#------------------------------------------------------------------------------ #$Date: 2015-01-07 16:25:02 +0000 (Wed, 07 Jan 2015) $ #$Revision: 129439 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/88/4308839.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4308839 loop_ _publ_author_name 'Nathan D. Jones' 'Patric Meessen' 'Udo Losehand' 'Brian O. Patrick' 'Brian R. James' _publ_section_title ; Platinum(II) and Palladium(II) Complexes of Bisphosphine Ligands Bearing o-N,N-Dimethylanilinyl Substituents: A Hint of Catalytic Olefin Hydration ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 3290 _journal_page_last 3298 _journal_volume 44 _journal_year 2005 _chemical_formula_sum 'C35 H46 Cl4 N4 P2 Pt' _chemical_formula_weight 921.62 _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _audit_creation_date 1998-04-23 _audit_creation_method 'by teXsan v1.8' _cell_angle_alpha 90 _cell_angle_beta 94.7052(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.3471(14) _cell_length_b 11.8502(13) _cell_length_c 12.9845(2) _cell_measurement_reflns_used 13772 _cell_measurement_temperature 180.2 _cell_measurement_theta_max 30.0 _cell_measurement_theta_min 2.0 _cell_volume 1893.4(3) _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_structure_solution ; 'DIRDIF92 PATTY (Beurskens, 1992) ; _diffrn_ambient_temperature 180.2 _diffrn_detector_area_resol_mean 11.76 _diffrn_measurement_device_type 'Rigaku/ADSC CCD' _diffrn_measurement_method 'area detector' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 _diffrn_radiation_detector 'area detector' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.02083 _diffrn_reflns_av_sigmaI/netI 0.050 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 14846 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 30.07 _diffrn_reflns_theta_min 2.38 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 4.088 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.644 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.616 _exptl_crystal_density_meas ? _exptl_crystal_description prism _exptl_crystal_F_000 920.00 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _refine_diff_density_max 1.12 _refine_diff_density_min -1.39 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.239 _refine_ls_goodness_of_fit_ref 1.239 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 414 _refine_ls_number_reflns 7603 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0413 _refine_ls_shift/su_max 0.0020 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo)]' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.0456 _reflns_number_gt 5020 _reflns_number_total 7628 _reflns_threshold_expression I>3.00\s(I) _[local]_cod_data_source_file ic048639hsi20040928_020742.cif _[local]_cod_data_source_block bj256/PM-3 _[local]_cod_cif_authors_sg_H-M 'P 21 ' _[local]_cod_chemical_formula_sum_orig 'C35 H46 Cl4 N4 P2 Pt ' _cod_original_cell_volume 1893.4(2) _cod_database_code 4308839 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Pt(1) 0.929908(13) 0.4994 0.746463(10) 0.00940(3) 1.000 . Uani d ? Cl(1) 1.06131(10) 0.59871(12) 0.85502(9) 0.0173(3) 1.000 . Uani d ? Cl(2) 1.06902(10) 0.40667(12) 0.66247(9) 0.0175(3) 1.000 . Uani d ? Cl(3) 0.62143(12) 0.9868(3) 0.32455(10) 0.0539(5) 1.000 . Uani d ? Cl(4) 0.60310(14) 1.0171(4) 0.10242(12) 0.0825(8) 1.000 . Uani d ? P(1) 0.79924(10) 0.39415(12) 0.66564(8) 0.0112(3) 1.000 . Uani d ? P(2) 0.79526(10) 0.60052(12) 0.80548(8) 0.0115(3) 1.000 . Uani d ? N(1) 0.8129(5) 0.5486(5) 0.4809(4) 0.0175(13) 1.000 . Uani d ? N(2) 0.5882(6) 0.2453(6) 0.7287(5) 0.028(2) 1.000 . Uani d ? N(3) 0.5837(5) 0.7618(6) 0.7512(5) 0.033(2) 1.000 . Uani d ? N(4) 0.7691(5) 0.4512(5) 0.9952(4) 0.0244(15) 1.000 . Uani d ? C(1) 0.6737(4) 0.4735(4) 0.6702(3) 0.0148(14) 1.000 . Uani d ? C(2) 0.6695(4) 0.5201(4) 0.7771(3) 0.0124(13) 1.000 . Uani d ? C(3) 0.8129(4) 0.3489(4) 0.5342(3) 0.0129(12) 1.000 . Uani d ? C(4) 0.8160(6) 0.4323(6) 0.4546(4) 0.017(2) 1.000 . Uani d ? C(5) 0.8257(5) 0.3977(5) 0.3531(3) 0.0252(15) 1.000 . Uani d ? C(6) 0.8335(5) 0.2822(5) 0.3297(4) 0.027(2) 1.000 . Uani d ? C(7) 0.8338(4) 0.2011(5) 0.4082(4) 0.0223(14) 1.000 . Uani d ? C(8) 0.8235(4) 0.2346(4) 0.5091(3) 0.0169(13) 1.000 . Uani d ? C(9) 0.7228(5) 0.6083(5) 0.4285(4) 0.028(2) 1.000 . Uani d ? C(10) 0.9164(5) 0.6044(5) 0.4666(4) 0.029(2) 1.000 . Uani d ? C(11) 0.7903(6) 0.2652(7) 0.7403(5) 0.014(2) 1.000 . Uani d ? C(12) 0.6952(5) 0.2082(5) 0.7694(4) 0.0203(15) 1.000 . Uani d ? C(13) 0.7046(5) 0.1198(5) 0.8417(4) 0.030(2) 1.000 . Uani d ? C(14) 0.8037(5) 0.0812(5) 0.8785(4) 0.032(2) 1.000 . Uani d ? C(15) 0.8999(5) 0.1285(5) 0.8450(4) 0.030(2) 1.000 . Uani d ? C(16) 0.8889(4) 0.2176(4) 0.7781(4) 0.0209(14) 1.000 . Uani d ? C(17) 0.5629(5) 0.2147(6) 0.6199(5) 0.040(2) 1.000 . Uani d ? C(18) 0.4976(5) 0.2160(6) 0.7884(6) 0.045(2) 1.000 . Uani d ? C(19) 0.7785(6) 0.7328(6) 0.7311(4) 0.014(2) 1.000 . Uani d ? C(20) 0.6825(5) 0.7909(5) 0.7093(4) 0.022(2) 1.000 . Uani d ? C(21) 0.6824(5) 0.8803(5) 0.6351(5) 0.037(2) 1.000 . Uani d ? C(22) 0.7733(6) 0.9137(5) 0.5927(4) 0.037(2) 1.000 . Uani d ? C(23) 0.8707(5) 0.8599(5) 0.6200(4) 0.030(2) 1.000 . Uani d ? C(24) 0.8722(5) 0.7690(5) 0.6887(4) 0.0221(15) 1.000 . Uani d ? C(25) 0.5745(6) 0.8004(7) 0.8572(5) 0.054(2) 1.000 . Uani d ? C(26) 0.4811(6) 0.7853(8) 0.6885(6) 0.071(3) 1.000 . Uani d ? C(27) 0.8088(4) 0.6422(4) 0.9402(3) 0.0120(12) 1.000 . Uani d ? C(28) 0.7858(6) 0.5691(5) 1.0182(4) 0.016(2) 1.000 . Uani d ? C(29) 0.7804(5) 0.6118(5) 1.1206(4) 0.0260(15) 1.000 . Uani d ? C(30) 0.8104(5) 0.7222(5) 1.1424(4) 0.0256(15) 1.000 . Uani d ? C(31) 0.8437(5) 0.7922(4) 1.0668(4) 0.0219(14) 1.000 . Uani d ? C(32) 0.8413(4) 0.7534(4) 0.9651(4) 0.0212(14) 1.000 . Uani d ? C(33) 0.8726(6) 0.3905(5) 1.0104(4) 0.038(2) 1.000 . Uani d ? C(34) 0.6815(5) 0.3965(5) 1.0460(4) 0.039(2) 1.000 . Uani d ? C(35) 0.6855(4) 1.0097(12) 0.2112(4) 0.049(2) 1.000 . Uani d ? H(1) 0.6113 0.4237 0.6537 0.018 1.000 . Uiso c ? H(2) 0.6719 0.5355 0.6201 0.018 1.000 . Uiso c ? H(3) 0.6063 0.5697 0.7801 0.015 1.000 . Uiso c ? H(4) 0.6651 0.4586 0.8270 0.015 1.000 . Uiso c ? H(5) 0.8270 0.4540 0.2979 0.030 1.000 . Uiso c ? H(6) 0.8388 0.2583 0.2580 0.032 1.000 . Uiso c ? H(7) 0.8414 0.1210 0.3917 0.027 1.000 . Uiso c ? H(8) 0.8235 0.1775 0.5638 0.020 1.000 . Uiso c ? H(9) 0.7330 0.6128 0.3545 0.034 1.000 . Uiso c ? H(10) 0.7190 0.6847 0.4570 0.034 1.000 . Uiso c ? H(11) 0.6550 0.5680 0.4383 0.034 1.000 . Uiso c ? H(12) 0.9762 0.5598 0.5000 0.035 1.000 . Uiso c ? H(13) 0.9167 0.6799 0.4975 0.035 1.000 . Uiso c ? H(14) 0.9256 0.6109 0.3925 0.035 1.000 . Uiso c ? H(15) 0.6389 0.0856 0.8658 0.036 1.000 . Uiso c ? H(16) 0.8088 0.0197 0.9291 0.038 1.000 . Uiso c ? H(17) 0.9716 0.0985 0.8687 0.036 1.000 . Uiso c ? H(18) 0.9556 0.2505 0.7550 0.025 1.000 . Uiso c ? H(19) 0.5011 0.2597 0.5909 0.048 1.000 . Uiso c ? H(20) 0.5444 0.1344 0.6149 0.048 1.000 . Uiso c ? H(21) 0.6262 0.2297 0.5812 0.048 1.000 . Uiso c ? H(22) 0.4294 0.2408 0.7512 0.054 1.000 . Uiso c ? H(23) 0.5065 0.2534 0.8559 0.054 1.000 . Uiso c ? H(24) 0.4958 0.1340 0.7982 0.054 1.000 . Uiso c ? H(25) 0.6138 0.9186 0.6143 0.044 1.000 . Uiso c ? H(26) 0.7702 0.9759 0.5428 0.045 1.000 . Uiso c ? H(27) 0.9377 0.8850 0.5916 0.036 1.000 . Uiso c ? H(28) 0.9410 0.7299 0.7074 0.027 1.000 . Uiso c ? H(29) 0.6437 0.7882 0.8982 0.064 1.000 . Uiso c ? H(30) 0.5170 0.7579 0.8877 0.064 1.000 . Uiso c ? H(31) 0.5566 0.8810 0.8568 0.064 1.000 . Uiso c ? H(32) 0.4758 0.8663 0.6738 0.085 1.000 . Uiso c ? H(33) 0.4197 0.7619 0.7267 0.085 1.000 . Uiso c ? H(34) 0.4798 0.7433 0.6234 0.085 1.000 . Uiso c ? H(35) 0.7557 0.5631 1.1750 0.031 1.000 . Uiso c ? H(36) 0.8078 0.7510 1.2129 0.031 1.000 . Uiso c ? H(37) 0.8688 0.8689 1.0842 0.026 1.000 . Uiso c ? H(38) 0.8626 0.8041 0.9106 0.025 1.000 . Uiso c ? H(39) 0.8609 0.3105 0.9939 0.046 1.000 . Uiso c ? H(40) 0.9019 0.3980 1.0826 0.046 1.000 . Uiso c ? H(41) 0.9243 0.4224 0.9650 0.046 1.000 . Uiso c ? H(42) 0.6121 0.4328 1.0238 0.046 1.000 . Uiso c ? H(43) 0.6955 0.4037 1.1211 0.046 1.000 . Uiso c ? H(44) 0.6781 0.3165 1.0271 0.046 1.000 . Uiso c ? H(45) 0.7367 0.9476 0.2037 0.059 1.000 . Uiso c ? H(46) 0.7255 1.0810 0.2189 0.059 1.000 . Uiso c ? 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) 0.01004(7) 0.00952(7) 0.00869(6) -0.00019(15) 0.00106(5) 0.00080(13) Cl(1) 0.0165(7) 0.0187(7) 0.0161(6) -0.0045(6) -0.0018(5) -0.0015(5) Cl(2) 0.0152(7) 0.0166(7) 0.0213(6) 0.0046(6) 0.0058(5) -0.0004(5) Cl(3) 0.0316(8) 0.084(2) 0.0467(7) -0.0159(14) 0.0054(6) 0.0020(13) Cl(4) 0.0453(10) 0.156(3) 0.0458(8) 0.013(2) 0.0006(7) 0.008(2) P(1) 0.0122(7) 0.0109(7) 0.0105(5) 0.0006(5) 0.0007(5) -0.0006(5) P(2) 0.0138(7) 0.0106(7) 0.0104(6) -0.0001(5) 0.0031(5) -0.0004(5) N(1) 0.017(3) 0.019(3) 0.016(2) 0.004(2) 0.003(2) -0.002(2) N(2) 0.023(4) 0.031(4) 0.031(3) -0.007(3) 0.006(3) 0.008(3) N(3) 0.019(4) 0.022(4) 0.059(5) 0.003(3) 0.004(3) 0.007(3) N(4) 0.035(4) 0.019(3) 0.018(3) -0.004(2) -0.003(2) 0.002(2) C(1) 0.013(2) 0.018(4) 0.012(2) -0.001(2) -0.003(2) -0.002(2) C(2) 0.012(2) 0.013(4) 0.012(2) 0.001(2) 0.001(2) -0.002(2) C(3) 0.009(3) 0.017(3) 0.012(2) 0.002(2) 0.000(2) -0.003(2) C(4) 0.011(3) 0.022(4) 0.017(3) 0.004(3) 0.002(2) -0.001(2) C(5) 0.033(4) 0.034(4) 0.007(2) 0.008(3) -0.005(2) -0.006(2) C(6) 0.032(4) 0.030(3) 0.018(3) 0.008(3) 0.000(2) -0.008(2) C(7) 0.021(3) 0.018(3) 0.028(3) 0.002(2) 0.005(2) -0.013(2) C(8) 0.024(3) 0.012(3) 0.015(2) 0.003(2) 0.000(2) -0.001(2) C(9) 0.037(4) 0.027(3) 0.021(3) 0.015(3) -0.001(2) 0.003(2) C(10) 0.035(4) 0.023(3) 0.030(3) 0.000(3) 0.007(3) 0.002(2) C(11) 0.014(4) 0.010(4) 0.019(3) 0.000(3) -0.003(3) 0.002(2) C(12) 0.025(3) 0.021(3) 0.014(3) -0.006(2) 0.000(2) -0.001(2) C(13) 0.031(4) 0.023(3) 0.035(3) -0.007(3) 0.008(3) 0.010(3) C(14) 0.048(4) 0.020(3) 0.026(3) -0.008(3) -0.005(3) 0.009(2) C(15) 0.042(4) 0.020(3) 0.026(3) -0.004(3) -0.010(3) 0.006(2) C(16) 0.026(3) 0.015(3) 0.022(3) -0.004(2) -0.001(2) 0.004(2) C(17) 0.029(4) 0.038(4) 0.048(4) -0.008(3) -0.019(3) -0.008(3) C(18) 0.024(4) 0.046(5) 0.067(5) -0.007(3) 0.014(4) 0.009(4) C(19) 0.021(4) 0.014(4) 0.007(3) 0.004(3) -0.001(3) 0.005(2) C(20) 0.023(3) 0.012(3) 0.033(3) -0.002(2) 0.003(3) 0.000(2) C(21) 0.036(4) 0.020(3) 0.053(4) 0.001(3) -0.008(3) 0.013(3) C(22) 0.056(5) 0.023(3) 0.032(3) -0.002(3) -0.009(3) 0.013(3) C(23) 0.037(4) 0.021(3) 0.032(3) -0.003(3) 0.009(3) 0.009(2) C(24) 0.025(3) 0.021(3) 0.021(3) 0.001(2) 0.005(2) 0.009(2) C(25) 0.032(4) 0.074(6) 0.058(4) 0.017(4) 0.021(4) 0.008(4) C(26) 0.022(4) 0.105(8) 0.084(6) 0.004(5) 0.000(4) -0.011(5) C(27) 0.015(3) 0.011(3) 0.011(2) 0.001(2) 0.005(2) -0.001(2) C(28) 0.020(3) 0.019(3) 0.008(3) 0.000(3) -0.006(2) 0.001(2) C(29) 0.044(4) 0.024(3) 0.010(2) -0.010(3) 0.002(2) 0.000(2) C(30) 0.032(4) 0.030(3) 0.013(2) -0.003(3) -0.003(2) -0.007(2) C(31) 0.032(3) 0.017(3) 0.017(2) 0.001(2) 0.001(2) -0.006(2) C(32) 0.024(3) 0.019(3) 0.021(2) -0.003(2) -0.001(2) -0.001(2) C(33) 0.064(5) 0.019(3) 0.034(3) 0.015(3) 0.016(3) 0.002(3) C(34) 0.051(4) 0.026(4) 0.038(3) -0.019(3) -0.002(3) 0.008(3) C(35) 0.021(3) 0.073(6) 0.053(3) -0.015(6) 0.007(2) -0.009(6) loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 70 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 92 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl 0 8 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 8 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0 4 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Pt 0 2 -2.352 8.388 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl(1) Pt(1) Cl(2) 90.99(5) . . . yes Cl(1) Pt(1) P(1) 171.58(4) . . . yes Cl(1) Pt(1) P(2) 91.25(5) . . . yes Cl(2) Pt(1) P(1) 92.74(5) . . . yes Cl(2) Pt(1) P(2) 172.09(5) . . . yes P(1) Pt(1) P(2) 86.07(5) . . . yes Pt(1) P(1) C(1) 106.34(15) . . . yes Pt(1) P(1) C(3) 119.3(2) . . . yes Pt(1) P(1) C(11) 107.0(2) . . . yes C(1) P(1) C(3) 109.2(2) . . . yes C(1) P(1) C(11) 109.2(3) . . . yes C(3) P(1) C(11) 105.5(3) . . . yes Pt(1) P(2) C(2) 107.1(2) . . . yes Pt(1) P(2) C(19) 109.3(2) . . . yes Pt(1) P(2) C(27) 117.7(2) . . . yes C(2) P(2) C(19) 106.2(3) . . . yes C(2) P(2) C(27) 110.2(2) . . . yes C(19) P(2) C(27) 105.7(3) . . . yes C(4) N(1) C(9) 113.4(6) . . . yes C(4) N(1) C(10) 111.5(6) . . . yes C(9) N(1) C(10) 111.5(5) . . . yes C(12) N(2) C(17) 113.1(6) . . . yes C(12) N(2) C(18) 116.8(6) . . . yes C(17) N(2) C(18) 110.0(6) . . . yes C(20) N(3) C(25) 114.9(6) . . . yes C(20) N(3) C(26) 118.0(6) . . . yes C(25) N(3) C(26) 109.3(6) . . . yes C(28) N(4) C(33) 109.8(6) . . . yes C(28) N(4) C(34) 115.8(7) . . . yes C(33) N(4) C(34) 113.0(5) . . . yes P(1) C(1) C(2) 108.3(3) . . . yes P(1) C(1) H(1) 109.8 . . . no P(1) C(1) H(2) 109.8 . . . no C(2) C(1) H(1) 109.8 . . . no C(2) C(1) H(2) 109.8 . . . no H(1) C(1) H(2) 109.5 . . . no P(2) C(2) C(1) 106.5(3) . . . yes P(2) C(2) H(3) 110.2 . . . no P(2) C(2) H(4) 110.2 . . . no C(1) C(2) H(3) 110.2 . . . no C(1) C(2) H(4) 110.2 . . . no H(3) C(2) H(4) 109.5 . . . no P(1) C(3) C(4) 119.1(4) . . . yes P(1) C(3) C(8) 121.5(4) . . . yes C(4) C(3) C(8) 119.3(4) . . . yes N(1) C(4) C(3) 119.5(5) . . . yes N(1) C(4) C(5) 121.2(6) . . . yes C(3) C(4) C(5) 119.3(6) . . . yes C(4) C(5) C(6) 120.1(5) . . . yes C(4) C(5) H(5) 119.9 . . . no C(6) C(5) H(5) 119.9 . . . no C(5) C(6) C(7) 120.4(4) . . . yes C(5) C(6) H(6) 119.8 . . . no C(7) C(6) H(6) 119.8 . . . no C(6) C(7) C(8) 119.9(5) . . . yes C(6) C(7) H(7) 120.1 . . . no C(8) C(7) H(7) 120.1 . . . no C(3) C(8) C(7) 120.9(4) . . . yes C(3) C(8) H(8) 119.6 . . . no C(7) C(8) H(8) 119.6 . . . no N(1) C(9) H(9) 109.5 . . . no N(1) C(9) H(10) 109.5 . . . no N(1) C(9) H(11) 109.5 . . . no H(9) C(9) H(10) 109.5 . . . no H(9) C(9) H(11) 109.5 . . . no H(10) C(9) H(11) 109.5 . . . no N(1) C(10) H(12) 109.5 . . . no N(1) C(10) H(13) 109.5 . . . no N(1) C(10) H(14) 109.5 . . . no H(12) C(10) H(13) 109.5 . . . no H(12) C(10) H(14) 109.5 . . . no H(13) C(10) H(14) 109.5 . . . no P(1) C(11) C(12) 128.6(5) . . . yes P(1) C(11) C(16) 116.0(5) . . . yes C(12) C(11) C(16) 115.3(6) . . . yes N(2) C(12) C(11) 120.2(5) . . . yes N(2) C(12) C(13) 119.5(5) . . . yes C(11) C(12) C(13) 120.2(5) . . . yes C(12) C(13) C(14) 120.6(5) . . . yes C(12) C(13) H(15) 119.7 . . . no C(14) C(13) H(15) 119.7 . . . no C(13) C(14) C(15) 121.0(5) . . . yes C(13) C(14) H(16) 119.5 . . . no C(15) C(14) H(16) 119.5 . . . no C(14) C(15) C(16) 117.4(5) . . . yes C(14) C(15) H(17) 121.3 . . . no C(16) C(15) H(17) 121.3 . . . no C(11) C(16) C(15) 125.1(6) . . . yes C(11) C(16) H(18) 117.5 . . . no C(15) C(16) H(18) 117.5 . . . no N(2) C(17) H(19) 109.5 . . . no N(2) C(17) H(20) 109.5 . . . no N(2) C(17) H(21) 109.5 . . . no H(19) C(17) H(20) 109.5 . . . no H(19) C(17) H(21) 109.5 . . . no H(20) C(17) H(21) 109.5 . . . no N(2) C(18) H(22) 109.5 . . . no N(2) C(18) H(23) 109.5 . . . no N(2) C(18) H(24) 109.5 . . . no H(22) C(18) H(23) 109.5 . . . no H(22) C(18) H(24) 109.5 . . . no H(23) C(18) H(24) 109.5 . . . no P(2) C(19) C(20) 126.1(5) . . . yes P(2) C(19) C(24) 114.1(5) . . . yes C(20) C(19) C(24) 119.5(6) . . . yes N(3) C(20) C(19) 123.4(6) . . . yes N(3) C(20) C(21) 119.0(6) . . . yes C(19) C(20) C(21) 117.5(6) . . . yes C(20) C(21) C(22) 122.5(6) . . . yes C(20) C(21) H(25) 118.8 . . . no C(22) C(21) H(25) 118.8 . . . no C(21) C(22) C(23) 119.7(5) . . . yes C(21) C(22) H(26) 120.1 . . . no C(23) C(22) H(26) 120.1 . . . no C(22) C(23) C(24) 119.0(6) . . . yes C(22) C(23) H(27) 120.5 . . . no C(24) C(23) H(27) 120.5 . . . no C(19) C(24) C(23) 121.5(6) . . . yes C(19) C(24) H(28) 119.2 . . . no C(23) C(24) H(28) 119.2 . . . no N(3) C(25) H(29) 109.5 . . . no N(3) C(25) H(30) 109.5 . . . no N(3) C(25) H(31) 109.5 . . . no H(29) C(25) H(30) 109.5 . . . no H(29) C(25) H(31) 109.5 . . . no H(30) C(25) H(31) 109.5 . . . no N(3) C(26) H(32) 109.5 . . . no N(3) C(26) H(33) 109.5 . . . no N(3) C(26) H(34) 109.5 . . . no H(32) C(26) H(33) 109.5 . . . no H(32) C(26) H(34) 109.5 . . . no H(33) C(26) H(34) 109.5 . . . no P(2) C(27) C(28) 121.9(4) . . . yes P(2) C(27) C(32) 118.6(4) . . . yes C(28) C(27) C(32) 119.5(4) . . . yes N(4) C(28) C(27) 119.5(5) . . . yes N(4) C(28) C(29) 121.3(6) . . . yes C(27) C(28) C(29) 119.2(5) . . . yes C(28) C(29) C(30) 119.6(5) . . . yes C(28) C(29) H(35) 120.2 . . . no C(30) C(29) H(35) 120.2 . . . no C(29) C(30) C(31) 121.1(4) . . . yes C(29) C(30) H(36) 119.5 . . . no C(31) C(30) H(36) 119.5 . . . no C(30) C(31) C(32) 119.5(5) . . . yes C(30) C(31) H(37) 120.2 . . . no C(32) C(31) H(37) 120.2 . . . no C(27) C(32) C(31) 120.6(5) . . . yes C(27) C(32) H(38) 119.7 . . . no C(31) C(32) H(38) 119.7 . . . no N(4) C(33) H(39) 109.5 . . . no N(4) C(33) H(40) 109.5 . . . no N(4) C(33) H(41) 109.5 . . . no H(39) C(33) H(40) 109.5 . . . no H(39) C(33) H(41) 109.5 . . . no H(40) C(33) H(41) 109.5 . . . no N(4) C(34) H(42) 109.5 . . . no N(4) C(34) H(43) 109.5 . . . no N(4) C(34) H(44) 109.5 . . . no H(42) C(34) H(43) 109.5 . . . no H(42) C(34) H(44) 109.5 . . . no H(43) C(34) H(44) 109.5 . . . no Cl(3) C(35) Cl(4) 115.7(3) . . . yes Cl(3) C(35) H(45) 107.9 . . . no Cl(3) C(35) H(46) 107.9 . . . no Cl(4) C(35) H(45) 107.9 . . . no Cl(4) C(35) H(46) 107.9 . . . no H(45) C(35) H(46) 109.5 . . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt(1) Cl(1) 2.3728(12) . . yes Pt(1) Cl(2) 2.3776(13) . . yes Pt(1) P(1) 2.2317(13) . . yes Pt(1) P(2) 2.2355(13) . . yes Cl(3) C(35) 1.748(6) . . yes Cl(4) C(35) 1.674(5) . . yes P(1) C(1) 1.819(5) . . yes P(1) C(3) 1.810(4) . . yes P(1) C(11) 1.818(7) . . yes P(2) C(2) 1.833(5) . . yes P(2) C(19) 1.844(7) . . yes P(2) C(27) 1.813(4) . . yes N(1) C(4) 1.422(6) . . yes N(1) C(9) 1.442(7) . . yes N(1) C(10) 1.464(8) . . yes N(2) C(12) 1.451(8) . . yes N(2) C(17) 1.467(8) . . yes N(2) C(18) 1.454(9) . . yes N(3) C(20) 1.419(8) . . yes N(3) C(25) 1.464(9) . . yes N(3) C(26) 1.474(9) . . yes N(4) C(28) 1.440(6) . . yes N(4) C(33) 1.466(8) . . yes N(4) C(34) 1.464(8) . . yes C(1) C(2) 1.499(5) . . yes C(1) H(1) 0.98 . . no C(1) H(2) 0.98 . . no C(2) H(3) 0.98 . . no C(2) H(4) 0.98 . . no C(3) C(4) 1.433(8) . . yes C(3) C(8) 1.402(6) . . yes C(4) C(5) 1.394(7) . . yes C(5) C(6) 1.407(8) . . yes C(5) H(5) 0.98 . . no C(6) C(7) 1.400(7) . . yes C(6) H(6) 0.98 . . no C(7) C(8) 1.385(6) . . yes C(7) H(7) 0.98 . . no C(8) H(8) 0.98 . . no C(9) H(9) 0.98 . . no C(9) H(10) 0.98 . . no C(9) H(11) 0.98 . . no C(10) H(12) 0.98 . . no C(10) H(13) 0.98 . . no C(10) H(14) 0.98 . . no C(11) C(12) 1.433(9) . . yes C(11) C(16) 1.394(8) . . yes C(12) C(13) 1.405(7) . . yes C(13) C(14) 1.356(8) . . yes C(13) H(15) 0.98 . . no C(14) C(15) 1.413(8) . . yes C(14) H(16) 0.98 . . no C(15) C(16) 1.366(7) . . yes C(15) H(17) 0.98 . . no C(16) H(18) 0.98 . . no C(17) H(19) 0.98 . . no C(17) H(20) 0.98 . . no C(17) H(21) 0.98 . . no C(18) H(22) 0.98 . . no C(18) H(23) 0.98 . . no C(18) H(24) 0.98 . . no C(19) C(20) 1.380(9) . . yes C(19) C(24) 1.390(9) . . yes C(20) C(21) 1.431(8) . . yes C(21) C(22) 1.349(9) . . yes C(21) H(25) 0.98 . . no C(22) C(23) 1.382(8) . . yes C(22) H(26) 0.98 . . no C(23) C(24) 1.397(7) . . yes C(23) H(27) 0.98 . . no C(24) H(28) 0.98 . . no C(25) H(29) 0.98 . . no C(25) H(30) 0.98 . . no C(25) H(31) 0.98 . . no C(26) H(32) 0.98 . . no C(26) H(33) 0.98 . . no C(26) H(34) 0.98 . . no C(27) C(28) 1.380(7) . . yes C(27) C(32) 1.407(7) . . yes C(28) C(29) 1.430(7) . . yes C(29) C(30) 1.383(8) . . yes C(29) H(35) 0.98 . . no C(30) C(31) 1.373(7) . . yes C(30) H(36) 0.98 . . no C(31) C(32) 1.396(6) . . yes C(31) H(37) 0.98 . . no C(32) H(38) 0.98 . . no C(33) H(39) 0.98 . . no C(33) H(40) 0.98 . . no C(33) H(41) 0.98 . . no C(34) H(42) 0.98 . . no C(34) H(43) 0.98 . . no C(34) H(44) 0.98 . . no C(35) H(45) 0.98 . . no C(35) H(46) 0.98 . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl(1) C(35) 3.474(6) . 2_746 no Cl(1) C(6) 3.560(5) . 2_756 no Cl(2) C(35) 3.543(7) . 2_746 no Cl(2) C(30) 3.577(5) . 2_747 no C(7) C(10) 3.556(8) . 2_746 no Cl(1) H(6) 2.7473 . 2_756 no Cl(1) H(46) 2.8822 . 2_746 no Cl(1) H(37) 2.9453 . 2_747 no Cl(2) H(36) 2.8162 . 2_747 no Cl(2) H(7) 2.8801 . 2_756 no Cl(2) H(45) 2.8860 . 2_746 no C(5) H(27) 2.9545 . 2_746 no C(6) H(28) 2.9301 . 2_746 no C(29) H(5) 2.9850 . 1_556 no C(30) H(45) 2.9520 . 1_556 no C(31) H(45) 2.9460 . 1_556 no H(5) H(35) 2.1824 . 1_554 no H(6) H(46) 2.5519 . 1_545 no H(7) H(46) 2.6036 . 1_545 no H(8) H(26) 2.4870 . 1_545 no H(9) H(35) 2.4427 . 1_554 no H(11) H(20) 2.6228 . 2_656 no H(15) H(31) 2.6287 . 1_545 no H(36) H(45) 2.4894 . 1_556 no H(37) H(45) 2.5218 . 1_556 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Pt(1) P(1) C(1) C(2) . . . . -44.3(3) no Pt(1) P(1) C(3) C(4) . . . . -63.1(5) no Pt(1) P(1) C(3) C(8) . . . . 115.2(4) no Pt(1) P(1) C(11) C(12) . . . . 135.6(5) no Pt(1) P(1) C(11) C(16) . . . . -41.4(5) no Pt(1) P(2) C(2) C(1) . . . . -41.9(3) no Pt(1) P(2) C(19) C(20) . . . . 148.9(5) no Pt(1) P(2) C(19) C(24) . . . . -26.2(5) no Pt(1) P(2) C(27) C(28) . . . . -80.2(5) no Pt(1) P(2) C(27) C(32) . . . . 101.2(4) no Cl(1) Pt(1) P(1) C(1) . . . . 85.6(4) no Cl(1) Pt(1) P(1) C(3) . . . . -150.5(4) no Cl(1) Pt(1) P(1) C(11) . . . . -31.0(5) no Cl(1) Pt(1) P(2) C(2) . . . . -159.92(15) no Cl(1) Pt(1) P(2) C(19) . . . . 85.4(2) no Cl(1) Pt(1) P(2) C(27) . . . . -35.2(2) no Cl(2) Pt(1) P(1) C(1) . . . . -158.24(15) no Cl(2) Pt(1) P(1) C(3) . . . . -34.3(2) no Cl(2) Pt(1) P(1) C(11) . . . . 85.2(2) no Cl(2) Pt(1) P(2) C(2) . . . . 93.7(4) no Cl(2) Pt(1) P(2) C(19) . . . . -21.0(5) no Cl(2) Pt(1) P(2) C(27) . . . . -141.6(4) no P(1) Pt(1) P(2) C(2) . . . . 12.09(14) no P(1) Pt(1) P(2) C(19) . . . . -102.6(2) no P(1) Pt(1) P(2) C(27) . . . . 136.8(2) no P(1) C(1) C(2) P(2) . . . . 54.8(4) no P(1) C(3) C(4) N(1) . . . . 2.6(9) no P(1) C(3) C(4) C(5) . . . . -179.5(5) no P(1) C(3) C(8) C(7) . . . . 180.0(4) no P(1) C(11) C(12) N(2) . . . . 7.3(9) no P(1) C(11) C(12) C(13) . . . . -169.4(5) no P(1) C(11) C(16) C(15) . . . . 172.4(5) no P(2) Pt(1) P(1) C(1) . . . . 13.93(15) no P(2) Pt(1) P(1) C(3) . . . . 137.9(2) no P(2) Pt(1) P(1) C(11) . . . . -102.6(3) no P(2) C(19) C(20) N(3) . . . . 6.8(10) no P(2) C(19) C(20) C(21) . . . . -168.9(5) no P(2) C(19) C(24) C(23) . . . . 172.2(4) no P(2) C(27) C(28) N(4) . . . . 11.1(9) no P(2) C(27) C(28) C(29) . . . . -169.7(4) no P(2) C(27) C(32) C(31) . . . . 174.4(4) no N(1) C(4) C(3) C(8) . . . . -175.7(6) no N(1) C(4) C(5) C(6) . . . . 177.1(7) no N(2) C(12) C(11) C(16) . . . . -175.7(6) no N(2) C(12) C(13) C(14) . . . . 178.0(6) no N(3) C(20) C(19) C(24) . . . . -178.3(6) no N(3) C(20) C(21) C(22) . . . . 179.2(6) no N(4) C(28) C(27) C(32) . . . . -170.4(6) no N(4) C(28) C(29) C(30) . . . . 171.8(7) no C(1) P(1) C(3) C(4) . . . . 59.4(5) no C(1) P(1) C(3) C(8) . . . . -122.3(4) no C(1) P(1) C(11) C(12) . . . . 20.9(7) no C(1) P(1) C(11) C(16) . . . . -156.1(4) no C(1) C(2) P(2) C(19) . . . . 74.9(4) no C(1) C(2) P(2) C(27) . . . . -171.1(3) no C(2) P(2) C(19) C(20) . . . . 33.6(6) no C(2) P(2) C(19) C(24) . . . . -141.5(5) no C(2) P(2) C(27) C(28) . . . . 43.0(5) no C(2) P(2) C(27) C(32) . . . . -135.6(4) no C(2) C(1) P(1) C(3) . . . . -174.3(3) no C(2) C(1) P(1) C(11) . . . . 70.8(4) no C(3) P(1) C(11) C(12) . . . . -96.4(6) no C(3) P(1) C(11) C(16) . . . . 86.6(5) no C(3) C(4) N(1) C(9) . . . . -121.6(6) no C(3) C(4) N(1) C(10) . . . . 111.6(6) no C(3) C(4) C(5) C(6) . . . . -0.7(9) no C(3) C(8) C(7) C(6) . . . . -0.2(8) no C(4) C(3) P(1) C(11) . . . . 176.7(5) no C(4) C(3) C(8) C(7) . . . . -1.7(8) no C(4) C(5) C(6) C(7) . . . . -1.2(9) no C(5) C(4) N(1) C(9) . . . . 60.5(9) no C(5) C(4) N(1) C(10) . . . . -66.3(9) no C(5) C(4) C(3) C(8) . . . . 2.2(9) no C(5) C(6) C(7) C(8) . . . . 1.7(9) no C(8) C(3) P(1) C(11) . . . . -5.1(5) no C(11) C(12) N(2) C(17) . . . . 73.9(8) no C(11) C(12) N(2) C(18) . . . . -157.0(6) no C(11) C(12) C(13) C(14) . . . . -5.3(9) no C(11) C(16) C(15) C(14) . . . . -0.2(9) no C(12) C(11) C(16) C(15) . . . . -5.0(9) no C(12) C(13) C(14) C(15) . . . . -0.2(9) no C(13) C(12) N(2) C(17) . . . . -109.4(6) no C(13) C(12) N(2) C(18) . . . . 19.7(9) no C(13) C(12) C(11) C(16) . . . . 7.7(9) no C(13) C(14) C(15) C(16) . . . . 3.0(9) no C(19) P(2) C(27) C(28) . . . . 157.4(5) no C(19) P(2) C(27) C(32) . . . . -21.2(5) no C(19) C(20) N(3) C(25) . . . . 79.5(9) no C(19) C(20) N(3) C(26) . . . . -149.3(7) no C(19) C(20) C(21) C(22) . . . . -4.8(9) no C(19) C(24) C(23) C(22) . . . . -0.9(9) no C(20) C(19) P(2) C(27) . . . . -83.5(6) no C(20) C(19) C(24) C(23) . . . . -3.3(9) no C(20) C(21) C(22) C(23) . . . . 0.8(10) no C(21) C(20) N(3) C(25) . . . . -104.8(7) no C(21) C(20) N(3) C(26) . . . . 26.4(10) no C(21) C(20) C(19) C(24) . . . . 5.9(9) no C(21) C(22) C(23) C(24) . . . . 2.1(9) no C(24) C(19) P(2) C(27) . . . . 101.4(5) no C(27) C(28) N(4) C(33) . . . . 90.7(7) no C(27) C(28) N(4) C(34) . . . . -139.8(6) no C(27) C(28) C(29) C(30) . . . . -7.4(9) no C(27) C(32) C(31) C(30) . . . . -2.2(8) no C(28) C(27) C(32) C(31) . . . . -4.2(8) no C(28) C(29) C(30) C(31) . . . . 1.0(9) no C(29) C(28) N(4) C(33) . . . . -88.5(8) no C(29) C(28) N(4) C(34) . . . . 41.0(9) no C(29) C(28) C(27) C(32) . . . . 8.9(9) no C(29) C(30) C(31) C(32) . . . . 3.7(9) no _journal_paper_doi 10.1021/ic048639h