiso 1 d D . . F8 F 0.8729(8) 0.6528(6) 0.0115(6) 0.257(7) Uiso 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02724(16) 0.03046(16) 0.02726(18) 0.00310(13) 0.00274(13) 0.00209(13) Pt2 0.02779(16) 0.03012(16) 0.02675(17) 0.00363(13) 0.00394(13) 0.00322(13) Au1 0.02865(18) 0.0553(2) 0.0507(2) 0.02347(18) 0.00230(16) 0.00566(16) S1 0.0430(12) 0.0428(12) 0.0278(12) 0.0061(10) -0.0012(10) -0.0075(10) S2 0.0427(12) 0.0368(12) 0.0452(14) 0.0104(10) 0.0201(11) 0.0107(10) P1 0.0387(12) 0.0366(12) 0.0295(13) 0.0034(10) 0.0057(10) -0.0004(10) P2 0.0376(12) 0.0337(12) 0.0302(13) 0.0032(10) 0.0009(10) 0.0006(10) P3 0.0328(11) 0.0290(11) 0.0306(12) 0.0011(9) 0.0061(9) 0.0007(9) P4 0.0366(12) 0.0345(12) 0.0274(12) 0.0009(9) 0.0043(9) 0.0037(9) C1 0.050(5) 0.040(5) 0.017(4) -0.004(4) 0.001(4) -0.007(4) C2 0.050(6) 0.045(5) 0.050(6) -0.001(5) 0.011(5) -0.002(4) C3 0.070(7) 0.065(7) 0.042(6) 0.004(5) 0.017(5) -0.020(6) C4 0.083(8) 0.079(8) 0.043(7) 0.024(6) -0.005(6) -0.013(7) C5 0.058(7) 0.076(7) 0.055(7) 0.030(6) 0.000(5) 0.000(6) C6 0.043(5) 0.060(6) 0.039(6) 0.010(5) 0.001(4) 0.000(5) C7 0.052(6) 0.043(5) 0.035(5) 0.010(4) 0.023(4) 0.000(4) C8 0.056(7) 0.064(7) 0.070(8) 0.008(6) 0.021(6) 0.013(5) C9 0.053(7) 0.084(9) 0.106(11) 0.018(8) 0.037(7) 0.016(6) C10 0.088(9) 0.057(7) 0.113(11) 0.012(7) 0.061(8) 0.040(7) C11 0.121(11) 0.065(8) 0.083(10) -0.020(7) 0.058(8) 0.013(8) C12 0.073(7) 0.040(5) 0.060(7) 0.000(5) 0.024(6) 0.011(5) C13 0.049(5) 0.046(5) 0.031(5) 0.006(4) -0.007(4) -0.001(4) C14 0.030(5) 0.062(6) 0.035(5) 0.007(4) -0.003(4) -0.001(4) C15 0.050(6) 0.068(7) 0.052(7) 0.015(5) -0.007(5) -0.017(5) C16 0.065(7) 0.083(8) 0.049(7) 0.019(6) -0.026(5) -0.044(6) C17 0.093(9) 0.090(9) 0.048(7) 0.003(6) -0.016(6) -0.030(7) C18 0.066(7) 0.061(6) 0.044(6) 0.006(5) -0.005(5) -0.027(5) C19 0.055(6) 0.029(4) 0.020(4) 0.003(3) -0.002(4) -0.006(4) C20 0.041(5) 0.042(5) 0.051(6) 0.006(4) -0.003(4) -0.006(4) C21 0.073(7) 0.038(5) 0.067(8) 0.002(5) -0.015(6) -0.011(5) C22 0.098(9) 0.051(6) 0.041(6) 0.000(5) -0.003(6) 0.006(6) C23 0.092(8) 0.052(6) 0.040(6) 0.003(5) 0.020(6) 0.015(6) C24 0.058(6) 0.043(5) 0.027(5) 0.004(4) 0.005(4) 0.002(4) C26 0.054(6) 0.047(5) 0.026(5) 0.011(4) 0.009(4) 0.014(4) C27 0.084(8) 0.049(6) 0.053(7) 0.010(5) 0.010(6) 0.027(5) C28 0.095(9) 0.074(7) 0.032(6) -0.004(5) -0.003(6) 0.052(7) C29 0.085(8) 0.110(10) 0.031(6) 0.011(6) 0.006(5) 0.070(7) C30 0.056(7) 0.111(9) 0.029(6) -0.001(6) -0.005(5) 0.018(6) C31 0.044(6) 0.072(7) 0.036(6) 0.004(5) -0.005(4) 0.013(5) C32 0.042(5) 0.034(5) 0.041(5) 0.002(4) 0.008(4) -0.007(4) C33 0.049(6) 0.042(5) 0.041(6) -0.002(4) 0.001(4) -0.011(4) C34 0.040(6) 0.091(8) 0.059(7) -0.025(6) 0.021(5) -0.019(6) C35 0.079(8) 0.083(9) 0.071(9) 0.016(7) 0.015(7) -0.042(7) C36 0.083(8) 0.062(7) 0.060(7) 0.025(6) 0.015(6) -0.015(6) C37 0.070(7) 0.044(5) 0.051(6) 0.009(5) 0.020(5) -0.006(5) C38 0.049(5) 0.030(4) 0.033(5) -0.005(4) 0.007(4) 0.003(4) C39 0.047(5) 0.031(5) 0.047(6) 0.002(4) 0.012(4) -0.005(4) C40 0.054(6) 0.048(6) 0.046(6) 0.011(5) 0.018(5) -0.007(5) C41 0.064(6) 0.053(6) 0.036(6) 0.018(5) 0.010(5) 0.015(5) C42 0.050(6) 0.062(6) 0.040(6) 0.011(5) 0.002(4) 0.021(5) C43 0.043(5) 0.040(5) 0.044(6) 0.008(4) 0.006(4) -0.005(4) C44 0.020(4) 0.047(5) 0.034(5) 0.000(4) 0.005(3) 0.004(4) C45 0.046(5) 0.043(5) 0.043(6) 0.008(4) 0.010(4) 0.020(4) C46 0.035(5) 0.077(7) 0.055(7) 0.014(5) 0.009(5) 0.014(5) C47 0.037(6) 0.102(9) 0.067(8) 0.024(7) -0.004(5) 0.003(6) C48 0.050(7) 0.075(8) 0.076(8) 0.001(6) -0.004(6) -0.024(6) C49 0.035(5) 0.058(6) 0.054(6) -0.001(5) -0.002(4) -0.007(4) C50 0.040(5) 0.024(4) 0.060(6) 0.006(4) 0.015(4) 0.001(4) C51 0.056(6) 0.034(5) 0.060(7) 0.011(5) 0.015(5) 0.003(4) C52 0.050(6) 0.052(6) 0.087(9) -0.001(6) 0.030(6) 0.011(5) C53 0.070(7) 0.062(7) 0.061(8) -0.006(6) 0.030(6) 0.005(6) C54 0.089(8) 0.050(6) 0.048(7) 0.003(5) 0.024(6) 0.001(6) C55 0.072(7) 0.042(5) 0.031(5) 0.006(4) 0.010(5) 0.008(5) C56 0.039(5) 0.037(5) 0.033(5) 0.000(4) 0.007(4) 0.000(4) C57 0.038(5) 0.037(5) 0.062(7) 0.003(5) 0.020(5) 0.013(4) C58 0.049(6) 0.069(7) 0.063(7) 0.023(6) 0.013(5) 0.025(5) C59 0.049(6) 0.064(7) 0.081(9) 0.006(6) 0.022(6) 0.026(5) C60 0.062(7) 0.053(6) 0.053(7) -0.003(5) 0.009(5) 0.024(5) C61 0.043(5) 0.055(6) 0.031(5) -0.006(4) 0.010(4) 0.008(4) C62 0.046(5) 0.034(5) 0.027(5) 0.003(4) 0.014(4) -0.005(4) C63 0.054(6) 0.047(5) 0.036(5) 0.010(4) -0.001(4) -0.004(5) C64 0.054(6) 0.063(7) 0.044(6) -0.006(5) -0.002(5) -0.009(5) C65 0.056(7) 0.081(8) 0.051(7) -0.005(6) -0.011(5) -0.019(6) C66 0.062(7) 0.062(7) 0.064(8) 0.003(6) -0.014(6) 0.010(5) C67 0.056(6) 0.043(5) 0.056(7) 0.009(5) -0.006(5) 0.011(5) C68 0.038(5) 0.033(4) 0.026(5) 0.002(4) 0.012(4) 0.000(4) C69 0.046(5) 0.053(6) 0.034(5) -0.002(4) 0.003(4) 0.000(4) C70 0.049(6) 0.051(6) 0.066(7) -0.005(5) 0.024(5) -0.015(5) C71 0.074(7) 0.047(6) 0.046(6) -0.001(5) 0.030(6) -0.003(5) C72 0.070(7) 0.066(7) 0.031(6) 0.007(5) 0.015(5) -0.007(5) C73 0.056(6) 0.035(5) 0.042(6) 0.000(4) 0.015(5) 0.000(4) Pt3 0.02581(16) 0.03316(17) 0.03348(19) -0.00254(14) 0.00544(14) 0.00027(13) Pt4 0.02501(16) 0.03505(18) 0.0385(2) -0.00379(15) 0.00667(14) -0.00119(13) Au2 0.03188(18) 0.0515(2) 0.0491(2) 0.00828(17) 0.00610(16) 0.00513(16) S3 0.0326(12) 0.0565(14) 0.0355(13) -0.0083(11) 0.0065(10) -0.0048(10) S4 0.0275(11) 0.0350(11) 0.0476(14) -0.0039(10) 0.0096(10) -0.0011(9) P5 0.0345(12) 0.0405(13) 0.0335(13) -0.0022(10) 0.0066(10) 0.0025(10) P6 0.0296(11) 0.0352(12) 0.0408(14) -0.0035(10) 0.0054(10) -0.0018(9) P7 0.0323(12) 0.0371(12) 0.0470(15) -0.0076(11) 0.0105(11) -0.0044(10) P8 0.0310(12) 0.0350(12) 0.0431(14) -0.0016(10) 0.0109(10) 0.0015(9) N2 0.041(5) 0.089(7) 0.086(7) 0.041(6) 0.032(5) 0.005(5) C86 0.032(5) 0.043(5) 0.052(6) -0.009(4) -0.011(4) 0.003(4) C87 0.055(6) 0.045(6) 0.062(7) 0.001(5) 0.004(5) -0.010(5) C88 0.061(7) 0.048(6) 0.115(11) -0.002(7) 0.013(7) -0.016(5) C89 0.072(8) 0.044(7) 0.148(14) 0.008(7) -0.004(8) -0.011(6) C90 0.078(9) 0.073(9) 0.101(11) -0.044(7) -0.030(7) 0.009(7) C91 0.055(6) 0.056(6) 0.052(7) -0.017(5) -0.005(5) 0.007(5) C92 0.031(5) 0.051(5) 0.030(5) -0.006(4) 0.001(4) 0.012(4) C93 0.033(5) 0.055(6) 0.046(6) 0.003(5) -0.002(4) 0.002(4) C94 0.052(6) 0.071(7) 0.048(6) 0.007(5) -0.005(5) 0.015(5) C95 0.031(5) 0.089(8) 0.064(8) -0.021(6) 0.002(5) 0.018(5) C96 0.042(6) 0.067(7) 0.081(9) -0.010(6) 0.014(6) 0.008(5) C97 0.038(5) 0.041(5) 0.058(6) 0.001(4) 0.012(5) 0.010(4) C98 0.049(6) 0.045(5) 0.042(6) -0.006(4) 0.010(4) 0.004(4) C99 0.057(6) 0.047(6) 0.056(7) 0.005(5) 0.013(5) 0.014(5) C100 0.080(8) 0.065(7) 0.039(6) -0.001(5) 0.005(5) 0.006(6) C101 0.118(11) 0.069(8) 0.053(8) 0.010(6) 0.034(7) 0.006(7) C102 0.091(9) 0.103(10) 0.046(7) -0.005(7) 0.026(6) 0.013(7) C103 0.070(7) 0.090(8) 0.035(6) -0.001(5) 0.015(5) 0.033(6) C104 0.028(4) 0.027(4) 0.061(6) -0.006(4) 0.012(4) -0.002(4) C105 0.045(6) 0.054(6) 0.062(7) -0.004(5) 0.012(5) 0.003(5) C106 0.056(7) 0.043(6) 0.105(10) -0.017(6) 0.018(6) 0.012(5) C107 0.037(6) 0.069(7) 0.103(10) -0.053(7) 0.005(6) 0.010(5) C108 0.050(6) 0.096(9) 0.056(7) -0.014(6) 0.013(5) 0.016(6) C109 0.047(6) 0.063(6) 0.045(6) -0.007(5) 0.006(5) 0.009(5) C110 0.034(5) 0.042(5) 0.043(6) -0.007(4) 0.007(4) 0.008(4) C111 0.051(6) 0.055(6) 0.028(5) 0.004(4) 0.003(4) 0.021(5) C112 0.066(7) 0.072(7) 0.048(7) 0.012(5) 0.017(5) 0.022(6) C113 0.054(7) 0.103(9) 0.053(7) 0.001(7) -0.004(5) 0.030(6) C114 0.065(8) 0.082(9) 0.096(10) -0.031(8) -0.004(7) 0.018(7) C115 0.050(6) 0.051(6) 0.089(9) -0.020(6) -0.007(6) 0.010(5) C116 0.053(6) 0.025(4) 0.062(7) -0.009(4) 0.027(5) -0.013(4) C117 0.080(8) 0.074(8) 0.053(7) 0.005(6) 0.009(6) -0.032(6) C118 0.131(12) 0.069(8) 0.073(9) 0.005(7) 0.040(8) -0.029(8) C119 0.140(13) 0.044(7) 0.130(13) 0.030(8) 0.087(11) 0.013(8) C120 0.077(9) 0.061(8) 0.197(18) 0.034(9) 0.087(11) 0.003(7) C121 0.043(6) 0.055(7) 0.139(12) -0.001(7) 0.039(7) 0.002(5) C122 0.033(5) 0.039(5) 0.052(6) -0.009(4) 0.005(4) 0.002(4) C123 0.039(5) 0.037(5) 0.090(8) 0.002(5) 0.003(5) -0.002(4) C124 0.065(8) 0.044(6) 0.132(12) 0.001(7) 0.011(8) 0.003(6) C125 0.075(8) 0.045(6) 0.097(10) 0.011(6) 0.019(7) 0.003(6) C126 0.051(6) 0.072(8) 0.083(9) 0.018(6) 0.007(6) 0.015(6) C127 0.058(6) 0.037(5) 0.070(8) -0.004(5) 0.014(5) -0.003(5) C128 0.032(5) 0.045(5) 0.041(6) -0.015(4) 0.002(4) -0.002(4) C129 0.039(5) 0.045(6) 0.070(7) -0.004(5) 0.008(5) 0.005(4) C130 0.036(6) 0.076(8) 0.119(11) 0.010(7) 0.021(6) 0.007(5) C131 0.032(6) 0.094(9) 0.119(11) 0.026(8) 0.020(6) 0.023(6) C132 0.039(6) 0.084(8) 0.078(8) -0.002(6) 0.022(6) -0.012(5) C133 0.037(5) 0.045(5) 0.050(6) -0.001(4) 0.009(4) -0.004(4) C134 0.030(5) 0.052(6) 0.053(6) -0.014(5) 0.009(4) -0.013(4) C135 0.044(6) 0.075(8) 0.082(9) -0.035(6) 0.006(6) -0.009(5) C136 0.051(8) 0.132(12) 0.112(12) -0.065(10) 0.023(7) -0.028(8) C137 0.093(10) 0.112(11) 0.068(9) -0.029(8) 0.040(8) -0.046(9) C138 0.111(11) 0.107(10) 0.055(8) 0.002(7) 0.029(8) -0.021(8) C139 0.068(7) 0.064(7) 0.067(8) 0.008(6) 0.027(6) 0.012(6) C140 0.035(5) 0.027(4) 0.040(5) 0.003(4) 0.009(4) 0.005(4) C141 0.049(5) 0.045(5) 0.035(5) 0.002(4) 0.006(4) 0.007(4) C142 0.056(6) 0.065(7) 0.047(6) 0.018(5) 0.005(5) 0.018(5) C143 0.063(7) 0.059(6) 0.059(7) 0.019(5) 0.000(5) 0.018(5) C144 0.082(8) 0.059(6) 0.046(7) 0.009(5) 0.016(6) 0.028(6) C145 0.047(6) 0.062(6) 0.049(6) 0.017(5) 0.015(5) 0.015(5) C146 0.035(5) 0.037(5) 0.041(5) 0.004(4) 0.015(4) 0.003(4) C147 0.053(6) 0.046(5) 0.044(6) -0.005(4) 0.016(5) 0.001(5) C148 0.066(7) 0.033(5) 0.064(7) -0.017(5) 0.017(6) -0.007(5) C149 0.072(7) 0.036(5) 0.073(8) 0.023(5) 0.012(6) 0.014(5) C150 0.071(7) 0.054(7) 0.074(8) 0.004(6) -0.008(6) 0.023(6) C151 0.059(6) 0.037(5) 0.069(8) 0.003(5) 0.012(5) -0.003(5) C152 0.046(5) 0.032(5) 0.042(6) -0.005(4) 0.019(4) -0.002(4) C153 0.043(5) 0.049(6) 0.051(6) -0.014(5) 0.017(5) 0.001(4) C154 0.051(6) 0.060(7) 0.079(8) -0.009(6) 0.035(6) -0.007(5) C155 0.054(6) 0.079(8) 0.051(7) -0.017(6) 0.030(5) -0.022(6) C156 0.091(8) 0.047(6) 0.037(6) -0.001(5) 0.021(6) -0.028(6) C157 0.057(6) 0.050(6) 0.039(6) -0.003(4) 0.009(5) -0.004(5) C158 0.071(8) 0.063(8) 0.117(12) 0.032(8) 0.029(8) 0.019(6) C159 0.077(9) 0.107(12) 0.155(16) 0.075(11) 0.039(9) 0.024(9) C160 0.059(8) 0.073(9) 0.21(2) 0.067(11) 0.045(11) 0.007(7) C161 0.033(6) 0.059(8) 0.177(15) 0.020(8) 0.006(7) 0.006(5) C162 0.042(6) 0.068(7) 0.072(8) 0.011(6) -0.005(5) 0.009(5) C163 0.054(6) 0.085(8) 0.064(8) 0.023(6) 0.006(5) 0.022(6) C164 0.115(11) 0.116(11) 0.080(10) 0.064(9) 0.035(8) 0.060(9) C165 0.20(2) 0.149(17) 0.138(18) 0.072(14) 0.032(15) 0.074(15) C166 0.27(3) 0.19(2) 0.128(19) 0.050(16) -0.013(17) 0.13(2) C167 0.184(18) 0.180(18) 0.077(12) 0.028(11) -0.001(11) 0.112(14) C168 0.088(9) 0.111(10) 0.050(8) 0.019(7) 0.006(6) 0.052(7) C169 0.34(3) 0.24(2) 0.128(18) -0.073(17) -0.107(19) 0.20(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 P2 2.274(2) . ? Pt1 P1 2.300(2) . ? Pt1 S2 2.362(2) . ? Pt1 S1 2.369(2) . ? Pt2 P3 2.269(2) . ? Pt2 P4 2.294(2) . ? Pt2 S2 2.361(2) . ? Pt2 S1 2.378(2) . ? Au1 C79' 1.939(8) . ? Au1 N1' 2.009(8) . ? Au1 C79 2.129(9) . ? Au1 N1 2.148(7) . ? Au1 S1 2.354(2) . ? Au1 S2 2.372(2) . ? P1 C1 1.823(8) . ? P1 C7 1.830(9) . ? P1 C13 1.839(8) . ? P2 C26 1.816(9) . ? P2 C19 1.826(8) . ? P2 C32 1.846(8) . ? P3 C44 1.819(8) . ? P3 C38 1.823(9) . ? P3 C50 1.826(8) . ? P4 C56 1.812(9) . ? P4 C68 1.835(7) . ? P4 C62 1.846(8) . ? C1 C6 1.401(12) . ? C1 C2 1.415(11) . ? C2 C3 1.381(13) . ? C3 C4 1.384(14) . ? C4 C5 1.392(13) . ? C5 C6 1.411(12) . ? C7 C12 1.381(11) . ? C7 C8 1.408(13) . ? C8 C9 1.382(13) . ? C9 C10 1.299(14) . ? C10 C11 1.373(16) . ? C11 C12 1.407(14) . ? C13 C14 1.404(11) . ? C13 C18 1.411(12) . ? C14 C15 1.373(11) . ? C15 C16 1.400(13) . ? C16 C17 1.372(14) . ? C17 C18 1.373(13) . ? C19 C20 1.379(11) . ? C19 C24 1.395(11) . ? C20 C21 1.426(12) . ? C21 C22 1.369(14) . ? C22 C23 1.365(14) . ? C23 C24 1.403(12) . ? C26 C27 1.382(12) . ? C26 C31 1.412(12) . ? C27 C28 1.392(13) . ? C28 C29 1.351(14) . ? C29 C30 1.374(14) . ? C30 C31 1.405(13) . ? C32 C37 1.374(12) . ? C32 C33 1.385(12) . ? C33 C34 1.405(11) . ? C34 C35 1.367(15) . ? C35 C36 1.367(15) . ? C36 C37 1.398(12) . ? C38 C39 1.386(10) . ? C38 C43 1.400(12) . ? C39 C40 1.401(12) . ? C40 C41 1.351(12) . ? C41 C42 1.362(12) . ? C42 C43 1.360(12) . ? C44 C49 1.368(11) . ? C44 C45 1.401(11) . ? C45 C46 1.383(12) . ? C46 C47 1.365(13) . ? C47 C48 1.376(14) . ? C48 C49 1.403(13) . ? C50 C51 1.376(12) . ? C50 C55 1.426(12) . ? C51 C52 1.414(12) . ? C52 C53 1.388(14) . ? C53 C54 1.365(14) . ? C54 C55 1.394(12) . ? C56 C57 1.401(12) . ? C56 C61 1.408(11) . ? C57 C58 1.387(12) . ? C58 C59 1.403(13) . ? C59 C60 1.350(13) . ? C60 C61 1.395(12) . ? C62 C67 1.380(12) . ? C62 C63 1.395(11) . ? C63 C64 1.372(12) . ? C64 C65 1.371(14) . ? C65 C66 1.384(13) . ? C66 C67 1.369(13) . ? C68 C69 1.373(11) . ? C68 C73 1.396(12) . ? C69 C70 1.412(11) . ? C70 C71 1.366(13) . ? C71 C72 1.362(13) . ? C72 C73 1.406(11) . ? N1 C74 1.3900 . ? N1 C78 1.3900 . ? C74 C76 1.3900 . ? C74 C80 1.7216 . ? C76 C75 1.3900 . ? C75 C77 1.3900 . ? C77 C78 1.3900 . ? C79 C80 1.3898 . ? C79 C84 1.3904 . ? C80 C81 1.3899 . ? C81 C82 1.3897 . ? C82 C83 1.3902 . ? C83 C84 1.3899 . ? C83 C85 1.40(2) . ? N1' C74' 1.3900 . ? N1' C78' 1.3900 . ? C74' C80' 1.2711 . ? C74' C75' 1.3900 . ? C75' C76' 1.3900 . ? C76' C77' 1.3900 . ? C77' C78' 1.3900 . ? C79' C84' 1.3899 . ? C79' C80' 1.3900 . ? C80' C81' 1.3901 . ? C81' C82' 1.3903 . ? C82' C83' 1.3899 . ? C83' C84' 1.3899 . ? C83' C85' 1.66(3) . ? Pt3 P6 2.296(2) . ? Pt3 P5 2.298(2) . ? Pt3 S4 2.362(2) . ? Pt3 S3 2.381(2) . ? Pt4 P8 2.285(2) . ? Pt4 P7 2.285(2) . ? Pt4 S3 2.367(2) . ? Pt4 S4 2.3726(19) . ? Au2 C163 2.030(6) . ? Au2 N2 2.048(9) . ? Au2 S3 2.335(2) . ? Au2 S4 2.381(2) . ? P5 C98 1.812(9) . ? P5 C86 1.823(8) . ? P5 C92 1.828(8) . ? P6 C110 1.821(9) . ? P6 C116 1.830(9) . ? P6 C104 1.834(8) . ? P7 C122 1.795(9) . ? P7 C134 1.837(9) . ? P7 C128 1.855(8) . ? P8 C140 1.825(9) . ? P8 C152 1.828(8) . ? P8 C146 1.841(8) . ? N2 C158 1.348(14) . ? N2 C162 1.360(12) . ? C86 C91 1.369(12) . ? C86 C87 1.398(12) . ? C87 C88 1.372(12) . ? C88 C89 1.404(16) . ? C89 C90 1.372(17) . ? C90 C91 1.411(14) . ? C92 C97 1.370(11) . ? C92 C93 1.394(12) . ? C93 C94 1.379(12) . ? C94 C95 1.384(12) . ? C95 C96 1.386(14) . ? C96 C97 1.389(13) . ? C98 C103 1.401(12) . ? C98 C99 1.403(13) . ? C99 C100 1.375(13) . ? C100 C101 1.404(14) . ? C101 C102 1.376(16) . ? C102 C103 1.379(14) . ? C104 C109 1.380(12) . ? C104 C105 1.391(12) . ? C105 C106 1.390(12) . ? C106 C107 1.350(15) . ? C107 C108 1.401(15) . ? C108 C109 1.390(12) . ? C110 C111 1.361(11) . ? C110 C115 1.383(12) . ? C111 C112 1.410(13) . ? C112 C113 1.377(13) . ? C113 C114 1.408(15) . ? C114 C115 1.397(16) . ? C116 C117 1.386(14) . ? C116 C121 1.417(12) . ? C117 C118 1.337(13) . ? C118 C119 1.399(17) . ? C119 C120 1.328(19) . ? C120 C121 1.377(16) . ? C122 C123 1.398(11) . ? C122 C127 1.412(13) . ? C123 C124 1.374(14) . ? C124 C125 1.383(15) . ? C125 C126 1.361(13) . ? C126 C127 1.376(13) . ? C128 C129 1.337(12) . ? C128 C133 1.399(11) . ? C129 C130 1.394(12) . ? C130 C131 1.382(14) . ? C131 C132 1.356(15) . ? C132 C133 1.381(12) . ? C134 C139 1.366(14) . ? C134 C135 1.386(13) . ? C135 C136 1.351(15) . ? C136 C137 1.409(19) . ? C137 C138 1.355(17) . ? C138 C139 1.390(14) . ? C140 C141 1.386(11) . ? C140 C145 1.403(11) . ? C141 C142 1.394(12) . ? C142 C143 1.347(13) . ? C143 C144 1.393(13) . ? C144 C145 1.416(13) . ? C146 C147 1.376(11) . ? C146 C151 1.391(12) . ? C147 C148 1.378(12) . ? C148 C149 1.345(13) . ? C149 C150 1.398(13) . ? C150 C151 1.355(12) . ? C152 C153 1.396(12) . ? C152 C157 1.407(12) . ? C153 C154 1.396(11) . ? C154 C155 1.373(14) . ? C155 C156 1.394(14) . ? C156 C157 1.397(11) . ? C158 C159 1.403(16) . ? C158 C164 1.459(14) . ? C159 C160 1.380(19) . ? C160 C161 1.345(18) . ? C161 C162 1.409(14) . ? C163 C164 1.3900 . ? C163 C168 1.3900 . ? C164 C165 1.3900 . ? C165 C166 1.3900 . ? C166 C167 1.3900 . ? C167 C168 1.3900 . ? C167 C169 1.481(17) . ? B1 F3 1.340(14) . ? B1 F1 1.357(14) . ? B1 F2 1.373(14) . ? B1 F4 1.393(14) . ? B2 F7 1.280(14) . ? B2 F5 1.317(14) . ? B2 F6 1.352(14) . ? B2 F8 1.484(15) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Pt1 P1 99.94(8) . . ? P2 Pt1 S2 170.19(8) . . ? P1 Pt1 S2 88.86(8) . . ? P2 Pt1 S1 92.90(8) . . ? P1 Pt1 S1 167.03(8) . . ? S2 Pt1 S1 78.20(8) . . ? P3 Pt2 P4 99.00(7) . . ? P3 Pt2 S2 92.95(7) . . ? P4 Pt2 S2 167.96(7) . . ? P3 Pt2 S1 170.68(7) . . ? P4 Pt2 S1 89.95(7) . . ? S2 Pt2 S1 78.05(7) . . ? C79' Au1 N1' 74.5(2) . . ? C79' Au1 C79 67.7(2) . . ? N1' Au1 C79 7.3(3) . . ? C79' Au1 N1 17.0(3) . . ? N1' Au1 N1 91.2(2) . . ? C79 Au1 N1 84.5(3) . . ? C79' Au1 S1 171.8(2) . . ? N1' Au1 S1 97.3(2) . . ? C79 Au1 S1 104.15(19) . . ? N1 Au1 S1 171.09(18) . . ? C79' Au1 S2 109.9(2) . . ? N1' Au1 S2 175.5(2) . . ? C79 Au1 S2 176.9(2) . . ? N1 Au1 S2 93.16(18) . . ? S1 Au1 S2 78.29(7) . . ? Au1 S1 Pt1 82.90(7) . . ? Au1 S1 Pt2 82.47(7) . . ? Pt1 S1 Pt2 87.67(7) . . ? Pt2 S2 Pt1 88.24(7) . . ? Pt2 S2 Au1 82.45(7) . . ? Pt1 S2 Au1 82.69(7) . . ? C1 P1 C7 104.3(4) . . ? C1 P1 C13 101.8(4) . . ? C7 P1 C13 106.1(4) . . ? C1 P1 Pt1 121.5(3) . . ? C7 P1 Pt1 109.2(3) . . ? C13 P1 Pt1 112.7(3) . . ? C26 P2 C19 101.6(4) . . ? C26 P2 C32 108.5(4) . . ? C19 P2 C32 104.7(4) . . ? C26 P2 Pt1 117.2(3) . . ? C19 P2 Pt1 111.6(3) . . ? C32 P2 Pt1 112.1(3) . . ? C44 P3 C38 109.4(4) . . ? C44 P3 C50 103.2(4) . . ? C38 P3 C50 104.0(4) . . ? C44 P3 Pt2 115.1(3) . . ? C38 P3 Pt2 113.2(3) . . ? C50 P3 Pt2 110.8(3) . . ? C56 P4 C68 101.5(4) . . ? C56 P4 C62 106.9(4) . . ? C68 P4 C62 105.8(4) . . ? C56 P4 Pt2 112.0(3) . . ? C68 P4 Pt2 122.2(3) . . ? C62 P4 Pt2 107.5(3) . . ? C6 C1 C2 118.7(8) . . ? C6 C1 P1 119.4(6) . . ? C2 C1 P1 121.9(7) . . ? C3 C2 C1 120.5(9) . . ? C2 C3 C4 120.8(9) . . ? C3 C4 C5 120.1(10) . . ? C4 C5 C6 119.9(10) . . ? C1 C6 C5 120.0(9) . . ? C12 C7 C8 118.8(9) . . ? C12 C7 P1 123.3(7) . . ? C8 C7 P1 117.9(7) . . ? C9 C8 C7 118.0(10) . . ? C10 C9 C8 124.1(12) . . ? C9 C10 C11 119.3(10) . . ? C10 C11 C12 120.5(10) . . ? C7 C12 C11 119.2(10) . . ? C14 C13 C18 118.8(8) . . ? C14 C13 P1 121.2(6) . . ? C18 C13 P1 120.0(7) . . ? C15 C14 C13 121.0(9) . . ? C14 C15 C16 120.2(9) . . ? C17 C16 C15 118.1(9) . . ? C16 C17 C18 123.5(10) . . ? C17 C18 C13 118.2(9) . . ? C20 C19 C24 118.9(8) . . ? C20 C19 P2 121.1(7) . . ? C24 C19 P2 119.3(6) . . ? C19 C20 C21 119.8(9) . . ? C22 C21 C20 119.8(10) . . ? C23 C22 C21 121.0(10) . . ? C22 C23 C24 119.6(9) . . ? C19 C24 C23 120.9(9) . . ? C27 C26 C31 119.2(9) . . ? C27 C26 P2 120.5(7) . . ? C31 C26 P2 120.1(7) . . ? C26 C27 C28 120.1(10) . . ? C29 C28 C27 120.9(10) . . ? C28 C29 C30 120.4(10) . . ? C29 C30 C31 120.4(10) . . ? C30 C31 C26 118.8(10) . . ? C37 C32 C33 120.7(8) . . ? C37 C32 P2 123.5(7) . . ? C33 C32 P2 115.8(7) . . ? C32 C33 C34 119.4(9) . . ? C35 C34 C33 119.2(11) . . ? C34 C35 C36 121.4(10) . . ? C35 C36 C37 119.9(10) . . ? C32 C37 C36 119.3(10) . . ? C39 C38 C43 118.5(8) . . ? C39 C38 P3 123.3(7) . . ? C43 C38 P3 118.2(6) . . ? C38 C39 C40 117.3(8) . . ? C41 C40 C39 122.9(8) . . ? C40 C41 C42 119.8(9) . . ? C43 C42 C41 119.2(9) . . ? C42 C43 C38 122.3(8) . . ? C49 C44 C45 118.6(8) . . ? C49 C44 P3 121.4(7) . . ? C45 C44 P3 119.9(6) . . ? C46 C45 C44 120.9(9) . . ? C47 C46 C45 119.7(10) . . ? C46 C47 C48 120.6(10) . . ? C47 C48 C49 119.7(9) . . ? C44 C49 C48 120.4(9) . . ? C51 C50 C55 119.3(8) . . ? C51 C50 P3 121.8(7) . . ? C55 C50 P3 118.8(7) . . ? C50 C51 C52 120.9(10) . . ? C53 C52 C51 119.0(10) . . ? C54 C53 C52 120.6(10) . . ? C53 C54 C55 121.5(10) . . ? C54 C55 C50 118.7(9) . . ? C57 C56 C61 118.2(8) . . ? C57 C56 P4 121.3(6) . . ? C61 C56 P4 120.4(7) . . ? C58 C57 C56 120.5(8) . . ? C57 C58 C59 119.5(10) . . ? C60 C59 C58 121.0(10) . . ? C59 C60 C61 120.1(9) . . ? C60 C61 C56 120.7(9) . . ? C67 C62 C63 118.5(8) . . ? C67 C62 P4 120.1(6) . . ? C63 C62 P4 121.3(7) . . ? C64 C63 C62 119.5(9) . . ? C65 C64 C63 120.4(10) . . ? C64 C65 C66 121.5(9) . . ? C67 C66 C65 117.3(10) . . ? C66 C67 C62 122.8(9) . . ? C69 C68 C73 119.4(8) . . ? C69 C68 P4 119.3(7) . . ? C73 C68 P4 121.2(6) . . ? C68 C69 C70 120.9(9) . . ? C71 C70 C69 118.4(9) . . ? C72 C71 C70 122.1(9) . . ? C71 C72 C73 119.7(10) . . ? C68 C73 C72 119.4(9) . . ? C74 N1 C78 120.0 . . ? C74 N1 Au1 109.7(2) . . ? C78 N1 Au1 130.2(2) . . ? N1 C74 C76 120.0 . . ? N1 C74 C80 119.6 . . ? C76 C74 C80 120.3 . . ? C75 C76 C74 120.0 . . ? C77 C75 C76 120.0 . . ? C78 C77 C75 120.0 . . ? C77 C78 N1 120.0 . . ? C80 C79 C84 120.0 . . ? C80 C79 Au1 116.5(2) . . ? C84 C79 Au1 123.5(2) . . ? C79 C80 C81 120.0 . . ? C79 C80 C74 109.4 . . ? C81 C80 C74 130.6 . . ? C82 C81 C80 120.0 . . ? C81 C82 C83 120.0 . . ? C84 C83 C82 120.0 . . ? C84 C83 C85 116.4(12) . . ? C82 C83 C85 123.6(12) . . ? C83 C84 C79 120.0 . . ? C74' N1' C78' 120.0 . . ? C74' N1' Au1 113.0(2) . . ? C78' N1' Au1 126.6(2) . . ? C80' C74' N1' 122.2 . . ? C80' C74' C75' 117.8 . . ? N1' C74' C75' 120.0 . . ? C76' C75' C74' 120.0 . . ? C77' C76' C75' 120.0 . . ? C76' C77' C78' 120.0 . . ? C77' C78' N1' 120.0 . . ? C84' C79' C80' 120.0 . . ? C84' C79' Au1 115.2(3) . . ? C80' C79' Au1 124.6(3) . . ? C74' C80' C79' 105.5 . . ? C74' C80' C81' 134.5 . . ? C79' C80' C81' 120.0 . . ? C80' C81' C82' 120.0 . . ? C83' C82' C81' 120.0 . . ? C82' C83' C84' 120.0 . . ? C82' C83' C85' 118.1(10) . . ? C84' C83' C85' 121.9(11) . . ? C79' C84' C83' 120.0 . . ? P6 Pt3 P5 99.34(8) . . ? P6 Pt3 S4 91.58(7) . . ? P5 Pt3 S4 168.93(7) . . ? P6 Pt3 S3 163.15(9) . . ? P5 Pt3 S3 90.98(8) . . ? S4 Pt3 S3 77.97(7) . . ? P8 Pt4 P7 100.73(8) . . ? P8 Pt4 S3 165.46(7) . . ? P7 Pt4 S3 93.79(8) . . ? P8 Pt4 S4 87.41(7) . . ? P7 Pt4 S4 170.94(8) . . ? S3 Pt4 S4 78.05(7) . . ? C163 Au2 N2 80.5(4) . . ? C163 Au2 S3 100.7(2) . . ? N2 Au2 S3 177.4(2) . . ? C163 Au2 S4 176.8(2) . . ? N2 Au2 S4 100.1(3) . . ? S3 Au2 S4 78.52(7) . . ? Au2 S3 Pt4 82.80(7) . . ? Au2 S3 Pt3 81.94(7) . . ? Pt4 S3 Pt3 88.98(7) . . ? Pt3 S4 Pt4 89.29(7) . . ? Pt3 S4 Au2 81.38(7) . . ? Pt4 S4 Au2 81.71(7) . . ? C98 P5 C86 104.5(4) . . ? C98 P5 C92 104.2(4) . . ? C86 P5 C92 102.2(4) . . ? C98 P5 Pt3 113.0(3) . . ? C86 P5 Pt3 112.7(3) . . ? C92 P5 Pt3 118.8(3) . . ? C110 P6 C116 109.8(4) . . ? C110 P6 C104 101.6(4) . . ? C116 P6 C104 105.2(4) . . ? C110 P6 Pt3 120.6(3) . . ? C116 P6 Pt3 106.5(3) . . ? C104 P6 Pt3 112.2(3) . . ? C122 P7 C134 102.4(4) . . ? C122 P7 C128 109.9(4) . . ? C134 P7 C128 102.8(4) . . ? C122 P7 Pt4 114.9(3) . . ? C134 P7 Pt4 112.5(3) . . ? C128 P7 Pt4 113.2(3) . . ? C140 P8 C152 101.8(4) . . ? C140 P8 C146 106.0(4) . . ? C152 P8 C146 106.0(4) . . ? C140 P8 Pt4 111.5(3) . . ? C152 P8 Pt4 122.5(3) . . ? C146 P8 Pt4 107.9(3) . . ? C158 N2 C162 118.8(10) . . ? C158 N2 Au2 115.5(8) . . ? C162 N2 Au2 125.6(8) . . ? C91 C86 C87 119.4(8) . . ? C91 C86 P5 121.8(8) . . ? C87 C86 P5 118.8(7) . . ? C88 C87 C86 121.4(10) . . ? C87 C88 C89 119.0(11) . . ? C90 C89 C88 119.6(10) . . ? C89 C90 C91 120.9(11) . . ? C86 C91 C90 119.2(11) . . ? C97 C92 C93 117.4(8) . . ? C97 C92 P5 120.5(7) . . ? C93 C92 P5 121.6(6) . . ? C94 C93 C92 121.7(8) . . ? C93 C94 C95 119.0(10) . . ? C96 C95 C94 121.0(10) . . ? C95 C96 C97 118.0(9) . . ? C92 C97 C96 122.8(9) . . ? C103 C98 C99 118.3(9) . . ? C103 C98 P5 122.6(8) . . ? C99 C98 P5 119.0(7) . . ? C100 C99 C98 120.6(9) . . ? C99 C100 C101 121.2(11) . . ? C102 C101 C100 117.4(10) . . ? C101 C102 C103 122.6(11) . . ? C102 C103 C98 119.7(11) . . ? C109 C104 C105 120.0(8) . . ? C109 C104 P6 118.7(7) . . ? C105 C104 P6 121.2(7) . . ? C106 C105 C104 119.6(10) . . ? C107 C106 C105 120.4(11) . . ? C106 C107 C108 120.9(9) . . ? C109 C108 C107 118.9(10) . . ? C104 C109 C108 120.1(10) . . ? C111 C110 C115 121.1(9) . . ? C111 C110 P6 119.7(6) . . ? C115 C110 P6 119.1(7) . . ? C110 C111 C112 121.1(9) . . ? C113 C112 C111 119.7(10) . . ? C112 C113 C114 117.8(11) . . ? C115 C114 C113 122.6(10) . . ? C110 C115 C114 117.6(10) . . ? C117 C116 C121 115.9(9) . . ? C117 C116 P6 119.6(7) . . ? C121 C116 P6 124.5(9) . . ? C118 C117 C116 123.3(12) . . ? C117 C118 C119 119.6(14) . . ? C120 C119 C118 119.3(11) . . ? C119 C120 C121 121.9(12) . . ? C120 C121 C116 120.0(13) . . ? C123 C122 C127 118.2(9) . . ? C123 C122 P7 121.4(7) . . ? C127 C122 P7 120.3(6) . . ? C124 C123 C122 120.2(10) . . ? C123 C124 C125 121.2(10) . . ? C126 C125 C124 118.5(11) . . ? C125 C126 C127 122.3(11) . . ? C126 C127 C122 119.3(9) . . ? C129 C128 C133 121.6(8) . . ? C129 C128 P7 117.9(7) . . ? C133 C128 P7 120.5(7) . . ? C128 C129 C130 120.6(9) . . ? C131 C130 C129 118.9(11) . . ? C132 C131 C130 119.5(9) . . ? C131 C132 C133 122.5(9) . . ? C132 C133 C128 116.8(9) . . ? C139 C134 C135 118.9(10) . . ? C139 C134 P7 121.8(7) . . ? C135 C134 P7 119.1(9) . . ? C136 C135 C134 120.8(13) . . ? C135 C136 C137 119.1(12) . . ? C138 C137 C136 121.3(12) . . ? C137 C138 C139 118.0(14) . . ? C134 C139 C138 121.9(11) . . ? C141 C140 C145 119.7(8) . . ? C141 C140 P8 121.4(6) . . ? C145 C140 P8 118.9(6) . . ? C140 C141 C142 120.7(9) . . ? C143 C142 C141 120.1(9) . . ? C142 C143 C144 121.2(10) . . ? C143 C144 C145 119.7(9) . . ? C140 C145 C144 118.6(8) . . ? C147 C146 C151 118.3(8) . . ? C147 C146 P8 123.5(7) . . ? C151 C146 P8 118.0(6) . . ? C146 C147 C148 118.8(10) . . ? C149 C148 C147 123.8(9) . . ? C148 C149 C150 117.2(9) . . ? C151 C150 C149 120.5(10) . . ? C150 C151 C146 121.4(9) . . ? C153 C152 C157 120.2(8) . . ? C153 C152 P8 122.5(7) . . ? C157 C152 P8 117.3(7) . . ? C152 C153 C154 119.4(9) . . ? C155 C154 C153 120.5(10) . . ? C154 C155 C156 120.7(8) . . ? C155 C156 C157 119.8(10) . . ? C156 C157 C152 119.3(9) . . ? N2 C158 C159 120.0(13) . . ? N2 C158 C164 113.8(10) . . ? C159 C158 C164 126.2(13) . . ? C160 C159 C158 120.3(14) . . ? C161 C160 C159 120.3(13) . . ? C160 C161 C162 118.0(14) . . ? N2 C162 C161 122.6(12) . . ? C164 C163 C168 120.0 . . ? C164 C163 Au2 112.6(5) . . ? C168 C163 Au2 127.1(5) . . ? C165 C164 C163 120.0 . . ? C165 C164 C158 123.0(8) . . ? C163 C164 C158 117.0(8) . . ? C164 C165 C166 120.0 . . ? C167 C166 C165 120.0 . . ? C166 C167 C168 120.0 . . ? C166 C167 C169 121.0(11) . . ? C168 C167 C169 119.0(11) . . ? C167 C168 C163 120.0 . . ? F3 B1 F1 109.7(11) . . ? F3 B1 F2 110.2(11) . . ? F1 B1 F2 112.3(12) . . ? F3 B1 F4 110.0(12) . . ? F1 B1 F4 107.7(10) . . ? F2 B1 F4 106.9(11) . . ? F7 B2 F5 121.7(14) . . ? F7 B2 F6 116.9(14) . . ? F5 B2 F6 115.9(12) . . ? F7 B2 F8 93.5(12) . . ? F5 B2 F8 99.9(12) . . ? F6 B2 F8 100.3(12) . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 2.178 _refine_diff_density_min -1.899 _refine_diff_density_rms 0.148