# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data__syn-[PdPt] _database_code_depnum_ccdc_archive 'CCDC 917078' #TrackingRef 'Ohba[MPt]3MKr2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C33 H28.50 F12 N7.50 P2 Pd Pt S2 ' _chemical_formula_moiety 'C33 H28.50 F12 N7.50 P2 Pd Pt S2 ' _chemical_formula_weight 1185.68 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,+Z 3 +X,-Y,1/2+Z 4 1/2-X,1/2-Y,1/2+Z 5 -X,-Y,-Z 6 1/2+X,1/2-Y,-Z 7 -X,+Y,1/2-Z 8 1/2+X,1/2+Y,1/2-Z #------------------------------------------------------------------------------ _cell_length_a 27.586(4) _cell_length_b 13.543(2) _cell_length_c 21.015(3) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 7851(2) _cell_formula_units_Z 8 _cell_measurement_reflns_used 15168 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 150.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.23 _exptl_crystal_density_diffrn 2.006 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4584.00 _exptl_absorpt_coefficient_mu 4.287 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.283 _exptl_absorpt_correction_T_max 0.373 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 150 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 47341 _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_av_sigmaI/netI 0.0308 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 27 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8978 _reflns_number_gt 8741 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0605 _refine_ls_wR_factor_ref 0.1087 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8978 _refine_ls_number_parameters 530 _refine_ls_goodness_of_fit_ref 1.313 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0228P)^2^+46.6011P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.33 _refine_diff_density_min -0.84 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pd Pd -0.999 1.007 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Pt(1) Pt 0.061104(8) 0.673199(18) 0.254131(11) 0.02448(7) Uani 1.00 1 d . . . Pd(1) Pd 0.158805(15) 0.66445(3) 0.30584(2) 0.02214(11) Uani 1.00 1 d . . . S(1) S 0.04924(6) 0.53584(13) 0.31600(8) 0.0322(3) Uani 1.00 1 d . . . S(2) S 0.04861(6) 0.76889(13) 0.34200(8) 0.0332(3) Uani 1.00 1 d . . . P(1) P 0.14658(7) 0.24346(14) 0.20071(9) 0.0353(4) Uani 1.00 1 d . . . P(2) P 0.19981(7) -0.06710(16) -0.02158(9) 0.0387(4) Uani 1.00 1 d . . . F(1) F 0.1342(2) 0.3356(3) 0.2446(2) 0.0640(15) Uani 1.00 1 d . . . F(2) F 0.15713(19) 0.1526(3) 0.1550(2) 0.0542(12) Uani 1.00 1 d . . . F(3) F 0.1708(2) 0.3146(3) 0.1494(2) 0.0720(17) Uani 1.00 1 d . . . F(4) F 0.19690(18) 0.2282(4) 0.2349(2) 0.0662(14) Uani 1.00 1 d . . . F(5) F 0.12203(18) 0.1723(3) 0.2510(2) 0.0518(11) Uani 1.00 1 d . . . F(6) F 0.0953(2) 0.2561(4) 0.1659(2) 0.0726(16) Uani 1.00 1 d . . . F(7) F 0.18313(19) -0.0172(4) 0.0433(2) 0.0747(16) Uani 1.00 1 d . . . F(8) F 0.21700(17) -0.1162(3) -0.0867(2) 0.0563(12) Uani 1.00 1 d . . . F(9) F 0.2207(3) 0.0339(4) -0.0433(3) 0.110(2) Uani 1.00 1 d . . . F(10) F 0.2486(2) -0.0906(5) 0.0119(3) 0.105(2) Uani 1.00 1 d . . . F(11) F 0.1756(3) -0.1646(5) 0.0001(3) 0.126(3) Uani 1.00 1 d . . . F(12) F 0.1510(2) -0.0395(8) -0.0541(3) 0.140(3) Uani 1.00 1 d . . . N(1) N 0.18336(18) 0.6330(4) 0.2174(2) 0.0283(11) Uani 1.00 1 d . . . N(2) N 0.17766(18) 0.8018(3) 0.2789(2) 0.0254(10) Uani 1.00 1 d . . . N(3) N 0.06748(18) 0.6003(4) 0.1680(2) 0.0273(11) Uani 1.00 1 d . . . N(4) N 0.06831(18) 0.7909(4) 0.1928(2) 0.0280(11) Uani 1.00 1 d . . . N(5) N 0.14718(18) 0.5225(4) 0.3345(2) 0.0271(11) Uani 1.00 1 d . . . N(6) N 0.13473(19) 0.7074(4) 0.3930(2) 0.0273(11) Uani 1.00 1 d . . . N(7) N 0.0000 0.0898(9) 0.2500 0.080(4) Uani 1.00 2 d S . . N(8) N -0.0239(3) 0.2008(6) 0.0665(4) 0.074(2) Uani 1.00 1 d . . . C(1) C 0.1827(2) 0.5438(4) 0.1887(3) 0.0283(13) Uani 1.00 1 d . . . C(2) C 0.1964(2) 0.5326(5) 0.1259(3) 0.0342(15) Uani 1.00 1 d . . . C(3) C 0.2108(2) 0.6141(5) 0.0920(3) 0.0408(17) Uani 1.00 1 d . . . C(4) C 0.2114(2) 0.7056(5) 0.1207(3) 0.0362(15) Uani 1.00 1 d . . . C(5) C 0.1967(2) 0.7138(4) 0.1836(3) 0.0264(12) Uani 1.00 1 d . . . C(6) C 0.1940(2) 0.8081(4) 0.2174(3) 0.0297(13) Uani 1.00 1 d . . . C(7) C 0.2063(2) 0.8988(5) 0.1915(3) 0.0372(16) Uani 1.00 1 d . . . C(8) C 0.2025(2) 0.9824(5) 0.2281(4) 0.0422(17) Uani 1.00 1 d . . . C(9) C 0.1861(2) 0.9759(5) 0.2902(3) 0.0379(16) Uani 1.00 1 d . . . C(10) C 0.1738(2) 0.8843(5) 0.3137(3) 0.0341(15) Uani 1.00 1 d . . . C(11) C 0.0660(2) 0.5022(5) 0.1588(3) 0.0327(14) Uani 1.00 1 d . . . C(12) C 0.0667(2) 0.4599(5) 0.0987(3) 0.0434(18) Uani 1.00 1 d . . . C(13) C 0.0684(3) 0.5214(6) 0.0471(3) 0.050(2) Uani 1.00 1 d . . . C(14) C 0.0704(2) 0.6217(6) 0.0550(3) 0.0452(18) Uani 1.00 1 d . . . C(15) C 0.0700(2) 0.6602(5) 0.1167(3) 0.0301(13) Uani 1.00 1 d . . . C(16) C 0.0733(2) 0.7660(4) 0.1303(3) 0.0294(13) Uani 1.00 1 d . . . C(17) C 0.0811(2) 0.8389(5) 0.0846(3) 0.0446(18) Uani 1.00 1 d . . . C(18) C 0.0840(2) 0.9368(5) 0.1032(4) 0.0459(19) Uani 1.00 1 d . . . C(19) C 0.0779(2) 0.9611(5) 0.1654(3) 0.0399(17) Uani 1.00 1 d . . . C(20) C 0.0700(2) 0.8865(5) 0.2089(3) 0.0343(14) Uani 1.00 1 d . . . C(21) C 0.1029(2) 0.4826(4) 0.3426(2) 0.0265(12) Uani 1.00 1 d . . . C(22) C 0.0984(2) 0.3911(4) 0.3746(3) 0.0310(14) Uani 1.00 1 d . . . C(23) C 0.1387(2) 0.3425(5) 0.3956(3) 0.0385(16) Uani 1.00 1 d . . . C(24) C 0.1841(2) 0.3828(5) 0.3856(3) 0.0391(16) Uani 1.00 1 d . . . C(25) C 0.1870(2) 0.4738(5) 0.3559(3) 0.0328(14) Uani 1.00 1 d . . . C(26) C 0.0902(2) 0.7458(4) 0.4023(3) 0.0289(13) Uani 1.00 1 d . . . C(27) C 0.0772(2) 0.7772(5) 0.4638(3) 0.0388(16) Uani 1.00 1 d . . . C(28) C 0.1103(2) 0.7713(5) 0.5133(3) 0.0417(17) Uani 1.00 1 d . . . C(29) C 0.1553(2) 0.7311(6) 0.5018(3) 0.0429(18) Uani 1.00 1 d . . . C(30) C 0.1660(2) 0.6980(5) 0.4424(3) 0.0369(15) Uani 1.00 1 d . . . C(31) C 0.0000 0.1729(10) 0.2500 0.060(3) Uani 1.00 2 d S . . C(32) C 0.0000 0.2801(10) 0.2500 0.080(4) Uani 1.00 2 d S . . C(33) C -0.0370(3) 0.1289(7) 0.0881(5) 0.065(2) Uani 1.00 1 d . . . C(34) C -0.0543(5) 0.0384(9) 0.1179(7) 0.118(5) Uani 1.00 1 d . . . H(1) H 0.1726 0.4875 0.2122 0.034 Uiso 1.00 1 c R . . H(2) H 0.1959 0.4693 0.1065 0.041 Uiso 1.00 1 c R . . H(3) H 0.2203 0.6075 0.0487 0.049 Uiso 1.00 1 c R . . H(4) H 0.2217 0.7623 0.0977 0.043 Uiso 1.00 1 c R . . H(5) H 0.2173 0.9032 0.1488 0.045 Uiso 1.00 1 c R . . H(6) H 0.2111 1.0448 0.2108 0.051 Uiso 1.00 1 c R . . H(7) H 0.1834 1.0332 0.3160 0.045 Uiso 1.00 1 c R . . H(8) H 0.1622 0.8794 0.3562 0.041 Uiso 1.00 1 c R . . H(9) H 0.0645 0.4601 0.1949 0.039 Uiso 1.00 1 c R . . H(10) H 0.0659 0.3902 0.0935 0.052 Uiso 1.00 1 c R . . H(11) H 0.0682 0.4942 0.0054 0.060 Uiso 1.00 1 c R . . H(12) H 0.0720 0.6643 0.0192 0.054 Uiso 1.00 1 c R . . H(13) H 0.0844 0.8216 0.0410 0.054 Uiso 1.00 1 c R . . H(14) H 0.0903 0.9868 0.0726 0.055 Uiso 1.00 1 c R . . H(15) H 0.0790 1.0281 0.1786 0.048 Uiso 1.00 1 c R . . H(16) H 0.0655 0.9039 0.2523 0.041 Uiso 1.00 1 c R . . H(17) H 0.0672 0.3635 0.3816 0.037 Uiso 1.00 1 c R . . H(18) H 0.1355 0.2811 0.4169 0.046 Uiso 1.00 1 c R . . H(19) H 0.2126 0.3490 0.3988 0.047 Uiso 1.00 1 c R . . H(20) H 0.2179 0.5033 0.3503 0.039 Uiso 1.00 1 c R . . H(21) H 0.0457 0.8026 0.4714 0.047 Uiso 1.00 1 c R . . H(22) H 0.1020 0.7947 0.5545 0.050 Uiso 1.00 1 c R . . H(23) H 0.1786 0.7266 0.5349 0.052 Uiso 1.00 1 c R . . H(24) H 0.1964 0.6670 0.4353 0.044 Uiso 1.00 1 c R . . H(25) H 0.0335 0.3043 0.2500 0.095 Uiso 0.50 1 c R . . H(26) H -0.0168 0.3043 0.2881 0.095 Uiso 0.50 1 c R . . H(27) H -0.0168 0.3043 0.2119 0.095 Uiso 0.50 1 c R . . H(28) H -0.0284 0.0100 0.1441 0.142 Uiso 1.00 1 c R . . H(29) H -0.0637 -0.0090 0.0849 0.142 Uiso 1.00 1 c R . . H(30) H -0.0824 0.0533 0.1448 0.142 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt(1) 0.01990(12) 0.02713(13) 0.02640(13) 0.00128(9) -0.00203(9) 0.00004(10) Pd(1) 0.0195(2) 0.0243(2) 0.0226(2) 0.00051(18) -0.00019(16) 0.00024(18) S(1) 0.0244(7) 0.0347(9) 0.0376(9) -0.0013(6) -0.0009(6) 0.0074(7) S(2) 0.0285(8) 0.0391(9) 0.0319(8) 0.0074(6) -0.0020(6) -0.0071(7) P(1) 0.0462(10) 0.0306(9) 0.0291(8) 0.0033(7) 0.0031(7) -0.0002(7) P(2) 0.0361(9) 0.0500(12) 0.0301(9) -0.0063(8) 0.0002(7) 0.0038(8) F(1) 0.114(4) 0.038(2) 0.039(2) 0.012(2) 0.018(2) -0.007(2) F(2) 0.079(3) 0.039(2) 0.044(2) 0.012(2) -0.006(2) -0.011(2) F(3) 0.130(5) 0.045(2) 0.041(2) -0.023(3) 0.032(3) -0.002(2) F(4) 0.044(2) 0.098(4) 0.056(3) -0.006(2) -0.007(2) -0.014(2) F(5) 0.063(3) 0.046(2) 0.046(2) -0.008(2) 0.006(2) 0.009(2) F(6) 0.067(3) 0.103(4) 0.048(2) 0.033(3) -0.008(2) 0.001(2) F(7) 0.068(3) 0.112(4) 0.044(2) -0.015(3) 0.020(2) -0.017(3) F(8) 0.055(2) 0.067(3) 0.047(2) -0.003(2) 0.004(2) -0.014(2) F(9) 0.206(8) 0.057(3) 0.066(3) -0.026(4) 0.044(4) 0.001(3) F(10) 0.070(3) 0.153(6) 0.092(4) 0.046(4) -0.038(3) -0.062(4) F(11) 0.212(8) 0.094(5) 0.073(4) -0.090(5) 0.030(5) -0.011(3) F(12) 0.065(4) 0.271(11) 0.084(4) 0.056(5) -0.022(3) -0.043(6) N(1) 0.020(2) 0.031(2) 0.033(2) 0.001(2) 0.002(2) 0.008(2) N(2) 0.022(2) 0.020(2) 0.034(2) 0.000(2) -0.004(2) 0.003(2) N(3) 0.023(2) 0.031(2) 0.028(2) 0.006(2) -0.002(2) 0.001(2) N(4) 0.022(2) 0.027(2) 0.035(2) -0.001(2) -0.001(2) 0.003(2) N(5) 0.029(2) 0.030(2) 0.023(2) -0.000(2) -0.000(2) -0.002(2) N(6) 0.030(2) 0.027(2) 0.024(2) -0.001(2) -0.001(2) -0.000(2) N(7) 0.070(7) 0.046(6) 0.124(11) 0.0000 0.040(7) 0.0000 N(8) 0.082(6) 0.069(5) 0.070(5) 0.008(4) 0.021(4) 0.020(4) C(1) 0.026(3) 0.027(3) 0.032(3) 0.005(2) 0.003(2) 0.002(2) C(2) 0.036(3) 0.035(3) 0.032(3) 0.008(2) 0.002(2) -0.002(2) C(3) 0.045(4) 0.044(4) 0.033(3) 0.005(3) 0.007(3) -0.002(3) C(4) 0.036(3) 0.039(3) 0.034(3) -0.003(3) 0.007(2) 0.007(3) C(5) 0.017(2) 0.030(3) 0.032(3) -0.001(2) -0.000(2) 0.001(2) C(6) 0.026(3) 0.030(3) 0.033(3) 0.002(2) -0.000(2) 0.004(2) C(7) 0.030(3) 0.033(3) 0.048(4) 0.003(2) 0.005(3) 0.013(3) C(8) 0.037(3) 0.020(3) 0.070(5) -0.002(2) -0.003(3) 0.004(3) C(9) 0.032(3) 0.027(3) 0.055(4) -0.004(2) -0.009(3) -0.004(3) C(10) 0.027(3) 0.030(3) 0.045(4) 0.002(2) -0.004(2) -0.008(3) C(11) 0.028(3) 0.029(3) 0.041(3) 0.007(2) -0.003(2) 0.002(2) C(12) 0.051(4) 0.036(4) 0.042(4) 0.009(3) -0.001(3) -0.012(3) C(13) 0.065(5) 0.055(5) 0.031(3) 0.014(4) 0.001(3) -0.012(3) C(14) 0.059(4) 0.044(4) 0.033(3) 0.007(3) 0.005(3) 0.002(3) C(15) 0.024(3) 0.036(3) 0.030(3) 0.007(2) 0.001(2) 0.000(2) C(16) 0.027(3) 0.028(3) 0.033(3) 0.002(2) 0.004(2) 0.004(2) C(17) 0.048(4) 0.042(4) 0.044(4) 0.003(3) 0.010(3) 0.007(3) C(18) 0.050(4) 0.034(4) 0.053(4) -0.001(3) 0.017(3) 0.014(3) C(19) 0.031(3) 0.031(3) 0.058(4) -0.002(2) 0.001(3) 0.002(3) C(20) 0.028(3) 0.034(3) 0.040(3) -0.000(2) -0.002(2) 0.002(3) C(21) 0.031(3) 0.027(3) 0.022(2) -0.001(2) 0.001(2) -0.002(2) C(22) 0.036(3) 0.029(3) 0.027(3) -0.003(2) 0.003(2) 0.005(2) C(23) 0.048(4) 0.038(4) 0.029(3) 0.006(3) 0.000(3) 0.008(3) C(24) 0.039(3) 0.037(4) 0.041(4) 0.011(3) -0.002(3) 0.007(3) C(25) 0.031(3) 0.036(3) 0.031(3) 0.004(2) -0.004(2) -0.000(2) C(26) 0.032(3) 0.027(3) 0.028(3) -0.005(2) -0.000(2) -0.003(2) C(27) 0.047(4) 0.041(4) 0.029(3) 0.008(3) 0.004(3) -0.002(3) C(28) 0.060(4) 0.044(4) 0.022(3) 0.005(3) 0.005(3) -0.002(3) C(29) 0.056(4) 0.051(4) 0.022(3) 0.005(3) -0.009(3) 0.001(3) C(30) 0.035(3) 0.043(4) 0.032(3) 0.001(3) -0.010(2) 0.002(3) C(31) 0.041(6) 0.048(7) 0.090(10) 0.0000 0.014(6) 0.0000 C(32) 0.061(8) 0.048(8) 0.130(14) 0.0000 0.036(9) 0.0000 C(33) 0.071(6) 0.054(5) 0.069(6) 0.008(5) -0.014(5) 0.001(5) C(34) 0.117(10) 0.074(8) 0.164(14) -0.030(7) -0.074(10) 0.031(9) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2002 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics 'ORTEP II and Mercury 3.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt(1) Pd(1) 2.9084(4) yes . . Pt(1) S(1) 2.2931(17) yes . . Pt(1) S(2) 2.2821(17) yes . . Pt(1) N(3) 2.070(5) yes . . Pt(1) N(4) 2.060(5) yes . . Pd(1) N(1) 2.023(5) yes . . Pd(1) N(2) 2.012(5) yes . . Pd(1) N(5) 2.040(5) yes . . Pd(1) N(6) 2.034(5) yes . . S(1) C(21) 1.739(6) yes . . S(2) C(26) 1.738(6) yes . . P(1) F(1) 1.589(5) yes . . P(1) F(2) 1.587(4) yes . . P(1) F(3) 1.593(5) yes . . P(1) F(4) 1.576(5) yes . . P(1) F(5) 1.583(4) yes . . P(1) F(6) 1.603(5) yes . . P(2) F(7) 1.591(5) yes . . P(2) F(8) 1.593(5) yes . . P(2) F(9) 1.553(6) yes . . P(2) F(10) 1.552(6) yes . . P(2) F(11) 1.549(8) yes . . P(2) F(12) 1.555(7) yes . . N(1) C(1) 1.350(8) yes . . N(1) C(5) 1.356(8) yes . . N(2) C(6) 1.371(8) yes . . N(2) C(10) 1.341(8) yes . . N(3) C(11) 1.343(8) yes . . N(3) C(15) 1.351(8) yes . . N(4) C(16) 1.365(8) yes . . N(4) C(20) 1.339(8) yes . . N(5) C(21) 1.346(7) yes . . N(5) C(25) 1.358(8) yes . . N(6) C(26) 1.348(8) yes . . N(6) C(30) 1.356(8) yes . . N(7) C(31) 1.125(18) yes . . N(8) C(33) 1.132(14) yes . . C(1) C(2) 1.381(9) yes . . C(2) C(3) 1.373(10) yes . . C(3) C(4) 1.378(10) yes . . C(4) C(5) 1.388(9) yes . . C(5) C(6) 1.463(9) yes . . C(6) C(7) 1.386(9) yes . . C(7) C(8) 1.373(10) yes . . C(8) C(9) 1.382(11) yes . . C(9) C(10) 1.378(9) yes . . C(11) C(12) 1.388(10) yes . . C(12) C(13) 1.367(11) yes . . C(13) C(14) 1.370(12) yes . . C(14) C(15) 1.398(10) yes . . C(15) C(16) 1.463(9) yes . . C(16) C(17) 1.395(10) yes . . C(17) C(18) 1.384(11) yes . . C(18) C(19) 1.358(11) yes . . C(19) C(20) 1.380(10) yes . . C(21) C(22) 1.416(9) yes . . C(22) C(23) 1.365(10) yes . . C(23) C(24) 1.384(10) yes . . C(24) C(25) 1.383(10) yes . . C(26) C(27) 1.406(9) yes . . C(27) C(28) 1.384(10) yes . . C(28) C(29) 1.379(11) yes . . C(29) C(30) 1.357(10) yes . . C(31) C(32) 1.452(19) yes . . C(33) C(34) 1.457(17) yes . . C(1) H(1) 0.950 no . . C(2) H(2) 0.950 no . . C(3) H(3) 0.950 no . . C(4) H(4) 0.950 no . . C(7) H(5) 0.950 no . . C(8) H(6) 0.950 no . . C(9) H(7) 0.950 no . . C(10) H(8) 0.950 no . . C(11) H(9) 0.950 no . . C(12) H(10) 0.950 no . . C(13) H(11) 0.950 no . . C(14) H(12) 0.950 no . . C(17) H(13) 0.950 no . . C(18) H(14) 0.950 no . . C(19) H(15) 0.950 no . . C(20) H(16) 0.950 no . . C(22) H(17) 0.950 no . . C(23) H(18) 0.950 no . . C(24) H(19) 0.950 no . . C(25) H(20) 0.950 no . . C(27) H(21) 0.950 no . . C(28) H(22) 0.950 no . . C(29) H(23) 0.950 no . . C(30) H(24) 0.950 no . . C(32) H(25) 0.980 no . . C(32) H(25) 0.980 no . 7_555 C(32) H(26) 0.980 no . . C(32) H(26) 0.980 no . 7_555 C(32) H(27) 0.980 no . . C(32) H(27) 0.980 no . 7_555 C(34) H(28) 0.980 no . . C(34) H(29) 0.980 no . . C(34) H(30) 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Pd(1) Pt(1) S(1) 83.53(4) yes . . . Pd(1) Pt(1) S(2) 82.00(4) yes . . . Pd(1) Pt(1) N(3) 103.22(13) yes . . . Pd(1) Pt(1) N(4) 100.13(13) yes . . . S(1) Pt(1) S(2) 88.87(6) yes . . . S(1) Pt(1) N(3) 96.95(15) yes . . . S(1) Pt(1) N(4) 175.22(15) yes . . . S(2) Pt(1) N(3) 172.55(15) yes . . . S(2) Pt(1) N(4) 94.66(15) yes . . . N(3) Pt(1) N(4) 79.3(2) yes . . . Pt(1) Pd(1) N(1) 88.61(14) yes . . . Pt(1) Pd(1) N(2) 95.54(14) yes . . . Pt(1) Pd(1) N(5) 90.18(14) yes . . . Pt(1) Pd(1) N(6) 91.27(14) yes . . . N(1) Pd(1) N(2) 81.3(2) yes . . . N(1) Pd(1) N(5) 97.2(2) yes . . . N(1) Pd(1) N(6) 175.5(2) yes . . . N(2) Pd(1) N(5) 174.1(2) yes . . . N(2) Pd(1) N(6) 94.2(2) yes . . . N(5) Pd(1) N(6) 87.3(2) yes . . . Pt(1) S(1) C(21) 113.4(2) yes . . . Pt(1) S(2) C(26) 112.8(2) yes . . . F(1) P(1) F(2) 177.7(3) yes . . . F(1) P(1) F(3) 90.4(2) yes . . . F(1) P(1) F(4) 91.6(3) yes . . . F(1) P(1) F(5) 89.9(2) yes . . . F(1) P(1) F(6) 89.6(3) yes . . . F(2) P(1) F(3) 89.0(2) yes . . . F(2) P(1) F(4) 90.7(2) yes . . . F(2) P(1) F(5) 90.6(2) yes . . . F(2) P(1) F(6) 88.2(2) yes . . . F(3) P(1) F(4) 91.1(3) yes . . . F(3) P(1) F(5) 179.2(2) yes . . . F(3) P(1) F(6) 89.7(3) yes . . . F(4) P(1) F(5) 89.6(2) yes . . . F(4) P(1) F(6) 178.6(3) yes . . . F(5) P(1) F(6) 89.6(2) yes . . . F(7) P(2) F(8) 179.3(3) yes . . . F(7) P(2) F(9) 89.2(3) yes . . . F(7) P(2) F(10) 87.1(3) yes . . . F(7) P(2) F(11) 89.1(3) yes . . . F(7) P(2) F(12) 91.4(3) yes . . . F(8) P(2) F(9) 90.2(3) yes . . . F(8) P(2) F(10) 92.6(3) yes . . . F(8) P(2) F(11) 91.5(3) yes . . . F(8) P(2) F(12) 88.9(3) yes . . . F(9) P(2) F(10) 89.6(4) yes . . . F(9) P(2) F(11) 176.2(4) yes . . . F(9) P(2) F(12) 88.9(4) yes . . . F(10) P(2) F(11) 93.8(4) yes . . . F(10) P(2) F(12) 177.8(5) yes . . . F(11) P(2) F(12) 87.7(5) yes . . . Pd(1) N(1) C(1) 126.5(4) yes . . . Pd(1) N(1) C(5) 113.7(4) yes . . . C(1) N(1) C(5) 119.4(5) yes . . . Pd(1) N(2) C(6) 114.1(4) yes . . . Pd(1) N(2) C(10) 126.6(4) yes . . . C(6) N(2) C(10) 119.3(5) yes . . . Pt(1) N(3) C(11) 126.5(4) yes . . . Pt(1) N(3) C(15) 114.5(4) yes . . . C(11) N(3) C(15) 118.8(5) yes . . . Pt(1) N(4) C(16) 114.9(4) yes . . . Pt(1) N(4) C(20) 126.5(4) yes . . . C(16) N(4) C(20) 118.6(5) yes . . . Pd(1) N(5) C(21) 123.9(4) yes . . . Pd(1) N(5) C(25) 115.4(4) yes . . . C(21) N(5) C(25) 119.8(5) yes . . . Pd(1) N(6) C(26) 122.6(4) yes . . . Pd(1) N(6) C(30) 117.1(4) yes . . . C(26) N(6) C(30) 120.3(5) yes . . . N(1) C(1) C(2) 121.5(6) yes . . . C(1) C(2) C(3) 119.1(6) yes . . . C(2) C(3) C(4) 119.9(6) yes . . . C(3) C(4) C(5) 119.0(6) yes . . . N(1) C(5) C(4) 120.9(6) yes . . . N(1) C(5) C(6) 115.9(5) yes . . . C(4) C(5) C(6) 123.2(6) yes . . . N(2) C(6) C(5) 114.8(5) yes . . . N(2) C(6) C(7) 120.4(6) yes . . . C(5) C(6) C(7) 124.8(6) yes . . . C(6) C(7) C(8) 119.5(7) yes . . . C(7) C(8) C(9) 120.1(6) yes . . . C(8) C(9) C(10) 118.4(6) yes . . . N(2) C(10) C(9) 122.3(6) yes . . . N(3) C(11) C(12) 122.6(6) yes . . . C(11) C(12) C(13) 118.1(7) yes . . . C(12) C(13) C(14) 120.6(7) yes . . . C(13) C(14) C(15) 118.8(7) yes . . . N(3) C(15) C(14) 121.1(6) yes . . . N(3) C(15) C(16) 115.9(5) yes . . . C(14) C(15) C(16) 123.0(6) yes . . . N(4) C(16) C(15) 115.0(5) yes . . . N(4) C(16) C(17) 120.2(6) yes . . . C(15) C(16) C(17) 124.7(6) yes . . . C(16) C(17) C(18) 119.5(7) yes . . . C(17) C(18) C(19) 119.9(7) yes . . . C(18) C(19) C(20) 118.6(7) yes . . . N(4) C(20) C(19) 123.1(6) yes . . . S(1) C(21) N(5) 124.4(4) yes . . . S(1) C(21) C(22) 116.1(4) yes . . . N(5) C(21) C(22) 119.5(5) yes . . . C(21) C(22) C(23) 120.2(6) yes . . . C(22) C(23) C(24) 120.0(6) yes . . . C(23) C(24) C(25) 118.1(6) yes . . . N(5) C(25) C(24) 122.5(6) yes . . . S(2) C(26) N(6) 124.4(4) yes . . . S(2) C(26) C(27) 116.6(5) yes . . . N(6) C(26) C(27) 118.8(5) yes . . . C(26) C(27) C(28) 120.4(6) yes . . . C(27) C(28) C(29) 119.0(6) yes . . . C(28) C(29) C(30) 119.1(6) yes . . . N(6) C(30) C(29) 122.4(6) yes . . . N(7) C(31) C(32) 180.0000 yes . . . N(8) C(33) C(34) 177.9(12) yes . . . N(1) C(1) H(1) 119.3 no . . . C(2) C(1) H(1) 119.3 no . . . C(1) C(2) H(2) 120.4 no . . . C(3) C(2) H(2) 120.4 no . . . C(2) C(3) H(3) 120.0 no . . . C(4) C(3) H(3) 120.0 no . . . C(3) C(4) H(4) 120.5 no . . . C(5) C(4) H(4) 120.5 no . . . C(6) C(7) H(5) 120.3 no . . . C(8) C(7) H(5) 120.3 no . . . C(7) C(8) H(6) 119.9 no . . . C(9) C(8) H(6) 119.9 no . . . C(8) C(9) H(7) 120.8 no . . . C(10) C(9) H(7) 120.8 no . . . N(2) C(10) H(8) 118.8 no . . . C(9) C(10) H(8) 118.8 no . . . N(3) C(11) H(9) 118.7 no . . . C(12) C(11) H(9) 118.7 no . . . C(11) C(12) H(10) 121.0 no . . . C(13) C(12) H(10) 121.0 no . . . C(12) C(13) H(11) 119.7 no . . . C(14) C(13) H(11) 119.7 no . . . C(13) C(14) H(12) 120.6 no . . . C(15) C(14) H(12) 120.6 no . . . C(16) C(17) H(13) 120.3 no . . . C(18) C(17) H(13) 120.3 no . . . C(17) C(18) H(14) 120.1 no . . . C(19) C(18) H(14) 120.1 no . . . C(18) C(19) H(15) 120.7 no . . . C(20) C(19) H(15) 120.7 no . . . N(4) C(20) H(16) 118.4 no . . . C(19) C(20) H(16) 118.4 no . . . C(21) C(22) H(17) 119.9 no . . . C(23) C(22) H(17) 119.9 no . . . C(22) C(23) H(18) 120.0 no . . . C(24) C(23) H(18) 120.0 no . . . C(23) C(24) H(19) 121.0 no . . . C(25) C(24) H(19) 121.0 no . . . N(5) C(25) H(20) 118.8 no . . . C(24) C(25) H(20) 118.8 no . . . C(26) C(27) H(21) 119.8 no . . . C(28) C(27) H(21) 119.8 no . . . C(27) C(28) H(22) 120.5 no . . . C(29) C(28) H(22) 120.5 no . . . C(28) C(29) H(23) 120.4 no . . . C(30) C(29) H(23) 120.4 no . . . N(6) C(30) H(24) 118.8 no . . . C(29) C(30) H(24) 118.8 no . . . C(31) C(32) H(25) 109.5 no . . . C(31) C(32) H(25) 109.5 no . . 7_555 C(31) C(32) H(26) 109.5 no . . . C(31) C(32) H(26) 109.5 no . . 7_555 C(31) C(32) H(27) 109.5 no . . . C(31) C(32) H(27) 109.5 no . . 7_555 H(25) C(32) H(25) 141.0 no . . 7_555 H(25) C(32) H(26) 109.5 no . . . H(25) C(32) H(26) 56.2 no . . 7_555 H(25) C(32) H(27) 109.5 no . . . H(25) C(32) H(27) 56.2 no . . 7_555 H(25) C(32) H(26) 56.2 no 7_555 . . H(25) C(32) H(26) 109.5 no 7_555 . 7_555 H(25) C(32) H(27) 56.2 no 7_555 . . H(25) C(32) H(27) 109.5 no 7_555 . 7_555 H(26) C(32) H(26) 141.0 no . . 7_555 H(26) C(32) H(27) 109.4 no . . . H(26) C(32) H(27) 56.2 no . . 7_555 H(26) C(32) H(27) 56.2 no 7_555 . . H(26) C(32) H(27) 109.4 no 7_555 . 7_555 H(27) C(32) H(27) 141.0 no . . 7_555 C(33) C(34) H(28) 109.5 no . . . C(33) C(34) H(29) 109.5 no . . . C(33) C(34) H(30) 109.5 no . . . H(28) C(34) H(29) 109.5 no . . . H(28) C(34) H(30) 109.5 no . . . H(29) C(34) H(30) 109.5 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Pt(1) Pt(1) 3.3757(3) ? . 7_555 S(1) N(3) 3.353(5) ? . 7_555 S(1) C(11) 3.256(6) ? . 7_555 S(2) N(4) 3.321(5) ? . 7_555 S(2) C(16) 3.414(6) ? . 7_555 F(1) N(5) 3.179(7) ? . . F(1) C(1) 3.334(8) ? . . F(1) C(11) 3.447(8) ? . . F(1) C(21) 2.992(7) ? . . F(1) C(22) 3.002(8) ? . . F(1) C(23) 3.176(8) ? . . F(1) C(24) 3.329(8) ? . . F(1) C(25) 3.331(8) ? . . F(2) F(7) 3.363(7) ? . . F(2) C(8) 3.040(8) ? . 1_545 F(2) C(19) 3.399(8) ? . 1_545 F(2) C(28) 3.407(8) ? . 3_564 F(2) C(29) 3.585(8) ? . 3_564 F(3) C(1) 3.229(8) ? . . F(3) C(2) 3.075(8) ? . . F(3) C(28) 3.511(8) ? . 3_564 F(3) C(29) 3.192(8) ? . 3_564 F(4) N(1) 3.565(7) ? . 2_545 F(4) C(4) 3.500(8) ? . 2_545 F(4) C(5) 3.132(7) ? . 2_545 F(4) C(6) 3.221(8) ? . 2_545 F(4) C(8) 3.336(9) ? . 1_545 F(5) N(7) 3.547(6) ? . . F(5) C(8) 3.431(8) ? . 1_545 F(5) C(9) 3.298(8) ? . 1_545 F(5) C(19) 3.592(8) ? . 1_545 F(5) C(31) 3.366(4) ? . . F(6) C(11) 3.432(9) ? . . F(6) C(12) 3.199(9) ? . . F(6) C(28) 3.255(8) ? . 3_564 F(6) C(31) 3.362(7) ? . . F(6) C(32) 3.185(5) ? . . F(7) F(2) 3.363(7) ? . . F(7) C(3) 3.573(9) ? . 2_545 F(7) C(7) 3.376(9) ? . 1_545 F(7) C(17) 3.531(9) ? . 1_545 F(7) C(18) 3.074(9) ? . 1_545 F(8) C(9) 3.321(8) ? . 3_564 F(8) C(25) 3.491(8) ? . 4_554 F(8) C(30) 3.468(8) ? . 4_554 F(9) C(3) 3.582(10) ? . 2_545 F(9) C(10) 3.453(9) ? . 3_564 F(9) C(24) 3.223(10) ? . 4_554 F(9) C(25) 3.313(10) ? . 4_554 F(10) C(2) 3.290(9) ? . 2_545 F(10) C(3) 3.431(10) ? . 2_545 F(10) C(29) 3.269(10) ? . 4_554 F(10) C(30) 3.130(9) ? . 4_554 F(11) C(4) 3.237(10) ? . 1_545 F(11) C(17) 3.152(11) ? . 1_545 F(11) C(18) 3.599(11) ? . 1_545 F(11) C(23) 3.416(10) ? . 3_554 F(12) C(9) 3.520(10) ? . 3_564 F(12) C(10) 3.540(11) ? . 3_564 F(12) C(33) 3.446(13) ? . 5_555 F(12) C(34) 2.987(15) ? . 5_555 N(1) F(4) 3.565(7) ? . 2_555 N(3) S(1) 3.353(5) ? . 7_555 N(4) S(2) 3.321(5) ? . 7_555 N(5) F(1) 3.179(7) ? . . N(7) F(5) 3.547(6) ? . . N(7) F(5) 3.547(6) ? . 7_555 N(7) C(19) 3.289(9) ? . 1_545 N(7) C(19) 3.289(9) ? . 7_545 N(7) C(20) 3.472(11) ? . 1_545 N(7) C(20) 3.472(11) ? . 7_545 N(7) C(33) 3.591(10) ? . . N(7) C(33) 3.591(10) ? . 7_555 N(7) C(34) 3.230(15) ? . . N(7) C(34) 3.230(15) ? . 7_555 N(8) C(17) 3.586(12) ? . 5_565 N(8) C(22) 3.519(11) ? . 7_555 N(8) C(27) 3.542(11) ? . 3_564 C(1) F(1) 3.334(8) ? . . C(1) F(3) 3.229(8) ? . . C(1) C(8) 3.378(9) ? . 2_545 C(2) F(3) 3.075(8) ? . . C(2) F(10) 3.290(9) ? . 2_555 C(2) C(7) 3.519(9) ? . 2_545 C(2) C(8) 3.586(10) ? . 2_545 C(3) F(7) 3.573(9) ? . 2_555 C(3) F(9) 3.582(10) ? . 2_555 C(3) F(10) 3.431(10) ? . 2_555 C(4) F(4) 3.500(8) ? . 2_555 C(4) F(11) 3.237(10) ? . 1_565 C(5) F(4) 3.132(7) ? . 2_555 C(6) F(4) 3.221(8) ? . 2_555 C(7) F(7) 3.376(9) ? . 1_565 C(7) C(2) 3.519(9) ? . 2_555 C(8) F(2) 3.040(8) ? . 1_565 C(8) F(4) 3.336(9) ? . 1_565 C(8) F(5) 3.431(8) ? . 1_565 C(8) C(1) 3.378(9) ? . 2_555 C(8) C(2) 3.586(10) ? . 2_555 C(9) F(5) 3.298(8) ? . 1_565 C(9) F(8) 3.321(8) ? . 3_565 C(9) F(12) 3.520(10) ? . 3_565 C(10) F(9) 3.453(9) ? . 3_565 C(10) F(12) 3.540(11) ? . 3_565 C(11) S(1) 3.256(6) ? . 7_555 C(11) F(1) 3.447(8) ? . . C(11) F(6) 3.432(9) ? . . C(12) F(6) 3.199(9) ? . . C(16) S(2) 3.414(6) ? . 7_555 C(17) F(7) 3.531(9) ? . 1_565 C(17) F(11) 3.152(11) ? . 1_565 C(17) N(8) 3.586(12) ? . 5_565 C(18) F(7) 3.074(9) ? . 1_565 C(18) F(11) 3.599(11) ? . 1_565 C(19) F(2) 3.399(8) ? . 1_565 C(19) F(5) 3.592(8) ? . 1_565 C(19) N(7) 3.289(9) ? . 1_565 C(20) N(7) 3.472(11) ? . 1_565 C(21) F(1) 2.992(7) ? . . C(22) F(1) 3.002(8) ? . . C(22) N(8) 3.519(11) ? . 7_555 C(23) F(1) 3.176(8) ? . . C(23) F(11) 3.416(10) ? . 3_555 C(24) F(1) 3.329(8) ? . . C(24) F(9) 3.223(10) ? . 4_555 C(25) F(1) 3.331(8) ? . . C(25) F(8) 3.491(8) ? . 4_555 C(25) F(9) 3.313(10) ? . 4_555 C(27) N(8) 3.542(11) ? . 3_565 C(28) F(2) 3.407(8) ? . 3_565 C(28) F(3) 3.511(8) ? . 3_565 C(28) F(6) 3.255(8) ? . 3_565 C(29) F(2) 3.585(8) ? . 3_565 C(29) F(3) 3.192(8) ? . 3_565 C(29) F(10) 3.269(10) ? . 4_555 C(30) F(8) 3.468(8) ? . 4_555 C(30) F(10) 3.130(9) ? . 4_555 C(31) F(5) 3.366(4) ? . . C(31) F(5) 3.366(4) ? . 7_555 C(31) F(6) 3.362(7) ? . . C(31) F(6) 3.362(7) ? . 7_555 C(32) F(6) 3.185(5) ? . . C(32) F(6) 3.185(5) ? . 7_555 C(33) F(12) 3.446(13) ? . 5_555 C(33) N(7) 3.591(10) ? . . C(34) F(12) 2.987(15) ? . 5_555 C(34) N(7) 3.230(15) ? . . S(1) H(9) 3.3099 ? . 7_555 S(1) H(25) 3.457 ? . . S(1) H(27) 3.314 ? . 7_555 S(2) H(28) 3.3247 ? . 7_565 S(2) H(29) 3.4030 ? . 7_565 P(1) H(1) 3.3915 ? . . P(1) H(6) 3.2328 ? . 1_545 P(1) H(15) 3.4923 ? . 1_545 P(1) H(22) 3.3503 ? . 3_564 P(1) H(25) 3.389 ? . . P(2) H(3) 3.554 ? . 2_545 P(2) H(4) 3.463 ? . 1_545 P(2) H(7) 3.4740 ? . 3_564 P(2) H(24) 3.2942 ? . 4_554 F(1) H(1) 2.412 ? . . F(1) H(9) 2.762 ? . . F(1) H(17) 3.443 ? . . F(1) H(25) 2.814 ? . . F(1) H(26) 3.340 ? . 7_555 F(1) H(27) 3.394 ? . 7_555 F(2) H(6) 2.393 ? . 1_545 F(2) H(14) 3.384 ? . 1_545 F(2) H(15) 2.781 ? . 1_545 F(2) H(22) 2.700 ? . 3_564 F(2) H(23) 3.065 ? . 3_564 F(3) H(1) 2.689 ? . . F(3) H(2) 2.383 ? . . F(3) H(4) 3.237 ? . 2_545 F(3) H(5) 3.312 ? . 2_545 F(3) H(10) 3.285 ? . . F(3) H(22) 3.126 ? . 3_564 F(3) H(23) 2.479 ? . 3_564 F(4) H(6) 2.565 ? . 1_545 F(4) H(7) 3.165 ? . 1_545 F(5) H(6) 3.119 ? . 1_545 F(5) H(7) 2.877 ? . 1_545 F(5) H(15) 2.745 ? . 1_545 F(5) H(25) 3.026 ? . . F(5) H(26) 3.508 ? . 7_555 F(5) H(27) 3.498 ? . 7_555 F(5) H(30) 2.931 ? . 7_555 F(6) H(9) 2.954 ? . . F(6) H(10) 2.503 ? . . F(6) H(15) 3.132 ? . 1_545 F(6) H(22) 2.447 ? . 3_564 F(6) H(23) 3.593 ? . 3_564 F(6) H(25) 2.541 ? . . F(6) H(26) 2.461 ? . 7_555 F(6) H(27) 3.304 ? . . F(6) H(27) 3.423 ? . 7_555 F(7) H(2) 3.596 ? . 2_545 F(7) H(3) 3.156 ? . 2_545 F(7) H(4) 3.371 ? . 1_545 F(7) H(5) 2.639 ? . 1_545 F(7) H(13) 3.490 ? . 1_545 F(7) H(14) 2.635 ? . 1_545 F(8) H(7) 2.511 ? . 3_564 F(8) H(18) 3.170 ? . 3_554 F(8) H(19) 3.170 ? . 3_554 F(8) H(20) 2.704 ? . 4_554 F(8) H(24) 2.529 ? . 4_554 F(9) H(3) 2.717 ? . 2_545 F(9) H(7) 3.260 ? . 3_564 F(9) H(8) 2.905 ? . 3_564 F(9) H(19) 2.717 ? . 4_554 F(9) H(20) 2.848 ? . 4_554 F(9) H(24) 3.583 ? . 4_554 F(10) H(2) 2.636 ? . 2_545 F(10) H(3) 2.921 ? . 2_545 F(10) H(4) 2.787 ? . 1_545 F(10) H(5) 3.004 ? . 1_545 F(10) H(23) 2.766 ? . 4_554 F(10) H(24) 2.443 ? . 4_554 F(11) H(3) 3.477 ? . 1_545 F(11) H(4) 2.609 ? . 1_545 F(11) H(5) 3.454 ? . 1_545 F(11) H(13) 2.663 ? . 1_545 F(11) H(14) 3.473 ? . 1_545 F(11) H(18) 2.601 ? . 3_554 F(11) H(19) 3.437 ? . 3_554 F(12) H(7) 2.874 ? . 3_564 F(12) H(8) 2.889 ? . 3_564 F(12) H(13) 3.302 ? . 1_545 F(12) H(14) 3.166 ? . 1_545 F(12) H(18) 3.355 ? . 3_554 F(12) H(29) 2.580 ? . 5_555 F(12) H(30) 2.693 ? . 5_555 N(1) H(6) 3.151 ? . 2_545 N(7) H(15) 2.774 ? . 1_545 N(7) H(15) 2.774 ? . 7_545 N(7) H(16) 3.100 ? . 1_545 N(7) H(16) 3.100 ? . 7_545 N(7) H(28) 2.595 ? . . N(7) H(28) 2.595 ? . 7_555 N(7) H(30) 3.2093 ? . . N(7) H(30) 3.2093 ? . 7_555 N(8) H(12) 2.887 ? . 5_565 N(8) H(13) 2.825 ? . 5_565 N(8) H(17) 2.732 ? . 7_555 N(8) H(18) 3.281 ? . 7_555 N(8) H(21) 2.773 ? . 3_564 N(8) H(22) 3.484 ? . 3_564 N(8) H(26) 3.543 ? . 7_555 N(8) H(27) 3.367 ? . . C(1) H(5) 3.455 ? . 2_545 C(1) H(6) 2.967 ? . 2_545 C(2) H(5) 2.994 ? . 2_545 C(2) H(6) 3.119 ? . 2_545 C(3) H(6) 3.431 ? . 2_545 C(4) H(6) 3.593 ? . 2_545 C(5) H(6) 3.470 ? . 2_545 C(7) H(1) 3.576 ? . 2_555 C(7) H(2) 3.374 ? . 2_555 C(8) H(1) 3.463 ? . 2_555 C(8) H(20) 3.390 ? . 2_555 C(9) H(20) 2.956 ? . 2_555 C(9) H(30) 3.340 ? . 7_565 C(10) H(20) 3.479 ? . 2_555 C(10) H(30) 3.516 ? . 7_565 C(11) H(25) 3.416 ? . . C(11) H(26) 3.207 ? . 7_555 C(12) H(26) 3.465 ? . 7_555 C(18) H(28) 3.367 ? . 1_565 C(19) H(28) 3.038 ? . 1_565 C(20) H(28) 3.466 ? . 1_565 C(21) H(11) 3.567 ? . 3_565 C(21) H(27) 3.578 ? . 7_555 C(22) H(11) 3.264 ? . 3_565 C(22) H(12) 3.212 ? . 3_565 C(22) H(25) 3.383 ? . . C(22) H(27) 3.124 ? . 7_555 C(23) H(12) 3.184 ? . 3_565 C(24) H(3) 3.573 ? . 3_565 C(26) H(29) 3.411 ? . 7_565 C(27) H(10) 3.559 ? . 3_565 C(27) H(29) 3.093 ? . 7_565 C(28) H(10) 3.021 ? . 3_565 C(28) H(14) 3.548 ? . 3_575 C(29) H(10) 3.535 ? . 3_565 C(31) H(15) 3.293 ? . 1_545 C(31) H(15) 3.293 ? . 7_545 C(31) H(28) 3.230 ? . . C(31) H(28) 3.230 ? . 7_555 C(31) H(30) 3.561 ? . . C(31) H(30) 3.561 ? . 7_555 C(32) H(9) 3.233 ? . . C(32) H(9) 3.233 ? . 7_555 C(32) H(17) 3.515 ? . . C(32) H(17) 3.515 ? . 7_555 C(33) H(13) 3.086 ? . 5_565 C(33) H(17) 3.346 ? . 7_555 C(33) H(18) 3.412 ? . 7_555 C(33) H(21) 3.475 ? . 3_564 C(33) H(27) 3.566 ? . . C(34) H(16) 3.295 ? . 7_545 H(1) P(1) 3.3915 ? . . H(1) F(1) 2.412 ? . . H(1) F(3) 2.689 ? . . H(1) C(7) 3.576 ? . 2_545 H(1) C(8) 3.463 ? . 2_545 H(1) H(5) 3.508 ? . 2_545 H(1) H(6) 3.301 ? . 2_545 H(2) F(3) 2.383 ? . . H(2) F(7) 3.596 ? . 2_555 H(2) F(10) 2.636 ? . 2_555 H(2) C(7) 3.374 ? . 2_545 H(2) H(5) 2.706 ? . 2_545 H(2) H(6) 3.528 ? . 2_545 H(2) H(23) 3.086 ? . 3_564 H(3) P(2) 3.554 ? . 2_555 H(3) F(7) 3.156 ? . 2_555 H(3) F(9) 2.717 ? . 2_555 H(3) F(10) 2.921 ? . 2_555 H(3) F(11) 3.477 ? . 1_565 H(3) C(24) 3.573 ? . 3_564 H(3) H(19) 3.213 ? . 3_564 H(3) H(23) 3.592 ? . 4_564 H(4) P(2) 3.463 ? . 1_565 H(4) F(3) 3.237 ? . 2_555 H(4) F(7) 3.371 ? . 1_565 H(4) F(10) 2.787 ? . 1_565 H(4) F(11) 2.609 ? . 1_565 H(4) H(23) 3.052 ? . 4_564 H(5) F(3) 3.312 ? . 2_555 H(5) F(7) 2.639 ? . 1_565 H(5) F(10) 3.004 ? . 1_565 H(5) F(11) 3.454 ? . 1_565 H(5) C(1) 3.455 ? . 2_555 H(5) C(2) 2.994 ? . 2_555 H(5) H(1) 3.508 ? . 2_555 H(5) H(2) 2.706 ? . 2_555 H(6) P(1) 3.2328 ? . 1_565 H(6) F(2) 2.393 ? . 1_565 H(6) F(4) 2.565 ? . 1_565 H(6) F(5) 3.119 ? . 1_565 H(6) N(1) 3.151 ? . 2_555 H(6) C(1) 2.967 ? . 2_555 H(6) C(2) 3.119 ? . 2_555 H(6) C(3) 3.431 ? . 2_555 H(6) C(4) 3.593 ? . 2_555 H(6) C(5) 3.470 ? . 2_555 H(6) H(1) 3.301 ? . 2_555 H(6) H(2) 3.528 ? . 2_555 H(6) H(20) 3.570 ? . 2_555 H(7) P(2) 3.4740 ? . 3_565 H(7) F(4) 3.165 ? . 1_565 H(7) F(5) 2.877 ? . 1_565 H(7) F(8) 2.511 ? . 3_565 H(7) F(9) 3.260 ? . 3_565 H(7) F(12) 2.874 ? . 3_565 H(7) H(20) 2.844 ? . 2_555 H(7) H(30) 2.920 ? . 7_565 H(8) F(9) 2.905 ? . 3_565 H(8) F(12) 2.889 ? . 3_565 H(8) H(19) 3.592 ? . 2_555 H(8) H(29) 3.348 ? . 7_565 H(8) H(30) 3.224 ? . 7_565 H(9) S(1) 3.3099 ? . 7_555 H(9) F(1) 2.762 ? . . H(9) F(6) 2.954 ? . . H(9) C(32) 3.233 ? . . H(9) H(25) 2.556 ? . . H(9) H(26) 2.515 ? . 7_555 H(9) H(27) 3.101 ? . . H(9) H(27) 3.167 ? . 7_555 H(10) F(3) 3.285 ? . . H(10) F(6) 2.503 ? . . H(10) C(27) 3.559 ? . 3_564 H(10) C(28) 3.021 ? . 3_564 H(10) C(29) 3.535 ? . 3_564 H(10) H(22) 2.816 ? . 3_564 H(10) H(26) 3.065 ? . 7_555 H(10) H(27) 3.571 ? . . H(11) C(21) 3.567 ? . 3_564 H(11) C(22) 3.264 ? . 3_564 H(11) H(17) 3.238 ? . 3_564 H(12) N(8) 2.887 ? . 5_565 H(12) C(22) 3.212 ? . 3_564 H(12) C(23) 3.184 ? . 3_564 H(12) H(17) 2.919 ? . 3_564 H(12) H(18) 2.869 ? . 3_564 H(13) F(7) 3.490 ? . 1_565 H(13) F(11) 2.663 ? . 1_565 H(13) F(12) 3.302 ? . 1_565 H(13) N(8) 2.825 ? . 5_565 H(13) C(33) 3.086 ? . 5_565 H(13) H(18) 3.273 ? . 3_564 H(14) F(2) 3.384 ? . 1_565 H(14) F(7) 2.635 ? . 1_565 H(14) F(11) 3.473 ? . 1_565 H(14) F(12) 3.166 ? . 1_565 H(14) C(28) 3.548 ? . 3_574 H(14) H(22) 3.001 ? . 3_574 H(14) H(29) 3.403 ? . 5_565 H(15) P(1) 3.4923 ? . 1_565 H(15) F(2) 2.781 ? . 1_565 H(15) F(5) 2.745 ? . 1_565 H(15) F(6) 3.132 ? . 1_565 H(15) N(7) 2.774 ? . 1_565 H(15) C(31) 3.293 ? . 1_565 H(15) H(28) 3.060 ? . 1_565 H(16) N(7) 3.100 ? . 1_565 H(16) C(34) 3.295 ? . 7_565 H(16) H(28) 2.803 ? . 7_565 H(16) H(30) 2.999 ? . 7_565 H(17) F(1) 3.443 ? . . H(17) N(8) 2.732 ? . 7_555 H(17) C(32) 3.515 ? . . H(17) C(33) 3.346 ? . 7_555 H(17) H(11) 3.238 ? . 3_565 H(17) H(12) 2.919 ? . 3_565 H(17) H(25) 3.026 ? . . H(17) H(26) 3.140 ? . . H(17) H(27) 2.538 ? . 7_555 H(18) F(8) 3.170 ? . 3_555 H(18) F(11) 2.601 ? . 3_555 H(18) F(12) 3.355 ? . 3_555 H(18) N(8) 3.281 ? . 7_555 H(18) C(33) 3.412 ? . 7_555 H(18) H(12) 2.869 ? . 3_565 H(18) H(13) 3.273 ? . 3_565 H(19) F(8) 3.170 ? . 3_555 H(19) F(9) 2.717 ? . 4_555 H(19) F(11) 3.437 ? . 3_555 H(19) H(3) 3.213 ? . 3_565 H(19) H(8) 3.592 ? . 2_545 H(20) F(8) 2.704 ? . 4_555 H(20) F(9) 2.848 ? . 4_555 H(20) C(8) 3.390 ? . 2_545 H(20) C(9) 2.956 ? . 2_545 H(20) C(10) 3.479 ? . 2_545 H(20) H(6) 3.570 ? . 2_545 H(20) H(7) 2.844 ? . 2_545 H(21) N(8) 2.773 ? . 3_565 H(21) C(33) 3.475 ? . 3_565 H(21) H(29) 2.855 ? . 7_565 H(22) P(1) 3.3503 ? . 3_565 H(22) F(2) 2.700 ? . 3_565 H(22) F(3) 3.126 ? . 3_565 H(22) F(6) 2.447 ? . 3_565 H(22) N(8) 3.484 ? . 3_565 H(22) H(10) 2.816 ? . 3_565 H(22) H(14) 3.001 ? . 3_575 H(23) F(2) 3.065 ? . 3_565 H(23) F(3) 2.479 ? . 3_565 H(23) F(6) 3.593 ? . 3_565 H(23) F(10) 2.766 ? . 4_555 H(23) H(2) 3.086 ? . 3_565 H(23) H(3) 3.592 ? . 4_565 H(23) H(4) 3.052 ? . 4_565 H(24) P(2) 3.2942 ? . 4_555 H(24) F(8) 2.529 ? . 4_555 H(24) F(9) 3.583 ? . 4_555 H(24) F(10) 2.443 ? . 4_555 H(25) S(1) 3.457 ? . . H(25) P(1) 3.389 ? . . H(25) F(1) 2.814 ? . . H(25) F(5) 3.026 ? . . H(25) F(6) 2.541 ? . . H(25) C(11) 3.416 ? . . H(25) C(22) 3.383 ? . . H(25) H(9) 2.556 ? . . H(25) H(17) 3.026 ? . . H(26) F(1) 3.340 ? . 7_555 H(26) F(5) 3.508 ? . 7_555 H(26) F(6) 2.461 ? . 7_555 H(26) N(8) 3.543 ? . 7_555 H(26) C(11) 3.207 ? . 7_555 H(26) C(12) 3.465 ? . 7_555 H(26) H(9) 2.515 ? . 7_555 H(26) H(10) 3.065 ? . 7_555 H(26) H(17) 3.140 ? . . H(27) S(1) 3.314 ? . 7_555 H(27) F(1) 3.394 ? . 7_555 H(27) F(5) 3.498 ? . 7_555 H(27) F(6) 3.304 ? . . H(27) F(6) 3.423 ? . 7_555 H(27) N(8) 3.367 ? . . H(27) C(21) 3.578 ? . 7_555 H(27) C(22) 3.124 ? . 7_555 H(27) C(33) 3.566 ? . . H(27) H(9) 3.101 ? . . H(27) H(9) 3.167 ? . 7_555 H(27) H(10) 3.571 ? . . H(27) H(17) 2.538 ? . 7_555 H(28) S(2) 3.3247 ? . 7_545 H(28) N(7) 2.595 ? . . H(28) C(18) 3.367 ? . 1_545 H(28) C(19) 3.038 ? . 1_545 H(28) C(20) 3.466 ? . 1_545 H(28) C(31) 3.230 ? . . H(28) H(15) 3.060 ? . 1_545 H(28) H(16) 2.803 ? . 7_545 H(29) S(2) 3.4030 ? . 7_545 H(29) F(12) 2.580 ? . 5_555 H(29) C(26) 3.411 ? . 7_545 H(29) C(27) 3.093 ? . 7_545 H(29) H(8) 3.348 ? . 7_545 H(29) H(14) 3.403 ? . 5_565 H(29) H(21) 2.855 ? . 7_545 H(30) F(5) 2.931 ? . 7_555 H(30) F(12) 2.693 ? . 5_555 H(30) N(7) 3.2093 ? . . H(30) C(9) 3.340 ? . 7_545 H(30) C(10) 3.516 ? . 7_545 H(30) C(31) 3.561 ? . . data__syn-[AuPt] _database_code_depnum_ccdc_archive 'CCDC 917079' #TrackingRef 'Ohba[MPt]3MKr2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C34 H30 Au F18 N8 P3 Pt S2 ' _chemical_formula_moiety 'C34 H30 Au F18 N8 P3 Pt S2 ' _chemical_formula_weight 1441.73 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,+Y,1/2-Z 3 -X,-Y,-Z 4 +X,-Y,1/2+Z 5 1/2+X,1/2+Y,+Z 6 1/2-X,1/2+Y,1/2-Z 7 1/2-X,1/2-Y,-Z 8 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 22.673(3) _cell_length_b 13.0501(19) _cell_length_c 30.037(5) _cell_angle_alpha 90.0000 _cell_angle_beta 100.1920(5) _cell_angle_gamma 90.0000 _cell_volume 8747(2) _cell_formula_units_Z 8 _cell_measurement_reflns_used 10655 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 150.1 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.27 _exptl_crystal_density_diffrn 2.189 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5488.00 _exptl_absorpt_coefficient_mu 6.866 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.106 _exptl_absorpt_correction_T_max 0.253 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 150 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 31397 _diffrn_reflns_av_R_equivalents 0.066 _diffrn_reflns_av_sigmaI/netI 0.0806 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.984 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 38 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9845 _reflns_number_gt 8585 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0504 _refine_ls_wR_factor_ref 0.1169 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 9845 _refine_ls_number_parameters 608 _refine_ls_goodness_of_fit_ref 1.165 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.96 _refine_diff_density_min -2.00 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Au Au -2.013 8.802 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Au(1) Au 0.775069(10) 0.13193(2) 0.165917(9) 0.03024(8) Uani 1.00 1 d . . . Pt(1) Pt 0.717551(11) 0.18578(2) 0.073755(9) 0.03135(8) Uani 1.00 1 d . . . S(1) S 0.80167(8) 0.11069(15) 0.05517(7) 0.0379(4) Uani 1.00 1 d . . . S(2) S 0.68089(7) 0.02158(14) 0.08001(7) 0.0382(4) Uani 1.00 1 d . . . P(1) P 0.85727(8) 0.22033(15) 0.31692(8) 0.0440(5) Uani 1.00 1 d . . . P(2) P 0.94103(10) 0.52244(19) 0.13550(10) 0.0557(6) Uani 1.00 1 d . . . P(3) P 1.0000 0.0000 0.0000 0.0408(7) Uani 1.00 2 d S . . P(4) P 1.0000 -0.07152(19) 0.2500 0.0339(6) Uani 1.00 2 d S . . F(1) F 0.9021(2) 0.2793(3) 0.2912(2) 0.0744(17) Uani 1.00 1 d . . . F(2) F 0.8358(2) 0.1535(4) 0.27240(19) 0.0730(16) Uani 1.00 1 d . . . F(3) F 0.8057(2) 0.2997(3) 0.2989(2) 0.0768(18) Uani 1.00 1 d . . . F(4) F 0.8775(2) 0.2894(4) 0.3593(2) 0.0827(18) Uani 1.00 1 d . . . F(5) F 0.81165(19) 0.1593(3) 0.34267(17) 0.0561(12) Uani 1.00 1 d . . . F(6) F 0.9077(2) 0.1383(3) 0.3342(2) 0.0674(15) Uani 1.00 1 d . . . F(7) F 0.9100(2) 0.4216(3) 0.1129(2) 0.0821(18) Uani 1.00 1 d . . . F(8) F 0.8774(2) 0.5745(4) 0.1307(2) 0.0807(17) Uani 1.00 1 d . . . F(9) F 0.9469(2) 0.5644(5) 0.0872(2) 0.107(2) Uani 1.00 1 d . . . F(10) F 1.0038(2) 0.4678(6) 0.1404(2) 0.130(3) Uani 1.00 1 d . . . F(11) F 0.9339(2) 0.4792(4) 0.1836(2) 0.0770(16) Uani 1.00 1 d . . . F(12) F 0.9700(3) 0.6217(5) 0.1601(2) 0.133(3) Uani 1.00 1 d . . . F(13) F 0.9956(2) 0.0111(4) 0.05202(19) 0.0791(16) Uani 1.00 1 d . . . F(14) F 1.0678(2) 0.0306(5) 0.0101(2) 0.103(2) Uani 1.00 1 d . . . F(15) F 0.9799(2) 0.1159(3) -0.0091(2) 0.0818(18) Uani 1.00 1 d . . . F(16) F 0.97183(18) -0.0706(4) 0.19733(17) 0.0677(14) Uani 1.00 1 d . . . F(17) F 1.06640(16) -0.0724(3) 0.23851(16) 0.0512(12) Uani 1.00 1 d . . . F(18) F 1.0000 0.0493(5) 0.2500 0.0574(18) Uani 0.99 2 d SP . . F(19) F 1.0000 -0.1934(7) 0.2500 0.090(2) Uani 1.00 2 d SP . . N(1) N 0.7677(2) 0.2782(4) 0.18586(19) 0.0316(12) Uani 1.00 1 d . . . N(2) N 0.6996(2) 0.1185(4) 0.1928(2) 0.0305(12) Uani 1.00 1 d . . . N(3) N 0.7424(2) 0.3378(4) 0.0636(2) 0.0317(12) Uani 1.00 1 d . . . N(4) N 0.6448(2) 0.2654(4) 0.0916(2) 0.0339(13) Uani 1.00 1 d . . . N(5) N 0.8533(2) 0.1537(4) 0.1433(2) 0.0303(12) Uani 1.00 1 d . . . N(6) N 0.7784(2) -0.0158(4) 0.1453(2) 0.0294(12) Uani 1.00 1 d . . . N(7) N 0.5845(3) 0.1439(6) 0.0023(2) 0.061(2) Uani 1.00 1 d . . . N(8) N 0.1685(4) 0.2446(7) -0.0026(3) 0.098(3) Uani 1.00 1 d . . . C(1) C 0.8028(3) 0.3556(5) 0.1774(2) 0.0417(17) Uani 1.00 1 d . . . C(2) C 0.7923(3) 0.4545(6) 0.1902(3) 0.050(2) Uani 1.00 1 d . . . C(3) C 0.7432(3) 0.4737(5) 0.2098(2) 0.0428(18) Uani 1.00 1 d . . . C(4) C 0.7056(3) 0.3967(5) 0.2175(2) 0.0446(18) Uani 1.00 1 d . . . C(5) C 0.7185(2) 0.2972(5) 0.2052(2) 0.0336(15) Uani 1.00 1 d . . . C(6) C 0.6823(2) 0.2056(5) 0.2105(2) 0.0349(15) Uani 1.00 1 d . . . C(7) C 0.6313(3) 0.2075(5) 0.2302(2) 0.0410(18) Uani 1.00 1 d . . . C(8) C 0.5991(3) 0.1204(6) 0.2318(2) 0.0459(19) Uani 1.00 1 d . . . C(9) C 0.6168(2) 0.0317(5) 0.2137(2) 0.0440(18) Uani 1.00 1 d . . . C(10) C 0.6684(2) 0.0346(5) 0.1946(2) 0.0393(17) Uani 1.00 1 d . . . C(11) C 0.7913(2) 0.3688(5) 0.0477(2) 0.0379(16) Uani 1.00 1 d . . . C(12) C 0.8002(3) 0.4698(5) 0.0381(2) 0.0410(17) Uani 1.00 1 d . . . C(13) C 0.7575(3) 0.5410(5) 0.0445(2) 0.0430(18) Uani 1.00 1 d . . . C(14) C 0.7087(3) 0.5105(5) 0.0624(2) 0.0390(17) Uani 1.00 1 d . . . C(15) C 0.7012(2) 0.4082(5) 0.0724(2) 0.0323(14) Uani 1.00 1 d . . . C(16) C 0.6510(2) 0.3677(5) 0.0917(2) 0.0342(15) Uani 1.00 1 d . . . C(17) C 0.6120(2) 0.4311(5) 0.1101(2) 0.0386(16) Uani 1.00 1 d . . . C(18) C 0.5665(3) 0.3871(6) 0.1278(2) 0.050(2) Uani 1.00 1 d . . . C(19) C 0.5597(3) 0.2818(6) 0.1267(2) 0.0430(18) Uani 1.00 1 d . . . C(20) C 0.5991(2) 0.2219(5) 0.1081(2) 0.0399(17) Uani 1.00 1 d . . . C(21) C 0.8604(2) 0.1480(5) 0.0990(2) 0.0315(14) Uani 1.00 1 d . . . C(22) C 0.9149(3) 0.1646(5) 0.0868(2) 0.0404(17) Uani 1.00 1 d . . . C(23) C 0.9643(3) 0.1852(6) 0.1201(2) 0.0453(19) Uani 1.00 1 d . . . C(24) C 0.9584(3) 0.1907(5) 0.1644(3) 0.0424(18) Uani 1.00 1 d . . . C(25) C 0.9022(2) 0.1741(5) 0.1750(2) 0.0379(16) Uani 1.00 1 d . . . C(26) C 0.7391(2) -0.0534(5) 0.1094(2) 0.0343(15) Uani 1.00 1 d . . . C(27) C 0.7418(3) -0.1571(5) 0.0968(2) 0.0380(16) Uani 1.00 1 d . . . C(28) C 0.7873(3) -0.2168(5) 0.1199(2) 0.0456(19) Uani 1.00 1 d . . . C(29) C 0.8276(3) -0.1779(5) 0.1546(3) 0.0453(19) Uani 1.00 1 d . . . C(30) C 0.8228(2) -0.0764(5) 0.1668(2) 0.0345(15) Uani 1.00 1 d . . . C(31) C 0.5364(3) 0.1401(6) -0.0151(3) 0.048(2) Uani 1.00 1 d . . . C(32) C 0.4736(3) 0.1344(7) -0.0372(4) 0.081(3) Uani 1.00 1 d . . . C(33) C 0.1341(4) 0.2198(7) -0.0298(3) 0.062(2) Uani 1.00 1 d . . . C(34) C 0.0878(4) 0.1887(9) -0.0672(4) 0.095(3) Uani 1.00 1 d . . . H(1) H 0.8355 0.3422 0.1623 0.050 Uiso 1.00 1 c R . . H(2) H 0.8186 0.5085 0.1855 0.059 Uiso 1.00 1 c R . . H(3) H 0.7352 0.5419 0.2182 0.051 Uiso 1.00 1 c R . . H(4) H 0.6714 0.4105 0.2308 0.054 Uiso 1.00 1 c R . . H(5) H 0.6190 0.2695 0.2424 0.049 Uiso 1.00 1 c R . . H(6) H 0.5643 0.1210 0.2453 0.055 Uiso 1.00 1 c R . . H(7) H 0.5947 -0.0299 0.2142 0.053 Uiso 1.00 1 c R . . H(8) H 0.6815 -0.0267 0.1823 0.047 Uiso 1.00 1 c R . . H(12) H 0.6800 0.5597 0.0679 0.047 Uiso 1.00 1 c R . . H(11) H 0.7619 0.6107 0.0365 0.052 Uiso 1.00 1 c R . . H(10) H 0.8352 0.4904 0.0273 0.049 Uiso 1.00 1 c R . . H(9) H 0.8204 0.3195 0.0430 0.046 Uiso 1.00 1 c R . . H(13) H 0.6170 0.5034 0.1104 0.046 Uiso 1.00 1 c R . . H(14) H 0.5396 0.4288 0.1407 0.060 Uiso 1.00 1 c R . . H(15) H 0.5281 0.2509 0.1389 0.052 Uiso 1.00 1 c R . . H(16) H 0.5941 0.1496 0.1068 0.048 Uiso 1.00 1 c R . . H(17) H 0.9189 0.1622 0.0558 0.049 Uiso 1.00 1 c R . . H(18) H 1.0025 0.1955 0.1119 0.054 Uiso 1.00 1 c R . . H(19) H 0.9918 0.2055 0.1874 0.051 Uiso 1.00 1 c R . . H(20) H 0.8977 0.1772 0.2058 0.045 Uiso 1.00 1 c R . . H(21) H 0.7131 -0.1850 0.0730 0.046 Uiso 1.00 1 c R . . H(22) H 0.7904 -0.2865 0.1115 0.055 Uiso 1.00 1 c R . . H(23) H 0.8588 -0.2197 0.1703 0.054 Uiso 1.00 1 c R . . H(24) H 0.8513 -0.0488 0.1907 0.041 Uiso 1.00 1 c R . . H(25) H 0.4487 0.1726 -0.0193 0.097 Uiso 1.00 1 c R . . H(26) H 0.4608 0.0625 -0.0394 0.097 Uiso 1.00 1 c R . . H(27) H 0.4691 0.1641 -0.0676 0.097 Uiso 1.00 1 c R . . H(28) H 0.1020 0.1301 -0.0828 0.114 Uiso 1.00 1 c R . . H(29) H 0.0785 0.2458 -0.0885 0.114 Uiso 1.00 1 c R . . H(30) H 0.0516 0.1691 -0.0556 0.114 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au(1) 0.02777(14) 0.03488(16) 0.02645(18) 0.00447(10) 0.00038(12) -0.00415(11) Pt(1) 0.02943(14) 0.03670(17) 0.02580(17) 0.00559(11) -0.00096(12) -0.00222(11) S(1) 0.0365(8) 0.0465(10) 0.0295(10) 0.0110(8) 0.0031(7) -0.0068(8) S(2) 0.0356(8) 0.0384(9) 0.0364(11) 0.0017(7) -0.0056(7) -0.0030(8) P(1) 0.0368(9) 0.0383(10) 0.0531(15) -0.0045(8) -0.0026(9) 0.0055(9) P(2) 0.0468(11) 0.0625(14) 0.0546(17) -0.0095(10) 0.0004(10) -0.0104(12) P(3) 0.0396(13) 0.0442(15) 0.0381(17) 0.0078(11) 0.0054(11) 0.0028(17) P(4) 0.0260(10) 0.0337(13) 0.0429(16) 0.0000 0.0088(10) 0.0000 F(1) 0.053(2) 0.065(3) 0.106(5) -0.018(2) 0.015(3) 0.023(3) F(2) 0.071(3) 0.095(4) 0.055(3) -0.035(3) 0.017(2) -0.023(3) F(3) 0.048(2) 0.066(3) 0.111(5) 0.008(2) -0.002(2) 0.024(3) F(4) 0.082(3) 0.079(3) 0.080(5) -0.022(3) -0.004(3) -0.026(3) F(5) 0.059(2) 0.056(2) 0.056(3) -0.011(2) 0.018(2) -0.002(2) F(6) 0.055(2) 0.061(3) 0.084(4) 0.013(2) 0.008(2) 0.025(2) F(7) 0.100(4) 0.054(3) 0.076(4) 0.007(2) -0.030(3) -0.015(2) F(8) 0.083(3) 0.071(3) 0.089(5) 0.035(3) 0.016(3) 0.007(3) F(9) 0.117(4) 0.139(6) 0.070(5) -0.022(4) 0.035(4) 0.012(4) F(10) 0.041(2) 0.257(9) 0.090(6) 0.031(4) 0.002(3) -0.017(5) F(11) 0.095(3) 0.072(3) 0.061(4) 0.012(3) 0.004(3) 0.002(3) F(12) 0.172(6) 0.113(5) 0.107(7) -0.094(5) 0.004(5) -0.030(4) F(13) 0.097(3) 0.094(4) 0.045(3) 0.043(3) 0.011(3) 0.002(3) F(14) 0.052(3) 0.160(6) 0.089(5) -0.032(3) -0.006(3) 0.043(4) F(15) 0.122(4) 0.051(2) 0.079(4) 0.028(3) 0.033(3) 0.009(2) F(16) 0.047(2) 0.111(4) 0.045(3) -0.004(2) 0.006(2) -0.017(3) F(17) 0.0308(19) 0.064(2) 0.061(3) 0.004(2) 0.013(2) -0.001(2) F(18) 0.06(14) 0.0350 0.0786 0.0000 0.0126 0.0000 F(19) 0.07(19) 0.0297 0.1774 0.0000 0.0500 0.0000 N(1) 0.034(2) 0.037(3) 0.019(3) 0.006(2) -0.007(2) -0.000(2) N(2) 0.025(2) 0.036(3) 0.028(3) 0.004(2) -0.000(2) 0.000(2) N(3) 0.035(2) 0.032(2) 0.026(3) -0.000(2) -0.001(2) -0.002(2) N(4) 0.029(2) 0.040(3) 0.029(3) 0.009(2) -0.004(2) 0.000(2) N(5) 0.024(2) 0.043(3) 0.021(3) 0.009(2) -0.002(2) -0.003(2) N(6) 0.029(2) 0.032(2) 0.028(3) 0.008(2) 0.005(2) -0.005(2) N(7) 0.054(4) 0.083(5) 0.041(4) 0.021(3) -0.001(3) -0.004(4) N(8) 0.079(6) 0.105(7) 0.102(10) -0.018(5) -0.005(5) -0.028(6) C(1) 0.048(4) 0.038(4) 0.037(4) -0.004(3) 0.004(3) -0.002(3) C(2) 0.053(4) 0.045(4) 0.046(5) 0.000(3) -0.003(3) 0.001(4) C(3) 0.052(4) 0.027(3) 0.044(5) 0.012(3) -0.007(3) -0.006(3) C(4) 0.048(4) 0.049(4) 0.033(4) 0.014(3) -0.003(3) -0.010(3) C(5) 0.032(3) 0.037(3) 0.029(4) 0.008(2) -0.002(2) -0.005(3) C(6) 0.034(3) 0.045(4) 0.023(3) 0.013(3) -0.002(2) -0.002(3) C(7) 0.039(3) 0.047(4) 0.037(4) 0.016(3) 0.007(3) -0.003(3) C(8) 0.030(3) 0.063(5) 0.044(5) 0.006(3) 0.004(3) 0.005(4) C(9) 0.033(3) 0.049(4) 0.047(5) -0.005(3) -0.000(3) 0.003(3) C(10) 0.034(3) 0.045(4) 0.037(4) 0.005(3) 0.004(3) -0.001(3) C(11) 0.033(3) 0.050(4) 0.027(4) 0.005(3) -0.004(2) -0.004(3) C(12) 0.033(3) 0.054(4) 0.035(4) -0.010(3) 0.003(3) -0.001(3) C(13) 0.044(4) 0.040(4) 0.041(5) -0.008(3) -0.004(3) -0.005(3) C(14) 0.041(3) 0.028(3) 0.047(5) 0.007(3) 0.007(3) 0.004(3) C(15) 0.035(3) 0.039(3) 0.021(3) 0.008(3) -0.002(2) -0.005(2) C(16) 0.034(3) 0.043(4) 0.023(3) 0.006(3) -0.002(2) -0.002(3) C(17) 0.041(3) 0.040(4) 0.033(4) 0.010(3) 0.002(3) 0.000(3) C(18) 0.041(4) 0.077(6) 0.030(4) 0.025(4) 0.003(3) 0.006(4) C(19) 0.030(3) 0.069(5) 0.028(4) 0.006(3) 0.001(3) 0.017(3) C(20) 0.029(3) 0.049(4) 0.038(4) 0.003(3) -0.003(3) 0.005(3) C(21) 0.028(3) 0.038(3) 0.027(4) 0.013(2) -0.001(2) -0.002(3) C(22) 0.039(3) 0.045(4) 0.039(4) 0.013(3) 0.011(3) 0.008(3) C(23) 0.033(3) 0.058(5) 0.044(5) 0.010(3) 0.006(3) 0.007(4) C(24) 0.033(3) 0.043(4) 0.047(5) -0.001(3) -0.003(3) 0.008(3) C(25) 0.031(3) 0.047(4) 0.032(4) 0.002(3) -0.004(3) -0.002(3) C(26) 0.035(3) 0.035(3) 0.031(4) 0.004(2) 0.003(3) -0.001(3) C(27) 0.038(3) 0.055(4) 0.018(3) 0.015(3) -0.003(2) -0.004(3) C(28) 0.060(4) 0.042(4) 0.038(5) 0.012(3) 0.015(3) -0.005(3) C(29) 0.049(4) 0.041(4) 0.048(5) 0.014(3) 0.013(3) 0.006(3) C(30) 0.036(3) 0.043(3) 0.025(3) 0.008(3) 0.006(2) -0.002(3) C(31) 0.046(4) 0.050(4) 0.048(5) 0.014(3) 0.011(4) 0.001(4) C(32) 0.051(5) 0.082(7) 0.106(10) -0.004(5) 0.006(5) 0.011(6) C(33) 0.066(5) 0.069(6) 0.054(7) -0.020(5) 0.018(5) -0.005(5) C(34) 0.073(6) 0.138(10) 0.068(9) -0.032(6) -0.003(6) 0.021(7) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics 'ORTEP II and Mercury 3.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Au(1) Pt(1) 2.9292(3) yes . . Au(1) N(1) 2.016(5) yes . . Au(1) N(2) 2.024(5) yes . . Au(1) N(5) 2.029(5) yes . . Au(1) N(6) 2.030(5) yes . . Pt(1) S(1) 2.2992(19) yes . . Pt(1) S(2) 2.3180(18) yes . . Pt(1) N(3) 2.099(5) yes . . Pt(1) N(4) 2.097(5) yes . . S(1) C(21) 1.767(6) yes . . S(2) C(26) 1.751(6) yes . . P(1) F(1) 1.582(6) yes . . P(1) F(2) 1.598(5) yes . . P(1) F(3) 1.585(5) yes . . P(1) F(4) 1.562(6) yes . . P(1) F(5) 1.608(5) yes . . P(1) F(6) 1.585(4) yes . . P(2) F(7) 1.587(5) yes . . P(2) F(8) 1.579(5) yes . . P(2) F(9) 1.579(7) yes . . P(2) F(10) 1.576(6) yes . . P(2) F(11) 1.587(6) yes . . P(2) F(12) 1.576(7) yes . . P(3) F(13) 1.590(5) yes . . P(3) F(13) 1.590(5) yes . 3_755 P(3) F(14) 1.566(5) yes . . P(3) F(14) 1.566(5) yes . 3_755 P(3) F(15) 1.589(5) yes . . P(3) F(15) 1.589(5) yes . 3_755 P(4) F(16) 1.598(4) yes . . P(4) F(16) 1.598(4) yes . 2_755 P(4) F(17) 1.603(3) yes . . P(4) F(17) 1.603(3) yes . 2_755 P(4) F(18) 1.576(7) yes . . P(4) F(19) 1.590(9) yes . . N(1) C(1) 1.338(9) yes . . N(1) C(5) 1.370(9) yes . . N(2) C(6) 1.344(9) yes . . N(2) C(10) 1.309(8) yes . . N(3) C(11) 1.346(9) yes . . N(3) C(15) 1.368(8) yes . . N(4) C(16) 1.343(9) yes . . N(4) C(20) 1.350(9) yes . . N(5) C(21) 1.370(9) yes . . N(5) C(25) 1.354(8) yes . . N(6) C(26) 1.364(8) yes . . N(6) C(30) 1.350(8) yes . . N(7) C(31) 1.125(10) yes . . N(8) C(33) 1.074(13) yes . . C(1) C(2) 1.381(11) yes . . C(2) C(3) 1.372(11) yes . . C(3) C(4) 1.363(10) yes . . C(4) C(5) 1.394(10) yes . . C(5) C(6) 1.475(9) yes . . C(6) C(7) 1.387(10) yes . . C(7) C(8) 1.357(10) yes . . C(8) C(9) 1.369(11) yes . . C(9) C(10) 1.393(10) yes . . C(11) C(12) 1.371(10) yes . . C(12) C(13) 1.378(10) yes . . C(13) C(14) 1.372(10) yes . . C(14) C(15) 1.386(9) yes . . C(15) C(16) 1.464(9) yes . . C(16) C(17) 1.393(10) yes . . C(17) C(18) 1.368(11) yes . . C(18) C(19) 1.382(12) yes . . C(19) C(20) 1.378(11) yes . . C(21) C(22) 1.367(10) yes . . C(22) C(23) 1.390(9) yes . . C(23) C(24) 1.364(12) yes . . C(24) C(25) 1.383(10) yes . . C(26) C(27) 1.409(10) yes . . C(27) C(28) 1.378(10) yes . . C(28) C(29) 1.358(10) yes . . C(29) C(30) 1.383(10) yes . . C(31) C(32) 1.463(11) yes . . C(33) C(34) 1.453(14) yes . . C(1) H(1) 0.950 no . . C(2) H(2) 0.950 no . . C(3) H(3) 0.950 no . . C(4) H(4) 0.950 no . . C(7) H(5) 0.950 no . . C(8) H(6) 0.950 no . . C(9) H(7) 0.950 no . . C(10) H(8) 0.950 no . . C(11) H(9) 0.950 no . . C(12) H(10) 0.950 no . . C(13) H(11) 0.950 no . . C(14) H(12) 0.950 no . . C(17) H(13) 0.950 no . . C(18) H(14) 0.950 no . . C(19) H(15) 0.950 no . . C(20) H(16) 0.950 no . . C(22) H(17) 0.950 no . . C(23) H(18) 0.950 no . . C(24) H(19) 0.950 no . . C(25) H(20) 0.950 no . . C(27) H(21) 0.950 no . . C(28) H(22) 0.950 no . . C(29) H(23) 0.950 no . . C(30) H(24) 0.950 no . . C(32) H(25) 0.980 no . . C(32) H(26) 0.980 no . . C(32) H(27) 0.980 no . . C(34) H(28) 0.980 no . . C(34) H(29) 0.980 no . . C(34) H(30) 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Pt(1) Au(1) N(1) 90.42(15) yes . . . Pt(1) Au(1) N(2) 97.53(15) yes . . . Pt(1) Au(1) N(5) 85.38(15) yes . . . Pt(1) Au(1) N(6) 88.54(15) yes . . . N(1) Au(1) N(2) 81.0(2) yes . . . N(1) Au(1) N(5) 95.2(2) yes . . . N(1) Au(1) N(6) 177.5(2) yes . . . N(2) Au(1) N(5) 175.2(2) yes . . . N(2) Au(1) N(6) 96.8(2) yes . . . N(5) Au(1) N(6) 87.1(2) yes . . . Au(1) Pt(1) S(1) 82.96(5) yes . . . Au(1) Pt(1) S(2) 78.91(4) yes . . . Au(1) Pt(1) N(3) 106.12(14) yes . . . Au(1) Pt(1) N(4) 96.68(15) yes . . . S(1) Pt(1) S(2) 87.16(6) yes . . . S(1) Pt(1) N(3) 96.47(16) yes . . . S(1) Pt(1) N(4) 175.34(15) yes . . . S(2) Pt(1) N(3) 174.09(14) yes . . . S(2) Pt(1) N(4) 97.34(15) yes . . . N(3) Pt(1) N(4) 79.2(2) yes . . . Pt(1) S(1) C(21) 104.5(2) yes . . . Pt(1) S(2) C(26) 108.0(2) yes . . . F(1) P(1) F(2) 89.0(3) yes . . . F(1) P(1) F(3) 90.8(2) yes . . . F(1) P(1) F(4) 89.8(3) yes . . . F(1) P(1) F(5) 179.4(3) yes . . . F(1) P(1) F(6) 90.0(2) yes . . . F(2) P(1) F(3) 88.5(2) yes . . . F(2) P(1) F(4) 177.8(3) yes . . . F(2) P(1) F(5) 90.4(2) yes . . . F(2) P(1) F(6) 90.0(2) yes . . . F(3) P(1) F(4) 89.6(3) yes . . . F(3) P(1) F(5) 89.4(2) yes . . . F(3) P(1) F(6) 178.3(2) yes . . . F(4) P(1) F(5) 90.8(3) yes . . . F(4) P(1) F(6) 91.8(2) yes . . . F(5) P(1) F(6) 89.8(2) yes . . . F(7) P(2) F(8) 89.4(3) yes . . . F(7) P(2) F(9) 89.8(3) yes . . . F(7) P(2) F(10) 89.4(3) yes . . . F(7) P(2) F(11) 89.2(3) yes . . . F(7) P(2) F(12) 176.9(4) yes . . . F(8) P(2) F(9) 89.6(3) yes . . . F(8) P(2) F(10) 178.6(4) yes . . . F(8) P(2) F(11) 89.8(3) yes . . . F(8) P(2) F(12) 89.2(3) yes . . . F(9) P(2) F(10) 91.2(3) yes . . . F(9) P(2) F(11) 178.9(3) yes . . . F(9) P(2) F(12) 92.9(4) yes . . . F(10) P(2) F(11) 89.4(3) yes . . . F(10) P(2) F(12) 91.9(4) yes . . . F(11) P(2) F(12) 88.0(3) yes . . . F(13) P(3) F(13) 180.0(3) yes . . 3_755 F(13) P(3) F(14) 90.9(3) yes . . . F(13) P(3) F(14) 89.1(3) yes . . 3_755 F(13) P(3) F(15) 90.9(3) yes . . . F(13) P(3) F(15) 89.1(3) yes . . 3_755 F(13) P(3) F(14) 89.1(3) yes 3_755 . . F(13) P(3) F(14) 90.9(3) yes 3_755 . 3_755 F(13) P(3) F(15) 89.1(3) yes 3_755 . . F(13) P(3) F(15) 90.9(3) yes 3_755 . 3_755 F(14) P(3) F(14) 180.0(5) yes . . 3_755 F(14) P(3) F(15) 91.9(3) yes . . . F(14) P(3) F(15) 88.1(3) yes . . 3_755 F(14) P(3) F(15) 88.1(3) yes 3_755 . . F(14) P(3) F(15) 91.9(3) yes 3_755 . 3_755 F(15) P(3) F(15) 180.0(4) yes . . 3_755 F(16) P(4) F(16) 179.1(3) yes . . 2_755 F(16) P(4) F(17) 90.7(2) yes . . . F(16) P(4) F(17) 89.3(2) yes . . 2_755 F(16) P(4) F(18) 89.6(2) yes . . . F(16) P(4) F(19) 90.4(2) yes . . . F(16) P(4) F(17) 89.3(2) yes 2_755 . . F(16) P(4) F(17) 90.7(2) yes 2_755 . 2_755 F(16) P(4) F(18) 89.6(2) yes 2_755 . . F(16) P(4) F(19) 90.4(2) yes 2_755 . . F(17) P(4) F(17) 179.1(2) yes . . 2_755 F(17) P(4) F(18) 90.43(18) yes . . . F(17) P(4) F(19) 89.57(18) yes . . . F(17) P(4) F(18) 90.43(18) yes 2_755 . . F(17) P(4) F(19) 89.57(18) yes 2_755 . . F(18) P(4) F(19) 180 yes . . . Au(1) N(1) C(1) 125.1(5) yes . . . Au(1) N(1) C(5) 114.5(4) yes . . . C(1) N(1) C(5) 120.1(6) yes . . . Au(1) N(2) C(6) 114.4(4) yes . . . Au(1) N(2) C(10) 126.2(4) yes . . . C(6) N(2) C(10) 119.5(6) yes . . . Pt(1) N(3) C(11) 126.4(4) yes . . . Pt(1) N(3) C(15) 113.4(4) yes . . . C(11) N(3) C(15) 120.1(5) yes . . . Pt(1) N(4) C(16) 114.0(4) yes . . . Pt(1) N(4) C(20) 125.1(4) yes . . . C(16) N(4) C(20) 120.2(6) yes . . . Au(1) N(5) C(21) 125.3(3) yes . . . Au(1) N(5) C(25) 116.6(5) yes . . . C(21) N(5) C(25) 118.2(5) yes . . . Au(1) N(6) C(26) 121.9(4) yes . . . Au(1) N(6) C(30) 118.5(4) yes . . . C(26) N(6) C(30) 119.6(5) yes . . . N(1) C(1) C(2) 121.0(7) yes . . . C(1) C(2) C(3) 119.0(7) yes . . . C(2) C(3) C(4) 121.1(7) yes . . . C(3) C(4) C(5) 118.4(7) yes . . . N(1) C(5) C(4) 120.3(6) yes . . . N(1) C(5) C(6) 114.2(5) yes . . . C(4) C(5) C(6) 125.5(6) yes . . . N(2) C(6) C(5) 115.8(6) yes . . . N(2) C(6) C(7) 120.6(6) yes . . . C(5) C(6) C(7) 123.5(6) yes . . . C(6) C(7) C(8) 119.6(7) yes . . . C(7) C(8) C(9) 119.8(7) yes . . . C(8) C(9) C(10) 117.9(6) yes . . . N(2) C(10) C(9) 122.7(6) yes . . . N(3) C(11) C(12) 121.6(6) yes . . . C(11) C(12) C(13) 119.1(6) yes . . . C(12) C(13) C(14) 119.5(6) yes . . . C(13) C(14) C(15) 120.2(6) yes . . . N(3) C(15) C(14) 119.3(6) yes . . . N(3) C(15) C(16) 116.0(6) yes . . . C(14) C(15) C(16) 124.6(6) yes . . . N(4) C(16) C(15) 116.5(6) yes . . . N(4) C(16) C(17) 121.2(6) yes . . . C(15) C(16) C(17) 122.3(6) yes . . . C(16) C(17) C(18) 118.6(6) yes . . . C(17) C(18) C(19) 119.8(7) yes . . . C(18) C(19) C(20) 119.7(7) yes . . . N(4) C(20) C(19) 120.3(6) yes . . . S(1) C(21) N(5) 122.4(4) yes . . . S(1) C(21) C(22) 116.2(5) yes . . . N(5) C(21) C(22) 121.3(5) yes . . . C(21) C(22) C(23) 119.3(7) yes . . . C(22) C(23) C(24) 120.4(7) yes . . . C(23) C(24) C(25) 118.1(6) yes . . . N(5) C(25) C(24) 122.8(7) yes . . . S(2) C(26) N(6) 121.8(5) yes . . . S(2) C(26) C(27) 117.7(4) yes . . . N(6) C(26) C(27) 120.4(5) yes . . . C(26) C(27) C(28) 118.1(6) yes . . . C(27) C(28) C(29) 121.1(7) yes . . . C(28) C(29) C(30) 119.1(6) yes . . . N(6) C(30) C(29) 121.5(6) yes . . . N(7) C(31) C(32) 179.2(9) yes . . . N(8) C(33) C(34) 178.6(11) yes . . . N(1) C(1) H(1) 119.5 no . . . C(2) C(1) H(1) 119.5 no . . . C(1) C(2) H(2) 120.5 no . . . C(3) C(2) H(2) 120.5 no . . . C(2) C(3) H(3) 119.5 no . . . C(4) C(3) H(3) 119.4 no . . . C(3) C(4) H(4) 120.8 no . . . C(5) C(4) H(4) 120.8 no . . . C(6) C(7) H(5) 120.2 no . . . C(8) C(7) H(5) 120.2 no . . . C(7) C(8) H(6) 120.1 no . . . C(9) C(8) H(6) 120.1 no . . . C(8) C(9) H(7) 121.0 no . . . C(10) C(9) H(7) 121.1 no . . . N(2) C(10) H(8) 118.7 no . . . C(9) C(10) H(8) 118.7 no . . . N(3) C(11) H(9) 119.2 no . . . C(12) C(11) H(9) 119.2 no . . . C(11) C(12) H(10) 120.4 no . . . C(13) C(12) H(10) 120.4 no . . . C(12) C(13) H(11) 120.3 no . . . C(14) C(13) H(11) 120.2 no . . . C(13) C(14) H(12) 119.9 no . . . C(15) C(14) H(12) 119.9 no . . . C(16) C(17) H(13) 120.7 no . . . C(18) C(17) H(13) 120.7 no . . . C(17) C(18) H(14) 120.1 no . . . C(19) C(18) H(14) 120.1 no . . . C(18) C(19) H(15) 120.1 no . . . C(20) C(19) H(15) 120.1 no . . . N(4) C(20) H(16) 119.8 no . . . C(19) C(20) H(16) 119.8 no . . . C(21) C(22) H(17) 120.4 no . . . C(23) C(22) H(17) 120.3 no . . . C(22) C(23) H(18) 119.8 no . . . C(24) C(23) H(18) 119.8 no . . . C(23) C(24) H(19) 121.0 no . . . C(25) C(24) H(19) 121.0 no . . . N(5) C(25) H(20) 118.6 no . . . C(24) C(25) H(20) 118.6 no . . . C(26) C(27) H(21) 120.9 no . . . C(28) C(27) H(21) 120.9 no . . . C(27) C(28) H(22) 119.4 no . . . C(29) C(28) H(22) 119.4 no . . . C(28) C(29) H(23) 120.5 no . . . C(30) C(29) H(23) 120.4 no . . . N(6) C(30) H(24) 119.2 no . . . C(29) C(30) H(24) 119.2 no . . . C(31) C(32) H(25) 109.5 no . . . C(31) C(32) H(26) 109.5 no . . . C(31) C(32) H(27) 109.5 no . . . H(25) C(32) H(26) 109.5 no . . . H(25) C(32) H(27) 109.5 no . . . H(26) C(32) H(27) 109.5 no . . . C(33) C(34) H(28) 109.5 no . . . C(33) C(34) H(29) 109.5 no . . . C(33) C(34) H(30) 109.5 no . . . H(28) C(34) H(29) 109.5 no . . . H(28) C(34) H(30) 109.5 no . . . H(29) C(34) H(30) 109.5 no . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Au(1) F(2) 3.263(5) ? . . Pt(1) N(7) 3.421(6) ? . . S(1) N(3) 3.595(6) ? . 7_655 S(1) C(11) 3.430(6) ? . 7_655 S(1) C(12) 3.464(7) ? . 7_655 S(2) N(7) 3.310(7) ? . . F(1) C(9) 3.321(9) ? . 6_655 F(1) C(24) 3.410(8) ? . 2_755 F(2) Au(1) 3.263(5) ? . . F(2) N(1) 3.220(7) ? . . F(2) N(2) 3.586(6) ? . . F(2) C(3) 3.056(9) ? . 6_645 F(2) C(4) 3.509(9) ? . 6_645 F(2) C(5) 3.573(8) ? . . F(2) C(25) 3.529(10) ? . . F(3) N(1) 3.364(8) ? . . F(3) C(4) 3.282(8) ? . . F(3) C(5) 3.140(8) ? . . F(3) C(9) 3.554(9) ? . 6_655 F(3) C(10) 3.121(8) ? . 6_655 F(3) C(27) 3.533(10) ? . 6_655 F(3) C(28) 3.499(10) ? . 6_655 F(3) C(29) 3.558(10) ? . 6_655 F(4) F(10) 3.557(9) ? . 2_755 F(4) C(26) 3.599(9) ? . 6_655 F(4) C(27) 3.287(9) ? . 6_655 F(5) C(2) 3.584(8) ? . 6_645 F(5) C(3) 3.033(8) ? . 6_645 F(5) C(14) 3.548(9) ? . 6_645 F(5) C(27) 3.361(9) ? . 6_655 F(5) C(28) 3.130(9) ? . 6_655 F(6) C(17) 3.252(9) ? . 6_645 F(6) C(18) 3.487(10) ? . 6_645 F(6) C(23) 3.045(8) ? . 2_755 F(6) C(24) 3.106(8) ? . 2_755 F(7) N(7) 3.588(10) ? . 7_655 F(7) C(1) 3.474(10) ? . . F(7) C(11) 3.112(8) ? . . F(7) C(12) 3.108(8) ? . . F(7) C(22) 3.451(8) ? . . F(7) C(23) 3.315(9) ? . . F(7) C(24) 3.475(8) ? . . F(7) C(31) 3.467(11) ? . 7_655 F(8) C(2) 3.253(10) ? . . F(8) C(12) 3.308(9) ? . . F(8) C(13) 3.435(8) ? . . F(8) C(28) 3.386(9) ? . 1_565 F(8) C(29) 3.538(9) ? . 1_565 F(9) C(31) 3.499(11) ? . 7_655 F(9) C(34) 3.347(14) ? . 3_665 F(10) F(4) 3.557(9) ? . 2_755 F(10) C(9) 3.179(8) ? . 5_555 F(10) C(32) 3.495(14) ? . 7_655 F(11) C(1) 3.357(9) ? . . F(11) C(2) 3.267(9) ? . . F(11) C(8) 3.330(10) ? . 6_655 F(11) C(9) 3.543(10) ? . 6_655 F(12) F(19) 3.594(9) ? . 1_565 F(12) C(8) 3.311(9) ? . 5_555 F(12) C(19) 3.200(11) ? . 5_555 F(13) C(17) 3.079(8) ? . 5_545 F(13) C(18) 3.015(9) ? . 5_545 F(13) C(22) 3.021(9) ? . . F(13) C(23) 3.218(10) ? . . F(13) C(34) 3.299(13) ? . 3_655 F(14) C(14) 3.311(8) ? . 5_545 F(14) C(16) 3.527(9) ? . 5_545 F(14) C(17) 3.262(9) ? . 5_545 F(14) C(33) 3.231(12) ? . 1_655 F(14) C(34) 3.199(14) ? . 1_655 F(15) N(7) 3.480(9) ? . 7_655 F(15) C(16) 3.523(8) ? . 7_655 F(15) C(17) 3.420(8) ? . 7_655 F(15) C(18) 3.535(9) ? . 7_655 F(15) C(22) 3.517(10) ? . . F(15) C(31) 3.300(9) ? . 7_655 F(15) C(34) 3.383(13) ? . 1_655 F(16) C(18) 3.296(9) ? . 5_545 F(16) C(24) 3.549(9) ? . . F(16) C(25) 3.573(8) ? . . F(16) C(29) 3.579(8) ? . . F(16) C(30) 3.343(7) ? . . F(17) C(4) 3.351(8) ? . 5_545 F(17) C(7) 3.256(8) ? . 5_545 F(17) C(18) 3.368(9) ? . 5_545 F(17) C(30) 3.447(7) ? . 2_755 F(18) C(24) 3.170(9) ? . . F(18) C(24) 3.170(9) ? . 2_755 F(18) C(25) 3.298(7) ? . . F(18) C(25) 3.298(7) ? . 2_755 F(19) F(12) 3.594(9) ? . 1_545 F(19) F(12) 3.594(9) ? . 2_745 F(19) C(7) 3.394(8) ? . 5_545 F(19) C(7) 3.394(8) ? . 6_645 F(19) C(8) 3.419(10) ? . 5_545 F(19) C(8) 3.419(10) ? . 6_645 N(1) F(2) 3.220(7) ? . . N(1) F(3) 3.364(8) ? . . N(2) F(2) 3.586(6) ? . . N(2) C(3) 3.532(9) ? . 6_645 N(3) S(1) 3.595(6) ? . 7_655 N(4) N(7) 3.205(9) ? . . N(7) Pt(1) 3.421(6) ? . . N(7) S(2) 3.310(7) ? . . N(7) F(7) 3.588(10) ? . 7_655 N(7) F(15) 3.480(9) ? . 7_655 N(7) N(4) 3.205(9) ? . . N(7) C(11) 3.422(10) ? . 7_655 N(7) C(12) 3.411(10) ? . 7_655 N(7) C(20) 3.296(11) ? . . N(8) C(13) 3.482(12) ? . 5_445 N(8) C(27) 3.401(12) ? . 5_455 C(1) F(7) 3.474(10) ? . . C(1) F(11) 3.357(9) ? . . C(2) F(5) 3.584(8) ? . 6_655 C(2) F(8) 3.253(10) ? . . C(2) F(11) 3.267(9) ? . . C(2) C(9) 3.390(10) ? . 6_655 C(2) C(10) 3.575(11) ? . 6_655 C(3) F(2) 3.056(9) ? . 6_655 C(3) F(5) 3.033(8) ? . 6_655 C(3) N(2) 3.532(9) ? . 6_655 C(3) C(10) 3.297(9) ? . 6_655 C(4) F(2) 3.509(9) ? . 6_655 C(4) F(3) 3.282(8) ? . . C(4) F(17) 3.351(8) ? . 5_455 C(5) F(2) 3.573(8) ? . . C(5) F(3) 3.140(8) ? . . C(7) F(17) 3.256(8) ? . 5_455 C(7) F(19) 3.394(8) ? . 5_455 C(8) F(11) 3.330(10) ? . 6_645 C(8) F(12) 3.311(9) ? . 5_445 C(8) F(19) 3.419(10) ? . 5_455 C(9) F(1) 3.321(9) ? . 6_645 C(9) F(3) 3.554(9) ? . 6_645 C(9) F(10) 3.179(8) ? . 5_445 C(9) F(11) 3.543(10) ? . 6_645 C(9) C(2) 3.390(10) ? . 6_645 C(10) F(3) 3.121(8) ? . 6_645 C(10) C(2) 3.575(11) ? . 6_645 C(10) C(3) 3.297(9) ? . 6_645 C(11) S(1) 3.430(6) ? . 7_655 C(11) F(7) 3.112(8) ? . . C(11) N(7) 3.422(10) ? . 7_655 C(12) S(1) 3.464(7) ? . 7_655 C(12) F(7) 3.108(8) ? . . C(12) F(8) 3.308(9) ? . . C(12) N(7) 3.411(10) ? . 7_655 C(13) F(8) 3.435(8) ? . . C(13) N(8) 3.482(12) ? . 5_555 C(14) F(5) 3.548(9) ? . 6_655 C(14) F(14) 3.311(8) ? . 5_455 C(16) F(14) 3.527(9) ? . 5_455 C(16) F(15) 3.523(8) ? . 7_655 C(17) F(6) 3.252(9) ? . 6_655 C(17) F(13) 3.079(8) ? . 5_455 C(17) F(14) 3.262(9) ? . 5_455 C(17) F(15) 3.420(8) ? . 7_655 C(18) F(6) 3.487(10) ? . 6_655 C(18) F(13) 3.015(9) ? . 5_455 C(18) F(15) 3.535(9) ? . 7_655 C(18) F(16) 3.296(9) ? . 5_455 C(18) F(17) 3.368(9) ? . 5_455 C(19) F(12) 3.200(11) ? . 5_445 C(19) C(34) 3.524(11) ? . 7_555 C(20) N(7) 3.296(11) ? . . C(22) F(7) 3.451(8) ? . . C(22) F(13) 3.021(9) ? . . C(22) F(15) 3.517(10) ? . . C(23) F(6) 3.045(8) ? . 2_755 C(23) F(7) 3.315(9) ? . . C(23) F(13) 3.218(10) ? . . C(24) F(1) 3.410(8) ? . 2_755 C(24) F(6) 3.106(8) ? . 2_755 C(24) F(7) 3.475(8) ? . . C(24) F(16) 3.549(9) ? . . C(24) F(18) 3.170(9) ? . . C(25) F(2) 3.529(10) ? . . C(25) F(16) 3.573(8) ? . . C(25) F(18) 3.298(7) ? . . C(26) F(4) 3.599(9) ? . 6_645 C(27) F(3) 3.533(10) ? . 6_645 C(27) F(4) 3.287(9) ? . 6_645 C(27) F(5) 3.361(9) ? . 6_645 C(27) N(8) 3.401(12) ? . 5_545 C(28) F(3) 3.499(10) ? . 6_645 C(28) F(5) 3.130(9) ? . 6_645 C(28) F(8) 3.386(9) ? . 1_545 C(28) C(33) 3.495(14) ? . 3_655 C(28) C(34) 3.501(14) ? . 3_655 C(29) F(3) 3.558(10) ? . 6_645 C(29) F(8) 3.538(9) ? . 1_545 C(29) F(16) 3.579(8) ? . . C(29) C(34) 3.517(15) ? . 3_655 C(30) F(16) 3.343(7) ? . . C(30) F(17) 3.447(7) ? . 2_755 C(31) F(7) 3.467(11) ? . 7_655 C(31) F(9) 3.499(11) ? . 7_655 C(31) F(15) 3.300(9) ? . 7_655 C(32) F(10) 3.495(14) ? . 7_655 C(33) F(14) 3.231(12) ? . 1_455 C(33) C(28) 3.495(14) ? . 3_655 C(34) F(9) 3.347(14) ? . 3_665 C(34) F(13) 3.299(13) ? . 3_655 C(34) F(14) 3.199(14) ? . 1_455 C(34) F(15) 3.383(13) ? . 1_455 C(34) C(19) 3.524(11) ? . 7_555 C(34) C(28) 3.501(14) ? . 3_655 C(34) C(29) 3.517(15) ? . 3_655 Pt(1) H(9) 3.4607 ? . 7_655 S(2) H(10) 3.182 ? . 7_655 S(2) H(26) 3.409 ? . 3_655 F(1) H(7) 2.496 ? . 6_655 F(1) H(8) 3.342 ? . 6_655 F(1) H(18) 3.481 ? . 2_755 F(1) H(19) 2.565 ? . 2_755 F(1) H(20) 2.875 ? . . F(2) H(3) 2.227 ? . 6_645 F(2) H(4) 3.177 ? . 6_645 F(2) H(20) 2.656 ? . . F(3) H(3) 3.504 ? . 6_645 F(3) H(7) 3.244 ? . 6_655 F(3) H(8) 2.341 ? . 6_655 F(4) H(7) 3.367 ? . 6_655 F(4) H(8) 2.919 ? . 6_655 F(4) H(18) 2.969 ? . 2_755 F(4) H(21) 3.154 ? . 6_655 F(4) H(27) 2.809 ? . 8_555 F(5) H(2) 3.525 ? . 6_645 F(5) H(3) 2.476 ? . 6_645 F(5) H(12) 2.960 ? . 6_645 F(5) H(13) 2.818 ? . 6_645 F(5) H(21) 3.372 ? . 6_655 F(5) H(22) 2.979 ? . 6_655 F(6) H(3) 3.570 ? . 6_645 F(6) H(13) 2.553 ? . 6_645 F(6) H(14) 3.025 ? . 6_645 F(6) H(18) 2.482 ? . 2_755 F(6) H(19) 2.627 ? . 2_755 F(7) H(1) 2.650 ? . . F(7) H(2) 3.455 ? . . F(7) H(10) 2.958 ? . . F(7) H(9) 2.967 ? . . F(7) H(27) 3.454 ? . 7_655 F(8) H(1) 3.362 ? . . F(8) H(2) 2.448 ? . . F(8) H(11) 3.531 ? . . F(8) H(10) 3.275 ? . . F(8) H(22) 2.667 ? . 1_565 F(8) H(23) 2.997 ? . 1_565 F(8) H(29) 2.926 ? . 3_665 F(9) H(10) 2.995 ? . . F(9) H(15) 3.273 ? . 5_555 F(9) H(16) 3.466 ? . 5_555 F(9) H(25) 3.504 ? . 5_555 F(9) H(26) 3.200 ? . 7_655 F(9) H(29) 2.545 ? . 3_665 F(10) H(7) 2.746 ? . 5_555 F(10) H(16) 3.400 ? . 5_555 F(10) H(26) 3.295 ? . 7_655 F(10) H(27) 2.933 ? . 7_655 F(11) H(1) 2.841 ? . . F(11) H(2) 2.652 ? . . F(11) H(6) 2.819 ? . 6_655 F(11) H(7) 3.600 ? . 5_555 F(11) H(7) 3.247 ? . 6_655 F(12) H(6) 3.030 ? . 5_555 F(12) H(6) 3.073 ? . 6_655 F(12) H(7) 3.595 ? . 5_555 F(12) H(15) 2.299 ? . 5_555 F(12) H(16) 3.495 ? . 5_555 F(12) H(23) 3.316 ? . 1_565 F(12) H(29) 2.827 ? . 3_665 F(13) H(13) 2.992 ? . 5_545 F(13) H(14) 2.882 ? . 5_545 F(13) H(17) 2.644 ? . . F(13) H(18) 2.992 ? . . F(13) H(28) 3.142 ? . 3_655 F(13) H(30) 2.593 ? . 3_655 F(14) H(12) 2.839 ? . 5_545 F(14) H(13) 3.040 ? . 5_545 F(14) H(17) 3.249 ? . 3_755 F(14) H(28) 3.294 ? . 1_655 F(14) H(30) 2.654 ? . 1_655 F(15) H(17) 2.652 ? . . F(15) H(25) 3.237 ? . 7_655 F(15) H(30) 2.425 ? . 1_655 F(16) H(14) 2.486 ? . 5_545 F(16) H(15) 3.307 ? . 5_545 F(16) H(23) 3.206 ? . . F(16) H(24) 2.720 ? . . F(17) H(4) 2.444 ? . 5_545 F(17) H(5) 2.376 ? . 5_545 F(17) H(14) 2.892 ? . 5_545 F(17) H(23) 3.525 ? . 2_755 F(17) H(24) 2.587 ? . 2_755 F(18) H(19) 2.758 ? . . F(18) H(19) 2.758 ? . 2_755 F(18) H(20) 2.973 ? . . F(18) H(20) 2.973 ? . 2_755 F(19) H(5) 2.7906 ? . 5_545 F(19) H(5) 2.7906 ? . 6_645 F(19) H(6) 2.843 ? . 5_545 F(19) H(6) 2.843 ? . 6_645 F(19) H(15) 3.5825 ? . 5_545 F(19) H(15) 3.5825 ? . 6_645 N(2) H(3) 2.990 ? . 6_645 N(7) H(10) 2.783 ? . 7_655 N(7) H(9) 2.786 ? . 7_655 N(7) H(16) 3.108 ? . . N(7) H(17) 3.069 ? . 7_655 N(7) H(26) 3.156 ? . 3_655 N(8) H(12) 3.190 ? . 5_445 N(8) H(11) 2.767 ? . 3_665 N(8) H(11) 2.835 ? . 5_445 N(8) H(10) 3.535 ? . 3_665 N(8) H(21) 2.493 ? . 5_455 N(8) H(22) 3.596 ? . 3_655 N(8) H(25) 3.048 ? . 7_555 C(2) H(7) 3.500 ? . 6_655 C(3) H(8) 3.386 ? . 6_655 C(4) H(24) 3.322 ? . 6_655 C(6) H(3) 3.351 ? . 6_645 C(7) H(23) 3.107 ? . 6_655 C(8) H(2) 3.187 ? . 6_645 C(8) H(23) 3.595 ? . 6_655 C(9) H(2) 3.136 ? . 6_645 C(10) H(2) 3.580 ? . 6_645 C(10) H(3) 3.103 ? . 6_645 C(13) H(22) 3.024 ? . 1_565 C(14) H(22) 3.413 ? . 1_565 C(18) H(30) 3.219 ? . 7_555 C(19) H(29) 3.162 ? . 7_555 C(19) H(30) 3.073 ? . 7_555 C(22) H(27) 3.575 ? . 7_655 C(23) H(27) 3.078 ? . 7_655 C(28) H(11) 3.342 ? . 1_545 C(28) H(28) 3.133 ? . 3_655 C(28) H(29) 3.365 ? . 3_655 C(29) H(5) 3.191 ? . 6_645 C(29) H(28) 2.967 ? . 3_655 C(29) H(29) 3.281 ? . 3_655 C(30) H(4) 3.061 ? . 6_645 C(30) H(5) 3.458 ? . 6_645 C(30) H(28) 3.359 ? . 3_655 C(31) H(10) 3.448 ? . 7_655 C(31) H(9) 3.533 ? . 7_655 C(31) H(17) 3.102 ? . 7_655 C(31) H(18) 3.596 ? . 7_655 C(31) H(26) 3.106 ? . 3_655 C(32) H(18) 3.270 ? . 7_655 C(32) H(26) 3.592 ? . 3_655 C(33) H(11) 3.264 ? . 3_665 C(33) H(11) 3.515 ? . 5_445 C(33) H(21) 3.511 ? . 5_455 C(33) H(22) 3.345 ? . 3_655 C(33) H(25) 2.942 ? . 7_555 C(34) H(15) 3.187 ? . 7_555 C(34) H(22) 3.511( ? . 3_655 C(34) H(23) 3.542 ? . 3_655 C(34) H(25) 3.389 ? . 7_555 data__anti-[PdPt]2 _database_code_depnum_ccdc_archive 'CCDC 917080' #TrackingRef 'Ohba[MPt]3MKr2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C32 H27 F12 N7 P2 Pd Pt S2' _chemical_formula_moiety 'C32 H27 F12 N7 P2 Pd Pt S2' _chemical_formula_weight 1165.15 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 +X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 24.7736(16) _cell_length_b 11.1858(8) _cell_length_c 14.2107(13) _cell_angle_alpha 90.0000 _cell_angle_beta 92.3480 _cell_angle_gamma 90.0000 _cell_volume 3934.7(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9303 _cell_measurement_theta_min 3.02 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 153 #------------------------------------------------------------------------------ _exptl_crystal_description orange _exptl_crystal_colour platelet _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.010 _exptl_crystal_density_diffrn 1.967 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2248.00 _exptl_absorpt_coefficient_mu 4.274 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.565 _exptl_absorpt_correction_T_max 0.958 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 153 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 24844 _diffrn_reflns_av_R_equivalents 0.0416 _diffrn_reflns_av_sigmaI/netI 0.0458 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.975 _diffrn_measured_fraction_theta_full 0.975 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 14 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8824 _reflns_number_gt 7453 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0477 _refine_ls_wR_factor_ref 0.1186 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8824 _refine_ls_number_parameters 525 _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0589P)^2^+1.5280P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.520 _refine_diff_density_min -1.510 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt -1.7033 8.3905 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pd Pd -0.9988 1.0072 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.0171 0.0103 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Pt(1) Pt 0.250354(11) 0.74734(2) 0.618952(16) 0.02965(9) Uani 0.5000 4 d . . . Pt(2) Pt 0.237914(12) 0.68874(2) 0.414888(16) 0.03188(9) Uani 0.5000 4 d . . . Pd(1) Pd 0.237914(12) 0.68874(2) 0.414888(16) 0.03188(9) Uani 0.5000 4 d . . . Pd(2) Pd 0.250354(11) 0.74734(2) 0.618952(16) 0.02965(9) Uani 0.5000 4 d . . . S(1) S 0.17232(7) 0.82907(14) 0.43989(9) 0.0438(4) Uani 1.0 4 d . . . S(2) S 0.24763(7) 0.54096(14) 0.61712(10) 0.0437(4) Uani 1.0 4 d . . . P(1) P 0.44811(8) 1.31053(17) 0.63403(14) 0.0529(5) Uani 1.0 4 d . . . P(2) P 0.05187(7) 1.11088(19) 0.65382(11) 0.0534(5) Uani 1.0 4 d . . . F(1) F 0.4755(6) 1.1969(10) 0.6686(8) 0.246(7) Uani 1.0 4 d . . . F(2) F 0.4124(4) 1.4121(7) 0.6045(6) 0.176(4) Uani 1.0 4 d . . . F(3) F 0.4183(3) 1.2321(6) 0.5537(4) 0.111(3) Uani 1.0 4 d . . . F(4) F 0.4050(3) 1.2811(7) 0.7098(4) 0.126(3) Uani 1.0 4 d . . . F(5) F 0.4780(3) 1.3879(8) 0.7113(4) 0.134(3) Uani 1.0 4 d . . . F(6) F 0.4914(3) 1.3359(9) 0.5651(5) 0.182(5) Uani 1.0 4 d . . . F(7) F 0.08682(18) 1.0056(4) 0.7018(3) 0.0677(12) Uani 1.0 4 d . . . F(8) F 0.0186(2) 1.2183(5) 0.6072(4) 0.0864(16) Uani 1.0 4 d . . . F(9) F 0.0037(3) 1.0222(6) 0.6322(5) 0.116(3) Uani 1.0 4 d . . . F(10) F 0.0293(2) 1.1448(6) 0.7532(4) 0.1001(19) Uani 1.0 4 d . . . F(11) F 0.10079(19) 1.2011(5) 0.6750(4) 0.0849(15) Uani 1.0 4 d . . . F(12) F 0.0773(3) 1.0811(6) 0.5571(3) 0.1056(19) Uani 1.0 4 d . . . N(1) N 0.2943(3) 0.8070(5) 0.3756(3) 0.0443(13) Uani 1.0 4 d . . . N(2) N 0.2986(3) 0.5724(5) 0.3851(3) 0.0448(12) Uani 1.0 4 d . . . N(3) N 0.25683(18) 0.9301(5) 0.6318(3) 0.0362(11) Uani 1.0 4 d . . . N(4) N 0.33154(19) 0.7641(5) 0.6125(3) 0.0343(11) Uani 1.0 4 d . . . N(5) N 0.1687(2) 0.7470(5) 0.6186(3) 0.0363(11) Uani 1.0 4 d . . . N(6) N 0.1852(2) 0.5614(5) 0.4553(3) 0.0423(12) Uani 1.0 4 d . . . N(7) N 0.2167(5) 0.3054(9) 0.8661(7) 0.107(3) Uani 1.0 4 d . . . C(1) C 0.2878(3) 0.9260(7) 0.3661(4) 0.0545(18) Uani 1.0 4 d . . . C(2) C 0.3298(4) 1.0001(8) 0.3419(5) 0.076(3) Uani 1.0 4 d . . . C(3) C 0.3799(4) 0.9500(9) 0.3272(6) 0.077(3) Uani 1.0 4 d . . . C(4) C 0.3862(4) 0.8318(9) 0.3356(5) 0.067(3) Uani 1.0 4 d . . . C(5) C 0.3433(3) 0.7574(7) 0.3579(4) 0.0513(18) Uani 1.0 4 d . . . C(6) C 0.3454(3) 0.6265(7) 0.3651(4) 0.0489(16) Uani 1.0 4 d . . . C(7) C 0.3920(3) 0.5607(9) 0.3521(5) 0.069(3) Uani 1.0 4 d . . . C(8) C 0.3904(4) 0.4389(10) 0.3611(6) 0.083(3) Uani 1.0 4 d . . . C(9) C 0.3428(4) 0.3837(8) 0.3813(6) 0.075(3) Uani 1.0 4 d . . . C(10) C 0.2970(4) 0.4531(7) 0.3930(5) 0.0585(18) Uani 1.0 4 d . . . C(11) C 0.2163(3) 1.0063(6) 0.6441(4) 0.0476(15) Uani 1.0 4 d . . . C(12) C 0.2247(3) 1.1267(7) 0.6511(6) 0.064(2) Uani 1.0 4 d . . . C(13) C 0.2766(4) 1.1708(7) 0.6436(7) 0.075(3) Uani 1.0 4 d . . . C(14) C 0.3179(3) 1.0917(7) 0.6311(6) 0.070(3) Uani 1.0 4 d . . . C(15) C 0.3076(3) 0.9701(6) 0.6254(4) 0.0418(14) Uani 1.0 4 d . . . C(16) C 0.3494(3) 0.8793(6) 0.6128(4) 0.0401(13) Uani 1.0 4 d . . . C(17) C 0.4039(3) 0.9047(7) 0.6032(5) 0.0508(16) Uani 1.0 4 d . . . C(18) C 0.4398(3) 0.8126(7) 0.5915(5) 0.0543(17) Uani 1.0 4 d . . . C(19) C 0.4210(3) 0.6972(7) 0.5902(5) 0.0532(17) Uani 1.0 4 d . . . C(20) C 0.3671(3) 0.6752(6) 0.6005(4) 0.0440(15) Uani 1.0 4 d . . . C(21) C 0.1393(3) 0.7823(6) 0.5409(4) 0.0387(13) Uani 1.0 4 d . . . C(22) C 0.0834(3) 0.7861(7) 0.5413(5) 0.0527(17) Uani 1.0 4 d . . . C(23) C 0.0576(3) 0.7515(7) 0.6206(5) 0.0571(19) Uani 1.0 4 d . . . C(24) C 0.0877(3) 0.7126(7) 0.6987(5) 0.0545(18) Uani 1.0 4 d . . . C(25) C 0.1428(3) 0.7112(6) 0.6947(4) 0.0446(15) Uani 1.0 4 d . . . C(26) C 0.1921(3) 0.5077(6) 0.5417(4) 0.0427(14) Uani 1.0 4 d . . . C(27) C 0.1543(3) 0.4244(6) 0.5685(5) 0.0544(17) Uani 1.0 4 d . . . C(28) C 0.1093(4) 0.3969(7) 0.5115(5) 0.067(3) Uani 1.0 4 d . . . C(29) C 0.1034(4) 0.4557(8) 0.4242(5) 0.068(3) Uani 1.0 4 d . . . C(30) C 0.1422(3) 0.5358(6) 0.3994(4) 0.0513(17) Uani 1.0 4 d . . . C(31) C 0.1734(6) 0.3390(8) 0.8604(6) 0.081(3) Uani 1.0 4 d . . . C(32) C 0.1173(4) 0.3792(8) 0.8507(6) 0.080(3) Uani 1.0 4 d . . . H(1) H 0.4207 0.7976 0.3262 0.0807 Uiso 1.0 4 calc R . . H(2) H 0.4094 0.9991 0.3114 0.0920 Uiso 1.0 4 calc R . . H(3) H 0.3244 1.0838 0.3355 0.0911 Uiso 1.0 4 calc R . . H(4) H 0.2535 0.9601 0.3764 0.0654 Uiso 1.0 4 calc R . . H(5) H 0.4246 0.5998 0.3371 0.0826 Uiso 1.0 4 calc R . . H(6) H 0.4222 0.3929 0.3535 0.0999 Uiso 1.0 4 calc R . . H(7) H 0.3412 0.2992 0.3871 0.0902 Uiso 1.0 4 calc R . . H(8) H 0.2640 0.4151 0.4069 0.0702 Uiso 1.0 4 calc R . . H(9) H 0.1807 0.9760 0.6481 0.0572 Uiso 1.0 4 calc R . . H(10) H 0.1953 1.1794 0.6610 0.0771 Uiso 1.0 4 calc R . . H(11) H 0.2834 1.2543 0.6471 0.0897 Uiso 1.0 4 calc R . . H(12) H 0.3538 1.1204 0.6262 0.0837 Uiso 1.0 4 calc R . . H(13) H 0.4162 0.9852 0.6049 0.0609 Uiso 1.0 4 calc R . . H(14) H 0.4770 0.8287 0.5843 0.0652 Uiso 1.0 4 calc R . . H(15) H 0.4453 0.6327 0.5822 0.0639 Uiso 1.0 4 calc R . . H(16) H 0.3545 0.5949 0.5991 0.0528 Uiso 1.0 4 calc R . . H(17) H 0.0630 0.8124 0.4871 0.0633 Uiso 1.0 4 calc R . . H(18) H 0.0193 0.7544 0.6218 0.0685 Uiso 1.0 4 calc R . . H(19) H 0.0705 0.6874 0.7539 0.0654 Uiso 1.0 4 calc R . . H(20) H 0.1636 0.6836 0.7481 0.0535 Uiso 1.0 4 calc R . . H(21) H 0.1593 0.3852 0.6274 0.0652 Uiso 1.0 4 calc R . . H(22) H 0.0834 0.3403 0.5307 0.0800 Uiso 1.0 4 calc R . . H(23) H 0.0731 0.4401 0.3831 0.0817 Uiso 1.0 4 calc R . . H(24) H 0.1383 0.5746 0.3401 0.0616 Uiso 1.0 4 calc R . . H(25) H 0.1163 0.4624 0.8293 0.0959 Uiso 1.0 4 calc R . . H(26) H 0.1005 0.3732 0.9118 0.0959 Uiso 1.0 4 calc R . . H(27) H 0.0975 0.3288 0.8046 0.0959 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt(1) 0.02901(16) 0.03579(17) 0.02399(13) -0.00201(11) -0.00090(10) 0.00075(9) Pt(2) 0.03733(17) 0.03513(16) 0.02315(13) -0.00610(12) 0.00098(10) 0.00041(10) Pd(1) 0.03733(17) 0.03513(16) 0.02315(13) -0.00610(12) 0.00098(10) 0.00041(10) Pd(2) 0.02901(16) 0.03579(17) 0.02399(13) -0.00201(11) -0.00090(10) 0.00075(9) S(1) 0.0512(10) 0.0479(9) 0.0321(7) 0.0042(7) -0.0012(6) 0.0070(6) S(2) 0.0495(10) 0.0378(9) 0.0430(7) -0.0029(7) -0.0059(7) 0.0065(6) P(1) 0.0416(10) 0.0448(10) 0.0728(12) -0.0001(8) 0.0084(9) -0.0036(9) P(2) 0.0434(11) 0.0692(13) 0.0471(9) -0.0056(9) -0.0027(7) 0.0069(8) F(1) 0.328(16) 0.178(10) 0.229(12) 0.165(10) -0.003(11) 0.034(9) F(2) 0.232(10) 0.118(6) 0.176(7) 0.100(7) -0.021(7) 0.017(6) F(3) 0.113(5) 0.117(5) 0.104(4) -0.062(4) 0.019(4) -0.032(4) F(4) 0.128(6) 0.157(6) 0.093(4) -0.087(5) 0.026(4) 0.000(4) F(5) 0.081(4) 0.226(8) 0.096(4) -0.079(5) 0.032(3) -0.070(5) F(6) 0.125(6) 0.316(11) 0.112(5) -0.140(7) 0.079(5) -0.118(6) F(7) 0.068(3) 0.075(3) 0.060(3) 0.015(3) 0.0020(19) 0.004(2) F(8) 0.064(4) 0.092(4) 0.101(4) -0.001(3) -0.027(3) 0.032(3) F(9) 0.080(4) 0.107(5) 0.155(5) -0.044(4) -0.049(4) 0.047(4) F(10) 0.075(4) 0.151(6) 0.076(3) 0.055(4) 0.024(3) 0.023(3) F(11) 0.051(3) 0.083(4) 0.119(4) -0.008(3) -0.016(3) -0.009(3) F(12) 0.153(6) 0.117(5) 0.048(3) -0.005(4) 0.016(3) -0.003(3) N(1) 0.058(4) 0.055(4) 0.0192(19) -0.012(3) 0.000(2) 0.007(2) N(2) 0.054(4) 0.046(3) 0.036(3) -0.002(3) 0.005(2) -0.007(2) N(3) 0.032(3) 0.043(3) 0.034(3) -0.003(3) 0.0041(18) -0.0027(19) N(4) 0.031(3) 0.042(3) 0.030(3) -0.002(2) 0.0015(18) 0.0036(18) N(5) 0.032(3) 0.047(3) 0.029(2) -0.007(2) 0.0021(19) -0.0014(19) N(6) 0.049(4) 0.041(3) 0.037(3) -0.010(3) -0.000(2) -0.002(2) N(7) 0.120(9) 0.078(7) 0.126(8) 0.004(7) 0.023(7) -0.014(5) C(1) 0.064(5) 0.056(5) 0.043(3) -0.018(4) -0.008(3) 0.012(3) C(2) 0.107(8) 0.066(6) 0.054(4) -0.044(6) -0.008(5) 0.018(4) C(3) 0.078(7) 0.088(7) 0.065(5) -0.043(6) 0.007(4) 0.014(5) C(4) 0.057(5) 0.099(7) 0.046(4) -0.024(5) 0.008(4) 0.002(4) C(5) 0.045(4) 0.081(6) 0.028(3) -0.021(4) 0.002(3) -0.001(3) C(6) 0.044(4) 0.068(5) 0.035(3) -0.010(4) 0.007(3) -0.012(3) C(7) 0.046(5) 0.097(7) 0.063(5) -0.000(5) -0.000(4) -0.022(5) C(8) 0.062(6) 0.097(8) 0.091(6) 0.012(6) 0.003(5) -0.039(6) C(9) 0.072(6) 0.060(6) 0.093(6) 0.020(5) 0.002(5) -0.033(5) C(10) 0.062(5) 0.050(5) 0.064(4) -0.005(4) 0.007(4) -0.013(4) C(11) 0.038(4) 0.049(4) 0.056(4) 0.004(3) -0.001(3) -0.012(3) C(12) 0.049(5) 0.046(5) 0.097(6) 0.005(4) -0.005(4) -0.016(4) C(13) 0.055(5) 0.042(5) 0.127(8) -0.006(4) 0.002(5) -0.018(5) C(14) 0.039(5) 0.053(5) 0.117(7) -0.003(4) 0.006(4) -0.018(5) C(15) 0.033(4) 0.043(4) 0.049(3) -0.001(3) -0.000(3) -0.008(3) C(16) 0.034(4) 0.049(4) 0.037(3) -0.003(3) 0.004(3) -0.005(3) C(17) 0.033(4) 0.059(5) 0.061(4) -0.004(3) 0.003(3) -0.012(4) C(18) 0.032(4) 0.070(5) 0.061(4) -0.003(4) 0.001(3) -0.010(4) C(19) 0.044(4) 0.063(5) 0.053(4) 0.009(4) 0.003(3) -0.008(4) C(20) 0.043(4) 0.049(4) 0.040(3) 0.004(3) -0.004(3) 0.002(3) C(21) 0.040(4) 0.039(4) 0.037(3) -0.002(3) -0.001(3) -0.003(3) C(22) 0.040(4) 0.067(5) 0.051(4) -0.000(4) -0.006(3) -0.004(4) C(23) 0.030(4) 0.075(6) 0.067(5) -0.010(4) 0.006(3) -0.005(4) C(24) 0.046(5) 0.069(5) 0.051(4) -0.014(4) 0.018(3) -0.005(4) C(25) 0.050(4) 0.049(4) 0.035(3) -0.008(3) 0.003(3) -0.001(3) C(26) 0.051(4) 0.038(4) 0.039(3) -0.007(3) 0.000(3) -0.001(3) C(27) 0.064(5) 0.049(4) 0.051(4) -0.017(4) 0.003(3) 0.005(3) C(28) 0.074(6) 0.066(6) 0.060(4) -0.033(5) 0.002(4) 0.001(4) C(29) 0.065(6) 0.083(6) 0.057(4) -0.035(5) -0.002(4) -0.011(4) C(30) 0.055(5) 0.056(5) 0.042(3) -0.021(4) -0.006(3) -0.004(3) C(31) 0.126(10) 0.050(6) 0.069(5) -0.017(6) 0.026(6) -0.015(4) C(32) 0.094(8) 0.065(6) 0.083(6) -0.014(5) 0.030(5) -0.017(5) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution SIR2004 _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'ORTEP II and Mercury 3.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt(1) Pt(2) 2.9767(5) yes . . Pt(1) Pd(1) 2.9767(5) yes . . Pt(1) S(2) 2.3096(16) yes . . Pt(1) N(3) 2.058(6) yes . . Pt(1) N(4) 2.026(5) yes . . Pt(1) N(5) 2.023(5) yes . . Pt(2) Pd(2) 2.9767(5) yes . . Pt(2) S(1) 2.2974(17) yes . . Pt(2) N(1) 2.018(6) yes . . Pt(2) N(2) 2.045(6) yes . . Pt(2) N(6) 2.032(5) yes . . Pd(1) Pd(2) 2.9767(5) yes . . Pd(1) S(1) 2.2974(17) yes . . Pd(1) N(1) 2.018(6) yes . . Pd(1) N(2) 2.045(6) yes . . Pd(1) N(6) 2.032(5) yes . . Pd(2) S(2) 2.3096(16) yes . . Pd(2) N(3) 2.058(6) yes . . Pd(2) N(4) 2.026(5) yes . . Pd(2) N(5) 2.023(5) yes . . S(1) C(21) 1.760(6) yes . . S(2) C(26) 1.749(6) yes . . P(1) F(1) 1.514(12) yes . . P(1) F(2) 1.490(9) yes . . P(1) F(3) 1.596(7) yes . . P(1) F(4) 1.582(7) yes . . P(1) F(5) 1.560(7) yes . . P(1) F(6) 1.508(8) yes . . P(2) F(7) 1.598(5) yes . . P(2) F(8) 1.587(6) yes . . P(2) F(9) 1.572(6) yes . . P(2) F(10) 1.586(6) yes . . P(2) F(11) 1.597(6) yes . . P(2) F(12) 1.571(5) yes . . N(1) C(1) 1.347(9) yes . . N(1) C(5) 1.368(9) yes . . N(2) C(6) 1.349(9) yes . . N(2) C(10) 1.340(9) yes . . N(3) C(11) 1.333(8) yes . . N(3) C(15) 1.342(8) yes . . N(4) C(16) 1.362(8) yes . . N(4) C(20) 1.344(8) yes . . N(5) C(21) 1.356(7) yes . . N(5) C(25) 1.342(8) yes . . N(6) C(26) 1.372(7) yes . . N(6) C(30) 1.333(8) yes . . N(7) C(31) 1.138(18) yes . . C(1) C(2) 1.385(12) yes . . C(2) C(3) 1.384(14) yes . . C(3) C(4) 1.336(14) yes . . C(4) C(5) 1.397(12) yes . . C(5) C(6) 1.469(11) yes . . C(6) C(7) 1.387(11) yes . . C(7) C(8) 1.369(15) yes . . C(8) C(9) 1.371(13) yes . . C(9) C(10) 1.390(12) yes . . C(11) C(12) 1.365(10) yes . . C(12) C(13) 1.386(12) yes . . C(13) C(14) 1.370(12) yes . . C(14) C(15) 1.386(10) yes . . C(15) C(16) 1.468(9) yes . . C(16) C(17) 1.390(9) yes . . C(17) C(18) 1.376(10) yes . . C(18) C(19) 1.372(11) yes . . C(19) C(20) 1.371(10) yes . . C(21) C(22) 1.387(10) yes . . C(22) C(23) 1.374(10) yes . . C(23) C(24) 1.382(10) yes . . C(24) C(25) 1.368(10) yes . . C(26) C(27) 1.385(10) yes . . C(27) C(28) 1.384(11) yes . . C(28) C(29) 1.407(10) yes . . C(29) C(30) 1.370(11) yes . . C(31) C(32) 1.460(17) yes . . C(1) H(4) 0.950 no . . C(2) H(3) 0.950 no . . C(3) H(2) 0.950 no . . C(4) H(1) 0.950 no . . C(7) H(5) 0.950 no . . C(8) H(6) 0.950 no . . C(9) H(7) 0.950 no . . C(10) H(8) 0.950 no . . C(11) H(9) 0.950 no . . C(12) H(10) 0.950 no . . C(13) H(11) 0.950 no . . C(14) H(12) 0.950 no . . C(17) H(13) 0.950 no . . C(18) H(14) 0.950 no . . C(19) H(15) 0.950 no . . C(20) H(16) 0.950 no . . C(22) H(17) 0.950 no . . C(23) H(18) 0.950 no . . C(24) H(19) 0.950 no . . C(25) H(20) 0.950 no . . C(27) H(21) 0.950 no . . C(28) H(22) 0.950 no . . C(29) H(23) 0.950 no . . C(30) H(24) 0.950 no . . C(32) H(25) 0.980 no . . C(32) H(26) 0.980 no . . C(32) H(27) 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Pt(2) Pt(1) Pd(1) 0.000(11) yes . . . Pt(2) Pt(1) S(2) 76.53(4) yes . . . Pt(2) Pt(1) N(3) 108.03(11) yes . . . Pt(2) Pt(1) N(4) 92.25(13) yes . . . Pt(2) Pt(1) N(5) 86.19(13) yes . . . Pd(1) Pt(1) S(2) 76.53(4) yes . . . Pd(1) Pt(1) N(3) 108.03(11) yes . . . Pd(1) Pt(1) N(4) 92.25(13) yes . . . Pd(1) Pt(1) N(5) 86.19(13) yes . . . S(2) Pt(1) N(3) 174.85(12) yes . . . S(2) Pt(1) N(4) 96.93(14) yes . . . S(2) Pt(1) N(5) 88.26(14) yes . . . N(3) Pt(1) N(4) 80.68(19) yes . . . N(3) Pt(1) N(5) 94.37(19) yes . . . N(4) Pt(1) N(5) 174.09(19) yes . . . Pt(1) Pt(2) Pd(2) 0.000(10) yes . . . Pt(1) Pt(2) S(1) 75.20(4) yes . . . Pt(1) Pt(2) N(1) 94.58(12) yes . . . Pt(1) Pt(2) N(2) 107.12(13) yes . . . Pt(1) Pt(2) N(6) 85.47(12) yes . . . Pd(2) Pt(2) S(1) 75.20(4) yes . . . Pd(2) Pt(2) N(1) 94.58(12) yes . . . Pd(2) Pt(2) N(2) 107.12(13) yes . . . Pd(2) Pt(2) N(6) 85.47(12) yes . . . S(1) Pt(2) N(1) 95.55(17) yes . . . S(1) Pt(2) N(2) 175.63(15) yes . . . S(1) Pt(2) N(6) 88.17(15) yes . . . N(1) Pt(2) N(2) 80.6(3) yes . . . N(1) Pt(2) N(6) 176.2(3) yes . . . N(2) Pt(2) N(6) 95.7(2) yes . . . Pt(1) Pd(1) Pd(2) 0.000(10) yes . . . Pt(1) Pd(1) S(1) 75.20(4) yes . . . Pt(1) Pd(1) N(1) 94.58(12) yes . . . Pt(1) Pd(1) N(2) 107.12(13) yes . . . Pt(1) Pd(1) N(6) 85.47(12) yes . . . Pd(2) Pd(1) S(1) 75.20(4) yes . . . Pd(2) Pd(1) N(1) 94.58(12) yes . . . Pd(2) Pd(1) N(2) 107.12(13) yes . . . Pd(2) Pd(1) N(6) 85.47(12) yes . . . S(1) Pd(1) N(1) 95.55(17) yes . . . S(1) Pd(1) N(2) 175.63(15) yes . . . S(1) Pd(1) N(6) 88.17(15) yes . . . N(1) Pd(1) N(2) 80.6(3) yes . . . N(1) Pd(1) N(6) 176.2(3) yes . . . N(2) Pd(1) N(6) 95.7(2) yes . . . Pt(2) Pd(2) Pd(1) 0.000(11) yes . . . Pt(2) Pd(2) S(2) 76.53(4) yes . . . Pt(2) Pd(2) N(3) 108.03(11) yes . . . Pt(2) Pd(2) N(4) 92.25(13) yes . . . Pt(2) Pd(2) N(5) 86.19(13) yes . . . Pd(1) Pd(2) S(2) 76.53(4) yes . . . Pd(1) Pd(2) N(3) 108.03(11) yes . . . Pd(1) Pd(2) N(4) 92.25(13) yes . . . Pd(1) Pd(2) N(5) 86.19(13) yes . . . S(2) Pd(2) N(3) 174.85(12) yes . . . S(2) Pd(2) N(4) 96.93(14) yes . . . S(2) Pd(2) N(5) 88.26(14) yes . . . N(3) Pd(2) N(4) 80.68(19) yes . . . N(3) Pd(2) N(5) 94.37(19) yes . . . N(4) Pd(2) N(5) 174.09(19) yes . . . Pt(2) S(1) Pd(1) 0.000(13) yes . . . Pt(2) S(1) C(21) 106.2(2) yes . . . Pd(1) S(1) C(21) 106.2(2) yes . . . Pt(1) S(2) Pd(2) 0.000(13) yes . . . Pt(1) S(2) C(26) 104.0(2) yes . . . Pd(2) S(2) C(26) 104.0(2) yes . . . F(1) P(1) F(2) 170.2(7) yes . . . F(1) P(1) F(3) 87.6(5) yes . . . F(1) P(1) F(4) 84.9(6) yes . . . F(1) P(1) F(5) 92.6(6) yes . . . F(1) P(1) F(6) 92.7(6) yes . . . F(2) P(1) F(3) 88.0(4) yes . . . F(2) P(1) F(4) 86.6(5) yes . . . F(2) P(1) F(5) 91.9(5) yes . . . F(2) P(1) F(6) 95.9(5) yes . . . F(3) P(1) F(4) 93.8(4) yes . . . F(3) P(1) F(5) 179.0(4) yes . . . F(3) P(1) F(6) 87.7(4) yes . . . F(4) P(1) F(5) 87.1(4) yes . . . F(4) P(1) F(6) 177.1(4) yes . . . F(5) P(1) F(6) 91.4(4) yes . . . F(7) P(2) F(8) 178.2(3) yes . . . F(7) P(2) F(9) 90.7(3) yes . . . F(7) P(2) F(10) 90.1(3) yes . . . F(7) P(2) F(11) 89.5(3) yes . . . F(7) P(2) F(12) 89.2(3) yes . . . F(8) P(2) F(9) 91.1(3) yes . . . F(8) P(2) F(10) 89.7(3) yes . . . F(8) P(2) F(11) 88.7(3) yes . . . F(8) P(2) F(12) 90.9(3) yes . . . F(9) P(2) F(10) 91.8(4) yes . . . F(9) P(2) F(11) 179.6(4) yes . . . F(9) P(2) F(12) 91.4(4) yes . . . F(10) P(2) F(11) 88.5(3) yes . . . F(10) P(2) F(12) 176.7(4) yes . . . F(11) P(2) F(12) 88.3(3) yes . . . Pt(2) N(1) Pd(1) 0.000(14) yes . . . Pt(2) N(1) C(1) 126.5(5) yes . . . Pt(2) N(1) C(5) 114.5(5) yes . . . Pd(1) N(1) C(1) 126.5(5) yes . . . Pd(1) N(1) C(5) 114.5(5) yes . . . C(1) N(1) C(5) 119.0(6) yes . . . Pt(2) N(2) Pd(1) 0.000(14) yes . . . Pt(2) N(2) C(6) 113.8(5) yes . . . Pt(2) N(2) C(10) 126.4(5) yes . . . Pd(1) N(2) C(6) 113.8(5) yes . . . Pd(1) N(2) C(10) 126.4(5) yes . . . C(6) N(2) C(10) 119.5(6) yes . . . Pt(1) N(3) Pd(2) 0.000(14) yes . . . Pt(1) N(3) C(11) 126.2(4) yes . . . Pt(1) N(3) C(15) 113.3(4) yes . . . Pd(2) N(3) C(11) 126.2(4) yes . . . Pd(2) N(3) C(15) 113.3(4) yes . . . C(11) N(3) C(15) 120.5(6) yes . . . Pt(1) N(4) Pd(2) 0.000(13) yes . . . Pt(1) N(4) C(16) 114.3(4) yes . . . Pt(1) N(4) C(20) 126.4(4) yes . . . Pd(2) N(4) C(16) 114.3(4) yes . . . Pd(2) N(4) C(20) 126.4(4) yes . . . C(16) N(4) C(20) 119.0(5) yes . . . Pt(1) N(5) Pd(2) 0.000(13) yes . . . Pt(1) N(5) C(21) 120.3(4) yes . . . Pt(1) N(5) C(25) 120.6(4) yes . . . Pd(2) N(5) C(21) 120.3(4) yes . . . Pd(2) N(5) C(25) 120.6(4) yes . . . C(21) N(5) C(25) 119.1(6) yes . . . Pt(2) N(6) Pd(1) 0.000(14) yes . . . Pt(2) N(6) C(26) 120.2(4) yes . . . Pt(2) N(6) C(30) 119.3(4) yes . . . Pd(1) N(6) C(26) 120.2(4) yes . . . Pd(1) N(6) C(30) 119.3(4) yes . . . C(26) N(6) C(30) 120.4(6) yes . . . N(1) C(1) C(2) 122.0(7) yes . . . C(1) C(2) C(3) 118.8(8) yes . . . C(2) C(3) C(4) 119.4(9) yes . . . C(3) C(4) C(5) 121.5(8) yes . . . N(1) C(5) C(4) 119.3(7) yes . . . N(1) C(5) C(6) 114.9(6) yes . . . C(4) C(5) C(6) 125.8(7) yes . . . N(2) C(6) C(5) 115.7(6) yes . . . N(2) C(6) C(7) 121.2(7) yes . . . C(5) C(6) C(7) 123.1(7) yes . . . C(6) C(7) C(8) 119.2(8) yes . . . C(7) C(8) C(9) 119.7(9) yes . . . C(8) C(9) C(10) 119.1(9) yes . . . N(2) C(10) C(9) 121.3(8) yes . . . N(3) C(11) C(12) 121.9(7) yes . . . C(11) C(12) C(13) 118.9(7) yes . . . C(12) C(13) C(14) 118.8(7) yes . . . C(13) C(14) C(15) 120.3(7) yes . . . N(3) C(15) C(14) 119.6(6) yes . . . N(3) C(15) C(16) 116.5(6) yes . . . C(14) C(15) C(16) 123.9(6) yes . . . N(4) C(16) C(15) 115.1(6) yes . . . N(4) C(16) C(17) 120.7(6) yes . . . C(15) C(16) C(17) 124.2(6) yes . . . C(16) C(17) C(18) 119.5(7) yes . . . C(17) C(18) C(19) 119.0(7) yes . . . C(18) C(19) C(20) 120.0(7) yes . . . N(4) C(20) C(19) 121.7(6) yes . . . S(1) C(21) N(5) 119.9(5) yes . . . S(1) C(21) C(22) 119.5(5) yes . . . N(5) C(21) C(22) 120.5(6) yes . . . C(21) C(22) C(23) 119.6(6) yes . . . C(22) C(23) C(24) 119.6(7) yes . . . C(23) C(24) C(25) 118.5(7) yes . . . N(5) C(25) C(24) 122.7(6) yes . . . S(2) C(26) N(6) 121.4(5) yes . . . S(2) C(26) C(27) 119.9(5) yes . . . N(6) C(26) C(27) 118.7(6) yes . . . C(26) C(27) C(28) 121.7(6) yes . . . C(27) C(28) C(29) 117.6(7) yes . . . C(28) C(29) C(30) 119.0(7) yes . . . N(6) C(30) C(29) 122.6(6) yes . . . N(7) C(31) C(32) 178.1(10) yes . . . N(1) C(1) H(4) 119.005 no . . . C(2) C(1) H(4) 119.012 no . . . C(1) C(2) H(3) 120.614 no . . . C(3) C(2) H(3) 120.613 no . . . C(2) C(3) H(2) 120.324 no . . . C(4) C(3) H(2) 120.315 no . . . C(3) C(4) H(1) 119.262 no . . . C(5) C(4) H(1) 119.252 no . . . C(6) C(7) H(5) 120.393 no . . . C(8) C(7) H(5) 120.393 no . . . C(7) C(8) H(6) 120.143 no . . . C(9) C(8) H(6) 120.153 no . . . C(8) C(9) H(7) 120.440 no . . . C(10) C(9) H(7) 120.438 no . . . N(2) C(10) H(8) 119.352 no . . . C(9) C(10) H(8) 119.342 no . . . N(3) C(11) H(9) 119.069 no . . . C(12) C(11) H(9) 119.064 no . . . C(11) C(12) H(10) 120.547 no . . . C(13) C(12) H(10) 120.550 no . . . C(12) C(13) H(11) 120.619 no . . . C(14) C(13) H(11) 120.626 no . . . C(13) C(14) H(12) 119.849 no . . . C(15) C(14) H(12) 119.856 no . . . C(16) C(17) H(13) 120.226 no . . . C(18) C(17) H(13) 120.243 no . . . C(17) C(18) H(14) 120.496 no . . . C(19) C(18) H(14) 120.494 no . . . C(18) C(19) H(15) 120.011 no . . . C(20) C(19) H(15) 120.008 no . . . N(4) C(20) H(16) 119.139 no . . . C(19) C(20) H(16) 119.137 no . . . C(21) C(22) H(17) 120.196 no . . . C(23) C(22) H(17) 120.213 no . . . C(22) C(23) H(18) 120.204 no . . . C(24) C(23) H(18) 120.212 no . . . C(23) C(24) H(19) 120.779 no . . . C(25) C(24) H(19) 120.758 no . . . N(5) C(25) H(20) 118.641 no . . . C(24) C(25) H(20) 118.643 no . . . C(26) C(27) H(21) 119.130 no . . . C(28) C(27) H(21) 119.139 no . . . C(27) C(28) H(22) 121.184 no . . . C(29) C(28) H(22) 121.193 no . . . C(28) C(29) H(23) 120.519 no . . . C(30) C(29) H(23) 120.525 no . . . N(6) C(30) H(24) 118.724 no . . . C(29) C(30) H(24) 118.714 no . . . C(31) C(32) H(25) 109.467 no . . . C(31) C(32) H(26) 109.474 no . . . C(31) C(32) H(27) 109.473 no . . . H(25) C(32) H(26) 109.474 no . . . H(25) C(32) H(27) 109.468 no . . . H(26) C(32) H(27) 109.472 no . . . #===END #=============================================================================