data_moret15_ch_07 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H34 N4 O2 Pt S' _chemical_formula_structural ? _chemical_absolute_configuration ? _chemical_formula_sum 'C30 H34 N4 O2 Pt S' _chemical_formula_weight 709.76 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.9605(13) _cell_length_b 7.6043(12) _cell_length_c 22.6425(15) _cell_angle_alpha 90.00 _cell_angle_beta 92.823(11) _cell_angle_gamma 90.00 _cell_volume 2916.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 220(2) _cell_measurement_reflns_used 17508 _cell_measurement_theta_min 2.83 _cell_measurement_theta_max 27.47 _exptl_crystal_description 'Cut fragment' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.616 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1408 _exptl_absorpt_coefficient_mu 4.915 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 220(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa CCD' _diffrn_measurement_method 'CCD' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_reflns_number 10229 _diffrn_reflns_av_R_equivalents 0.0455 _diffrn_reflns_av_sigmaI/netI 0.0524 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.83 _diffrn_reflns_theta_max 27.47 _reflns_number_total 6516 _reflns_number_gt 5480 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo + Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et Al., 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson,1976)' _computing_publication_material 'SHELXL97' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+3.5044P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 'riding' _refine_ls_extinction_method 'SHELXL97' _refine_ls_extinction_coef 0.0008(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 6516 _refine_ls_number_parameters 351 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0538 _refine_ls_R_factor_gt 0.0433 _refine_ls_wR_factor_ref 0.1171 _refine_ls_wR_factor_gt 0.1083 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.025 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.274629(10) 0.17287(2) 0.291609(8) 0.03167(10) Uani 1 d . . . S1 S 0.24949(9) -0.0403(2) 0.35752(6) 0.0473(3) Uani 1 d . . . O20 O 0.8714(3) 0.4370(6) 0.57597(19) 0.0572(11) Uani 1 d . . . O28 O 0.0851(2) 0.4406(5) 0.03735(16) 0.0454(9) Uani 1 d . . . N2 N 0.2965(3) 0.3714(6) 0.23322(18) 0.0348(9) Uani 1 d . . . N5 N 0.3776(2) 0.2830(6) 0.32782(18) 0.0350(9) Uani 1 d . . . N6 N 0.4251(3) 0.2471(6) 0.37474(18) 0.0371(9) Uani 1 d . . . N13 N 0.6049(3) 0.4646(6) 0.4214(2) 0.0442(11) Uani 1 d . . . C3 C 0.3591(3) 0.4667(7) 0.2439(2) 0.0377(11) Uani 1 d . . . C4 C 0.4060(3) 0.4211(7) 0.2973(2) 0.0364(11) Uani 1 d . . . C7 C 0.4848(3) 0.3686(7) 0.3747(2) 0.0371(11) Uani 1 d . . . C8 C 0.4755(3) 0.4812(7) 0.3263(2) 0.0406(12) Uani 1 d . . . C9 C 0.5283(4) 0.6297(10) 0.3102(3) 0.0640(19) Uani 1 d . . . H9A H 0.5617 0.5922 0.2789 0.096 Uiso 1 calc R . . H9B H 0.5611 0.6641 0.3446 0.096 Uiso 1 calc R . . H9C H 0.4965 0.7290 0.2966 0.096 Uiso 1 calc R . . C10 C 0.3827(4) 0.6149(9) 0.2055(3) 0.0544(15) Uani 1 d . . . H10A H 0.3421 0.6336 0.1744 0.082 Uiso 1 calc R . . H10B H 0.4322 0.5865 0.1880 0.082 Uiso 1 calc R . . H10C H 0.3892 0.7208 0.2291 0.082 Uiso 1 calc R . . C11 C 0.5491(3) 0.3539(7) 0.4211(2) 0.0393(12) Uani 1 d . . . C12 C 0.5435(5) 0.2064(11) 0.4640(3) 0.073(2) Uani 1 d . . . H12A H 0.5825 0.1176 0.4559 0.109 Uiso 1 calc R . . H12B H 0.4911 0.1551 0.4602 0.109 Uiso 1 calc R . . H12C H 0.5531 0.2506 0.5039 0.109 Uiso 1 calc R . . C14 C 0.6707(3) 0.4473(7) 0.4624(2) 0.0410(12) Uani 1 d . . . C15 C 0.6778(3) 0.5485(7) 0.5140(2) 0.0409(12) Uani 1 d . . . H15 H 0.6362 0.6239 0.5232 0.049 Uiso 1 calc R . . C16 C 0.7438(3) 0.5404(7) 0.5514(2) 0.0411(12) Uani 1 d . . . H16 H 0.7467 0.6077 0.5862 0.049 Uiso 1 calc R . . C17 C 0.8063(3) 0.4325(7) 0.5376(2) 0.0410(12) Uani 1 d . . . C18 C 0.8012(4) 0.3305(7) 0.4872(3) 0.0471(14) Uani 1 d . . . H18 H 0.8429 0.2556 0.4780 0.057 Uiso 1 calc R . . C19 C 0.7331(4) 0.3402(8) 0.4500(3) 0.0484(15) Uani 1 d . . . H19 H 0.7298 0.2713 0.4155 0.058 Uiso 1 calc R . . C21 C 0.9337(5) 0.3192(11) 0.5637(5) 0.100(4) Uani 1 d . . . H21A H 0.9156 0.1991 0.5679 0.149 Uiso 1 calc R . . H21B H 0.9783 0.3403 0.5913 0.149 Uiso 1 calc R . . H21C H 0.9496 0.3381 0.5236 0.149 Uiso 1 calc R . . C22 C 0.2460(3) 0.3989(7) 0.1806(2) 0.0343(11) Uani 1 d . . . C23 C 0.2675(3) 0.3379(7) 0.1265(3) 0.0406(13) Uani 1 d . . . H23 H 0.3180 0.2893 0.1225 0.049 Uiso 1 calc R . . C24 C 0.2147(3) 0.3480(7) 0.0774(2) 0.0417(13) Uani 1 d . . . H24 H 0.2290 0.3036 0.0407 0.050 Uiso 1 calc R . . C25 C 0.1415(3) 0.4229(6) 0.0828(2) 0.0351(11) Uani 1 d . . . C26 C 0.1200(3) 0.4856(7) 0.1373(2) 0.0427(12) Uani 1 d . . . H26 H 0.0698 0.5356 0.1413 0.051 Uiso 1 calc R . . C27 C 0.1733(3) 0.4741(7) 0.1860(2) 0.0411(12) Uani 1 d . . . H27 H 0.1592 0.5181 0.2228 0.049 Uiso 1 calc R . . C29 C 0.0986(4) 0.3529(9) -0.0166(3) 0.0594(18) Uani 1 d . . . H29A H 0.1455 0.4006 -0.0335 0.089 Uiso 1 calc R . . H29B H 0.0535 0.3700 -0.0440 0.089 Uiso 1 calc R . . H29C H 0.1059 0.2283 -0.0091 0.089 Uiso 1 calc R . . C30 C 0.1744(3) 0.0938(7) 0.2484(2) 0.0425(12) Uani 1 d . . . C31 C 0.1754(4) 0.0108(8) 0.1939(3) 0.0512(15) Uani 1 d . . . H31 H 0.2238 -0.0108 0.1768 0.061 Uiso 1 calc R . . C32 C 0.1043(5) -0.0416(10) 0.1639(3) 0.074(2) Uani 1 d . . . H32 H 0.1057 -0.0974 0.1269 0.088 Uiso 1 calc R . . C33 C 0.0335(5) -0.0117(13) 0.1883(4) 0.087(3) Uani 1 d . . . H33 H -0.0135 -0.0474 0.1681 0.104 Uiso 1 calc R . . C34 C 0.0306(5) 0.0710(15) 0.2427(4) 0.096(3) Uani 1 d . . . H34 H -0.0181 0.0916 0.2596 0.115 Uiso 1 calc R . . C35 C 0.1009(4) 0.1231(10) 0.2719(3) 0.0589(16) Uani 1 d . . . H35 H 0.0989 0.1800 0.3086 0.071 Uiso 1 calc R . . C36 C 0.2250(6) -0.2386(10) 0.3179(3) 0.079(2) Uani 1 d . . . H36A H 0.2658 -0.2643 0.2906 0.118 Uiso 1 calc R . . H36B H 0.1748 -0.2237 0.2960 0.118 Uiso 1 calc R . . H36C H 0.2211 -0.3351 0.3456 0.118 Uiso 1 calc R . . C37 C 0.3402(6) -0.1093(15) 0.3947(6) 0.144(6) Uani 1 d . . . H37A H 0.3305 -0.2118 0.4187 0.215 Uiso 1 calc R . . H37B H 0.3608 -0.0147 0.4197 0.215 Uiso 1 calc R . . H37C H 0.3783 -0.1386 0.3656 0.215 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02943(14) 0.03499(14) 0.03041(13) 0.00175(7) -0.00033(8) -0.00125(7) S1 0.0588(9) 0.0482(7) 0.0344(6) 0.0072(6) -0.0029(6) -0.0150(7) O20 0.052(3) 0.061(3) 0.056(2) -0.011(2) -0.021(2) 0.003(2) O28 0.041(2) 0.052(2) 0.041(2) 0.0014(18) -0.0107(16) 0.0125(18) N2 0.035(2) 0.038(2) 0.031(2) 0.0084(18) -0.0015(17) 0.0034(19) N5 0.032(2) 0.040(2) 0.034(2) 0.0027(19) 0.0019(17) -0.0010(18) N6 0.036(2) 0.044(2) 0.031(2) 0.003(2) -0.0037(17) -0.006(2) N13 0.040(3) 0.045(2) 0.046(2) 0.008(2) -0.0099(19) -0.008(2) C3 0.032(3) 0.041(3) 0.039(3) 0.005(2) -0.004(2) -0.001(2) C4 0.031(3) 0.045(3) 0.032(2) 0.004(2) -0.003(2) -0.004(2) C7 0.034(3) 0.044(3) 0.034(3) 0.001(2) -0.001(2) -0.002(2) C8 0.032(3) 0.048(3) 0.042(3) 0.005(2) -0.002(2) -0.008(2) C9 0.043(4) 0.080(4) 0.068(4) 0.027(4) -0.010(3) -0.022(3) C10 0.050(4) 0.059(3) 0.053(3) 0.018(3) -0.008(3) -0.011(3) C11 0.037(3) 0.051(3) 0.030(2) 0.002(2) 0.000(2) 0.002(2) C12 0.059(4) 0.092(5) 0.064(4) 0.039(4) -0.021(3) -0.023(4) C14 0.037(3) 0.049(3) 0.036(3) 0.003(2) -0.005(2) -0.004(2) C15 0.037(3) 0.045(3) 0.041(3) 0.003(2) 0.004(2) 0.002(2) C16 0.048(3) 0.041(3) 0.034(2) 0.000(2) -0.002(2) -0.001(2) C17 0.036(3) 0.044(3) 0.042(3) -0.003(2) -0.008(2) -0.005(2) C18 0.043(3) 0.044(3) 0.054(3) -0.013(2) -0.009(3) 0.004(2) C19 0.050(4) 0.054(4) 0.039(3) -0.014(2) -0.011(3) -0.004(3) C21 0.062(5) 0.105(7) 0.125(8) -0.050(6) -0.052(5) 0.024(5) C22 0.031(3) 0.036(2) 0.035(2) 0.009(2) -0.004(2) 0.000(2) C23 0.035(3) 0.045(3) 0.042(3) 0.007(2) 0.002(2) 0.012(2) C24 0.041(3) 0.052(3) 0.032(3) -0.001(2) -0.002(2) 0.007(2) C25 0.035(3) 0.031(2) 0.039(3) 0.002(2) -0.005(2) 0.002(2) C26 0.030(3) 0.049(3) 0.048(3) -0.003(3) -0.005(2) 0.009(2) C27 0.041(3) 0.041(3) 0.041(3) -0.009(2) -0.004(2) 0.010(2) C29 0.059(4) 0.074(4) 0.043(3) -0.008(3) -0.014(3) 0.015(3) C30 0.037(3) 0.044(3) 0.046(3) 0.010(3) -0.007(2) -0.005(2) C31 0.058(4) 0.048(3) 0.046(3) 0.006(3) -0.014(3) -0.007(3) C32 0.094(6) 0.065(4) 0.058(4) 0.011(4) -0.028(4) -0.024(4) C33 0.065(5) 0.118(7) 0.074(5) 0.037(5) -0.032(4) -0.048(5) C34 0.041(4) 0.162(10) 0.084(6) 0.050(6) -0.006(4) -0.030(5) C35 0.045(4) 0.074(4) 0.057(4) 0.012(4) -0.001(3) -0.012(3) C36 0.136(8) 0.050(4) 0.051(4) 0.002(3) -0.004(4) -0.009(5) C37 0.110(8) 0.123(8) 0.188(12) 0.112(9) -0.100(8) -0.065(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C30 2.011(5) . ? Pt1 N2 2.052(4) . ? Pt1 N5 2.069(4) . ? Pt1 S1 2.2583(14) . ? S1 C36 1.793(7) . ? S1 C37 1.795(8) . ? O20 C17 1.372(6) . ? O20 C21 1.422(9) . ? O28 C25 1.377(6) . ? O28 C29 1.419(7) . ? N2 C3 1.299(7) . ? N2 C22 1.448(6) . ? N5 N6 1.330(6) . ? N5 C4 1.358(7) . ? N6 C7 1.370(7) . ? N13 C11 1.266(7) . ? N13 C14 1.423(6) . ? C3 C4 1.456(7) . ? C3 C10 1.490(8) . ? C4 C8 1.398(7) . ? C7 C8 1.393(7) . ? C7 C11 1.482(7) . ? C8 C9 1.498(8) . ? C11 C12 1.491(8) . ? C14 C19 1.375(8) . ? C14 C15 1.398(8) . ? C15 C16 1.371(7) . ? C16 C17 1.389(8) . ? C17 C18 1.378(8) . ? C18 C19 1.397(8) . ? C22 C27 1.370(7) . ? C22 C23 1.377(8) . ? C23 C24 1.394(8) . ? C24 C25 1.376(7) . ? C25 C26 1.389(8) . ? C26 C27 1.393(7) . ? C30 C31 1.386(8) . ? C30 C35 1.397(9) . ? C31 C32 1.411(9) . ? C32 C33 1.365(12) . ? C33 C34 1.385(13) . ? C34 C35 1.393(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C30 Pt1 N2 94.68(19) . . ? C30 Pt1 N5 172.03(19) . . ? N2 Pt1 N5 77.41(17) . . ? C30 Pt1 S1 85.65(16) . . ? N2 Pt1 S1 178.51(13) . . ? N5 Pt1 S1 102.23(12) . . ? C36 S1 C37 99.3(5) . . ? C36 S1 Pt1 108.6(3) . . ? C37 S1 Pt1 109.5(3) . . ? C17 O20 C21 116.3(5) . . ? C25 O28 C29 117.5(4) . . ? C3 N2 C22 121.2(4) . . ? C3 N2 Pt1 117.5(3) . . ? C22 N2 Pt1 121.2(3) . . ? N6 N5 C4 110.4(4) . . ? N6 N5 Pt1 134.4(3) . . ? C4 N5 Pt1 115.2(3) . . ? N5 N6 C7 106.2(4) . . ? C11 N13 C14 120.3(5) . . ? N2 C3 C4 115.5(5) . . ? N2 C3 C10 123.6(5) . . ? C4 C3 C10 120.9(5) . . ? N5 C4 C8 109.1(4) . . ? N5 C4 C3 114.4(4) . . ? C8 C4 C3 136.5(5) . . ? N6 C7 C8 111.1(4) . . ? N6 C7 C11 117.8(5) . . ? C8 C7 C11 130.9(5) . . ? C7 C8 C4 103.2(5) . . ? C7 C8 C9 127.6(5) . . ? C4 C8 C9 129.3(5) . . ? N13 C11 C7 118.6(5) . . ? N13 C11 C12 124.7(5) . . ? C7 C11 C12 116.8(5) . . ? C19 C14 C15 117.5(5) . . ? C19 C14 N13 120.5(5) . . ? C15 C14 N13 121.8(5) . . ? C16 C15 C14 121.6(5) . . ? C15 C16 C17 119.8(5) . . ? O20 C17 C18 123.7(5) . . ? O20 C17 C16 116.3(5) . . ? C18 C17 C16 120.0(5) . . ? C17 C18 C19 119.1(6) . . ? C14 C19 C18 122.0(5) . . ? C27 C22 C23 120.0(5) . . ? C27 C22 N2 119.0(5) . . ? C23 C22 N2 120.8(5) . . ? C22 C23 C24 120.1(5) . . ? C25 C24 C23 120.0(5) . . ? C24 C25 O28 124.8(5) . . ? C24 C25 C26 119.9(5) . . ? O28 C25 C26 115.3(4) . . ? C25 C26 C27 119.5(5) . . ? C22 C27 C26 120.5(5) . . ? C31 C30 C35 117.4(5) . . ? C31 C30 Pt1 121.5(4) . . ? C35 C30 Pt1 121.1(5) . . ? C30 C31 C32 120.7(7) . . ? C33 C32 C31 120.4(7) . . ? C32 C33 C34 120.4(7) . . ? C33 C34 C35 118.9(8) . . ? C34 C35 C30 122.2(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C30 Pt1 S1 C36 47.3(4) . . . . ? N2 Pt1 S1 C36 150(5) . . . . ? N5 Pt1 S1 C36 -133.8(4) . . . . ? C30 Pt1 S1 C37 154.8(6) . . . . ? N2 Pt1 S1 C37 -102(5) . . . . ? N5 Pt1 S1 C37 -26.4(5) . . . . ? C30 Pt1 N2 C3 179.5(4) . . . . ? N5 Pt1 N2 C3 0.5(4) . . . . ? S1 Pt1 N2 C3 77(5) . . . . ? C30 Pt1 N2 C22 -3.4(4) . . . . ? N5 Pt1 N2 C22 177.6(4) . . . . ? S1 Pt1 N2 C22 -106(5) . . . . ? C30 Pt1 N5 N6 175.0(14) . . . . ? N2 Pt1 N5 N6 -178.0(5) . . . . ? S1 Pt1 N5 N6 3.5(5) . . . . ? C30 Pt1 N5 C4 -6.9(17) . . . . ? N2 Pt1 N5 C4 0.0(4) . . . . ? S1 Pt1 N5 C4 -178.5(4) . . . . ? C4 N5 N6 C7 1.3(6) . . . . ? Pt1 N5 N6 C7 179.4(4) . . . . ? C22 N2 C3 C4 -178.0(5) . . . . ? Pt1 N2 C3 C4 -0.9(6) . . . . ? C22 N2 C3 C10 2.8(8) . . . . ? Pt1 N2 C3 C10 179.9(5) . . . . ? N6 N5 C4 C8 -1.0(6) . . . . ? Pt1 N5 C4 C8 -179.5(4) . . . . ? N6 N5 C4 C3 178.1(5) . . . . ? Pt1 N5 C4 C3 -0.5(6) . . . . ? N2 C3 C4 N5 0.9(7) . . . . ? C10 C3 C4 N5 -179.8(5) . . . . ? N2 C3 C4 C8 179.6(6) . . . . ? C10 C3 C4 C8 -1.1(10) . . . . ? N5 N6 C7 C8 -1.1(6) . . . . ? N5 N6 C7 C11 -177.1(5) . . . . ? N6 C7 C8 C4 0.5(6) . . . . ? C11 C7 C8 C4 175.8(6) . . . . ? N6 C7 C8 C9 -179.4(6) . . . . ? C11 C7 C8 C9 -4.1(11) . . . . ? N5 C4 C8 C7 0.3(6) . . . . ? C3 C4 C8 C7 -178.5(6) . . . . ? N5 C4 C8 C9 -179.8(6) . . . . ? C3 C4 C8 C9 1.4(12) . . . . ? C14 N13 C11 C7 -175.3(5) . . . . ? C14 N13 C11 C12 3.9(9) . . . . ? N6 C7 C11 N13 179.6(5) . . . . ? C8 C7 C11 N13 4.6(9) . . . . ? N6 C7 C11 C12 0.3(8) . . . . ? C8 C7 C11 C12 -174.8(7) . . . . ? C11 N13 C14 C19 84.7(7) . . . . ? C11 N13 C14 C15 -100.8(7) . . . . ? C19 C14 C15 C16 -0.7(8) . . . . ? N13 C14 C15 C16 -175.4(5) . . . . ? C14 C15 C16 C17 1.4(8) . . . . ? C21 O20 C17 C18 -4.4(10) . . . . ? C21 O20 C17 C16 176.6(7) . . . . ? C15 C16 C17 O20 177.5(5) . . . . ? C15 C16 C17 C18 -1.6(9) . . . . ? O20 C17 C18 C19 -177.9(6) . . . . ? C16 C17 C18 C19 1.1(9) . . . . ? C15 C14 C19 C18 0.3(9) . . . . ? N13 C14 C19 C18 175.0(6) . . . . ? C17 C18 C19 C14 -0.5(10) . . . . ? C3 N2 C22 C27 -108.0(6) . . . . ? Pt1 N2 C22 C27 75.0(6) . . . . ? C3 N2 C22 C23 77.2(7) . . . . ? Pt1 N2 C22 C23 -99.8(5) . . . . ? C27 C22 C23 C24 -1.8(8) . . . . ? N2 C22 C23 C24 172.9(5) . . . . ? C22 C23 C24 C25 1.6(8) . . . . ? C23 C24 C25 O28 179.6(5) . . . . ? C23 C24 C25 C26 -1.1(8) . . . . ? C29 O28 C25 C24 9.7(8) . . . . ? C29 O28 C25 C26 -169.7(5) . . . . ? C24 C25 C26 C27 0.8(8) . . . . ? O28 C25 C26 C27 -179.8(5) . . . . ? C23 C22 C27 C26 1.5(8) . . . . ? N2 C22 C27 C26 -173.3(5) . . . . ? C25 C26 C27 C22 -1.0(8) . . . . ? N2 Pt1 C30 C31 70.0(5) . . . . ? N5 Pt1 C30 C31 76.8(16) . . . . ? S1 Pt1 C30 C31 -111.5(5) . . . . ? N2 Pt1 C30 C35 -109.0(5) . . . . ? N5 Pt1 C30 C35 -102.2(15) . . . . ? S1 Pt1 C30 C35 69.5(5) . . . . ? C35 C30 C31 C32 -0.1(9) . . . . ? Pt1 C30 C31 C32 -179.1(5) . . . . ? C30 C31 C32 C33 -0.2(11) . . . . ? C31 C32 C33 C34 0.2(13) . . . . ? C32 C33 C34 C35 0.1(14) . . . . ? C33 C34 C35 C30 -0.5(13) . . . . ? C31 C30 C35 C34 0.5(10) . . . . ? Pt1 C30 C35 C34 179.5(6) . . . . ? _diffrn_measured_fraction_theta_max .977 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full .977 _refine_diff_density_max 2.191 _refine_diff_density_min -1.673 _refine_diff_density_rms .164 #===END data_moret16_ch_07 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H38 N4 Pt S' _chemical_formula_structural ? _chemical_absolute_configuration ? _chemical_formula_sum 'C32 H38 N4 Pt S' _chemical_formula_weight 705.81 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.8393(14) _cell_length_b 13.7453(17) _cell_length_c 14.5500(17) _cell_angle_alpha 94.905(12) _cell_angle_beta 97.696(12) _cell_angle_gamma 97.360(13) _cell_volume 1532.5(4) _cell_formula_units_Z 2 _cell_measurement_temperature 220(2) _cell_measurement_reflns_used 10970 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.12 _exptl_crystal_description 'Cut fragment' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.530 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 704 _exptl_absorpt_coefficient_mu 4.672 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 220(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa CCD' _diffrn_measurement_method 'CCD' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_reflns_number 11179 _diffrn_reflns_av_R_equivalents 0.0456 _diffrn_reflns_av_sigmaI/netI 0.0550 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 27.12 _reflns_number_total 6719 _reflns_number_gt 5920 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo + Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et Al., 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson,1976)' _computing_publication_material 'SHELXL97' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+6.1187P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 'riding' _refine_ls_extinction_method 'SHELXL97' _refine_ls_extinction_coef 0.0030(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 6719 _refine_ls_number_parameters 353 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0599 _refine_ls_R_factor_gt 0.0501 _refine_ls_wR_factor_ref 0.1244 _refine_ls_wR_factor_gt 0.1182 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.095 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.003 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.50706(3) 0.322574(18) 0.746990(17) 0.04191(9) Uani 1 d . . . S1 S 0.5539(3) 0.48648(16) 0.73360(19) 0.0730(6) Uani 1 d . . . N2 N 0.4848(6) 0.1739(4) 0.7628(3) 0.0342(10) Uani 1 d . . . N5 N 0.6641(6) 0.2722(4) 0.6542(3) 0.0372(11) Uani 1 d . . . N6 N 0.7518(7) 0.3123(4) 0.5921(4) 0.0397(11) Uani 1 d . . . N13 N 0.9547(6) 0.1895(4) 0.4172(3) 0.0379(11) Uani 1 d . . . C3 C 0.5677(7) 0.1216(5) 0.7109(4) 0.0344(12) Uani 1 d . . . C4 C 0.6595(7) 0.1722(4) 0.6450(4) 0.0335(12) Uani 1 d . . . C7 C 0.8032(7) 0.2366(4) 0.5402(4) 0.0331(12) Uani 1 d . . . C8 C 0.7473(7) 0.1450(5) 0.5718(4) 0.0343(12) Uani 1 d . . . C9 C 0.7721(9) 0.0445(5) 0.5324(4) 0.0436(14) Uani 1 d . . . H9A H 0.8184 0.0086 0.5823 0.065 Uiso 1 calc R . . H9B H 0.8527 0.0506 0.4874 0.065 Uiso 1 calc R . . H9C H 0.6612 0.0091 0.5019 0.065 Uiso 1 calc R . . C10 C 0.5716(8) 0.0134(5) 0.7172(5) 0.0410(14) Uani 1 d . . . H10A H 0.5277 -0.0051 0.7734 0.062 Uiso 1 calc R . . H10B H 0.6902 -0.0004 0.7190 0.062 Uiso 1 calc R . . H10C H 0.4994 -0.0241 0.6631 0.062 Uiso 1 calc R . . C11 C 0.9082(7) 0.2597(5) 0.4670(4) 0.0371(13) Uani 1 d . . . C12 C 0.9593(11) 0.3676(5) 0.4583(6) 0.063(2) Uani 1 d . . . H12A H 1.0255 0.3747 0.4069 0.095 Uiso 1 calc R . . H12B H 1.0299 0.3988 0.5157 0.095 Uiso 1 calc R . . H12C H 0.8555 0.3989 0.4468 0.095 Uiso 1 calc R . . C14 C 1.0688(8) 0.2084(4) 0.3505(4) 0.0364(12) Uani 1 d . . . C15 C 1.2483(9) 0.2203(5) 0.3805(5) 0.0429(14) Uani 1 d . . . C16 C 1.3586(9) 0.2297(5) 0.3141(6) 0.0522(17) Uani 1 d . . . H16A H 1.4794 0.2384 0.3332 0.063 Uiso 1 calc R . . C17 C 1.2953(10) 0.2266(6) 0.2194(6) 0.059(2) Uani 1 d . . . H17A H 1.3722 0.2332 0.1753 0.070 Uiso 1 calc R . . C18 C 1.1175(10) 0.2136(6) 0.1916(5) 0.0550(18) Uani 1 d . . . H18A H 1.0743 0.2104 0.1277 0.066 Uiso 1 calc R . . C19 C 1.0010(9) 0.2052(5) 0.2555(4) 0.0476(16) Uani 1 d . . . C20 C 0.8102(11) 0.1922(8) 0.2259(6) 0.073(3) Uani 1 d . . . H20A H 0.7850 0.1769 0.1588 0.109 Uiso 1 calc R . . H20B H 0.7656 0.2525 0.2439 0.109 Uiso 1 calc R . . H20C H 0.7553 0.1385 0.2558 0.109 Uiso 1 calc R . . C21 C 1.3178(10) 0.2246(6) 0.4824(5) 0.0551(18) Uani 1 d . . . H21A H 1.4374 0.2116 0.4895 0.083 Uiso 1 calc R . . H21B H 1.2479 0.1754 0.5107 0.083 Uiso 1 calc R . . H21C H 1.3131 0.2896 0.5129 0.083 Uiso 1 calc R . . C22 C 0.4027(8) 0.1336(4) 0.8360(4) 0.0370(13) Uani 1 d . . . C23 C 0.2277(8) 0.0938(5) 0.8163(5) 0.0446(15) Uani 1 d . . . C24 C 0.1465(10) 0.0605(6) 0.8897(6) 0.0579(19) Uani 1 d . . . H24A H 0.0288 0.0327 0.8780 0.069 Uiso 1 calc R . . C25 C 0.2352(11) 0.0676(6) 0.9784(5) 0.061(2) Uani 1 d . . . H25A H 0.1777 0.0459 1.0272 0.073 Uiso 1 calc R . . C26 C 0.4087(11) 0.1065(6) 0.9959(5) 0.060(2) Uani 1 d . . . H26A H 0.4692 0.1105 1.0567 0.072 Uiso 1 calc R . . C27 C 0.4951(9) 0.1399(5) 0.9251(4) 0.0454(15) Uani 1 d . . . C28 C 0.6848(11) 0.1835(8) 0.9433(6) 0.071(3) Uani 1 d . . . H28A H 0.7321 0.1770 1.0072 0.106 Uiso 1 calc R . . H28B H 0.6961 0.2527 0.9331 0.106 Uiso 1 calc R . . H28C H 0.7479 0.1487 0.9012 0.106 Uiso 1 calc R . . C29 C 0.1287(10) 0.0849(7) 0.7190(6) 0.067(2) Uani 1 d . . . H29A H 0.0050 0.0725 0.7216 0.100 Uiso 1 calc R . . H29B H 0.1623 0.0307 0.6815 0.100 Uiso 1 calc R . . H29C H 0.1553 0.1458 0.6913 0.100 Uiso 1 calc R . . C30 C 0.3331(9) 0.3515(5) 0.8335(5) 0.0481(16) Uani 1 d . . . C31 C 0.1569(11) 0.3406(7) 0.8009(6) 0.064(2) Uani 1 d . . . H31A H 0.1197 0.3229 0.7368 0.077 Uiso 1 calc R . . C32 C 0.0335(11) 0.3544(8) 0.8580(7) 0.074(3) Uani 1 d . . . H32A H -0.0851 0.3458 0.8331 0.089 Uiso 1 calc R . . C33 C 0.0855(13) 0.3808(8) 0.9514(8) 0.084(3) Uani 1 d . . . H33A H 0.0030 0.3916 0.9911 0.101 Uiso 1 calc R . . C34 C 0.2547(14) 0.3910(9) 0.9858(7) 0.085(3) Uani 1 d . . . H34A H 0.2894 0.4085 1.0501 0.102 Uiso 1 calc R . . C35 C 0.3828(12) 0.3762(7) 0.9281(6) 0.070(2) Uani 1 d . . . H35A H 0.5006 0.3830 0.9541 0.083 Uiso 1 calc R . . C36 C 0.489(2) 0.4950(11) 0.6183(12) 0.151(6) Uani 1 d . . . H36A H 0.5325 0.5599 0.6028 0.227 Uiso 1 calc R . . H36B H 0.3628 0.4847 0.6055 0.227 Uiso 1 calc R . . H36C H 0.5341 0.4451 0.5809 0.227 Uiso 1 calc R . . C37 C 0.7755(15) 0.5207(7) 0.7320(9) 0.099(4) Uani 1 d . . . H37A H 0.8129 0.4799 0.6829 0.148 Uiso 1 calc R . . H37B H 0.8402 0.5119 0.7917 0.148 Uiso 1 calc R . . H37C H 0.7966 0.5894 0.7205 0.148 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.05023(15) 0.03930(14) 0.04330(14) 0.00705(9) 0.02631(10) 0.01100(10) S1 0.0862(14) 0.0462(11) 0.1021(17) 0.0164(10) 0.0567(13) 0.0175(10) N2 0.033(2) 0.039(3) 0.034(2) 0.008(2) 0.0110(19) 0.006(2) N5 0.043(3) 0.036(3) 0.037(2) 0.006(2) 0.020(2) 0.006(2) N6 0.048(3) 0.036(3) 0.042(3) 0.010(2) 0.025(2) 0.006(2) N13 0.040(2) 0.043(3) 0.032(2) 0.000(2) 0.016(2) 0.001(2) C3 0.030(3) 0.042(3) 0.032(3) 0.004(2) 0.007(2) 0.005(2) C4 0.033(3) 0.038(3) 0.031(3) 0.006(2) 0.010(2) 0.003(2) C7 0.034(3) 0.037(3) 0.032(3) 0.007(2) 0.012(2) 0.007(2) C8 0.029(2) 0.043(3) 0.034(3) 0.007(2) 0.012(2) 0.007(2) C9 0.052(3) 0.044(3) 0.040(3) 0.005(3) 0.020(3) 0.010(3) C10 0.048(3) 0.037(3) 0.045(3) 0.009(3) 0.024(3) 0.012(3) C11 0.033(3) 0.045(3) 0.035(3) 0.008(2) 0.011(2) 0.005(2) C12 0.081(5) 0.036(4) 0.086(5) 0.010(3) 0.057(4) 0.009(3) C14 0.041(3) 0.032(3) 0.038(3) 0.001(2) 0.018(2) 0.003(2) C15 0.049(3) 0.036(3) 0.048(3) 0.002(3) 0.017(3) 0.012(3) C16 0.044(3) 0.045(4) 0.073(5) -0.001(3) 0.030(3) 0.009(3) C17 0.069(4) 0.049(4) 0.067(5) 0.002(3) 0.048(4) 0.007(3) C18 0.074(5) 0.054(4) 0.040(3) -0.002(3) 0.030(3) 0.001(4) C19 0.054(4) 0.053(4) 0.036(3) -0.002(3) 0.017(3) 0.004(3) C20 0.057(5) 0.106(7) 0.048(4) -0.003(4) 0.003(4) 0.001(5) C21 0.049(4) 0.059(4) 0.061(4) 0.004(3) 0.011(3) 0.021(3) C22 0.041(3) 0.034(3) 0.040(3) 0.005(2) 0.018(2) 0.011(2) C23 0.040(3) 0.046(4) 0.050(4) 0.005(3) 0.019(3) 0.003(3) C24 0.049(4) 0.058(4) 0.074(5) 0.011(4) 0.036(4) 0.002(3) C25 0.078(5) 0.063(5) 0.052(4) 0.016(3) 0.042(4) 0.007(4) C26 0.071(5) 0.076(5) 0.038(3) 0.013(3) 0.020(3) 0.007(4) C27 0.051(3) 0.052(4) 0.035(3) 0.006(3) 0.010(3) 0.009(3) C28 0.057(4) 0.103(7) 0.046(4) 0.016(4) -0.002(4) -0.008(5) C29 0.040(4) 0.093(6) 0.063(5) 0.013(4) 0.006(3) -0.005(4) C30 0.052(4) 0.046(4) 0.054(4) 0.005(3) 0.029(3) 0.014(3) C31 0.063(4) 0.072(5) 0.065(5) 0.005(4) 0.026(4) 0.020(4) C32 0.051(4) 0.088(7) 0.091(6) 0.007(5) 0.032(4) 0.019(4) C33 0.081(6) 0.083(7) 0.100(7) 0.000(5) 0.064(6) 0.014(5) C34 0.090(7) 0.110(8) 0.061(5) -0.011(5) 0.042(5) 0.014(6) C35 0.071(5) 0.094(7) 0.047(4) -0.004(4) 0.026(4) 0.014(5) C36 0.142(13) 0.086(10) 0.203(15) -0.039(9) -0.035(12) 0.028(9) C37 0.120(8) 0.041(5) 0.149(10) 0.001(5) 0.085(8) 0.000(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C30 2.028(6) . ? Pt1 N2 2.064(5) . ? Pt1 N5 2.079(5) . ? Pt1 S1 2.265(2) . ? S1 C36 1.706(17) . ? S1 C37 1.744(11) . ? N2 C3 1.291(7) . ? N2 C22 1.432(7) . ? N5 N6 1.322(7) . ? N5 C4 1.364(8) . ? N6 C7 1.367(8) . ? N13 C11 1.277(8) . ? N13 C14 1.423(7) . ? C3 C4 1.447(8) . ? C3 C10 1.501(9) . ? C4 C8 1.394(8) . ? C7 C8 1.415(8) . ? C7 C11 1.463(7) . ? C8 C9 1.496(9) . ? C11 C12 1.507(9) . ? C14 C15 1.401(9) . ? C14 C19 1.407(9) . ? C15 C16 1.383(9) . ? C15 C21 1.504(10) . ? C16 C17 1.395(11) . ? C17 C18 1.383(11) . ? C18 C19 1.390(9) . ? C19 C20 1.484(11) . ? C22 C27 1.389(9) . ? C22 C23 1.392(9) . ? C23 C24 1.394(9) . ? C23 C29 1.508(10) . ? C24 C25 1.372(12) . ? C25 C26 1.378(11) . ? C26 C27 1.385(9) . ? C27 C28 1.510(10) . ? C30 C35 1.381(11) . ? C30 C31 1.383(11) . ? C31 C32 1.378(11) . ? C32 C33 1.369(14) . ? C33 C34 1.339(14) . ? C34 C35 1.415(11) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C30 Pt1 N2 94.8(2) . . ? C30 Pt1 N5 171.5(2) . . ? N2 Pt1 N5 77.80(19) . . ? C30 Pt1 S1 87.6(2) . . ? N2 Pt1 S1 175.53(14) . . ? N5 Pt1 S1 100.04(15) . . ? C36 S1 C37 96.4(8) . . ? C36 S1 Pt1 104.0(5) . . ? C37 S1 Pt1 108.3(4) . . ? C3 N2 C22 121.4(5) . . ? C3 N2 Pt1 116.3(4) . . ? C22 N2 Pt1 121.7(4) . . ? N6 N5 C4 110.5(5) . . ? N6 N5 Pt1 134.9(4) . . ? C4 N5 Pt1 113.9(4) . . ? N5 N6 C7 106.8(5) . . ? C11 N13 C14 121.4(5) . . ? N2 C3 C4 116.7(5) . . ? N2 C3 C10 122.9(5) . . ? C4 C3 C10 120.4(5) . . ? N5 C4 C8 109.3(5) . . ? N5 C4 C3 114.6(5) . . ? C8 C4 C3 136.1(6) . . ? N6 C7 C8 110.7(5) . . ? N6 C7 C11 118.9(5) . . ? C8 C7 C11 130.3(5) . . ? C4 C8 C7 102.7(5) . . ? C4 C8 C9 129.6(5) . . ? C7 C8 C9 127.6(5) . . ? N13 C11 C7 119.4(6) . . ? N13 C11 C12 124.4(5) . . ? C7 C11 C12 116.1(6) . . ? C15 C14 C19 121.4(6) . . ? C15 C14 N13 118.4(5) . . ? C19 C14 N13 120.0(5) . . ? C16 C15 C14 118.2(6) . . ? C16 C15 C21 121.4(6) . . ? C14 C15 C21 120.4(6) . . ? C15 C16 C17 121.8(7) . . ? C18 C17 C16 118.9(6) . . ? C17 C18 C19 121.7(7) . . ? C18 C19 C14 118.1(6) . . ? C18 C19 C20 121.8(7) . . ? C14 C19 C20 120.1(6) . . ? C27 C22 C23 121.8(6) . . ? C27 C22 N2 119.8(5) . . ? C23 C22 N2 118.4(5) . . ? C22 C23 C24 117.7(6) . . ? C22 C23 C29 121.6(6) . . ? C24 C23 C29 120.6(6) . . ? C25 C24 C23 121.3(7) . . ? C24 C25 C26 119.9(6) . . ? C25 C26 C27 120.9(7) . . ? C26 C27 C22 118.5(6) . . ? C26 C27 C28 121.6(6) . . ? C22 C27 C28 120.0(6) . . ? C35 C30 C31 116.8(7) . . ? C35 C30 Pt1 121.9(6) . . ? C31 C30 Pt1 121.1(6) . . ? C32 C31 C30 123.1(8) . . ? C33 C32 C31 119.2(8) . . ? C34 C33 C32 119.5(8) . . ? C33 C34 C35 121.9(9) . . ? C30 C35 C34 119.5(8) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C30 Pt1 S1 C36 -117.2(7) . . . . ? N2 Pt1 S1 C36 119.9(19) . . . . ? N5 Pt1 S1 C36 59.1(6) . . . . ? C30 Pt1 S1 C37 141.0(5) . . . . ? N2 Pt1 S1 C37 18.2(19) . . . . ? N5 Pt1 S1 C37 -42.7(5) . . . . ? C30 Pt1 N2 C3 174.3(4) . . . . ? N5 Pt1 N2 C3 -1.5(4) . . . . ? S1 Pt1 N2 C3 -63.1(19) . . . . ? C30 Pt1 N2 C22 -14.2(5) . . . . ? N5 Pt1 N2 C22 170.1(5) . . . . ? S1 Pt1 N2 C22 108.5(17) . . . . ? C30 Pt1 N5 N6 145.0(16) . . . . ? N2 Pt1 N5 N6 175.0(6) . . . . ? S1 Pt1 N5 N6 -9.0(6) . . . . ? C30 Pt1 N5 C4 -24.4(19) . . . . ? N2 Pt1 N5 C4 5.6(4) . . . . ? S1 Pt1 N5 C4 -178.4(4) . . . . ? C4 N5 N6 C7 1.0(7) . . . . ? Pt1 N5 N6 C7 -168.7(4) . . . . ? C22 N2 C3 C4 -174.3(5) . . . . ? Pt1 N2 C3 C4 -2.7(6) . . . . ? C22 N2 C3 C10 5.5(8) . . . . ? Pt1 N2 C3 C10 177.1(4) . . . . ? N6 N5 C4 C8 -0.8(7) . . . . ? Pt1 N5 C4 C8 171.1(4) . . . . ? N6 N5 C4 C3 179.3(5) . . . . ? Pt1 N5 C4 C3 -8.7(6) . . . . ? N2 C3 C4 N5 7.7(7) . . . . ? C10 C3 C4 N5 -172.1(5) . . . . ? N2 C3 C4 C8 -172.1(6) . . . . ? C10 C3 C4 C8 8.1(10) . . . . ? N5 N6 C7 C8 -0.8(7) . . . . ? N5 N6 C7 C11 -178.3(5) . . . . ? N5 C4 C8 C7 0.3(6) . . . . ? C3 C4 C8 C7 -179.9(6) . . . . ? N5 C4 C8 C9 -177.4(6) . . . . ? C3 C4 C8 C9 2.3(11) . . . . ? N6 C7 C8 C4 0.2(6) . . . . ? C11 C7 C8 C4 177.4(6) . . . . ? N6 C7 C8 C9 178.1(6) . . . . ? C11 C7 C8 C9 -4.8(10) . . . . ? C14 N13 C11 C7 -174.6(5) . . . . ? C14 N13 C11 C12 3.1(10) . . . . ? N6 C7 C11 N13 -178.9(6) . . . . ? C8 C7 C11 N13 4.1(10) . . . . ? N6 C7 C11 C12 3.1(9) . . . . ? C8 C7 C11 C12 -173.8(7) . . . . ? C11 N13 C14 C15 86.7(8) . . . . ? C11 N13 C14 C19 -99.5(7) . . . . ? C19 C14 C15 C16 0.4(9) . . . . ? N13 C14 C15 C16 174.2(6) . . . . ? C19 C14 C15 C21 179.4(6) . . . . ? N13 C14 C15 C21 -6.9(9) . . . . ? C14 C15 C16 C17 -0.6(10) . . . . ? C21 C15 C16 C17 -179.5(7) . . . . ? C15 C16 C17 C18 -0.1(11) . . . . ? C16 C17 C18 C19 1.0(11) . . . . ? C17 C18 C19 C14 -1.2(11) . . . . ? C17 C18 C19 C20 179.4(8) . . . . ? C15 C14 C19 C18 0.4(10) . . . . ? N13 C14 C19 C18 -173.3(6) . . . . ? C15 C14 C19 C20 179.8(7) . . . . ? N13 C14 C19 C20 6.2(10) . . . . ? C3 N2 C22 C27 90.0(7) . . . . ? Pt1 N2 C22 C27 -81.1(7) . . . . ? C3 N2 C22 C23 -93.6(7) . . . . ? Pt1 N2 C22 C23 95.3(6) . . . . ? C27 C22 C23 C24 0.3(10) . . . . ? N2 C22 C23 C24 -176.0(6) . . . . ? C27 C22 C23 C29 -178.5(7) . . . . ? N2 C22 C23 C29 5.1(10) . . . . ? C22 C23 C24 C25 0.7(11) . . . . ? C29 C23 C24 C25 179.6(8) . . . . ? C23 C24 C25 C26 -1.2(13) . . . . ? C24 C25 C26 C27 0.7(13) . . . . ? C25 C26 C27 C22 0.3(12) . . . . ? C25 C26 C27 C28 179.5(9) . . . . ? C23 C22 C27 C26 -0.8(11) . . . . ? N2 C22 C27 C26 175.5(6) . . . . ? C23 C22 C27 C28 180.0(7) . . . . ? N2 C22 C27 C28 -3.8(10) . . . . ? N2 Pt1 C30 C35 88.9(7) . . . . ? N5 Pt1 C30 C35 118.2(16) . . . . ? S1 Pt1 C30 C35 -87.4(7) . . . . ? N2 Pt1 C30 C31 -86.5(6) . . . . ? N5 Pt1 C30 C31 -57(2) . . . . ? S1 Pt1 C30 C31 97.3(6) . . . . ? C35 C30 C31 C32 0.9(13) . . . . ? Pt1 C30 C31 C32 176.5(7) . . . . ? C30 C31 C32 C33 0.4(15) . . . . ? C31 C32 C33 C34 -1.1(16) . . . . ? C32 C33 C34 C35 0.6(18) . . . . ? C31 C30 C35 C34 -1.5(13) . . . . ? Pt1 C30 C35 C34 -177.0(8) . . . . ? C33 C34 C35 C30 0.8(17) . . . . ? _diffrn_measured_fraction_theta_max .992 _diffrn_reflns_theta_full 27.12 _diffrn_measured_fraction_theta_full .992 _refine_diff_density_max 2.081 _refine_diff_density_min -1.708 _refine_diff_density_rms .137 #===END data_moret17_ch_07 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60 H68 Cu N8 O4 Pt2 S2, C6 H6, Cl2 Cu' _chemical_formula_structural ? _chemical_absolute_configuration ? _chemical_formula_sum 'C66 H74 Cl2 Cu2 N8 O4 Pt2 S2' _chemical_formula_weight 1695.63 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 24.8131(13) _cell_length_b 15.2421(12) _cell_length_c 17.6737(15) _cell_angle_alpha 90.00 _cell_angle_beta 96.919(13) _cell_angle_gamma 90.00 _cell_volume 6635.6(9) _cell_formula_units_Z 4 _cell_measurement_temperature 220(2) _cell_measurement_reflns_used 8997 _cell_measurement_theta_min 1.34 _cell_measurement_theta_max 26.35 _exptl_crystal_description 'Cut fragment' _exptl_crystal_colour orange _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.697 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3352 _exptl_absorpt_coefficient_mu 5.032 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min .6331 _exptl_absorpt_correction_T_max .9061 _exptl_absorpt_process_details 'Blessing R.H. 1987' _exptl_special_details ; ? ; _diffrn_ambient_temperature 220(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa CCD' _diffrn_measurement_method 'CCD' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_reflns_number 25361 _diffrn_reflns_av_R_equivalents 0.0908 _diffrn_reflns_av_sigmaI/netI 0.0996 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.34 _diffrn_reflns_theta_max 26.35 _reflns_number_total 13371 _reflns_number_gt 9026 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo + Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et Al., 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson,1976)' _computing_publication_material 'SHELXL97' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 'riding' _refine_ls_extinction_method 'SHELXL97' _refine_ls_extinction_coef 0.00206(12) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 13371 _refine_ls_number_parameters 793 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1106 _refine_ls_R_factor_gt 0.0704 _refine_ls_wR_factor_ref 0.1901 _refine_ls_wR_factor_gt 0.1623 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.080 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.091039(14) 0.67846(2) 0.13940(2) 0.03633(14) Uani 1 d . . . Cu1 Cu 0.0000 0.47674(10) 0.2500 0.0435(4) Uani 1 d . . . S1 S 0.12877(11) 0.58957(16) 0.23372(17) 0.0527(7) Uani 1 d . . . O1 O 0.1224(4) 1.0792(5) -0.0264(5) 0.072(2) Uani 1 d . . . O2 O -0.1514(4) 0.1088(4) 0.3074(5) 0.076(3) Uani 1 d . . . N1 N 0.0193(3) 0.6081(4) 0.1196(4) 0.0392(18) Uani 1 d . . . N2 N -0.0028(3) 0.5375(4) 0.1481(4) 0.0343(16) Uani 1 d . . . N3 N -0.0625(3) 0.4089(4) 0.1880(5) 0.0427(19) Uani 1 d . . . N4 N 0.0504(3) 0.7458(4) 0.0492(5) 0.0398(18) Uani 1 d . . . C1 C 0.1432(7) 0.6519(8) 0.3194(8) 0.086(4) Uani 1 d . . . H1A H 0.1653 0.6172 0.3572 0.130 Uiso 1 calc R . . H1B H 0.1094 0.6674 0.3386 0.130 Uiso 1 calc R . . H1C H 0.1625 0.7049 0.3088 0.130 Uiso 1 calc R . . C2 C 0.1959(5) 0.5611(9) 0.2171(9) 0.083(4) Uani 1 d . . . H2A H 0.2172 0.6141 0.2139 0.125 Uiso 1 calc R . . H2B H 0.1947 0.5289 0.1696 0.125 Uiso 1 calc R . . H2C H 0.2125 0.5249 0.2586 0.125 Uiso 1 calc R . . C3 C -0.0787(4) 0.4392(5) 0.1220(5) 0.036(2) Uani 1 d . . . C4 C -0.0467(4) 0.5148(5) 0.0986(5) 0.0338(19) Uani 1 d . . . C5 C -0.0544(4) 0.5709(6) 0.0366(5) 0.0355(19) Uani 1 d . . . C6 C -0.0113(4) 0.6311(5) 0.0520(5) 0.0341(19) Uani 1 d . . . C7 C 0.0056(4) 0.7124(6) 0.0172(5) 0.0350(19) Uani 1 d . . . C8 C 0.0696(4) 0.8310(6) 0.0254(6) 0.045(2) Uani 1 d . . . C9 C 0.0509(7) 0.9063(7) 0.0567(11) 0.112(7) Uani 1 d . . . H9 H 0.0234 0.9030 0.0889 0.134 Uiso 1 calc R . . C10 C 0.0723(7) 0.9852(7) 0.0408(11) 0.115(7) Uani 1 d . . . H10 H 0.0621 1.0351 0.0669 0.138 Uiso 1 calc R . . C11 C 0.1070(4) 0.9945(6) -0.0101(7) 0.051(3) Uani 1 d . . . C12 C 0.1668(6) 1.0883(8) -0.0669(9) 0.086(4) Uani 1 d . . . H12A H 0.1975 1.0562 -0.0411 0.104 Uiso 1 calc R . . H12B H 0.1762 1.1499 -0.0697 0.104 Uiso 1 calc R . . H12C H 0.1578 1.0652 -0.1179 0.104 Uiso 1 calc R . . C13 C 0.1263(8) 0.9234(8) -0.0380(11) 0.121(7) Uani 1 d . . . H13 H 0.1543 0.9272 -0.0693 0.145 Uiso 1 calc R . . C14 C 0.1049(8) 0.8397(7) -0.0210(10) 0.123(8) Uani 1 d . . . H14 H 0.1172 0.7894 -0.0446 0.148 Uiso 1 calc R . . C15 C -0.0291(4) 0.7508(7) -0.0488(6) 0.055(3) Uani 1 d . . . H15A H -0.0642 0.7660 -0.0337 0.083 Uiso 1 calc R . . H15B H -0.0338 0.7084 -0.0900 0.083 Uiso 1 calc R . . H15C H -0.0118 0.8031 -0.0658 0.083 Uiso 1 calc R . . C16 C -0.0973(5) 0.5712(7) -0.0306(6) 0.055(3) Uani 1 d . . . H16A H -0.1181 0.5173 -0.0313 0.082 Uiso 1 calc R . . H16B H -0.0803 0.5757 -0.0771 0.082 Uiso 1 calc R . . H16C H -0.1212 0.6209 -0.0270 0.082 Uiso 1 calc R . . C17 C -0.1249(4) 0.4043(6) 0.0682(6) 0.047(2) Uani 1 d . . . H17A H -0.1464 0.3647 0.0953 0.070 Uiso 1 calc R . . H17B H -0.1108 0.3729 0.0271 0.070 Uiso 1 calc R . . H17C H -0.1474 0.4526 0.0473 0.070 Uiso 1 calc R . . C18 C -0.0876(4) 0.3322(6) 0.2186(6) 0.041(2) Uani 1 d . . . C19 C -0.1287(5) 0.3387(7) 0.2603(8) 0.074(4) Uani 1 d . . . H19 H -0.1428 0.3947 0.2685 0.088 Uiso 1 calc R . . C20 C -0.1518(5) 0.2659(7) 0.2928(8) 0.071(4) Uani 1 d . . . H20 H -0.1801 0.2729 0.3232 0.085 Uiso 1 calc R . . C21 C -0.1322(5) 0.1848(6) 0.2790(6) 0.050(3) Uani 1 d . . . C22 C -0.1933(6) 0.1131(8) 0.3522(8) 0.078(4) Uani 1 d . . . H22A H -0.1832 0.1519 0.3950 0.116 Uiso 1 calc R . . H22B H -0.2005 0.0549 0.3709 0.116 Uiso 1 calc R . . H22C H -0.2257 0.1354 0.3221 0.116 Uiso 1 calc R . . C23 C -0.0910(8) 0.1781(7) 0.2376(13) 0.147(10) Uani 1 d . . . H23 H -0.0769 0.1224 0.2286 0.176 Uiso 1 calc R . . C24 C -0.0690(8) 0.2501(8) 0.2080(13) 0.147(10) Uani 1 d . . . H24 H -0.0399 0.2428 0.1793 0.176 Uiso 1 calc R . . C25 C 0.1578(4) 0.7560(5) 0.1499(6) 0.044(2) Uani 1 d . . . C26 C 0.2022(5) 0.7397(8) 0.1133(8) 0.067(3) Uani 1 d . . . H26 H 0.2024 0.6894 0.0826 0.080 Uiso 1 calc R . . C27 C 0.2469(6) 0.7949(8) 0.1200(10) 0.088(5) Uani 1 d . . . H27 H 0.2763 0.7827 0.0927 0.105 Uiso 1 calc R . . C28 C 0.2483(5) 0.8671(8) 0.1661(7) 0.066(3) Uani 1 d . . . H28 H 0.2789 0.9041 0.1716 0.079 Uiso 1 calc R . . C29 C 0.2058(5) 0.8847(8) 0.2034(7) 0.065(3) Uani 1 d . . . H29 H 0.2065 0.9347 0.2347 0.078 Uiso 1 calc R . . C30 C 0.1602(4) 0.8296(6) 0.1964(6) 0.051(3) Uani 1 d . . . H30 H 0.1309 0.8426 0.2236 0.061 Uiso 1 calc R . . Pt2 Pt 0.410355(14) 0.30210(2) 0.35531(2) 0.03569(13) Uani 1 d . . . Cu2 Cu 0.5000 0.50737(9) 0.2500 0.0405(4) Uani 1 d . . . S2 S 0.37869(11) 0.37235(14) 0.24623(16) 0.0474(6) Uani 1 d . . . O3 O 0.3634(3) -0.0774(4) 0.5352(5) 0.062(2) Uani 1 d . . . O4 O 0.6670(3) 0.8443(5) 0.1697(5) 0.066(2) Uani 1 d . . . N5 N 0.4798(3) 0.3793(4) 0.3826(4) 0.0371(17) Uani 1 d . . . N6 N 0.5024(3) 0.4481(4) 0.3512(4) 0.0329(16) Uani 1 d . . . N7 N 0.5629(3) 0.5751(4) 0.3088(4) 0.0327(16) Uani 1 d . . . N8 N 0.4465(3) 0.2462(4) 0.4540(4) 0.0385(17) Uani 1 d . . . C31 C 0.3058(5) 0.3816(9) 0.2334(8) 0.073(4) Uani 1 d . . . H31A H 0.2942 0.4097 0.1849 0.109 Uiso 1 calc R . . H31B H 0.2942 0.4166 0.2743 0.109 Uiso 1 calc R . . H31C H 0.2898 0.3236 0.2340 0.109 Uiso 1 calc R . . C32 C 0.3884(6) 0.2986(7) 0.1691(7) 0.066(3) Uani 1 d . . . H32A H 0.3704 0.2433 0.1764 0.099 Uiso 1 calc R . . H32B H 0.4269 0.2883 0.1682 0.099 Uiso 1 calc R . . H32C H 0.3732 0.3245 0.1211 0.099 Uiso 1 calc R . . C33 C 0.5780(4) 0.5478(5) 0.3764(6) 0.039(2) Uani 1 d . . . C34 C 0.5445(4) 0.4759(6) 0.4027(5) 0.037(2) Uani 1 d . . . C35 C 0.5492(4) 0.4233(5) 0.4679(5) 0.039(2) Uani 1 d . . . C36 C 0.5076(4) 0.3614(5) 0.4519(5) 0.038(2) Uani 1 d . . . C37 C 0.4898(4) 0.2842(6) 0.4893(5) 0.037(2) Uani 1 d . . . C38 C 0.4260(4) 0.1633(6) 0.4814(6) 0.041(2) Uani 1 d . . . C39 C 0.3841(5) 0.1610(6) 0.5247(7) 0.059(3) Uani 1 d . . . H39 H 0.3705 0.2137 0.5426 0.071 Uiso 1 calc R . . C40 C 0.3614(5) 0.0822(7) 0.5424(7) 0.062(3) Uani 1 d . . . H40 H 0.3316 0.0814 0.5705 0.074 Uiso 1 calc R . . C41 C 0.3823(4) 0.0050(6) 0.5192(6) 0.044(2) Uani 1 d . . . C42 C 0.3180(5) -0.0808(7) 0.5774(8) 0.074(4) Uani 1 d . . . H42A H 0.3285 -0.0584 0.6284 0.110 Uiso 1 calc R . . H42B H 0.3059 -0.1411 0.5804 0.110 Uiso 1 calc R . . H42C H 0.2887 -0.0454 0.5521 0.110 Uiso 1 calc R . . C43 C 0.4241(6) 0.0064(7) 0.4747(8) 0.072(4) Uani 1 d . . . H43 H 0.4372 -0.0466 0.4567 0.086 Uiso 1 calc R . . C44 C 0.4471(5) 0.0847(6) 0.4561(8) 0.070(4) Uani 1 d . . . H44 H 0.4765 0.0853 0.4271 0.084 Uiso 1 calc R . . C45 C 0.5212(4) 0.2513(6) 0.5615(6) 0.048(2) Uani 1 d . . . H45A H 0.5056 0.1964 0.5761 0.072 Uiso 1 calc R . . H45B H 0.5195 0.2942 0.6016 0.072 Uiso 1 calc R . . H45C H 0.5587 0.2419 0.5534 0.072 Uiso 1 calc R . . C46 C 0.5880(4) 0.4297(7) 0.5389(6) 0.051(3) Uani 1 d . . . H46A H 0.6078 0.4846 0.5390 0.077 Uiso 1 calc R . . H46B H 0.6133 0.3811 0.5411 0.077 Uiso 1 calc R . . H46C H 0.5681 0.4277 0.5829 0.077 Uiso 1 calc R . . C47 C 0.6250(4) 0.5827(7) 0.4287(6) 0.053(3) Uani 1 d . . . H47A H 0.6488 0.5347 0.4467 0.080 Uiso 1 calc R . . H47B H 0.6118 0.6115 0.4719 0.080 Uiso 1 calc R . . H47C H 0.6449 0.6246 0.4015 0.080 Uiso 1 calc R . . C48 C 0.5929(4) 0.6436(5) 0.2754(5) 0.038(2) Uani 1 d . . . C49 C 0.5774(6) 0.7309(7) 0.2824(8) 0.072(4) Uani 1 d . . . H49 H 0.5493 0.7460 0.3112 0.087 Uiso 1 calc R . . C50 C 0.6043(6) 0.7948(6) 0.2458(8) 0.075(4) Uani 1 d . . . H50 H 0.5941 0.8537 0.2505 0.090 Uiso 1 calc R . . C51 C 0.6449(5) 0.7755(6) 0.2034(6) 0.051(3) Uani 1 d . . . C52 C 0.7076(6) 0.8264(8) 0.1219(9) 0.081(4) Uani 1 d . . . H52A H 0.7388 0.8000 0.1517 0.122 Uiso 1 calc R . . H52B H 0.7185 0.8807 0.0994 0.122 Uiso 1 calc R . . H52C H 0.6933 0.7864 0.0818 0.122 Uiso 1 calc R . . C53 C 0.6599(4) 0.6896(6) 0.1965(6) 0.047(3) Uani 1 d . . . H53 H 0.6884 0.6749 0.1683 0.056 Uiso 1 calc R . . C54 C 0.6327(4) 0.6243(6) 0.2317(6) 0.049(3) Uani 1 d . . . H54 H 0.6422 0.5653 0.2251 0.058 Uiso 1 calc R . . C55 C 0.3454(4) 0.2199(5) 0.3479(5) 0.039(2) Uani 1 d . . . C56 C 0.3476(4) 0.1376(6) 0.3141(6) 0.051(3) Uani 1 d . . . H56 H 0.3781 0.1214 0.2907 0.061 Uiso 1 calc R . . C57 C 0.3036(6) 0.0785(7) 0.3153(8) 0.073(4) Uani 1 d . . . H57 H 0.3061 0.0219 0.2948 0.088 Uiso 1 calc R . . C58 C 0.2577(5) 0.1024(8) 0.3459(8) 0.068(3) Uani 1 d . . . H58 H 0.2281 0.0638 0.3449 0.081 Uiso 1 calc R . . C59 C 0.2560(5) 0.1825(8) 0.3774(9) 0.072(4) Uani 1 d . . . H59 H 0.2252 0.1988 0.4002 0.087 Uiso 1 calc R . . C60 C 0.2987(4) 0.2424(6) 0.3772(7) 0.057(3) Uani 1 d . . . H60 H 0.2953 0.2988 0.3975 0.068 Uiso 1 calc R . . C61 C 0.0353(10) 0.1621(12) 0.8045(13) 0.143(9) Uani 1 d . . . H61 H 0.0589 0.1917 0.8416 0.171 Uiso 1 calc R . . C62 C 0.0345(10) 0.0775(12) 0.8021(11) 0.127(7) Uani 1 d . . . H62 H 0.0584 0.0460 0.8375 0.152 Uiso 1 calc R . . C63 C 0.0000 0.0317(15) 0.7500 0.116(9) Uani 1 d . . . H63 H 0.0000 -0.0300 0.7500 0.139 Uiso 1 calc R . . C64 C 0.0000 0.2094(14) 0.7500 0.120(12) Uani 1 d . . . H64 H 0.0000 0.2711 0.7500 0.144 Uiso 1 calc R . . C65 C 0.5000 0.1365(13) 0.2500 0.072(5) Uani 1 d . . . H65 H 0.5000 0.1982 0.2500 0.086 Uiso 1 calc R . . C66 C 0.4678(6) 0.0920(9) 0.1957(9) 0.075(4) Uani 1 d . . . H66 H 0.4447 0.1228 0.1588 0.090 Uiso 1 calc R . . C67 C 0.4689(7) 0.0006(9) 0.1946(10) 0.099(5) Uani 1 d . . . H67 H 0.4480 -0.0304 0.1555 0.119 Uiso 1 calc R . . C68 C 0.5000 -0.0433(15) 0.2500 0.113(9) Uani 1 d . . . H68 H 0.5000 -0.1050 0.2500 0.135 Uiso 1 calc R . . Cu3 Cu 0.25361(6) 0.59190(9) 0.47631(9) 0.0632(4) Uani 1 d . . . Cl1 Cl 0.26610(15) 0.4845(2) 0.4076(2) 0.0830(10) Uani 1 d . . . Cl2 Cl 0.24103(19) 0.7014(2) 0.5412(2) 0.0957(12) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.0329(2) 0.0298(2) 0.0464(3) 0.00380(13) 0.00551(16) -0.00094(12) Cu1 0.0517(10) 0.0362(8) 0.0401(10) 0.000 -0.0041(8) 0.000 S1 0.0437(15) 0.0409(12) 0.0694(18) 0.0161(12) -0.0094(13) -0.0047(10) O1 0.083(6) 0.050(4) 0.091(7) 0.019(4) 0.038(5) -0.005(4) O2 0.098(7) 0.038(4) 0.099(7) 0.016(4) 0.045(5) -0.003(4) N1 0.037(4) 0.032(4) 0.050(5) 0.004(3) 0.009(4) 0.001(3) N2 0.035(4) 0.030(3) 0.039(4) -0.008(3) 0.009(3) 0.000(3) N3 0.051(5) 0.031(4) 0.049(5) -0.006(3) 0.013(4) -0.011(3) N4 0.041(5) 0.030(4) 0.049(5) 0.004(3) 0.009(4) 0.003(3) C1 0.109(12) 0.075(9) 0.071(9) 0.018(7) -0.006(8) 0.002(8) C2 0.048(8) 0.088(9) 0.117(12) 0.030(8) 0.021(7) 0.030(6) C3 0.035(5) 0.029(4) 0.045(6) -0.003(4) 0.009(4) 0.003(3) C4 0.036(5) 0.034(4) 0.033(5) -0.011(3) 0.009(4) 0.001(3) C5 0.030(5) 0.049(5) 0.026(5) 0.000(4) -0.002(4) 0.000(4) C6 0.035(5) 0.034(4) 0.033(5) 0.006(3) 0.003(4) 0.006(3) C7 0.027(5) 0.043(5) 0.035(5) 0.007(4) 0.001(4) 0.009(4) C8 0.045(6) 0.040(5) 0.052(6) 0.006(4) 0.021(5) 0.005(4) C9 0.149(15) 0.039(6) 0.173(17) 0.012(8) 0.119(13) 0.012(7) C10 0.154(15) 0.026(5) 0.189(18) 0.019(7) 0.117(14) 0.005(7) C11 0.052(7) 0.032(5) 0.068(7) 0.014(4) 0.006(5) -0.003(4) C12 0.098(12) 0.057(7) 0.110(12) 0.027(7) 0.037(9) -0.003(7) C13 0.171(17) 0.058(8) 0.162(17) 0.014(9) 0.135(14) -0.002(9) C14 0.22(2) 0.030(6) 0.146(15) -0.009(7) 0.131(15) -0.006(8) C15 0.045(6) 0.062(6) 0.059(7) 0.022(5) 0.007(5) 0.004(5) C16 0.057(7) 0.057(6) 0.046(6) 0.011(5) -0.015(5) -0.007(5) C17 0.056(7) 0.038(5) 0.045(6) -0.007(4) 0.004(5) -0.013(4) C18 0.041(6) 0.038(5) 0.048(6) -0.008(4) 0.020(5) 0.001(4) C19 0.073(9) 0.038(5) 0.118(12) 0.002(6) 0.044(8) 0.002(5) C20 0.066(8) 0.043(6) 0.111(11) 0.015(6) 0.046(7) 0.001(5) C21 0.064(8) 0.036(5) 0.054(7) 0.004(4) 0.021(6) -0.007(4) C22 0.092(10) 0.063(7) 0.083(10) 0.009(6) 0.030(8) -0.018(7) C23 0.173(18) 0.024(6) 0.28(3) 0.020(9) 0.162(19) 0.012(8) C24 0.169(17) 0.040(7) 0.27(2) 0.012(10) 0.174(18) 0.010(8) C25 0.037(5) 0.030(4) 0.064(7) 0.007(4) 0.002(5) -0.002(4) C26 0.055(8) 0.062(7) 0.089(9) -0.016(6) 0.032(7) -0.008(5) C27 0.055(8) 0.073(8) 0.145(15) -0.001(8) 0.050(9) -0.023(6) C28 0.058(8) 0.067(7) 0.075(9) 0.000(6) 0.013(6) -0.029(6) C29 0.071(9) 0.061(7) 0.064(8) -0.008(6) 0.016(6) -0.027(6) C30 0.044(6) 0.053(6) 0.057(7) -0.001(5) 0.009(5) -0.004(4) Pt2 0.0324(2) 0.0299(2) 0.0449(2) 0.00263(13) 0.00489(16) -0.00172(12) Cu2 0.0454(10) 0.0357(8) 0.0393(9) 0.000 0.0005(7) 0.000 S2 0.0489(15) 0.0343(11) 0.0564(16) 0.0061(10) -0.0047(12) -0.0050(10) O3 0.073(6) 0.042(4) 0.071(5) 0.013(3) 0.012(4) -0.008(3) O4 0.081(6) 0.046(4) 0.077(6) 0.009(4) 0.034(5) -0.013(4) N5 0.037(4) 0.032(4) 0.042(5) 0.004(3) 0.007(3) -0.003(3) N6 0.031(4) 0.029(3) 0.038(4) 0.004(3) 0.000(3) 0.001(3) N7 0.035(4) 0.031(3) 0.032(4) 0.000(3) 0.006(3) -0.002(3) N8 0.033(4) 0.033(4) 0.049(5) 0.008(3) 0.004(3) -0.005(3) C31 0.048(7) 0.083(8) 0.081(9) 0.006(7) -0.019(6) 0.022(6) C32 0.076(9) 0.057(7) 0.066(8) 0.013(5) 0.010(7) -0.002(6) C33 0.044(6) 0.028(4) 0.046(6) -0.001(4) 0.010(4) -0.002(4) C34 0.036(5) 0.043(5) 0.033(5) 0.003(4) 0.006(4) 0.002(4) C35 0.034(5) 0.038(5) 0.047(6) -0.008(4) 0.010(4) 0.008(4) C36 0.032(5) 0.037(5) 0.043(6) 0.007(4) -0.001(4) 0.000(4) C37 0.027(5) 0.046(5) 0.038(5) 0.009(4) 0.009(4) 0.006(4) C38 0.039(6) 0.036(4) 0.051(6) 0.010(4) 0.018(4) 0.000(4) C39 0.063(7) 0.032(5) 0.089(9) -0.007(5) 0.040(6) -0.002(5) C40 0.068(8) 0.050(6) 0.076(8) 0.003(5) 0.046(6) -0.005(5) C41 0.046(6) 0.039(5) 0.051(6) 0.011(4) 0.016(5) -0.005(4) C42 0.069(9) 0.051(6) 0.105(11) 0.021(6) 0.029(7) -0.010(6) C43 0.093(10) 0.030(5) 0.097(10) 0.008(5) 0.033(8) 0.005(5) C44 0.075(8) 0.039(5) 0.110(11) 0.019(6) 0.068(8) 0.014(5) C45 0.048(6) 0.049(5) 0.046(6) 0.008(4) -0.001(5) -0.002(4) C46 0.055(7) 0.057(6) 0.036(6) -0.002(4) -0.016(5) -0.010(5) C47 0.042(6) 0.052(6) 0.060(7) 0.001(5) -0.015(5) -0.009(4) C48 0.048(6) 0.031(4) 0.036(5) -0.005(4) 0.000(4) -0.009(4) C49 0.103(11) 0.037(6) 0.087(9) -0.006(5) 0.053(8) -0.004(6) C50 0.106(11) 0.025(5) 0.103(11) -0.004(5) 0.055(9) 0.001(5) C51 0.060(7) 0.042(5) 0.054(7) 0.003(5) 0.013(5) -0.014(5) C52 0.083(10) 0.069(8) 0.095(11) 0.013(7) 0.024(8) -0.018(7) C53 0.035(6) 0.049(6) 0.061(7) -0.005(4) 0.020(5) -0.004(4) C54 0.067(7) 0.033(5) 0.050(6) -0.003(4) 0.028(5) -0.001(4) C55 0.043(6) 0.025(4) 0.047(6) 0.006(4) 0.005(4) -0.002(4) C56 0.042(6) 0.044(5) 0.068(7) -0.004(5) 0.010(5) -0.007(4) C57 0.103(11) 0.040(6) 0.081(9) -0.011(5) 0.029(8) -0.029(6) C58 0.061(8) 0.059(7) 0.086(9) -0.003(6) 0.021(7) -0.023(6) C59 0.038(7) 0.076(8) 0.106(12) 0.010(7) 0.020(7) -0.013(5) C60 0.043(6) 0.042(5) 0.090(9) -0.001(5) 0.029(6) -0.003(4) C61 0.18(2) 0.095(13) 0.18(2) -0.032(13) 0.135(19) -0.035(13) C62 0.19(2) 0.102(14) 0.101(14) 0.022(11) 0.047(14) -0.018(14) C63 0.19(3) 0.058(13) 0.098(19) 0.000 0.004(19) 0.000 C64 0.12(2) 0.050(11) 0.21(3) 0.000 0.14(2) 0.000 C65 0.065(12) 0.079(12) 0.077(14) 0.000 0.029(10) 0.000 C66 0.061(9) 0.084(9) 0.085(10) 0.011(7) 0.024(7) 0.017(7) C67 0.101(12) 0.068(9) 0.118(14) 0.002(8) -0.030(10) -0.002(8) C68 0.101(18) 0.080(14) 0.14(2) 0.000 -0.056(16) 0.000 Cu3 0.0617(10) 0.0578(8) 0.0694(10) -0.0007(7) 0.0042(7) -0.0045(6) Cl1 0.079(2) 0.0658(19) 0.101(3) -0.0152(17) 0.0003(19) 0.0105(16) Cl2 0.124(3) 0.075(2) 0.089(3) -0.0210(19) 0.018(2) -0.008(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C25 2.025(9) . ? Pt1 N4 2.055(8) . ? Pt1 N1 2.070(7) . ? Pt1 S1 2.262(2) . ? Cu1 N2 2.019(7) . ? Cu1 N2 2.019(7) 2 ? Cu1 N3 2.064(8) 2 ? Cu1 N3 2.064(8) . ? S1 C2 1.781(11) . ? S1 C1 1.787(14) . ? O1 C11 1.386(11) . ? O1 C12 1.393(15) . ? O2 C21 1.371(11) . ? O2 C22 1.383(14) . ? N1 N2 1.335(10) . ? N1 C6 1.382(11) . ? N2 C4 1.358(11) . ? N3 C3 1.274(12) . ? N3 C18 1.459(11) . ? N4 C7 1.292(12) . ? N4 C8 1.461(11) . ? C3 C4 1.485(12) . ? C3 C17 1.497(13) . ? C4 C5 1.384(12) . ? C5 C6 1.411(12) . ? C5 C16 1.495(13) . ? C6 C7 1.467(12) . ? C7 C15 1.483(13) . ? C8 C14 1.277(16) . ? C8 C9 1.379(15) . ? C9 C10 1.357(16) . ? C10 C11 1.326(17) . ? C11 C13 1.308(16) . ? C13 C14 1.428(17) . ? C18 C19 1.331(15) . ? C18 C24 1.354(15) . ? C19 C20 1.403(15) . ? C20 C21 1.362(14) . ? C21 C23 1.329(17) . ? C23 C24 1.358(17) . ? C25 C26 1.364(15) . ? C25 C30 1.388(14) . ? C26 C27 1.387(16) . ? C27 C28 1.369(18) . ? C28 C29 1.336(17) . ? C29 C30 1.403(14) . ? Pt2 C55 2.033(9) . ? Pt2 N8 2.049(7) . ? Pt2 N5 2.094(7) . ? Pt2 S2 2.262(3) . ? Cu2 N6 1.998(7) . ? Cu2 N6 1.998(7) 2_655 ? Cu2 N7 2.046(7) 2_655 ? Cu2 N7 2.046(7) . ? S2 C31 1.802(12) . ? S2 C32 1.806(12) . ? O3 C41 1.382(11) . ? O3 C42 1.425(14) . ? O4 C51 1.354(11) . ? O4 C52 1.417(15) . ? N5 N6 1.341(9) . ? N5 C36 1.359(12) . ? N6 C34 1.366(11) . ? N7 C33 1.278(11) . ? N7 C48 1.449(11) . ? N8 C37 1.311(12) . ? N8 C38 1.465(11) . ? C33 C34 1.484(12) . ? C33 C47 1.497(13) . ? C34 C35 1.398(13) . ? C35 C36 1.404(12) . ? C35 C46 1.490(13) . ? C36 C37 1.444(12) . ? C37 C45 1.499(13) . ? C38 C39 1.365(14) . ? C38 C44 1.402(13) . ? C39 C40 1.379(14) . ? C40 C41 1.367(14) . ? C41 C43 1.377(16) . ? C43 C44 1.379(14) . ? C48 C54 1.357(13) . ? C48 C49 1.395(13) . ? C49 C50 1.383(15) . ? C50 C51 1.359(16) . ? C51 C53 1.371(13) . ? C53 C54 1.391(13) . ? C55 C60 1.369(14) . ? C55 C56 1.393(13) . ? C56 C57 1.417(14) . ? C57 C58 1.369(18) . ? C58 C59 1.344(17) . ? C59 C60 1.399(15) . ? C61 C62 1.29(2) . ? C61 C64 1.42(2) . ? C62 C63 1.37(2) . ? C63 C62 1.37(2) 2_556 ? C64 C61 1.42(2) 2_556 ? C65 C66 1.355(17) 2_655 ? C65 C66 1.355(17) . ? C66 C67 1.394(18) . ? C67 C68 1.349(18) . ? C68 C67 1.349(18) 2_655 ? Cu3 Cl2 2.070(4) . ? Cu3 Cl1 2.083(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C25 Pt1 N4 95.7(3) . . ? C25 Pt1 N1 173.9(3) . . ? N4 Pt1 N1 78.2(3) . . ? C25 Pt1 S1 91.2(3) . . ? N4 Pt1 S1 172.6(2) . . ? N1 Pt1 S1 94.9(2) . . ? N2 Cu1 N2 125.4(4) . 2 ? N2 Cu1 N3 130.2(3) . 2 ? N2 Cu1 N3 79.3(3) 2 2 ? N2 Cu1 N3 79.3(3) . . ? N2 Cu1 N3 130.2(3) 2 . ? N3 Cu1 N3 119.9(4) 2 . ? C2 S1 C1 100.0(7) . . ? C2 S1 Pt1 109.7(5) . . ? C1 S1 Pt1 109.2(4) . . ? C11 O1 C12 117.0(9) . . ? C21 O2 C22 119.3(9) . . ? N2 N1 C6 108.8(7) . . ? N2 N1 Pt1 137.5(6) . . ? C6 N1 Pt1 112.8(5) . . ? N1 N2 C4 107.3(7) . . ? N1 N2 Cu1 137.3(6) . . ? C4 N2 Cu1 113.4(6) . . ? C3 N3 C18 121.8(8) . . ? C3 N3 Cu1 116.0(6) . . ? C18 N3 Cu1 122.2(7) . . ? C7 N4 C8 121.2(8) . . ? C7 N4 Pt1 117.3(6) . . ? C8 N4 Pt1 121.4(6) . . ? N3 C3 C4 114.6(8) . . ? N3 C3 C17 125.9(8) . . ? C4 C3 C17 119.5(8) . . ? N2 C4 C5 112.1(8) . . ? N2 C4 C3 115.6(8) . . ? C5 C4 C3 132.3(8) . . ? C4 C5 C6 102.7(7) . . ? C4 C5 C16 130.4(8) . . ? C6 C5 C16 126.8(8) . . ? N1 C6 C5 109.1(7) . . ? N1 C6 C7 114.9(8) . . ? C5 C6 C7 135.8(8) . . ? N4 C7 C6 115.1(7) . . ? N4 C7 C15 125.2(8) . . ? C6 C7 C15 119.7(8) . . ? C14 C8 C9 117.5(10) . . ? C14 C8 N4 123.3(9) . . ? C9 C8 N4 119.2(9) . . ? C10 C9 C8 119.7(12) . . ? C11 C10 C9 122.6(12) . . ? C13 C11 C10 117.7(10) . . ? C13 C11 O1 124.9(11) . . ? C10 C11 O1 117.3(10) . . ? C11 C13 C14 119.9(12) . . ? C8 C14 C13 122.0(11) . . ? C19 C18 C24 116.2(10) . . ? C19 C18 N3 122.4(8) . . ? C24 C18 N3 121.4(9) . . ? C18 C19 C20 123.1(10) . . ? C21 C20 C19 118.1(11) . . ? C23 C21 C20 118.9(10) . . ? C23 C21 O2 117.5(9) . . ? C20 C21 O2 123.6(10) . . ? C21 C23 C24 121.4(11) . . ? C18 C24 C23 122.3(12) . . ? C26 C25 C30 116.6(9) . . ? C26 C25 Pt1 123.3(8) . . ? C30 C25 Pt1 120.1(7) . . ? C25 C26 C27 122.2(11) . . ? C28 C27 C26 120.0(12) . . ? C29 C28 C27 119.4(11) . . ? C28 C29 C30 120.8(11) . . ? C25 C30 C29 120.9(10) . . ? C55 Pt2 N8 93.5(3) . . ? C55 Pt2 N5 170.1(3) . . ? N8 Pt2 N5 77.0(3) . . ? C55 Pt2 S2 92.6(3) . . ? N8 Pt2 S2 173.9(2) . . ? N5 Pt2 S2 97.0(2) . . ? N6 Cu2 N6 126.2(4) . 2_655 ? N6 Cu2 N7 128.4(3) . 2_655 ? N6 Cu2 N7 80.5(3) 2_655 2_655 ? N6 Cu2 N7 80.5(3) . . ? N6 Cu2 N7 128.4(3) 2_655 . ? N7 Cu2 N7 119.4(4) 2_655 . ? C31 S2 C32 100.2(6) . . ? C31 S2 Pt2 112.7(4) . . ? C32 S2 Pt2 106.5(4) . . ? C41 O3 C42 116.7(8) . . ? C51 O4 C52 117.9(9) . . ? N6 N5 C36 109.7(7) . . ? N6 N5 Pt2 136.0(6) . . ? C36 N5 Pt2 114.1(5) . . ? N5 N6 C34 106.9(7) . . ? N5 N6 Cu2 139.0(6) . . ? C34 N6 Cu2 113.2(5) . . ? C33 N7 C48 120.5(8) . . ? C33 N7 Cu2 115.5(6) . . ? C48 N7 Cu2 123.7(6) . . ? C37 N8 C38 121.5(8) . . ? C37 N8 Pt2 118.1(6) . . ? C38 N8 Pt2 120.4(6) . . ? N7 C33 C34 114.9(8) . . ? N7 C33 C47 125.6(8) . . ? C34 C33 C47 119.6(8) . . ? N6 C34 C35 110.7(8) . . ? N6 C34 C33 115.6(8) . . ? C35 C34 C33 133.4(9) . . ? C34 C35 C36 103.4(8) . . ? C34 C35 C46 129.7(9) . . ? C36 C35 C46 126.9(9) . . ? N5 C36 C35 109.2(8) . . ? N5 C36 C37 115.3(8) . . ? C35 C36 C37 135.5(9) . . ? N8 C37 C36 114.9(8) . . ? N8 C37 C45 124.6(8) . . ? C36 C37 C45 120.5(8) . . ? C39 C38 C44 119.8(8) . . ? C39 C38 N8 121.7(8) . . ? C44 C38 N8 118.3(8) . . ? C38 C39 C40 120.6(9) . . ? C41 C40 C39 120.2(10) . . ? C40 C41 C43 119.8(9) . . ? C40 C41 O3 124.8(9) . . ? C43 C41 O3 115.4(9) . . ? C41 C43 C44 120.8(10) . . ? C43 C44 C38 118.8(10) . . ? C54 C48 C49 119.0(9) . . ? C54 C48 N7 121.4(7) . . ? C49 C48 N7 119.4(9) . . ? C50 C49 C48 118.5(10) . . ? C51 C50 C49 122.5(9) . . ? O4 C51 C50 116.2(9) . . ? O4 C51 C53 124.9(10) . . ? C50 C51 C53 118.9(9) . . ? C51 C53 C54 119.5(9) . . ? C48 C54 C53 121.7(8) . . ? C60 C55 C56 117.7(9) . . ? C60 C55 Pt2 121.5(7) . . ? C56 C55 Pt2 120.8(7) . . ? C55 C56 C57 119.8(10) . . ? C58 C57 C56 121.0(10) . . ? C59 C58 C57 118.4(11) . . ? C58 C59 C60 122.0(12) . . ? C55 C60 C59 121.0(10) . . ? C62 C61 C64 119(3) . . ? C61 C62 C63 123(2) . . ? C62 C63 C62 119(2) . 2_556 ? C61 C64 C61 119(2) . 2_556 ? C66 C65 C66 119.9(19) 2_655 . ? C65 C66 C67 119.9(15) . . ? C68 C67 C66 119.8(16) . . ? C67 C68 C67 121(2) . 2_655 ? Cl2 Cu3 Cl1 177.99(18) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C25 Pt1 S1 C2 -48.7(6) . . . . ? N4 Pt1 S1 C2 109.8(18) . . . . ? N1 Pt1 S1 C2 131.3(6) . . . . ? C25 Pt1 S1 C1 60.0(6) . . . . ? N4 Pt1 S1 C1 -141.5(18) . . . . ? N1 Pt1 S1 C1 -120.0(6) . . . . ? C25 Pt1 N1 N2 -178(3) . . . . ? N4 Pt1 N1 N2 178.9(9) . . . . ? S1 Pt1 N1 N2 1.6(8) . . . . ? C25 Pt1 N1 C6 14(4) . . . . ? N4 Pt1 N1 C6 11.1(6) . . . . ? S1 Pt1 N1 C6 -166.1(6) . . . . ? C6 N1 N2 C4 0.8(9) . . . . ? Pt1 N1 N2 C4 -167.2(7) . . . . ? C6 N1 N2 Cu1 -161.0(7) . . . . ? Pt1 N1 N2 Cu1 30.9(13) . . . . ? N2 Cu1 N2 N1 38.7(7) 2 . . . ? N3 Cu1 N2 N1 -68.8(9) 2 . . . ? N3 Cu1 N2 N1 170.9(9) . . . . ? N2 Cu1 N2 C4 -122.3(6) 2 . . . ? N3 Cu1 N2 C4 130.1(6) 2 . . . ? N3 Cu1 N2 C4 9.8(5) . . . . ? N2 Cu1 N3 C3 -7.9(7) . . . . ? N2 Cu1 N3 C3 119.8(7) 2 . . . ? N3 Cu1 N3 C3 -138.4(7) 2 . . . ? N2 Cu1 N3 C18 173.6(7) . . . . ? N2 Cu1 N3 C18 -58.6(8) 2 . . . ? N3 Cu1 N3 C18 43.2(6) 2 . . . ? C25 Pt1 N4 C7 173.0(7) . . . . ? N1 Pt1 N4 C7 -7.3(7) . . . . ? S1 Pt1 N4 C7 15(2) . . . . ? C25 Pt1 N4 C8 -10.9(7) . . . . ? N1 Pt1 N4 C8 168.8(7) . . . . ? S1 Pt1 N4 C8 -169.3(14) . . . . ? C18 N3 C3 C4 -177.1(7) . . . . ? Cu1 N3 C3 C4 4.4(10) . . . . ? C18 N3 C3 C17 1.6(14) . . . . ? Cu1 N3 C3 C17 -176.9(7) . . . . ? N1 N2 C4 C5 -0.4(10) . . . . ? Cu1 N2 C4 C5 166.3(6) . . . . ? N1 N2 C4 C3 -177.4(7) . . . . ? Cu1 N2 C4 C3 -10.7(9) . . . . ? N3 C3 C4 N2 4.2(11) . . . . ? C17 C3 C4 N2 -174.6(8) . . . . ? N3 C3 C4 C5 -172.0(9) . . . . ? C17 C3 C4 C5 9.2(14) . . . . ? N2 C4 C5 C6 -0.2(10) . . . . ? C3 C4 C5 C6 176.2(8) . . . . ? N2 C4 C5 C16 -179.5(10) . . . . ? C3 C4 C5 C16 -3.2(17) . . . . ? N2 N1 C6 C5 -0.9(10) . . . . ? Pt1 N1 C6 C5 170.4(6) . . . . ? N2 N1 C6 C7 175.1(7) . . . . ? Pt1 N1 C6 C7 -13.6(9) . . . . ? C4 C5 C6 N1 0.6(10) . . . . ? C16 C5 C6 N1 -180.0(9) . . . . ? C4 C5 C6 C7 -174.2(10) . . . . ? C16 C5 C6 C7 5.2(17) . . . . ? C8 N4 C7 C6 -174.1(8) . . . . ? Pt1 N4 C7 C6 2.0(10) . . . . ? C8 N4 C7 C15 4.4(14) . . . . ? Pt1 N4 C7 C15 -179.5(8) . . . . ? N1 C6 C7 N4 7.9(12) . . . . ? C5 C6 C7 N4 -177.5(10) . . . . ? N1 C6 C7 C15 -170.7(8) . . . . ? C5 C6 C7 C15 3.9(16) . . . . ? C7 N4 C8 C14 -97.8(17) . . . . ? Pt1 N4 C8 C14 86.3(17) . . . . ? C7 N4 C8 C9 85.3(16) . . . . ? Pt1 N4 C8 C9 -90.7(14) . . . . ? C14 C8 C9 C10 -4(3) . . . . ? N4 C8 C9 C10 173.6(16) . . . . ? C8 C9 C10 C11 7(3) . . . . ? C9 C10 C11 C13 -9(3) . . . . ? C9 C10 C11 O1 174.4(17) . . . . ? C12 O1 C11 C13 -9(2) . . . . ? C12 O1 C11 C10 166.8(15) . . . . ? C10 C11 C13 C14 8(3) . . . . ? O1 C11 C13 C14 -176.0(17) . . . . ? C9 C8 C14 C13 3(3) . . . . ? N4 C8 C14 C13 -174.4(17) . . . . ? C11 C13 C14 C8 -5(3) . . . . ? C3 N3 C18 C19 -91.7(14) . . . . ? Cu1 N3 C18 C19 86.7(13) . . . . ? C3 N3 C18 C24 90.8(17) . . . . ? Cu1 N3 C18 C24 -90.9(16) . . . . ? C24 C18 C19 C20 0(2) . . . . ? N3 C18 C19 C20 -177.2(12) . . . . ? C18 C19 C20 C21 -2(2) . . . . ? C19 C20 C21 C23 2(2) . . . . ? C19 C20 C21 O2 180.0(12) . . . . ? C22 O2 C21 C23 178.6(17) . . . . ? C22 O2 C21 C20 1(2) . . . . ? C20 C21 C23 C24 -1(3) . . . . ? O2 C21 C23 C24 -179(2) . . . . ? C19 C18 C24 C23 1(3) . . . . ? N3 C18 C24 C23 178(2) . . . . ? C21 C23 C24 C18 0(4) . . . . ? N4 Pt1 C25 C26 -91.2(10) . . . . ? N1 Pt1 C25 C26 -94(3) . . . . ? S1 Pt1 C25 C26 86.0(10) . . . . ? N4 Pt1 C25 C30 89.2(8) . . . . ? N1 Pt1 C25 C30 86(4) . . . . ? S1 Pt1 C25 C30 -93.5(8) . . . . ? C30 C25 C26 C27 -2.0(19) . . . . ? Pt1 C25 C26 C27 178.5(11) . . . . ? C25 C26 C27 C28 2(2) . . . . ? C26 C27 C28 C29 -1(2) . . . . ? C27 C28 C29 C30 1(2) . . . . ? C26 C25 C30 C29 1.4(16) . . . . ? Pt1 C25 C30 C29 -179.0(9) . . . . ? C28 C29 C30 C25 -0.8(19) . . . . ? C55 Pt2 S2 C31 35.2(5) . . . . ? N8 Pt2 S2 C31 -152(2) . . . . ? N5 Pt2 S2 C31 -142.2(5) . . . . ? C55 Pt2 S2 C32 -73.7(5) . . . . ? N8 Pt2 S2 C32 99(2) . . . . ? N5 Pt2 S2 C32 108.9(5) . . . . ? C55 Pt2 N5 N6 -164.9(16) . . . . ? N8 Pt2 N5 N6 178.7(9) . . . . ? S2 Pt2 N5 N6 -0.2(8) . . . . ? C55 Pt2 N5 C36 9(2) . . . . ? N8 Pt2 N5 C36 -7.6(6) . . . . ? S2 Pt2 N5 C36 173.5(6) . . . . ? C36 N5 N6 C34 -1.8(10) . . . . ? Pt2 N5 N6 C34 172.1(6) . . . . ? C36 N5 N6 Cu2 166.4(7) . . . . ? Pt2 N5 N6 Cu2 -19.7(13) . . . . ? N6 Cu2 N6 N5 -41.2(8) 2_655 . . . ? N7 Cu2 N6 N5 67.5(9) 2_655 . . . ? N7 Cu2 N6 N5 -172.3(9) . . . . ? N6 Cu2 N6 C34 126.6(6) 2_655 . . . ? N7 Cu2 N6 C34 -124.8(6) 2_655 . . . ? N7 Cu2 N6 C34 -4.6(6) . . . . ? N6 Cu2 N7 C33 5.1(6) . . . . ? N6 Cu2 N7 C33 -124.1(6) 2_655 . . . ? N7 Cu2 N7 C33 134.1(7) 2_655 . . . ? N6 Cu2 N7 C48 178.8(7) . . . . ? N6 Cu2 N7 C48 49.6(8) 2_655 . . . ? N7 Cu2 N7 C48 -52.2(6) 2_655 . . . ? C55 Pt2 N8 C37 -172.3(7) . . . . ? N5 Pt2 N8 C37 4.9(7) . . . . ? S2 Pt2 N8 C37 15(3) . . . . ? C55 Pt2 N8 C38 11.2(7) . . . . ? N5 Pt2 N8 C38 -171.6(7) . . . . ? S2 Pt2 N8 C38 -161.7(17) . . . . ? C48 N7 C33 C34 -178.4(7) . . . . ? Cu2 N7 C33 C34 -4.5(10) . . . . ? C48 N7 C33 C47 2.0(14) . . . . ? Cu2 N7 C33 C47 176.0(8) . . . . ? N5 N6 C34 C35 0.7(10) . . . . ? Cu2 N6 C34 C35 -170.9(6) . . . . ? N5 N6 C34 C33 175.4(7) . . . . ? Cu2 N6 C34 C33 3.7(9) . . . . ? N7 C33 C34 N6 0.5(12) . . . . ? C47 C33 C34 N6 -179.9(8) . . . . ? N7 C33 C34 C35 173.6(9) . . . . ? C47 C33 C34 C35 -6.8(15) . . . . ? N6 C34 C35 C36 0.6(10) . . . . ? C33 C34 C35 C36 -172.7(9) . . . . ? N6 C34 C35 C46 -178.7(9) . . . . ? C33 C34 C35 C46 7.9(17) . . . . ? N6 N5 C36 C35 2.3(10) . . . . ? Pt2 N5 C36 C35 -173.1(6) . . . . ? N6 N5 C36 C37 -175.4(7) . . . . ? Pt2 N5 C36 C37 9.3(10) . . . . ? C34 C35 C36 N5 -1.7(10) . . . . ? C46 C35 C36 N5 177.6(9) . . . . ? C34 C35 C36 C37 175.2(10) . . . . ? C46 C35 C36 C37 -5.4(18) . . . . ? C38 N8 C37 C36 175.0(8) . . . . ? Pt2 N8 C37 C36 -1.4(11) . . . . ? C38 N8 C37 C45 -3.0(14) . . . . ? Pt2 N8 C37 C45 -179.5(7) . . . . ? N5 C36 C37 N8 -5.3(12) . . . . ? C35 C36 C37 N8 177.8(10) . . . . ? N5 C36 C37 C45 172.8(9) . . . . ? C35 C36 C37 C45 -4.0(17) . . . . ? C37 N8 C38 C39 98.6(13) . . . . ? Pt2 N8 C38 C39 -85.1(12) . . . . ? C37 N8 C38 C44 -87.3(13) . . . . ? Pt2 N8 C38 C44 89.0(12) . . . . ? C44 C38 C39 C40 -1(2) . . . . ? N8 C38 C39 C40 172.5(11) . . . . ? C38 C39 C40 C41 3(2) . . . . ? C39 C40 C41 C43 -3(2) . . . . ? C39 C40 C41 O3 178.6(12) . . . . ? C42 O3 C41 C40 1.6(17) . . . . ? C42 O3 C41 C43 -176.4(12) . . . . ? C40 C41 C43 C44 3(2) . . . . ? O3 C41 C43 C44 -178.7(12) . . . . ? C41 C43 C44 C38 -2(2) . . . . ? C39 C38 C44 C43 1(2) . . . . ? N8 C38 C44 C43 -173.0(12) . . . . ? C33 N7 C48 C54 93.5(11) . . . . ? Cu2 N7 C48 C54 -79.9(11) . . . . ? C33 N7 C48 C49 -92.4(12) . . . . ? Cu2 N7 C48 C49 94.2(10) . . . . ? C54 C48 C49 C50 -1.5(19) . . . . ? N7 C48 C49 C50 -175.8(12) . . . . ? C48 C49 C50 C51 0(2) . . . . ? C52 O4 C51 C50 -177.0(13) . . . . ? C52 O4 C51 C53 2.1(18) . . . . ? C49 C50 C51 O4 178.9(13) . . . . ? C49 C50 C51 C53 0(2) . . . . ? O4 C51 C53 C54 -177.7(11) . . . . ? C50 C51 C53 C54 1.3(19) . . . . ? C49 C48 C54 C53 2.7(17) . . . . ? N7 C48 C54 C53 176.8(10) . . . . ? C51 C53 C54 C48 -2.7(18) . . . . ? N8 Pt2 C55 C60 93.6(9) . . . . ? N5 Pt2 C55 C60 78(2) . . . . ? S2 Pt2 C55 C60 -87.2(9) . . . . ? N8 Pt2 C55 C56 -84.8(8) . . . . ? N5 Pt2 C55 C56 -100.8(19) . . . . ? S2 Pt2 C55 C56 94.4(8) . . . . ? C60 C55 C56 C57 -3.9(16) . . . . ? Pt2 C55 C56 C57 174.6(9) . . . . ? C55 C56 C57 C58 3.2(19) . . . . ? C56 C57 C58 C59 -2(2) . . . . ? C57 C58 C59 C60 2(2) . . . . ? C56 C55 C60 C59 3.8(18) . . . . ? Pt2 C55 C60 C59 -174.6(10) . . . . ? C58 C59 C60 C55 -3(2) . . . . ? C64 C61 C62 C63 -1(3) . . . . ? C61 C62 C63 C62 0.7(14) . . . 2_556 ? C62 C61 C64 C61 0.7(13) . . . 2_556 ? C66 C65 C66 C67 -1.7(11) 2_655 . . . ? C65 C66 C67 C68 3(2) . . . . ? C66 C67 C68 C67 -1.7(11) . . . 2_655 ? _diffrn_measured_fraction_theta_max .989 _diffrn_reflns_theta_full 26.35 _diffrn_measured_fraction_theta_full .989 _refine_diff_density_max 2.682 _refine_diff_density_min -2.656 _refine_diff_density_rms .324 #===END data_moret18_ch_07 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H37 K N4 Pt' _chemical_formula_structural ? _chemical_absolute_configuration ? _chemical_formula_sum 'C36 H37 K N4 Pt' _chemical_formula_weight 759.89 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' .2009 .2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.5793(12) _cell_length_b 9.2999(11) _cell_length_c 28.4841(15) _cell_angle_alpha 90.00 _cell_angle_beta 92.192(11) _cell_angle_gamma 90.00 _cell_volume 3329.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 220(2) _cell_measurement_reflns_used 17022 _cell_measurement_theta_min 2.72 _cell_measurement_theta_max 27.49 _exptl_crystal_description 'Cut fragment' _exptl_crystal_colour orange _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.516 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1512 _exptl_absorpt_coefficient_mu 4.368 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 220(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa CCD' _diffrn_measurement_method 'CCD' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_reflns_number 11901 _diffrn_reflns_av_R_equivalents 0.0480 _diffrn_reflns_av_sigmaI/netI 0.0571 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_theta_max 27.49 _reflns_number_total 7439 _reflns_number_gt 6160 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo + Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et Al., 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson,1976)' _computing_publication_material 'SHELXL97' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.8467P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 'riding' _refine_ls_extinction_method 'SHELXL97' _refine_ls_extinction_coef 0.0026(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 7439 _refine_ls_number_parameters 387 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0537 _refine_ls_R_factor_gt 0.0412 _refine_ls_wR_factor_ref 0.1195 _refine_ls_wR_factor_gt 0.1098 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.345244(14) 0.655564(19) 0.328604(6) 0.02998(9) Uani 1 d . . . K1 K 0.39222(10) 0.46108(14) 0.19051(5) 0.0467(3) Uani 1 d . . . N1 N 0.2376(3) 0.5248(4) 0.29288(13) 0.0335(9) Uani 1 d . . . N2 N 0.2239(3) 0.4890(5) 0.24818(14) 0.0385(10) Uani 1 d . . . N3 N 0.1797(4) 0.3400(5) 0.16684(17) 0.0476(13) Uani 1 d . . . N9 N 0.2505(3) 0.5741(5) 0.38269(14) 0.0340(9) Uani 1 d . . . C4 C 0.1102(5) 0.3354(6) 0.1989(2) 0.0445(14) Uani 1 d . . . C5 C 0.1429(4) 0.3929(7) 0.24548(18) 0.0409(12) Uani 1 d . . . C6 C 0.1038(5) 0.3662(7) 0.2901(2) 0.0472(14) Uani 1 d . . . C7 C 0.1675(4) 0.4541(6) 0.31943(17) 0.0377(11) Uani 1 d . . . C8 C 0.1757(4) 0.4855(6) 0.36949(17) 0.0400(12) Uani 1 d . . . C10 C 0.2712(4) 0.6083(6) 0.43141(17) 0.0367(11) Uani 1 d . . . C11 C 0.3328(4) 0.5153(6) 0.45946(19) 0.0414(12) Uani 1 d . . . C12 C 0.3592(5) 0.5563(6) 0.50533(18) 0.0451(13) Uani 1 d . . . H12 H 0.4009 0.4950 0.5247 0.054 Uiso 1 calc R . . C13 C 0.3251(5) 0.6857(7) 0.5226(2) 0.0506(15) Uani 1 d . . . H13 H 0.3433 0.7122 0.5538 0.061 Uiso 1 calc R . . C14 C 0.2641(4) 0.7766(7) 0.4944(2) 0.0475(13) Uani 1 d . . . H14 H 0.2412 0.8647 0.5066 0.057 Uiso 1 calc R . . C15 C 0.2362(4) 0.7411(6) 0.44864(18) 0.0408(12) Uani 1 d . . . C16 C 0.1699(5) 0.8418(7) 0.4179(2) 0.0559(17) Uani 1 d . . . H16A H 0.0974 0.8066 0.4151 0.084 Uiso 1 calc R . . H16B H 0.1994 0.8465 0.3869 0.084 Uiso 1 calc R . . H16C H 0.1705 0.9370 0.4318 0.084 Uiso 1 calc R . . C17 C 0.3725(6) 0.3754(7) 0.4405(2) 0.0575(17) Uani 1 d . . . H17A H 0.4112 0.3236 0.4653 0.086 Uiso 1 calc R . . H17B H 0.4193 0.3942 0.4149 0.086 Uiso 1 calc R . . H17C H 0.3125 0.3179 0.4291 0.086 Uiso 1 calc R . . C18 C 0.1015(5) 0.4183(8) 0.4032(2) 0.0565(16) Uani 1 d . . . H18A H 0.1146 0.4588 0.4343 0.085 Uiso 1 calc R . . H18B H 0.1133 0.3153 0.4043 0.085 Uiso 1 calc R . . H18C H 0.0285 0.4374 0.3928 0.085 Uiso 1 calc R . . C19 C 0.0216(6) 0.2565(10) 0.3044(2) 0.082(3) Uani 1 d . . . H19A H -0.0492 0.2931 0.2969 0.123 Uiso 1 calc R . . H19B H 0.0294 0.2390 0.3379 0.123 Uiso 1 calc R . . H19C H 0.0322 0.1673 0.2876 0.123 Uiso 1 calc R . . C20 C 0.0000(5) 0.2793(10) 0.1916(2) 0.070(2) Uani 1 d . . . H20A H -0.0204 0.2832 0.1584 0.106 Uiso 1 calc R . . H20B H -0.0486 0.3376 0.2092 0.106 Uiso 1 calc R . . H20C H -0.0029 0.1805 0.2024 0.106 Uiso 1 calc R . . C21 C 0.1498(4) 0.2968(8) 0.1199(2) 0.0538(16) Uani 1 d . . . C22 C 0.1573(6) 0.1566(8) 0.1054(3) 0.068(2) Uani 1 d . . . C23 C 0.1328(7) 0.1263(12) 0.0581(4) 0.091(3) Uani 1 d . . . H23 H 0.1339 0.0308 0.0474 0.109 Uiso 1 calc R . . C24 C 0.1073(7) 0.2351(16) 0.0274(3) 0.102(4) Uani 1 d . . . H24 H 0.0921 0.2128 -0.0043 0.123 Uiso 1 calc R . . C25 C 0.1033(5) 0.3708(11) 0.0411(2) 0.076(3) Uani 1 d . . . H25 H 0.0846 0.4418 0.0188 0.091 Uiso 1 calc R . . C26 C 0.1258(5) 0.4116(10) 0.0871(2) 0.0609(18) Uani 1 d . . . C27 C 0.1222(7) 0.5612(10) 0.1017(3) 0.085(3) Uani 1 d . . . H27A H 0.0828 0.6169 0.0780 0.128 Uiso 1 calc R . . H27B H 0.1941 0.5985 0.1053 0.128 Uiso 1 calc R . . H27C H 0.0873 0.5682 0.1314 0.128 Uiso 1 calc R . . C28 C 0.1901(7) 0.0441(9) 0.1397(4) 0.098(3) Uani 1 d . . . H28A H 0.2633 0.0604 0.1504 0.147 Uiso 1 calc R . . H28B H 0.1841 -0.0496 0.1249 0.147 Uiso 1 calc R . . H28C H 0.1444 0.0479 0.1664 0.147 Uiso 1 calc R . . C29 C 0.4295(4) 0.7104(6) 0.27304(19) 0.0400(12) Uani 1 d . . . C30 C 0.5334(5) 0.6678(6) 0.2688(2) 0.0511(15) Uani 1 d . . . H30 H 0.5670 0.6184 0.2941 0.061 Uiso 1 calc R . . C31 C 0.5913(7) 0.6943(9) 0.2291(3) 0.076(2) Uani 1 d . . . H31 H 0.6621 0.6623 0.2281 0.091 Uiso 1 calc R . . C32 C 0.5475(8) 0.7648(8) 0.1923(3) 0.085(3) Uani 1 d . . . H32 H 0.5872 0.7851 0.1658 0.102 Uiso 1 calc R . . C33 C 0.4425(9) 0.8068(8) 0.1942(3) 0.087(3) Uani 1 d . . . H33 H 0.4100 0.8538 0.1681 0.104 Uiso 1 calc R . . C34 C 0.3831(6) 0.7810(7) 0.2341(2) 0.0613(18) Uani 1 d . . . H34 H 0.3118 0.8113 0.2346 0.074 Uiso 1 calc R . . C35 C 0.4420(4) 0.7764(6) 0.36989(17) 0.0354(11) Uani 1 d . . . C36 C 0.4218(5) 0.9229(6) 0.3781(2) 0.0444(13) Uani 1 d . . . H36 H 0.3646 0.9672 0.3615 0.053 Uiso 1 calc R . . C37 C 0.4828(5) 1.0042(6) 0.4095(2) 0.0573(16) Uani 1 d . . . H37 H 0.4655 1.1013 0.4144 0.069 Uiso 1 calc R . . C38 C 0.5688(6) 0.9443(8) 0.4339(2) 0.0650(19) Uani 1 d . . . H38 H 0.6103 0.9991 0.4555 0.078 Uiso 1 calc R . . C39 C 0.5923(5) 0.8004(8) 0.4257(2) 0.0552(16) Uani 1 d . . . H39 H 0.6512 0.7575 0.4414 0.066 Uiso 1 calc R . . C40 C 0.5303(4) 0.7209(6) 0.3947(2) 0.0429(12) Uani 1 d . . . H40 H 0.5482 0.6240 0.3900 0.052 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.03579(13) 0.03355(13) 0.02050(12) -0.00258(7) -0.00006(7) -0.00278(7) K1 0.0496(7) 0.0467(7) 0.0443(7) -0.0054(6) 0.0090(5) 0.0001(5) N1 0.041(2) 0.039(2) 0.0201(19) -0.0021(17) -0.0016(16) -0.0021(18) N2 0.044(2) 0.050(3) 0.022(2) -0.0042(18) -0.0012(17) -0.008(2) N3 0.049(3) 0.068(4) 0.025(2) -0.014(2) -0.006(2) -0.005(2) N9 0.038(2) 0.042(2) 0.0211(19) -0.0010(17) 0.0002(16) -0.0046(18) C4 0.046(3) 0.059(4) 0.028(3) -0.014(2) -0.011(2) -0.002(2) C5 0.047(3) 0.053(3) 0.022(2) -0.004(2) -0.004(2) -0.007(3) C6 0.049(3) 0.067(4) 0.026(3) -0.004(2) 0.001(2) -0.020(3) C7 0.041(3) 0.050(3) 0.022(2) -0.002(2) -0.0036(19) -0.010(2) C8 0.040(3) 0.055(3) 0.025(2) -0.002(2) -0.0016(19) -0.009(2) C10 0.034(2) 0.056(3) 0.019(2) -0.005(2) -0.0016(18) -0.010(2) C11 0.044(3) 0.050(3) 0.030(3) -0.011(2) 0.001(2) -0.004(2) C12 0.056(3) 0.055(3) 0.024(2) 0.004(2) -0.003(2) -0.006(3) C13 0.059(4) 0.067(4) 0.026(3) -0.013(3) -0.002(2) -0.010(3) C14 0.048(3) 0.059(3) 0.036(3) -0.019(3) 0.000(2) -0.004(3) C15 0.037(3) 0.060(4) 0.025(2) -0.008(2) 0.002(2) 0.001(2) C16 0.050(4) 0.068(4) 0.049(4) -0.008(3) 0.003(3) 0.013(3) C17 0.070(4) 0.055(4) 0.046(4) -0.005(3) -0.014(3) 0.008(3) C18 0.055(3) 0.087(5) 0.028(3) 0.000(3) 0.002(2) -0.026(3) C19 0.089(5) 0.114(7) 0.044(4) -0.009(4) 0.005(3) -0.063(5) C20 0.049(3) 0.123(6) 0.039(3) -0.023(4) -0.005(3) -0.024(4) C21 0.037(3) 0.089(4) 0.035(3) -0.023(3) 0.000(2) 0.002(3) C22 0.051(4) 0.086(6) 0.067(5) -0.038(4) -0.005(3) 0.002(3) C23 0.065(5) 0.125(8) 0.084(7) -0.064(6) 0.012(5) -0.010(5) C24 0.065(5) 0.199(12) 0.042(5) -0.053(7) 0.006(4) -0.017(6) C25 0.050(4) 0.148(8) 0.030(3) -0.018(4) 0.002(3) 0.002(4) C26 0.047(3) 0.111(6) 0.025(3) -0.008(3) 0.007(2) 0.007(4) C27 0.094(6) 0.118(8) 0.046(4) 0.008(5) 0.020(4) 0.027(5) C28 0.085(5) 0.081(6) 0.125(9) -0.042(6) -0.013(6) 0.002(5) C29 0.058(3) 0.030(2) 0.033(3) -0.003(2) 0.009(2) -0.011(2) C30 0.055(4) 0.058(4) 0.041(3) -0.019(3) 0.013(3) -0.015(3) C31 0.078(5) 0.086(5) 0.064(5) -0.023(4) 0.031(4) -0.031(4) C32 0.131(7) 0.061(5) 0.068(5) -0.009(4) 0.062(5) -0.031(5) C33 0.163(10) 0.051(4) 0.048(4) 0.021(3) 0.021(5) 0.007(5) C34 0.102(5) 0.042(3) 0.041(3) 0.008(3) 0.016(3) 0.017(3) C35 0.042(3) 0.038(3) 0.026(2) -0.004(2) 0.002(2) -0.008(2) C36 0.048(3) 0.038(3) 0.047(3) -0.010(2) 0.005(2) 0.000(2) C37 0.074(4) 0.039(3) 0.060(4) -0.020(3) 0.007(3) -0.012(3) C38 0.078(4) 0.063(4) 0.054(4) -0.013(3) -0.010(3) -0.024(3) C39 0.051(3) 0.067(4) 0.047(4) 0.006(3) -0.016(3) -0.015(3) C40 0.047(3) 0.040(3) 0.041(3) 0.004(2) -0.009(2) -0.008(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C29 2.004(5) . ? Pt1 C35 2.004(5) . ? Pt1 N1 2.060(4) . ? Pt1 N9 2.124(4) . ? K1 N2 2.741(4) . ? K1 N3 2.955(5) . ? K1 C30 3.094(5) 2_645 ? K1 C36 3.125(6) 2_645 ? K1 C34 3.227(7) . ? K1 C35 3.246(5) 2_645 ? K1 C33 3.278(8) . ? K1 C29 3.323(5) . ? K1 C37 3.332(7) 2_645 ? K1 C29 3.371(5) 2_645 ? K1 C31 3.377(8) 2_645 ? K1 C30 3.395(6) . ? N1 N2 1.321(5) . ? N1 C7 1.354(6) . ? N2 C5 1.356(7) . ? N3 C4 1.289(8) . ? N3 C21 1.433(7) . ? N9 C8 1.295(6) . ? N9 C10 1.438(6) . ? C4 C5 1.474(7) . ? C4 C20 1.488(8) . ? C5 C6 1.402(7) . ? C6 C7 1.399(7) . ? C6 C19 1.519(8) . ? C7 C8 1.456(6) . ? C8 C18 1.502(7) . ? C10 C11 1.392(8) . ? C10 C15 1.407(8) . ? C11 C12 1.389(7) . ? C11 C17 1.502(8) . ? C12 C13 1.375(8) . ? C13 C14 1.380(9) . ? C14 C15 1.376(7) . ? C15 C16 1.512(8) . ? C21 C22 1.371(9) . ? C21 C26 1.443(11) . ? C22 C23 1.400(12) . ? C22 C28 1.479(12) . ? C23 C24 1.366(15) . ? C24 C25 1.322(14) . ? C25 C26 1.382(9) . ? C26 C27 1.453(12) . ? C29 C30 1.376(8) . ? C29 C34 1.397(8) . ? C29 K1 3.371(5) 2_655 ? C30 C31 1.391(9) . ? C30 K1 3.094(5) 2_655 ? C31 C32 1.339(12) . ? C31 K1 3.377(8) 2_655 ? C32 C33 1.380(13) . ? C33 C34 1.406(10) . ? C35 C40 1.393(7) . ? C35 C36 1.407(8) . ? C35 K1 3.246(5) 2_655 ? C36 C37 1.382(8) . ? C36 K1 3.125(6) 2_655 ? C37 C38 1.381(10) . ? C37 K1 3.332(7) 2_655 ? C38 C39 1.393(10) . ? C39 C40 1.372(8) . ? C40 K1 3.466(6) 2_655 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C29 Pt1 C35 89.6(2) . . ? C29 Pt1 N1 96.76(19) . . ? C35 Pt1 N1 173.62(18) . . ? C29 Pt1 N9 172.87(18) . . ? C35 Pt1 N9 96.86(18) . . ? N1 Pt1 N9 76.76(15) . . ? N2 K1 N3 57.32(13) . . ? N2 K1 C30 95.07(15) . 2_645 ? N3 K1 C30 90.42(17) . 2_645 ? N2 K1 C36 177.74(15) . 2_645 ? N3 K1 C36 120.43(16) . 2_645 ? C30 K1 C36 84.90(15) 2_645 2_645 ? N2 K1 C34 69.06(16) . . ? N3 K1 C34 113.19(18) . . ? C30 K1 C34 133.11(19) 2_645 . ? C36 K1 C34 112.57(17) 2_645 . ? N2 K1 C35 153.43(14) . 2_645 ? N3 K1 C35 105.75(14) . 2_645 ? C30 K1 C35 62.66(15) 2_645 2_645 ? C36 K1 C35 25.43(14) 2_645 2_645 ? C34 K1 C35 136.46(17) . 2_645 ? N2 K1 C33 92.3(2) . . ? N3 K1 C33 123.6(2) . . ? C30 K1 C33 142.9(2) 2_645 . ? C36 K1 C33 89.0(2) 2_645 . ? C34 K1 C33 24.95(18) . . ? C35 K1 C33 114.1(2) 2_645 . ? N2 K1 C29 66.50(13) . . ? N3 K1 C29 121.95(14) . . ? C30 K1 C29 108.55(17) 2_645 . ? C36 K1 C29 115.66(15) 2_645 . ? C34 K1 C29 24.57(15) . . ? C35 K1 C29 131.94(14) 2_645 . ? C33 K1 C29 43.21(17) . . ? N2 K1 C37 154.41(15) . 2_645 ? N3 K1 C37 107.65(16) . 2_645 ? C30 K1 C37 106.29(15) 2_645 2_645 ? C36 K1 C37 24.46(14) 2_645 2_645 ? C34 K1 C37 104.06(16) . 2_645 ? C35 K1 C37 43.65(13) 2_645 2_645 ? C33 K1 C37 79.17(19) . 2_645 ? C29 K1 C37 117.57(15) . 2_645 ? N2 K1 C29 113.63(14) . 2_645 ? N3 K1 C29 113.10(15) . 2_645 ? C30 K1 C29 24.09(15) 2_645 2_645 ? C36 K1 C29 66.97(14) 2_645 2_645 ? C34 K1 C29 123.50(16) . 2_645 ? C35 K1 C29 50.50(13) 2_645 2_645 ? C33 K1 C29 122.9(2) . 2_645 ? C29 K1 C29 100.98(6) . 2_645 ? C37 K1 C29 90.95(14) 2_645 2_645 ? N2 K1 C31 72.05(16) . 2_645 ? N3 K1 C31 84.6(2) . 2_645 ? C30 K1 C31 24.32(16) 2_645 2_645 ? C36 K1 C31 108.21(16) 2_645 2_645 ? C34 K1 C31 114.7(2) . 2_645 ? C35 K1 C31 86.94(16) 2_645 2_645 ? C33 K1 C31 133.8(2) . 2_645 ? C29 K1 C31 91.71(19) . 2_645 ? C37 K1 C31 130.53(16) 2_645 2_645 ? C29 K1 C31 42.31(15) 2_645 2_645 ? N2 K1 C30 87.09(14) . . ? N3 K1 C30 144.27(15) . . ? C30 K1 C30 96.33(6) 2_645 . ? C36 K1 C30 95.15(16) 2_645 . ? C34 K1 C30 41.46(18) . . ? C35 K1 C30 108.51(14) 2_645 . ? C33 K1 C30 47.8(2) . . ? C29 K1 C30 23.61(14) . . ? C37 K1 C30 103.99(16) 2_645 . ? C29 K1 C30 82.18(15) 2_645 . ? C31 K1 C30 87.3(2) 2_645 . ? N2 N1 C7 110.6(4) . . ? N2 N1 Pt1 133.1(3) . . ? C7 N1 Pt1 116.2(3) . . ? N1 N2 C5 106.9(4) . . ? N1 N2 K1 121.8(3) . . ? C5 N2 K1 120.0(3) . . ? C4 N3 C21 119.4(5) . . ? C4 N3 K1 118.9(3) . . ? C21 N3 K1 121.5(4) . . ? C8 N9 C10 121.6(4) . . ? C8 N9 Pt1 116.0(3) . . ? C10 N9 Pt1 122.3(3) . . ? N3 C4 C5 116.9(5) . . ? N3 C4 C20 124.5(5) . . ? C5 C4 C20 118.6(5) . . ? N2 C5 C6 110.7(5) . . ? N2 C5 C4 118.3(5) . . ? C6 C5 C4 131.0(5) . . ? C7 C6 C5 103.0(5) . . ? C7 C6 C19 127.7(5) . . ? C5 C6 C19 128.9(5) . . ? N1 C7 C6 108.7(4) . . ? N1 C7 C8 115.2(4) . . ? C6 C7 C8 136.1(5) . . ? N9 C8 C7 115.9(4) . . ? N9 C8 C18 122.8(5) . . ? C7 C8 C18 121.4(4) . . ? C11 C10 C15 121.3(5) . . ? C11 C10 N9 119.6(5) . . ? C15 C10 N9 118.9(5) . . ? C12 C11 C10 118.5(5) . . ? C12 C11 C17 120.4(5) . . ? C10 C11 C17 121.1(5) . . ? C13 C12 C11 120.7(5) . . ? C12 C13 C14 120.1(5) . . ? C15 C14 C13 121.4(6) . . ? C14 C15 C10 118.0(5) . . ? C14 C15 C16 121.1(5) . . ? C10 C15 C16 121.0(5) . . ? C22 C21 N3 121.9(7) . . ? C22 C21 C26 121.6(6) . . ? N3 C21 C26 116.0(6) . . ? C21 C22 C23 117.7(9) . . ? C21 C22 C28 119.7(7) . . ? C23 C22 C28 122.6(8) . . ? C24 C23 C22 120.3(9) . . ? C25 C24 C23 121.9(8) . . ? C24 C25 C26 122.2(9) . . ? C25 C26 C21 116.1(8) . . ? C25 C26 C27 121.8(8) . . ? C21 C26 C27 122.1(6) . . ? C30 C29 C34 115.8(6) . . ? C30 C29 Pt1 121.9(5) . . ? C34 C29 Pt1 122.0(5) . . ? C30 C29 K1 81.2(3) . . ? C34 C29 K1 73.9(3) . . ? Pt1 C29 K1 108.45(19) . . ? C30 C29 K1 66.6(3) . 2_655 ? C34 C29 K1 99.9(4) . 2_655 ? Pt1 C29 K1 107.4(2) . 2_655 ? K1 C29 K1 140.77(17) . 2_655 ? C29 C30 C31 123.3(7) . . ? C29 C30 K1 89.3(3) . 2_655 ? C31 C30 K1 89.3(4) . 2_655 ? C29 C30 K1 75.2(3) . . ? C31 C30 K1 80.9(4) . . ? K1 C30 K1 152.7(3) 2_655 . ? C32 C31 C30 120.8(8) . . ? C32 C31 K1 100.6(5) . 2_655 ? C30 C31 K1 66.3(4) . 2_655 ? C32 C31 K1 77.7(5) . . ? C30 C31 K1 75.7(4) . . ? K1 C31 K1 134.5(2) 2_655 . ? C31 C32 C33 118.3(7) . . ? C31 C32 K1 80.0(4) . . ? C33 C32 K1 71.9(5) . . ? C32 C33 C34 121.5(8) . . ? C32 C33 K1 84.5(5) . . ? C34 C33 K1 75.5(4) . . ? C29 C34 C33 120.3(7) . . ? C29 C34 K1 81.5(3) . . ? C33 C34 K1 79.5(4) . . ? C40 C35 C36 114.9(5) . . ? C40 C35 Pt1 123.0(4) . . ? C36 C35 Pt1 122.1(4) . . ? C40 C35 K1 87.1(3) . 2_655 ? C36 C35 K1 72.5(3) . 2_655 ? Pt1 C35 K1 111.94(19) . 2_655 ? C37 C36 C35 122.6(5) . . ? C37 C36 K1 86.2(4) . 2_655 ? C35 C36 K1 82.1(3) . 2_655 ? C38 C37 C36 120.7(6) . . ? C38 C37 K1 89.7(4) . 2_655 ? C36 C37 K1 69.4(3) . 2_655 ? C37 C38 C39 118.0(6) . . ? C40 C39 C38 120.5(6) . . ? C39 C40 C35 123.3(6) . . ? C39 C40 K1 86.2(4) . 2_655 ? C35 C40 K1 69.3(3) . 2_655 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C29 Pt1 N1 N2 -1.5(5) . . . . ? C35 Pt1 N1 N2 -177.9(16) . . . . ? N9 Pt1 N1 N2 -178.5(5) . . . . ? C29 Pt1 N1 C7 175.2(4) . . . . ? C35 Pt1 N1 C7 -1.2(19) . . . . ? N9 Pt1 N1 C7 -1.8(4) . . . . ? C7 N1 N2 C5 0.2(6) . . . . ? Pt1 N1 N2 C5 177.1(4) . . . . ? C7 N1 N2 K1 -143.3(3) . . . . ? Pt1 N1 N2 K1 33.6(6) . . . . ? N3 K1 N2 N1 162.8(4) . . . . ? C30 K1 N2 N1 75.6(4) 2_645 . . . ? C36 K1 N2 N1 165(4) 2_645 . . . ? C34 K1 N2 N1 -58.9(4) . . . . ? C35 K1 N2 N1 107.0(4) 2_645 . . . ? C33 K1 N2 N1 -68.1(4) . . . . ? C29 K1 N2 N1 -32.5(4) . . . . ? C37 K1 N2 N1 -137.6(4) 2_645 . . . ? C29 K1 N2 N1 59.6(4) 2_645 . . . ? C31 K1 N2 N1 67.6(4) 2_645 . . . ? C30 K1 N2 N1 -20.5(4) . . . . ? N3 K1 N2 C5 24.0(4) . . . . ? C30 K1 N2 C5 -63.3(4) 2_645 . . . ? C36 K1 N2 C5 26(4) 2_645 . . . ? C34 K1 N2 C5 162.3(4) . . . . ? C35 K1 N2 C5 -31.9(6) 2_645 . . . ? C33 K1 N2 C5 153.1(4) . . . . ? C29 K1 N2 C5 -171.3(4) . . . . ? C37 K1 N2 C5 83.6(5) 2_645 . . . ? C29 K1 N2 C5 -79.2(4) 2_645 . . . ? C31 K1 N2 C5 -71.2(4) 2_645 . . . ? C30 K1 N2 C5 -159.4(4) . . . . ? N2 K1 N3 C4 -11.9(4) . . . . ? C30 K1 N3 C4 83.8(4) 2_645 . . . ? C36 K1 N3 C4 168.1(4) 2_645 . . . ? C34 K1 N3 C4 -54.5(5) . . . . ? C35 K1 N3 C4 145.4(4) 2_645 . . . ? C33 K1 N3 C4 -80.4(5) . . . . ? C29 K1 N3 C4 -28.5(5) . . . . ? C37 K1 N3 C4 -168.9(4) 2_645 . . . ? C29 K1 N3 C4 92.2(4) 2_645 . . . ? C31 K1 N3 C4 60.2(4) 2_645 . . . ? C30 K1 N3 C4 -17.7(6) . . . . ? N2 K1 N3 C21 163.2(5) . . . . ? C30 K1 N3 C21 -101.0(5) 2_645 . . . ? C36 K1 N3 C21 -16.7(5) 2_645 . . . ? C34 K1 N3 C21 120.7(5) . . . . ? C35 K1 N3 C21 -39.4(5) 2_645 . . . ? C33 K1 N3 C21 94.8(5) . . . . ? C29 K1 N3 C21 146.7(5) . . . . ? C37 K1 N3 C21 6.2(5) 2_645 . . . ? C29 K1 N3 C21 -92.7(5) 2_645 . . . ? C31 K1 N3 C21 -124.7(5) 2_645 . . . ? C30 K1 N3 C21 157.5(5) . . . . ? C29 Pt1 N9 C8 -24.1(17) . . . . ? C35 Pt1 N9 C8 -179.1(4) . . . . ? N1 Pt1 N9 C8 0.8(4) . . . . ? C29 Pt1 N9 C10 152.5(15) . . . . ? C35 Pt1 N9 C10 -2.5(4) . . . . ? N1 Pt1 N9 C10 177.4(4) . . . . ? C21 N3 C4 C5 -174.9(6) . . . . ? K1 N3 C4 C5 0.4(7) . . . . ? C21 N3 C4 C20 3.9(10) . . . . ? K1 N3 C4 C20 179.1(6) . . . . ? N1 N2 C5 C6 -0.2(7) . . . . ? K1 N2 C5 C6 144.0(4) . . . . ? N1 N2 C5 C4 179.5(5) . . . . ? K1 N2 C5 C4 -36.3(7) . . . . ? N3 C4 C5 N2 22.7(8) . . . . ? C20 C4 C5 N2 -156.1(6) . . . . ? N3 C4 C5 C6 -157.6(7) . . . . ? C20 C4 C5 C6 23.6(10) . . . . ? N2 C5 C6 C7 0.2(7) . . . . ? C4 C5 C6 C7 -179.5(6) . . . . ? N2 C5 C6 C19 -173.3(7) . . . . ? C4 C5 C6 C19 6.9(12) . . . . ? N2 N1 C7 C6 0.0(6) . . . . ? Pt1 N1 C7 C6 -177.5(4) . . . . ? N2 N1 C7 C8 179.9(5) . . . . ? Pt1 N1 C7 C8 2.4(6) . . . . ? C5 C6 C7 N1 -0.1(6) . . . . ? C19 C6 C7 N1 173.5(7) . . . . ? C5 C6 C7 C8 180.0(6) . . . . ? C19 C6 C7 C8 -6.4(12) . . . . ? C10 N9 C8 C7 -176.5(5) . . . . ? Pt1 N9 C8 C7 0.2(6) . . . . ? C10 N9 C8 C18 3.5(8) . . . . ? Pt1 N9 C8 C18 -179.9(5) . . . . ? N1 C7 C8 N9 -1.7(7) . . . . ? C6 C7 C8 N9 178.2(6) . . . . ? N1 C7 C8 C18 178.4(5) . . . . ? C6 C7 C8 C18 -1.7(10) . . . . ? C8 N9 C10 C11 81.9(6) . . . . ? Pt1 N9 C10 C11 -94.6(5) . . . . ? C8 N9 C10 C15 -103.4(6) . . . . ? Pt1 N9 C10 C15 80.1(5) . . . . ? C15 C10 C11 C12 0.1(8) . . . . ? N9 C10 C11 C12 174.7(5) . . . . ? C15 C10 C11 C17 -178.3(5) . . . . ? N9 C10 C11 C17 -3.8(8) . . . . ? C10 C11 C12 C13 0.2(8) . . . . ? C17 C11 C12 C13 178.6(6) . . . . ? C11 C12 C13 C14 -0.2(9) . . . . ? C12 C13 C14 C15 -0.1(9) . . . . ? C13 C14 C15 C10 0.3(9) . . . . ? C13 C14 C15 C16 -179.7(6) . . . . ? C11 C10 C15 C14 -0.4(8) . . . . ? N9 C10 C15 C14 -175.0(5) . . . . ? C11 C10 C15 C16 179.6(5) . . . . ? N9 C10 C15 C16 5.0(8) . . . . ? C4 N3 C21 C22 -88.3(8) . . . . ? K1 N3 C21 C22 96.5(7) . . . . ? C4 N3 C21 C26 100.1(7) . . . . ? K1 N3 C21 C26 -75.0(6) . . . . ? N3 C21 C22 C23 -176.0(6) . . . . ? C26 C21 C22 C23 -4.9(10) . . . . ? N3 C21 C22 C28 4.3(11) . . . . ? C26 C21 C22 C28 175.4(7) . . . . ? C21 C22 C23 C24 3.0(12) . . . . ? C28 C22 C23 C24 -177.3(8) . . . . ? C22 C23 C24 C25 -0.9(13) . . . . ? C23 C24 C25 C26 0.7(12) . . . . ? C24 C25 C26 C21 -2.4(10) . . . . ? C24 C25 C26 C27 179.4(7) . . . . ? C22 C21 C26 C25 4.6(9) . . . . ? N3 C21 C26 C25 176.2(6) . . . . ? C22 C21 C26 C27 -177.3(7) . . . . ? N3 C21 C26 C27 -5.7(9) . . . . ? C35 Pt1 C29 C30 66.3(5) . . . . ? N1 Pt1 C29 C30 -113.3(4) . . . . ? N9 Pt1 C29 C30 -89.0(16) . . . . ? C35 Pt1 C29 C34 -120.6(5) . . . . ? N1 Pt1 C29 C34 59.8(5) . . . . ? N9 Pt1 C29 C34 84.2(17) . . . . ? C35 Pt1 C29 K1 157.2(2) . . . . ? N1 Pt1 C29 K1 -22.4(2) . . . . ? N9 Pt1 C29 K1 2.0(17) . . . . ? C35 Pt1 C29 K1 -6.5(2) . . . 2_655 ? N1 Pt1 C29 K1 173.89(18) . . . 2_655 ? N9 Pt1 C29 K1 -161.7(14) . . . 2_655 ? N2 K1 C29 C30 149.0(4) . . . . ? N3 K1 C29 C30 164.1(3) . . . . ? C30 K1 C29 C30 61.5(4) 2_645 . . . ? C36 K1 C29 C30 -31.8(4) 2_645 . . . ? C34 K1 C29 C30 -120.3(6) . . . . ? C35 K1 C29 C30 -8.0(4) 2_645 . . . ? C33 K1 C29 C30 -89.2(5) . . . . ? C37 K1 C29 C30 -59.1(4) 2_645 . . . ? C29 K1 C29 C30 37.8(4) 2_645 . . . ? C31 K1 C29 C30 79.4(4) 2_645 . . . ? N2 K1 C29 C34 -90.8(4) . . . . ? N3 K1 C29 C34 -75.6(4) . . . . ? C30 K1 C29 C34 -178.3(4) 2_645 . . . ? C36 K1 C29 C34 88.5(4) 2_645 . . . ? C35 K1 C29 C34 112.2(4) 2_645 . . . ? C33 K1 C29 C34 31.1(5) . . . . ? C37 K1 C29 C34 61.1(4) 2_645 . . . ? C29 K1 C29 C34 158.1(4) 2_645 . . . ? C31 K1 C29 C34 -160.4(4) 2_645 . . . ? C30 K1 C29 C34 120.3(6) . . . . ? N2 K1 C29 Pt1 28.2(2) . . . . ? N3 K1 C29 Pt1 43.3(3) . . . . ? C30 K1 C29 Pt1 -59.3(3) 2_645 . . . ? C36 K1 C29 Pt1 -152.6(2) 2_645 . . . ? C34 K1 C29 Pt1 119.0(5) . . . . ? C35 K1 C29 Pt1 -128.8(2) 2_645 . . . ? C33 K1 C29 Pt1 150.1(4) . . . . ? C37 K1 C29 Pt1 -179.9(2) 2_645 . . . ? C29 K1 C29 Pt1 -82.97(17) 2_645 . . . ? C31 K1 C29 Pt1 -41.4(3) 2_645 . . . ? C30 K1 C29 Pt1 -120.8(5) . . . . ? N2 K1 C29 K1 -176.8(3) . . . 2_655 ? N3 K1 C29 K1 -161.7(3) . . . 2_655 ? C30 K1 C29 K1 95.7(3) 2_645 . . 2_655 ? C36 K1 C29 K1 2.5(3) 2_645 . . 2_655 ? C34 K1 C29 K1 -86.0(5) . . . 2_655 ? C35 K1 C29 K1 26.2(4) 2_645 . . 2_655 ? C33 K1 C29 K1 -54.9(4) . . . 2_655 ? C37 K1 C29 K1 -24.9(4) 2_645 . . 2_655 ? C29 K1 C29 K1 72.0(3) 2_645 . . 2_655 ? C31 K1 C29 K1 113.6(3) 2_645 . . 2_655 ? C30 K1 C29 K1 34.2(3) . . . 2_655 ? C34 C29 C30 C31 1.2(9) . . . . ? Pt1 C29 C30 C31 174.7(5) . . . . ? K1 C29 C30 C31 68.4(6) . . . . ? K1 C29 C30 C31 -88.8(6) 2_655 . . . ? C34 C29 C30 K1 90.0(5) . . . 2_655 ? Pt1 C29 C30 K1 -96.5(3) . . . 2_655 ? K1 C29 C30 K1 157.19(18) . . . 2_655 ? C34 C29 C30 K1 -67.2(5) . . . . ? Pt1 C29 C30 K1 106.3(4) . . . . ? K1 C29 C30 K1 -157.19(18) 2_655 . . . ? N2 K1 C30 C29 -28.3(4) . . . . ? N3 K1 C30 C29 -23.4(5) . . . . ? C30 K1 C30 C29 -123.0(4) 2_645 . . . ? C36 K1 C30 C29 151.5(4) 2_645 . . . ? C34 K1 C30 C29 32.9(3) . . . . ? C35 K1 C30 C29 173.7(3) 2_645 . . . ? C33 K1 C30 C29 67.6(4) . . . . ? C37 K1 C30 C29 128.4(3) 2_645 . . . ? C29 K1 C30 C29 -142.6(3) 2_645 . . . ? C31 K1 C30 C29 -100.4(4) 2_645 . . . ? N2 K1 C30 C31 -156.3(5) . . . . ? N3 K1 C30 C31 -151.5(5) . . . . ? C30 K1 C30 C31 108.9(5) 2_645 . . . ? C36 K1 C30 C31 23.5(5) 2_645 . . . ? C34 K1 C30 C31 -95.2(5) . . . . ? C35 K1 C30 C31 45.6(5) 2_645 . . . ? C33 K1 C30 C31 -60.5(5) . . . . ? C29 K1 C30 C31 -128.1(7) . . . . ? C37 K1 C30 C31 0.3(5) 2_645 . . . ? C29 K1 C30 C31 89.3(5) 2_645 . . . ? C31 K1 C30 C31 131.5(5) 2_645 . . . ? N2 K1 C30 K1 -85.8(5) . . . 2_655 ? N3 K1 C30 K1 -81.0(5) . . . 2_655 ? C30 K1 C30 K1 179.4(5) 2_645 . . 2_655 ? C36 K1 C30 K1 94.0(5) 2_645 . . 2_655 ? C34 K1 C30 K1 -24.7(4) . . . 2_655 ? C35 K1 C30 K1 116.1(4) 2_645 . . 2_655 ? C33 K1 C30 K1 10.0(4) . . . 2_655 ? C29 K1 C30 K1 -57.6(5) . . . 2_655 ? C37 K1 C30 K1 70.8(5) 2_645 . . 2_655 ? C29 K1 C30 K1 159.8(5) 2_645 . . 2_655 ? C31 K1 C30 K1 -158.0(5) 2_645 . . 2_655 ? C29 C30 C31 C32 0.3(11) . . . . ? K1 C30 C31 C32 -88.5(7) 2_655 . . . ? K1 C30 C31 C32 65.9(7) . . . . ? C29 C30 C31 K1 88.8(5) . . . 2_655 ? K1 C30 C31 K1 154.3(2) . . . 2_655 ? C29 C30 C31 K1 -65.6(5) . . . . ? K1 C30 C31 K1 -154.3(2) 2_655 . . . ? N2 K1 C31 C32 -101.6(5) . . . . ? N3 K1 C31 C32 -64.7(8) . . . . ? C30 K1 C31 C32 158.4(5) 2_645 . . . ? C36 K1 C31 C32 77.8(5) 2_645 . . . ? C34 K1 C31 C32 -64.8(5) . . . . ? C35 K1 C31 C32 96.1(5) 2_645 . . . ? C33 K1 C31 C32 -30.6(5) . . . . ? C29 K1 C31 C32 -98.5(6) . . . . ? C37 K1 C31 C32 53.7(5) 2_645 . . . ? C29 K1 C31 C32 145.9(5) 2_645 . . . ? C31 K1 C31 C32 -176.7(5) 2_645 . . . ? C30 K1 C31 C32 -126.6(8) . . . . ? N2 K1 C31 C30 25.0(5) . . . . ? N3 K1 C31 C30 61.9(9) . . . . ? C30 K1 C31 C30 -75.0(5) 2_645 . . . ? C36 K1 C31 C30 -155.6(5) 2_645 . . . ? C34 K1 C31 C30 61.9(5) . . . . ? C35 K1 C31 C30 -137.3(5) 2_645 . . . ? C33 K1 C31 C30 96.0(5) . . . . ? C29 K1 C31 C30 28.1(4) . . . . ? C37 K1 C31 C30 -179.7(5) 2_645 . . . ? C29 K1 C31 C30 -87.5(5) 2_645 . . . ? C31 K1 C31 C30 -50.1(5) 2_645 . . . ? N2 K1 C31 K1 -8.8(5) . . . 2_655 ? N3 K1 C31 K1 28.1(9) . . . 2_655 ? C30 K1 C31 K1 -108.8(4) 2_645 . . 2_655 ? C36 K1 C31 K1 170.6(5) 2_645 . . 2_655 ? C34 K1 C31 K1 28.1(3) . . . 2_655 ? C35 K1 C31 K1 -171.1(4) 2_645 . . 2_655 ? C33 K1 C31 K1 62.2(4) . . . 2_655 ? C29 K1 C31 K1 -5.7(3) . . . 2_655 ? C37 K1 C31 K1 146.5(4) 2_645 . . 2_655 ? C29 K1 C31 K1 -121.3(4) 2_645 . . 2_655 ? C31 K1 C31 K1 -83.8(5) 2_645 . . 2_655 ? C30 K1 C31 K1 -33.8(3) . . . 2_655 ? C30 C31 C32 C33 -1.8(12) . . . . ? K1 C31 C32 C33 -70.5(8) 2_655 . . . ? K1 C31 C32 C33 63.0(7) . . . . ? C30 C31 C32 K1 -64.8(6) . . . . ? K1 C31 C32 K1 -133.5(2) 2_655 . . . ? N2 K1 C32 C31 86.6(5) . . . . ? N3 K1 C32 C31 149.6(5) . . . . ? C30 K1 C32 C31 -25.6(6) 2_645 . . . ? C36 K1 C32 C31 -94.9(5) 2_645 . . . ? C34 K1 C32 C31 93.5(5) . . . . ? C35 K1 C32 C31 -85.0(5) 2_645 . . . ? C33 K1 C32 C31 124.4(7) . . . . ? C29 K1 C32 C31 60.5(5) . . . . ? C37 K1 C32 C31 -121.0(5) 2_645 . . . ? C29 K1 C32 C31 -34.5(5) 2_645 . . . ? C31 K1 C32 C31 4.0(6) 2_645 . . . ? C30 K1 C32 C31 29.3(4) . . . . ? N2 K1 C32 C33 -37.8(6) . . . . ? N3 K1 C32 C33 25.2(6) . . . . ? C30 K1 C32 C33 -150.0(5) 2_645 . . . ? C36 K1 C32 C33 140.7(6) 2_645 . . . ? C34 K1 C32 C33 -30.8(4) . . . . ? C35 K1 C32 C33 150.6(5) 2_645 . . . ? C29 K1 C32 C33 -63.9(5) . . . . ? C37 K1 C32 C33 114.6(5) 2_645 . . . ? C29 K1 C32 C33 -158.9(5) 2_645 . . . ? C31 K1 C32 C33 -120.4(5) 2_645 . . . ? C30 K1 C32 C33 -95.1(5) . . . . ? C31 C32 C33 C34 1.9(13) . . . . ? K1 C32 C33 C34 69.3(7) . . . . ? C31 C32 C33 K1 -67.4(7) . . . . ? N2 K1 C33 C32 145.1(5) . . . . ? N3 K1 C33 C32 -163.3(5) . . . . ? C30 K1 C33 C32 43.6(7) 2_645 . . . ? C36 K1 C33 C32 -36.7(5) 2_645 . . . ? C34 K1 C33 C32 124.5(8) . . . . ? C35 K1 C33 C32 -32.4(5) 2_645 . . . ? C29 K1 C33 C32 93.9(6) . . . . ? C37 K1 C33 C32 -59.2(5) 2_645 . . . ? C29 K1 C33 C32 24.9(6) 2_645 . . . ? C31 K1 C33 C32 78.0(6) 2_645 . . . ? C30 K1 C33 C32 61.2(5) . . . . ? N2 K1 C33 C34 20.6(5) . . . . ? N3 K1 C33 C34 72.2(6) . . . . ? C30 K1 C33 C34 -81.0(7) 2_645 . . . ? C36 K1 C33 C34 -161.2(5) 2_645 . . . ? C35 K1 C33 C34 -157.0(5) 2_645 . . . ? C29 K1 C33 C34 -30.6(4) . . . . ? C37 K1 C33 C34 176.3(6) 2_645 . . . ? C29 K1 C33 C34 -99.7(5) 2_645 . . . ? C31 K1 C33 C34 -46.5(7) 2_645 . . . ? C30 K1 C33 C34 -63.3(5) . . . . ? C30 C29 C34 C33 -1.1(9) . . . . ? Pt1 C29 C34 C33 -174.6(5) . . . . ? K1 C29 C34 C33 -72.6(6) . . . . ? K1 C29 C34 C33 67.6(7) 2_655 . . . ? C30 C29 C34 K1 71.5(5) . . . . ? Pt1 C29 C34 K1 -102.0(4) . . . . ? K1 C29 C34 K1 140.17(17) 2_655 . . . ? C32 C33 C34 C29 -0.4(12) . . . . ? K1 C33 C34 C29 73.7(6) . . . . ? C32 C33 C34 K1 -74.1(8) . . . . ? N2 K1 C34 C29 79.1(4) . . . . ? N3 K1 C34 C29 116.6(4) . . . . ? C30 K1 C34 C29 2.3(5) 2_645 . . . ? C36 K1 C34 C29 -102.6(4) 2_645 . . . ? C35 K1 C34 C29 -91.8(4) 2_645 . . . ? C33 K1 C34 C29 -123.1(7) . . . . ? C37 K1 C34 C29 -126.8(4) 2_645 . . . ? C29 K1 C34 C29 -26.1(5) 2_645 . . . ? C31 K1 C34 C29 21.7(5) 2_645 . . . ? C30 K1 C34 C29 -31.5(3) . . . . ? N2 K1 C34 C33 -157.9(6) . . . . ? N3 K1 C34 C33 -120.3(5) . . . . ? C30 K1 C34 C33 125.3(5) 2_645 . . . ? C36 K1 C34 C33 20.4(6) 2_645 . . . ? C35 K1 C34 C33 31.2(6) 2_645 . . . ? C29 K1 C34 C33 123.1(7) . . . . ? C37 K1 C34 C33 -3.8(6) 2_645 . . . ? C29 K1 C34 C33 97.0(5) 2_645 . . . ? C31 K1 C34 C33 144.8(5) 2_645 . . . ? C30 K1 C34 C33 91.6(6) . . . . ? C29 Pt1 C35 C40 -94.4(5) . . . . ? N1 Pt1 C35 C40 82.0(18) . . . . ? N9 Pt1 C35 C40 82.6(5) . . . . ? C29 Pt1 C35 C36 89.5(4) . . . . ? N1 Pt1 C35 C36 -94.1(17) . . . . ? N9 Pt1 C35 C36 -93.5(4) . . . . ? C29 Pt1 C35 K1 7.0(2) . . . 2_655 ? N1 Pt1 C35 K1 -176.6(16) . . . 2_655 ? N9 Pt1 C35 K1 -176.04(19) . . . 2_655 ? C40 C35 C36 C37 -2.1(8) . . . . ? Pt1 C35 C36 C37 174.4(5) . . . . ? K1 C35 C36 C37 -80.3(6) 2_655 . . . ? C40 C35 C36 K1 78.2(4) . . . 2_655 ? Pt1 C35 C36 K1 -105.4(3) . . . 2_655 ? C35 C36 C37 C38 1.3(10) . . . . ? K1 C36 C37 C38 -76.7(6) 2_655 . . . ? C35 C36 C37 K1 78.1(5) . . . 2_655 ? C36 C37 C38 C39 0.3(10) . . . . ? K1 C37 C38 C39 -65.3(6) 2_655 . . . ? C37 C38 C39 C40 -1.1(10) . . . . ? C38 C39 C40 C35 0.2(10) . . . . ? C38 C39 C40 K1 62.3(6) . . . 2_655 ? C36 C35 C40 C39 1.3(8) . . . . ? Pt1 C35 C40 C39 -175.1(5) . . . . ? K1 C35 C40 C39 70.5(6) 2_655 . . . ? C36 C35 C40 K1 -69.2(4) . . . 2_655 ? Pt1 C35 C40 K1 114.4(4) . . . 2_655 ? _diffrn_measured_fraction_theta_max .974 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full .974 _refine_diff_density_max 1.356 _refine_diff_density_min -1.599 _refine_diff_density_rms .174 #===END data_moret19t_chen_07 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H43 Cu N6 Pt, 2(C2 H3 N)' _chemical_formula_structural ? _chemical_absolute_configuration ? _chemical_formula_sum 'C44 H49 Cu N8 Pt' _chemical_formula_weight 948.54 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.5439(12) _cell_length_b 12.6310(12) _cell_length_c 14.1299(13) _cell_angle_alpha 69.921(12) _cell_angle_beta 85.038(11) _cell_angle_gamma 89.992(10) _cell_volume 2093.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 220(2) _cell_measurement_reflns_used 19252 _cell_measurement_theta_min 2.97 _cell_measurement_theta_max 27.48 _exptl_crystal_description 'Cut fragment' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.505 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 952 _exptl_absorpt_coefficient_mu 3.885 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 220(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa CCD' _diffrn_measurement_method 'CCD' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_reflns_number 16067 _diffrn_reflns_av_R_equivalents 0.0678 _diffrn_reflns_av_sigmaI/netI 0.0716 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.97 _diffrn_reflns_theta_max 27.48 _reflns_number_total 9582 _reflns_number_gt 8562 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo + Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et Al., 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson,1976)' _computing_publication_material 'SHELXL97' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+1.4846P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 'riding' _refine_ls_extinction_method 'SHELXL97' _refine_ls_extinction_coef 0.0222(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 9582 _refine_ls_number_parameters 499 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0505 _refine_ls_R_factor_gt 0.0436 _refine_ls_wR_factor_ref 0.1134 _refine_ls_wR_factor_gt 0.1090 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt -0.268531(12) -0.390085(14) 0.701943(12) 0.02014(8) Uani 1 d . . . Cu1 Cu -0.27328(5) -0.29317(5) 0.37434(5) 0.02978(14) Uani 1 d . . . N1 N -0.3041(3) -0.2464(3) 0.5804(3) 0.0213(8) Uani 1 d . . . N2 N -0.3054(3) -0.2196(3) 0.4813(3) 0.0224(8) Uani 1 d . . . N3 N -0.3061(3) -0.1247(3) 0.2818(3) 0.0245(8) Uani 1 d . . . N9 N -0.2947(3) -0.2660(3) 0.7698(3) 0.0209(7) Uani 1 d . . . N29 N -0.1214(4) -0.3011(4) 0.3217(4) 0.0374(10) Uani 1 d . . . N32 N -0.3627(4) -0.4195(4) 0.3741(3) 0.0317(9) Uani 1 d . . . C4 C -0.3287(4) -0.0580(4) 0.3318(4) 0.0246(9) Uani 1 d . . . C5 C -0.3272(3) -0.1067(4) 0.4417(3) 0.0224(9) Uani 1 d . . . C6 C -0.3369(4) -0.0599(4) 0.5187(3) 0.0237(9) Uani 1 d . . . C7 C -0.3214(3) -0.1512(4) 0.6053(3) 0.0219(9) Uani 1 d . . . C8 C -0.3192(4) -0.1668(4) 0.7124(3) 0.0237(9) Uani 1 d . . . C10 C -0.2920(4) -0.2882(4) 0.8776(3) 0.0244(9) Uani 1 d . . . C11 C -0.1990(4) -0.2628(5) 0.9137(4) 0.0330(11) Uani 1 d . . . C12 C -0.2006(5) -0.2867(5) 1.0177(4) 0.0426(14) Uani 1 d . . . H12 H -0.1390 -0.2710 1.0447 0.051 Uiso 1 calc R . . C13 C -0.2907(6) -0.3328(6) 1.0819(4) 0.0516(17) Uani 1 d . . . H13 H -0.2900 -0.3477 1.1518 0.062 Uiso 1 calc R . . C14 C -0.3808(6) -0.3570(5) 1.0448(4) 0.0453(15) Uani 1 d . . . H14 H -0.4415 -0.3888 1.0895 0.054 Uiso 1 calc R . . C15 C -0.3843(5) -0.3350(5) 0.9406(4) 0.0346(11) Uani 1 d . . . C16 C -0.4832(5) -0.3594(6) 0.8974(5) 0.0478(15) Uani 1 d . . . H16A H -0.5123 -0.2890 0.8566 0.072 Uiso 1 calc R . . H16B H -0.5361 -0.4000 0.9521 0.072 Uiso 1 calc R . . H16C H -0.4648 -0.4049 0.8556 0.072 Uiso 1 calc R . . C17 C -0.1022(5) -0.2110(6) 0.8430(5) 0.0453(14) Uani 1 d . . . H17A H -0.0978 -0.2388 0.7868 0.068 Uiso 1 calc R . . H17B H -0.0385 -0.2310 0.8789 0.068 Uiso 1 calc R . . H17C H -0.1076 -0.1296 0.8176 0.068 Uiso 1 calc R . . C18 C -0.3446(4) -0.0714(4) 0.7503(4) 0.0310(10) Uani 1 d . . . H18A H -0.3569 -0.1006 0.8236 0.047 Uiso 1 calc R . . H18B H -0.4084 -0.0351 0.7219 0.047 Uiso 1 calc R . . H18C H -0.2850 -0.0171 0.7300 0.047 Uiso 1 calc R . . C19 C -0.3544(5) 0.0604(4) 0.5106(4) 0.0364(12) Uani 1 d . . . H19A H -0.4300 0.0758 0.5068 0.055 Uiso 1 calc R . . H19B H -0.3139 0.1104 0.4502 0.055 Uiso 1 calc R . . H19C H -0.3308 0.0727 0.5697 0.055 Uiso 1 calc R . . C20 C -0.3550(5) 0.0639(5) 0.2838(4) 0.0361(12) Uani 1 d . . . H20A H -0.2939 0.1113 0.2831 0.054 Uiso 1 calc R . . H20B H -0.4161 0.0812 0.3224 0.054 Uiso 1 calc R . . H20C H -0.3720 0.0778 0.2150 0.054 Uiso 1 calc R . . C21 C -0.2950(4) -0.0794(4) 0.1739(4) 0.0268(10) Uani 1 d . . . C22 C -0.1997(4) -0.0238(5) 0.1228(4) 0.0315(11) Uani 1 d . . . C23 C -0.1894(5) 0.0173(5) 0.0180(4) 0.0393(13) Uani 1 d . . . H23 H -0.1256 0.0553 -0.0168 0.047 Uiso 1 calc R . . C24 C -0.2717(6) 0.0031(5) -0.0362(4) 0.0438(14) Uani 1 d . . . H24 H -0.2644 0.0325 -0.1073 0.053 Uiso 1 calc R . . C25 C -0.3644(5) -0.0545(5) 0.0150(4) 0.0394(13) Uani 1 d . . . H25 H -0.4198 -0.0649 -0.0221 0.047 Uiso 1 calc R . . C26 C -0.3780(4) -0.0975(4) 0.1203(4) 0.0279(10) Uani 1 d . . . C27 C -0.4795(4) -0.1605(5) 0.1759(4) 0.0383(12) Uani 1 d . . . H27A H -0.4634 -0.2376 0.2143 0.057 Uiso 1 calc R . . H27B H -0.5300 -0.1604 0.1275 0.057 Uiso 1 calc R . . H27C H -0.5106 -0.1240 0.2216 0.057 Uiso 1 calc R . . C28 C -0.1089(4) -0.0044(5) 0.1803(5) 0.0418(13) Uani 1 d . . . H28A H -0.0431 0.0135 0.1358 0.063 Uiso 1 calc R . . H28B H -0.1002 -0.0721 0.2377 0.063 Uiso 1 calc R . . H28C H -0.1256 0.0578 0.2040 0.063 Uiso 1 calc R . . C30 C -0.0354(4) -0.2901(5) 0.2856(4) 0.0332(11) Uani 1 d . . . C31 C 0.0744(4) -0.2726(6) 0.2397(5) 0.0432(14) Uani 1 d . . . H31A H 0.0749 -0.2335 0.1674 0.065 Uiso 1 calc R . . H31B H 0.1075 -0.3450 0.2520 0.065 Uiso 1 calc R . . H31C H 0.1142 -0.2277 0.2691 0.065 Uiso 1 calc R . . C33 C -0.4086(4) -0.4998(5) 0.3829(4) 0.0342(11) Uani 1 d . . . C34 C -0.4668(5) -0.6039(6) 0.3943(6) 0.0559(18) Uani 1 d . . . H34A H -0.5094 -0.5916 0.3376 0.084 Uiso 1 calc R . . H34B H -0.5134 -0.6268 0.4568 0.084 Uiso 1 calc R . . H34C H -0.4163 -0.6626 0.3961 0.084 Uiso 1 calc R . . C35 C -0.2492(4) -0.4995(4) 0.6292(3) 0.0225(9) Uani 1 d . . . C36 C -0.3208(4) -0.5932(5) 0.6459(4) 0.0302(11) Uani 1 d . . . H36 H -0.3815 -0.6032 0.6924 0.036 Uiso 1 calc R . . C37 C -0.3043(5) -0.6703(5) 0.5963(4) 0.0385(12) Uani 1 d . . . H37 H -0.3530 -0.7317 0.6110 0.046 Uiso 1 calc R . . C38 C -0.2181(5) -0.6585(5) 0.5262(4) 0.0400(13) Uani 1 d . . . H38 H -0.2073 -0.7110 0.4928 0.048 Uiso 1 calc R . . C39 C -0.1471(5) -0.5668(5) 0.5058(4) 0.0385(12) Uani 1 d . . . H39 H -0.0876 -0.5571 0.4580 0.046 Uiso 1 calc R . . C40 C -0.1635(4) -0.4898(5) 0.5554(4) 0.0308(10) Uani 1 d . . . H40 H -0.1149 -0.4281 0.5389 0.037 Uiso 1 calc R . . C41 C -0.2301(4) -0.5136(4) 0.8282(4) 0.0279(10) Uani 1 d . . . C42 C -0.2962(4) -0.6089(5) 0.8806(4) 0.0361(12) Uani 1 d . . . H42 H -0.3620 -0.6166 0.8561 0.043 Uiso 1 calc R . . C43 C -0.2679(6) -0.6924(6) 0.9673(4) 0.0462(15) Uani 1 d . . . H43 H -0.3139 -0.7556 1.0000 0.055 Uiso 1 calc R . . C44 C -0.1715(7) -0.6825(6) 1.0057(5) 0.0547(18) Uani 1 d . . . H44 H -0.1520 -0.7385 1.0647 0.066 Uiso 1 calc R . . C45 C -0.1057(7) -0.5906(6) 0.9569(6) 0.0584(19) Uani 1 d . . . H45 H -0.0399 -0.5834 0.9818 0.070 Uiso 1 calc R . . C46 C -0.1355(5) -0.5067(5) 0.8698(5) 0.0472(15) Uani 1 d . . . H46 H -0.0895 -0.4433 0.8383 0.057 Uiso 1 calc R . . N47 N -0.1402(7) -0.7695(8) 0.3117(6) 0.079(2) Uani 1 d . . . C48 C -0.1509(7) -0.6783(9) 0.2727(6) 0.064(2) Uani 1 d . . . C49 C -0.1627(12) -0.5590(10) 0.2247(9) 0.129(5) Uani 1 d . . . H49A H -0.2296 -0.5457 0.1934 0.194 Uiso 1 calc R . . H49B H -0.1035 -0.5285 0.1733 0.194 Uiso 1 calc R . . H49C H -0.1629 -0.5224 0.2748 0.194 Uiso 1 calc R . . N50 N 0.1022(6) -0.0650(7) 0.3651(7) 0.088(3) Uani 1 d . . . C51 C 0.0361(5) -0.1039(6) 0.4276(6) 0.0538(17) Uani 1 d . . . C52 C -0.0470(6) -0.1565(9) 0.5082(7) 0.075(3) Uani 1 d . . . H52A H -0.0272 -0.1500 0.5709 0.113 Uiso 1 calc R . . H52B H -0.0555 -0.2356 0.5163 0.113 Uiso 1 calc R . . H52C H -0.1139 -0.1192 0.4914 0.113 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01949(10) 0.01748(11) 0.02349(11) -0.00701(7) -0.00238(6) -0.00098(6) Cu1 0.0332(3) 0.0243(3) 0.0346(3) -0.0142(3) -0.0006(2) -0.0025(2) N1 0.0203(17) 0.022(2) 0.0226(18) -0.0080(15) -0.0037(14) -0.0024(15) N2 0.0228(17) 0.022(2) 0.0233(18) -0.0086(16) -0.0045(14) -0.0038(15) N3 0.0280(19) 0.0183(19) 0.0245(19) -0.0030(16) -0.0056(15) -0.0018(15) N9 0.0196(17) 0.022(2) 0.0209(17) -0.0078(15) -0.0013(14) -0.0034(14) N29 0.035(2) 0.034(3) 0.039(2) -0.010(2) 0.0060(19) 0.003(2) N32 0.034(2) 0.026(2) 0.039(2) -0.0140(19) -0.0073(18) -0.0025(18) C4 0.022(2) 0.023(2) 0.027(2) -0.0059(19) -0.0038(17) -0.0025(17) C5 0.021(2) 0.018(2) 0.027(2) -0.0069(18) -0.0052(17) -0.0004(17) C6 0.023(2) 0.023(2) 0.027(2) -0.0112(19) -0.0044(17) 0.0013(17) C7 0.0189(19) 0.019(2) 0.029(2) -0.0096(18) -0.0003(16) -0.0009(16) C8 0.024(2) 0.023(2) 0.026(2) -0.0114(19) -0.0002(17) 0.0002(17) C10 0.031(2) 0.022(2) 0.020(2) -0.0078(18) -0.0012(17) 0.0012(18) C11 0.039(3) 0.029(3) 0.034(3) -0.014(2) -0.007(2) 0.002(2) C12 0.058(4) 0.040(3) 0.035(3) -0.015(3) -0.023(3) 0.011(3) C13 0.085(5) 0.043(4) 0.026(3) -0.010(3) -0.011(3) 0.020(3) C14 0.067(4) 0.033(3) 0.029(3) -0.007(2) 0.015(3) 0.000(3) C15 0.042(3) 0.026(3) 0.032(3) -0.008(2) 0.010(2) 0.002(2) C16 0.032(3) 0.050(4) 0.053(4) -0.010(3) 0.008(3) -0.010(3) C17 0.032(3) 0.042(4) 0.059(4) -0.011(3) -0.017(3) -0.004(2) C18 0.040(3) 0.025(3) 0.032(2) -0.013(2) -0.009(2) 0.005(2) C19 0.058(3) 0.019(3) 0.033(3) -0.011(2) -0.007(2) 0.002(2) C20 0.050(3) 0.028(3) 0.031(3) -0.010(2) -0.010(2) 0.005(2) C21 0.035(2) 0.020(2) 0.026(2) -0.0075(19) -0.0071(19) 0.0012(19) C22 0.038(3) 0.028(3) 0.028(2) -0.009(2) -0.001(2) -0.003(2) C23 0.050(3) 0.029(3) 0.036(3) -0.010(2) 0.007(2) -0.008(2) C24 0.074(4) 0.034(3) 0.022(2) -0.008(2) -0.005(2) -0.002(3) C25 0.056(3) 0.033(3) 0.031(3) -0.011(2) -0.015(2) 0.001(3) C26 0.034(2) 0.021(2) 0.032(2) -0.012(2) -0.010(2) 0.0020(19) C27 0.033(3) 0.044(3) 0.042(3) -0.019(3) -0.013(2) 0.003(2) C28 0.035(3) 0.041(3) 0.045(3) -0.009(3) -0.004(2) -0.014(2) C30 0.040(3) 0.026(3) 0.030(2) -0.005(2) -0.002(2) 0.005(2) C31 0.034(3) 0.046(4) 0.043(3) -0.009(3) 0.005(2) 0.007(3) C33 0.029(2) 0.034(3) 0.043(3) -0.016(2) -0.008(2) 0.000(2) C34 0.041(3) 0.036(4) 0.092(5) -0.021(4) -0.022(3) -0.010(3) C35 0.025(2) 0.017(2) 0.024(2) -0.0037(17) -0.0070(17) 0.0024(17) C36 0.028(2) 0.031(3) 0.034(3) -0.015(2) -0.001(2) -0.005(2) C37 0.046(3) 0.028(3) 0.044(3) -0.015(2) -0.008(2) -0.004(2) C38 0.061(4) 0.027(3) 0.039(3) -0.019(2) -0.012(3) 0.007(3) C39 0.039(3) 0.037(3) 0.039(3) -0.015(2) 0.002(2) 0.008(2) C40 0.026(2) 0.031(3) 0.034(2) -0.011(2) 0.0008(19) -0.002(2) C41 0.037(2) 0.022(2) 0.026(2) -0.0078(19) -0.0109(19) 0.006(2) C42 0.034(3) 0.034(3) 0.032(3) -0.002(2) 0.003(2) 0.001(2) C43 0.057(4) 0.035(3) 0.034(3) 0.002(2) 0.006(3) 0.007(3) C44 0.084(5) 0.042(4) 0.038(3) -0.009(3) -0.021(3) 0.024(4) C45 0.069(5) 0.047(4) 0.065(4) -0.019(3) -0.043(4) 0.017(4) C46 0.056(4) 0.032(3) 0.054(4) -0.009(3) -0.028(3) 0.003(3) N47 0.087(5) 0.077(6) 0.077(5) -0.034(4) 0.002(4) -0.014(4) C48 0.065(5) 0.070(6) 0.054(4) -0.021(4) 0.011(4) 0.006(4) C49 0.167(13) 0.093(9) 0.101(9) -0.013(7) 0.040(8) 0.059(9) N50 0.069(5) 0.075(6) 0.094(6) 0.002(5) 0.004(4) -0.015(4) C51 0.040(3) 0.047(4) 0.075(5) -0.018(4) -0.016(3) 0.002(3) C52 0.048(4) 0.083(7) 0.099(7) -0.040(6) 0.010(4) -0.012(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C35 1.989(5) . ? Pt1 C41 2.022(5) . ? Pt1 N1 2.106(4) . ? Pt1 N9 2.112(4) . ? Cu1 N32 1.952(4) . ? Cu1 N29 1.999(5) . ? Cu1 N2 2.041(4) . ? Cu1 N3 2.142(4) . ? N1 N2 1.325(5) . ? N1 C7 1.375(6) . ? N2 C5 1.378(6) . ? N3 C4 1.289(6) . ? N3 C21 1.427(6) . ? N9 C8 1.291(6) . ? N9 C10 1.454(5) . ? N29 C30 1.141(7) . ? N32 C33 1.130(7) . ? C4 C5 1.463(6) . ? C4 C20 1.504(7) . ? C5 C6 1.402(6) . ? C6 C7 1.392(7) . ? C6 C19 1.502(7) . ? C7 C8 1.460(6) . ? C8 C18 1.502(7) . ? C10 C11 1.393(7) . ? C10 C15 1.394(7) . ? C11 C12 1.394(7) . ? C11 C17 1.496(8) . ? C12 C13 1.379(10) . ? C13 C14 1.363(10) . ? C14 C15 1.406(8) . ? C15 C16 1.505(8) . ? C21 C22 1.395(7) . ? C21 C26 1.402(7) . ? C22 C23 1.385(7) . ? C22 C28 1.520(7) . ? C23 C24 1.383(9) . ? C24 C25 1.378(9) . ? C25 C26 1.393(7) . ? C26 C27 1.507(8) . ? C30 C31 1.454(7) . ? C33 C34 1.457(8) . ? C35 C40 1.406(7) . ? C35 C36 1.427(7) . ? C36 C37 1.388(8) . ? C37 C38 1.373(9) . ? C38 C39 1.395(8) . ? C39 C40 1.388(8) . ? C41 C46 1.384(8) . ? C41 C42 1.403(8) . ? C42 C43 1.388(8) . ? C43 C44 1.390(10) . ? C44 C45 1.364(11) . ? C45 C46 1.401(9) . ? N47 C48 1.107(11) . ? C48 C49 1.438(14) . ? N50 C51 1.133(10) . ? C51 C52 1.449(11) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C35 Pt1 C41 88.07(19) . . ? C35 Pt1 N1 99.25(16) . . ? C41 Pt1 N1 172.33(17) . . ? C35 Pt1 N9 175.67(15) . . ? C41 Pt1 N9 96.15(17) . . ? N1 Pt1 N9 76.59(15) . . ? N32 Cu1 N29 112.5(2) . . ? N32 Cu1 N2 120.31(17) . . ? N29 Cu1 N2 119.34(18) . . ? N32 Cu1 N3 119.95(17) . . ? N29 Cu1 N3 99.57(18) . . ? N2 Cu1 N3 78.84(16) . . ? N2 N1 C7 109.0(4) . . ? N2 N1 Pt1 136.1(3) . . ? C7 N1 Pt1 114.6(3) . . ? N1 N2 C5 107.6(4) . . ? N1 N2 Cu1 138.3(3) . . ? C5 N2 Cu1 113.8(3) . . ? C4 N3 C21 119.0(4) . . ? C4 N3 Cu1 114.2(3) . . ? C21 N3 Cu1 126.6(3) . . ? C8 N9 C10 118.9(4) . . ? C8 N9 Pt1 117.5(3) . . ? C10 N9 Pt1 123.5(3) . . ? C30 N29 Cu1 170.7(5) . . ? C33 N32 Cu1 172.2(5) . . ? N3 C4 C5 116.3(4) . . ? N3 C4 C20 124.0(4) . . ? C5 C4 C20 119.6(4) . . ? N2 C5 C6 110.2(4) . . ? N2 C5 C4 116.8(4) . . ? C6 C5 C4 132.8(4) . . ? C7 C6 C5 103.3(4) . . ? C7 C6 C19 127.6(4) . . ? C5 C6 C19 129.0(4) . . ? N1 C7 C6 109.8(4) . . ? N1 C7 C8 115.4(4) . . ? C6 C7 C8 134.8(4) . . ? N9 C8 C7 115.8(4) . . ? N9 C8 C18 123.7(4) . . ? C7 C8 C18 120.5(4) . . ? C11 C10 C15 122.8(5) . . ? C11 C10 N9 119.6(4) . . ? C15 C10 N9 117.5(4) . . ? C10 C11 C12 117.2(5) . . ? C10 C11 C17 121.0(5) . . ? C12 C11 C17 121.8(5) . . ? C13 C12 C11 121.3(6) . . ? C14 C13 C12 120.4(5) . . ? C13 C14 C15 121.1(6) . . ? C10 C15 C14 117.2(6) . . ? C10 C15 C16 120.7(5) . . ? C14 C15 C16 122.2(5) . . ? C22 C21 C26 120.6(5) . . ? C22 C21 N3 120.0(4) . . ? C26 C21 N3 119.3(4) . . ? C23 C22 C21 119.2(5) . . ? C23 C22 C28 119.7(5) . . ? C21 C22 C28 121.1(5) . . ? C24 C23 C22 120.9(5) . . ? C25 C24 C23 119.5(5) . . ? C24 C25 C26 121.4(5) . . ? C25 C26 C21 118.3(5) . . ? C25 C26 C27 121.3(5) . . ? C21 C26 C27 120.4(5) . . ? N29 C30 C31 178.2(6) . . ? N32 C33 C34 179.4(6) . . ? C40 C35 C36 114.2(4) . . ? C40 C35 Pt1 122.3(4) . . ? C36 C35 Pt1 123.5(4) . . ? C37 C36 C35 122.6(5) . . ? C38 C37 C36 121.1(5) . . ? C37 C38 C39 118.4(5) . . ? C40 C39 C38 120.5(5) . . ? C39 C40 C35 123.2(5) . . ? C46 C41 C42 115.7(5) . . ? C46 C41 Pt1 120.7(4) . . ? C42 C41 Pt1 123.6(4) . . ? C43 C42 C41 122.4(6) . . ? C42 C43 C44 119.9(6) . . ? C45 C44 C43 119.1(6) . . ? C44 C45 C46 120.3(6) . . ? C41 C46 C45 122.5(6) . . ? N47 C48 C49 178.0(12) . . ? N50 C51 C52 178.5(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C35 Pt1 N1 N2 -6.7(4) . . . . ? C41 Pt1 N1 N2 155.7(12) . . . . ? N9 Pt1 N1 N2 174.5(4) . . . . ? C35 Pt1 N1 C7 -179.3(3) . . . . ? C41 Pt1 N1 C7 -16.9(14) . . . . ? N9 Pt1 N1 C7 2.0(3) . . . . ? C7 N1 N2 C5 -1.9(5) . . . . ? Pt1 N1 N2 C5 -174.8(3) . . . . ? C7 N1 N2 Cu1 171.7(3) . . . . ? Pt1 N1 N2 Cu1 -1.2(7) . . . . ? N32 Cu1 N2 N1 66.7(5) . . . . ? N29 Cu1 N2 N1 -80.2(5) . . . . ? N3 Cu1 N2 N1 -175.0(5) . . . . ? N32 Cu1 N2 C5 -120.0(3) . . . . ? N29 Cu1 N2 C5 93.1(3) . . . . ? N3 Cu1 N2 C5 -1.7(3) . . . . ? N32 Cu1 N3 C4 119.2(3) . . . . ? N29 Cu1 N3 C4 -117.7(3) . . . . ? N2 Cu1 N3 C4 0.5(3) . . . . ? N32 Cu1 N3 C21 -67.4(4) . . . . ? N29 Cu1 N3 C21 55.7(4) . . . . ? N2 Cu1 N3 C21 174.0(4) . . . . ? C35 Pt1 N9 C8 -16(2) . . . . ? C41 Pt1 N9 C8 177.9(4) . . . . ? N1 Pt1 N9 C8 0.4(3) . . . . ? C35 Pt1 N9 C10 161(2) . . . . ? C41 Pt1 N9 C10 -5.4(4) . . . . ? N1 Pt1 N9 C10 177.1(4) . . . . ? N32 Cu1 N29 C30 142(3) . . . . ? N2 Cu1 N29 C30 -69(3) . . . . ? N3 Cu1 N29 C30 14(3) . . . . ? N29 Cu1 N32 C33 73(4) . . . . ? N2 Cu1 N32 C33 -76(4) . . . . ? N3 Cu1 N32 C33 -170(3) . . . . ? C21 N3 C4 C5 -173.3(4) . . . . ? Cu1 N3 C4 C5 0.7(5) . . . . ? C21 N3 C4 C20 6.3(7) . . . . ? Cu1 N3 C4 C20 -179.8(4) . . . . ? N1 N2 C5 C6 1.7(5) . . . . ? Cu1 N2 C5 C6 -173.6(3) . . . . ? N1 N2 C5 C4 177.9(4) . . . . ? Cu1 N2 C5 C4 2.6(5) . . . . ? N3 C4 C5 N2 -2.2(6) . . . . ? C20 C4 C5 N2 178.3(4) . . . . ? N3 C4 C5 C6 173.0(5) . . . . ? C20 C4 C5 C6 -6.6(8) . . . . ? N2 C5 C6 C7 -0.9(5) . . . . ? C4 C5 C6 C7 -176.2(5) . . . . ? N2 C5 C6 C19 176.5(5) . . . . ? C4 C5 C6 C19 1.2(9) . . . . ? N2 N1 C7 C6 1.4(5) . . . . ? Pt1 N1 C7 C6 176.0(3) . . . . ? N2 N1 C7 C8 -178.4(4) . . . . ? Pt1 N1 C7 C8 -3.8(5) . . . . ? C5 C6 C7 N1 -0.3(5) . . . . ? C19 C6 C7 N1 -177.7(5) . . . . ? C5 C6 C7 C8 179.5(5) . . . . ? C19 C6 C7 C8 2.0(9) . . . . ? C10 N9 C8 C7 -179.4(4) . . . . ? Pt1 N9 C8 C7 -2.5(5) . . . . ? C10 N9 C8 C18 0.5(7) . . . . ? Pt1 N9 C8 C18 177.4(4) . . . . ? N1 C7 C8 N9 4.2(6) . . . . ? C6 C7 C8 N9 -175.5(5) . . . . ? N1 C7 C8 C18 -175.7(4) . . . . ? C6 C7 C8 C18 4.6(8) . . . . ? C8 N9 C10 C11 -86.0(6) . . . . ? Pt1 N9 C10 C11 97.3(5) . . . . ? C8 N9 C10 C15 94.1(6) . . . . ? Pt1 N9 C10 C15 -82.6(5) . . . . ? C15 C10 C11 C12 0.4(8) . . . . ? N9 C10 C11 C12 -179.5(5) . . . . ? C15 C10 C11 C17 -179.1(5) . . . . ? N9 C10 C11 C17 1.0(8) . . . . ? C10 C11 C12 C13 -0.4(9) . . . . ? C17 C11 C12 C13 179.0(6) . . . . ? C11 C12 C13 C14 0.4(10) . . . . ? C12 C13 C14 C15 -0.3(10) . . . . ? C11 C10 C15 C14 -0.3(8) . . . . ? N9 C10 C15 C14 179.6(5) . . . . ? C11 C10 C15 C16 179.1(5) . . . . ? N9 C10 C15 C16 -1.0(8) . . . . ? C13 C14 C15 C10 0.2(9) . . . . ? C13 C14 C15 C16 -179.2(6) . . . . ? C4 N3 C21 C22 80.2(6) . . . . ? Cu1 N3 C21 C22 -92.9(5) . . . . ? C4 N3 C21 C26 -103.6(5) . . . . ? Cu1 N3 C21 C26 83.3(5) . . . . ? C26 C21 C22 C23 2.3(8) . . . . ? N3 C21 C22 C23 178.5(5) . . . . ? C26 C21 C22 C28 -179.6(5) . . . . ? N3 C21 C22 C28 -3.5(8) . . . . ? C21 C22 C23 C24 -0.4(9) . . . . ? C28 C22 C23 C24 -178.5(6) . . . . ? C22 C23 C24 C25 -1.2(10) . . . . ? C23 C24 C25 C26 0.9(10) . . . . ? C24 C25 C26 C21 0.9(9) . . . . ? C24 C25 C26 C27 -180.0(6) . . . . ? C22 C21 C26 C25 -2.6(8) . . . . ? N3 C21 C26 C25 -178.7(5) . . . . ? C22 C21 C26 C27 178.3(5) . . . . ? N3 C21 C26 C27 2.1(7) . . . . ? Cu1 N29 C30 C31 26(22) . . . . ? Cu1 N32 C33 C34 -54(66) . . . . ? C41 Pt1 C35 C40 -110.2(4) . . . . ? N1 Pt1 C35 C40 67.5(4) . . . . ? N9 Pt1 C35 C40 83(2) . . . . ? C41 Pt1 C35 C36 70.5(4) . . . . ? N1 Pt1 C35 C36 -111.8(4) . . . . ? N9 Pt1 C35 C36 -96(2) . . . . ? C40 C35 C36 C37 2.4(7) . . . . ? Pt1 C35 C36 C37 -178.2(4) . . . . ? C35 C36 C37 C38 -1.3(9) . . . . ? C36 C37 C38 C39 0.0(9) . . . . ? C37 C38 C39 C40 0.1(9) . . . . ? C38 C39 C40 C35 1.2(9) . . . . ? C36 C35 C40 C39 -2.4(7) . . . . ? Pt1 C35 C40 C39 178.2(4) . . . . ? C35 Pt1 C41 C46 112.0(5) . . . . ? N1 Pt1 C41 C46 -50.6(15) . . . . ? N9 Pt1 C41 C46 -69.0(5) . . . . ? C35 Pt1 C41 C42 -69.5(5) . . . . ? N1 Pt1 C41 C42 127.9(12) . . . . ? N9 Pt1 C41 C42 109.5(4) . . . . ? C46 C41 C42 C43 -1.3(8) . . . . ? Pt1 C41 C42 C43 -179.9(5) . . . . ? C41 C42 C43 C44 0.7(10) . . . . ? C42 C43 C44 C45 -0.4(10) . . . . ? C43 C44 C45 C46 0.7(11) . . . . ? C42 C41 C46 C45 1.7(10) . . . . ? Pt1 C41 C46 C45 -179.7(6) . . . . ? C44 C45 C46 C41 -1.4(12) . . . . ? _diffrn_measured_fraction_theta_max .996 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full .996 _refine_diff_density_max 2.274 _refine_diff_density_min -2.433 _refine_diff_density_rms .165 #===END data_moret20_ch_07 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C68 H66 Cu2 N8 O4 Pt2' _chemical_formula_structural ? _chemical_absolute_configuration ? _chemical_formula_sum 'C68 H66 Cu2 N8 O4 Pt2' _chemical_formula_weight 1576.55 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3102(12) _cell_length_b 16.5428(13) _cell_length_c 18.7782(13) _cell_angle_alpha 112.169(11) _cell_angle_beta 95.433(10) _cell_angle_gamma 108.142(11) _cell_volume 3000.8(6) _cell_formula_units_Z 2 _cell_measurement_temperature 220(2) _cell_measurement_reflns_used 27159 _cell_measurement_theta_min 2.98 _cell_measurement_theta_max 27.50 _exptl_crystal_description 'Cut fragment' _exptl_crystal_colour orange _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.745 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1552 _exptl_absorpt_coefficient_mu 5.403 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 220(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa CCD' _diffrn_measurement_method 'CCD' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_reflns_number 24103 _diffrn_reflns_av_R_equivalents 0.0698 _diffrn_reflns_av_sigmaI/netI 0.0782 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.98 _diffrn_reflns_theta_max 27.50 _reflns_number_total 13645 _reflns_number_gt 10661 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo + Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et Al., 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson,1976)' _computing_publication_material 'SHELXL97' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+4.0315P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 'riding' _refine_ls_extinction_method 'SHELXL97' _refine_ls_extinction_coef 0.00117(16) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 13645 _refine_ls_number_parameters 768 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0724 _refine_ls_R_factor_gt 0.0543 _refine_ls_wR_factor_ref 0.1495 _refine_ls_wR_factor_gt 0.1365 _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.99292(2) 0.400581(18) 0.162271(14) 0.02385(9) Uani 1 d . . . Pt2 Pt 0.61875(2) 0.307473(18) 0.298903(14) 0.02551(9) Uani 1 d . . . Cu1 Cu 0.81760(8) 0.39425(7) 0.24699(5) 0.0341(2) Uani 1 d . . . Cu2 Cu 0.76469(8) 0.54698(6) 0.25022(5) 0.02928(19) Uani 1 d . . . O20 O 1.1381(7) 0.0380(5) -0.0852(4) 0.064(2) Uani 1 d . . . O33 O 0.3165(6) 0.7637(5) 0.3074(4) 0.0543(16) Uani 1 d . . . O50 O 0.2871(9) 0.0256(5) 0.4687(5) 0.078(2) Uani 1 d . . . O61 O 1.0067(6) 0.9988(4) 0.2677(4) 0.0520(16) Uani 1 d . . . N7 N 0.6768(5) 0.4518(4) 0.3600(3) 0.0270(12) Uani 1 d . . . N8 N 0.7343(6) 0.5260(4) 0.3453(3) 0.0283(12) Uani 1 d . . . N9 N 0.8210(5) 0.5142(4) 0.1510(3) 0.0242(11) Uani 1 d . . . N10 N 0.8869(5) 0.4602(4) 0.1188(3) 0.0254(11) Uani 1 d . . . N13 N 0.9750(5) 0.3367(4) 0.0379(3) 0.0302(13) Uani 1 d . . . N25 N 0.6416(5) 0.5842(4) 0.1798(3) 0.0280(12) Uani 1 d . . . N37 N 0.8382(6) 0.6934(4) 0.3425(3) 0.0309(13) Uani 1 d . . . N43 N 0.5831(5) 0.3244(4) 0.4113(3) 0.0276(12) Uani 1 d . . . C1 C 0.6334(6) 0.2965(5) 0.1893(4) 0.0283(14) Uani 1 d . . . C2 C 0.6829(8) 0.2349(6) 0.1372(5) 0.046(2) Uani 1 d . . . H2 H 0.7266 0.2053 0.1573 0.056 Uiso 1 calc R . . C3 C 0.6700(11) 0.2169(7) 0.0593(6) 0.062(3) Uani 1 d . . . H3 H 0.7054 0.1760 0.0275 0.075 Uiso 1 calc R . . C4 C 0.6077(11) 0.2565(9) 0.0271(5) 0.071(4) Uani 1 d . . . H4 H 0.5999 0.2433 -0.0268 0.085 Uiso 1 calc R . . C5 C 0.5527(9) 0.3192(8) 0.0747(6) 0.064(3) Uani 1 d . . . H5 H 0.5073 0.3464 0.0525 0.077 Uiso 1 calc R . . C6 C 0.5691(8) 0.3386(7) 0.1556(5) 0.0427(19) Uani 1 d . . . H6 H 0.5360 0.3809 0.1879 0.051 Uiso 1 calc R . . C11 C 0.8664(6) 0.4368(5) 0.0400(4) 0.0239(13) Uani 1 d . . . C12 C 0.9173(6) 0.3680(5) -0.0039(4) 0.0289(15) Uani 1 d . . . C14 C 1.0212(7) 0.2641(5) 0.0021(4) 0.0290(14) Uani 1 d . . . C15 C 0.9357(7) 0.1730(6) -0.0521(5) 0.0378(17) Uani 1 d . . . H15 H 0.8490 0.1620 -0.0693 0.045 Uiso 1 calc R . . C16 C 0.9787(9) 0.0998(6) -0.0801(5) 0.046(2) Uani 1 d . . . H16 H 0.9214 0.0393 -0.1163 0.055 Uiso 1 calc R . . C17 C 1.1065(9) 0.1159(6) -0.0545(5) 0.045(2) Uani 1 d . . . C18 C 1.1920(8) 0.2047(5) -0.0008(4) 0.0357(16) Uani 1 d . . . H18 H 1.2788 0.2158 0.0161 0.043 Uiso 1 calc R . . C19 C 1.1473(7) 0.2757(6) 0.0269(5) 0.0391(18) Uani 1 d . . . H19 H 1.2048 0.3353 0.0647 0.047 Uiso 1 calc R . . C21 C 1.2641(13) 0.0456(10) -0.0554(9) 0.094(5) Uani 1 d . . . H21A H 1.3260 0.0857 -0.0722 0.141 Uiso 1 calc R . . H21B H 1.2683 -0.0165 -0.0758 0.141 Uiso 1 calc R . . H21C H 1.2835 0.0727 0.0021 0.141 Uiso 1 calc R . . C22 C 0.9047(8) 0.3362(6) -0.0921(4) 0.0388(18) Uani 1 d . . . H22A H 0.9634 0.3046 -0.1085 0.058 Uiso 1 calc R . . H22B H 0.9253 0.3906 -0.1038 0.058 Uiso 1 calc R . . H22C H 0.8175 0.2931 -0.1204 0.058 Uiso 1 calc R . . C23 C 0.7863(6) 0.4778(5) 0.0191(4) 0.0262(14) Uani 1 d . . . C24 C 0.7587(6) 0.5258(5) 0.0902(4) 0.0276(14) Uani 1 d . . . C25 C 0.6717(7) 0.5764(5) 0.1135(4) 0.0298(15) Uani 1 d . . . C27 C 0.5652(7) 0.6366(5) 0.2126(4) 0.0310(15) Uani 1 d . . . C28 C 0.5845(7) 0.7248(5) 0.2203(5) 0.0345(16) Uani 1 d . . . H28 H 0.6532 0.7554 0.2034 0.041 Uiso 1 calc R . . C29 C 0.5049(8) 0.7718(6) 0.2527(5) 0.0417(18) Uani 1 d . . . H29 H 0.5205 0.8332 0.2577 0.050 Uiso 1 calc R . . C30 C 0.4025(8) 0.7265(6) 0.2772(5) 0.0388(18) Uani 1 d . . . C31 C 0.3864(8) 0.6383(6) 0.2738(5) 0.0414(18) Uani 1 d . . . H31 H 0.3210 0.6088 0.2935 0.050 Uiso 1 calc R . . C32 C 0.4667(7) 0.5935(6) 0.2414(5) 0.0369(17) Uani 1 d . . . H32 H 0.4546 0.5335 0.2387 0.044 Uiso 1 calc R . . C34 C 0.3274(9) 0.8532(7) 0.3080(6) 0.055(2) Uani 1 d . . . H34A H 0.4123 0.8996 0.3378 0.083 Uiso 1 calc R . . H34B H 0.2636 0.8733 0.3326 0.083 Uiso 1 calc R . . H34C H 0.3134 0.8467 0.2540 0.083 Uiso 1 calc R . . C35 C 0.6277(9) 0.6166(7) 0.0612(5) 0.051(2) Uani 1 d . . . H35A H 0.5936 0.5682 0.0071 0.077 Uiso 1 calc R . . H35B H 0.6996 0.6687 0.0631 0.077 Uiso 1 calc R . . H35C H 0.5614 0.6388 0.0796 0.077 Uiso 1 calc R . . C36 C 0.7370(8) 0.4648(6) -0.0623(4) 0.0368(17) Uani 1 d . . . H36A H 0.8083 0.4888 -0.0832 0.055 Uiso 1 calc R . . H36B H 0.6806 0.4989 -0.0607 0.055 Uiso 1 calc R . . H36C H 0.6899 0.3984 -0.0961 0.055 Uiso 1 calc R . . C38 C 0.8432(7) 0.6964(5) 0.4122(4) 0.0318(15) Uani 1 d . . . C39 C 0.7790(7) 0.6055(5) 0.4150(4) 0.0266(14) Uani 1 d . . . C40 C 0.7469(7) 0.5830(6) 0.4774(4) 0.0316(15) Uani 1 d . . . C41 C 0.6821(7) 0.4847(5) 0.4393(4) 0.0287(14) Uani 1 d . . . C42 C 0.6200(7) 0.4130(5) 0.4653(4) 0.0292(15) Uani 1 d . . . C44 C 0.5149(7) 0.2493(5) 0.4293(4) 0.0311(15) Uani 1 d . . . C45 C 0.3939(7) 0.1870(5) 0.3811(4) 0.0329(15) Uani 1 d . . . H45 H 0.3605 0.1958 0.3380 0.039 Uiso 1 calc R . . C46 C 0.3212(8) 0.1124(6) 0.3950(5) 0.0402(18) Uani 1 d . . . H46 H 0.2401 0.0709 0.3613 0.048 Uiso 1 calc R . . C47 C 0.3678(10) 0.0994(6) 0.4579(5) 0.048(2) Uani 1 d . . . C48 C 0.4888(9) 0.1581(7) 0.5054(5) 0.048(2) Uani 1 d . . . H48 H 0.5230 0.1473 0.5470 0.058 Uiso 1 calc R . . C49 C 0.5611(8) 0.2347(6) 0.4913(5) 0.0404(18) Uani 1 d . . . H49 H 0.6421 0.2763 0.5252 0.049 Uiso 1 calc R . . C51 C 0.3239(16) 0.0026(10) 0.5248(9) 0.098(5) Uani 1 d . . . H51A H 0.3910 -0.0216 0.5125 0.118 Uiso 1 calc R . . H51B H 0.2514 -0.0454 0.5277 0.118 Uiso 1 calc R . . H51C H 0.3563 0.0578 0.5753 0.118 Uiso 1 calc R . . C52 C 0.5934(8) 0.4413(6) 0.5466(4) 0.0378(17) Uani 1 d . . . H52A H 0.5193 0.3915 0.5459 0.057 Uiso 1 calc R . . H52B H 0.5765 0.4988 0.5616 0.057 Uiso 1 calc R . . H52C H 0.6673 0.4519 0.5847 0.057 Uiso 1 calc R . . C53 C 0.7752(10) 0.6479(6) 0.5641(4) 0.049(2) Uani 1 d . . . H53A H 0.7264 0.6881 0.5710 0.073 Uiso 1 calc R . . H53B H 0.8661 0.6865 0.5833 0.073 Uiso 1 calc R . . H53C H 0.7515 0.6108 0.5937 0.073 Uiso 1 calc R . . C54 C 0.9108(9) 0.7825(6) 0.4871(5) 0.048(2) Uani 1 d . . . H54A H 0.9680 0.8311 0.4758 0.072 Uiso 1 calc R . . H54B H 0.9600 0.7682 0.5226 0.072 Uiso 1 calc R . . H54C H 0.8485 0.8046 0.5119 0.072 Uiso 1 calc R . . C55 C 0.8840(7) 0.7754(5) 0.3295(4) 0.0305(15) Uani 1 d . . . C56 C 0.9545(9) 0.7747(6) 0.2730(5) 0.0430(19) Uani 1 d . . . H56 H 0.9755 0.7220 0.2471 0.052 Uiso 1 calc R . . C57 C 0.9945(10) 0.8505(7) 0.2542(6) 0.053(2) Uani 1 d . . . H57 H 1.0444 0.8497 0.2168 0.063 Uiso 1 calc R . . C58 C 0.9616(8) 0.9272(6) 0.2901(5) 0.0380(17) Uani 1 d . . . C59 C 0.8873(10) 0.9272(6) 0.3442(6) 0.050(2) Uani 1 d . . . H59 H 0.8632 0.9787 0.3684 0.060 Uiso 1 calc R . . C60 C 0.8481(9) 0.8511(6) 0.3631(5) 0.046(2) Uani 1 d . . . H60 H 0.7963 0.8512 0.3994 0.055 Uiso 1 calc R . . C62 C 0.9531(13) 1.0694(8) 0.2886(6) 0.068(3) Uani 1 d . . . H62A H 0.8616 1.0405 0.2651 0.102 Uiso 1 calc R . . H62B H 0.9930 1.1154 0.2693 0.102 Uiso 1 calc R . . H62C H 0.9682 1.1004 0.3458 0.102 Uiso 1 calc R . . C63 C 0.5690(8) 0.1684(5) 0.2539(4) 0.0342(16) Uani 1 d . . . C64 C 0.4739(8) 0.1047(6) 0.1834(5) 0.0408(18) Uani 1 d . . . H64 H 0.4313 0.1292 0.1563 0.049 Uiso 1 calc R . . C65 C 0.4403(10) 0.0083(7) 0.1520(6) 0.061(3) Uani 1 d . . . H65 H 0.3765 -0.0314 0.1047 0.073 Uiso 1 calc R . . C66 C 0.5025(13) -0.0301(8) 0.1916(8) 0.073(3) Uani 1 d . . . H66 H 0.4813 -0.0956 0.1704 0.087 Uiso 1 calc R . . C67 C 0.5928(11) 0.0278(7) 0.2602(7) 0.064(3) Uani 1 d . . . H67 H 0.6343 0.0022 0.2866 0.076 Uiso 1 calc R . . C68 C 0.6254(9) 0.1262(6) 0.2924(5) 0.0445(19) Uani 1 d . . . H68 H 0.6865 0.1648 0.3410 0.053 Uiso 1 calc R . . C69 C 1.0188(6) 0.4773(5) 0.2792(4) 0.0244(13) Uani 1 d . . . C70 C 1.0179(7) 0.4402(6) 0.3370(4) 0.0300(15) Uani 1 d . . . H70 H 0.9938 0.3749 0.3201 0.036 Uiso 1 calc R . . C71 C 1.0522(8) 0.4993(7) 0.4176(5) 0.0420(19) Uani 1 d . . . H71 H 1.0491 0.4732 0.4543 0.050 Uiso 1 calc R . . C72 C 1.0904(8) 0.5952(7) 0.4444(4) 0.044(2) Uani 1 d . . . H72 H 1.1150 0.6346 0.4990 0.053 Uiso 1 calc R . . C73 C 1.0924(7) 0.6335(6) 0.3891(5) 0.0384(18) Uani 1 d . . . H73 H 1.1184 0.6990 0.4067 0.046 Uiso 1 calc R . . C74 C 1.0562(7) 0.5751(5) 0.3090(4) 0.0316(15) Uani 1 d . . . H74 H 1.0568 0.6021 0.2730 0.038 Uiso 1 calc R . . C75 C 1.0899(7) 0.3299(6) 0.1891(4) 0.0330(16) Uani 1 d . . . C76 C 1.0353(9) 0.2306(6) 0.1572(5) 0.0415(18) Uani 1 d . . . H76 H 0.9495 0.1990 0.1279 0.050 Uiso 1 calc R . . C77 C 1.1050(11) 0.1780(7) 0.1681(6) 0.053(2) Uani 1 d . . . H77 H 1.0660 0.1121 0.1476 0.063 Uiso 1 calc R . . C78 C 1.2313(12) 0.2239(9) 0.2091(6) 0.063(3) Uani 1 d . . . H78 H 1.2799 0.1885 0.2139 0.076 Uiso 1 calc R . . C79 C 1.2877(9) 0.3197(9) 0.2431(5) 0.057(3) Uani 1 d . . . H79 H 1.3737 0.3500 0.2721 0.069 Uiso 1 calc R . . C80 C 1.2172(7) 0.3725(6) 0.2344(4) 0.0367(17) Uani 1 d . . . H80 H 1.2558 0.4386 0.2597 0.044 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02333(14) 0.02853(15) 0.02239(13) 0.01129(11) 0.00647(9) 0.01246(11) Pt2 0.02537(14) 0.03137(15) 0.02323(14) 0.01360(11) 0.00663(10) 0.01251(11) Cu1 0.0239(4) 0.0429(5) 0.0361(4) 0.0181(4) 0.0109(3) 0.0110(4) Cu2 0.0344(4) 0.0372(5) 0.0224(4) 0.0151(4) 0.0105(3) 0.0174(4) O20 0.072(5) 0.048(4) 0.072(5) 0.011(4) 0.010(4) 0.042(4) O33 0.055(4) 0.064(4) 0.067(4) 0.031(3) 0.031(3) 0.044(3) O50 0.119(7) 0.049(4) 0.083(5) 0.038(4) 0.060(5) 0.033(4) O61 0.060(4) 0.045(3) 0.066(4) 0.039(3) 0.024(3) 0.018(3) N7 0.031(3) 0.033(3) 0.020(3) 0.014(2) 0.011(2) 0.011(3) N8 0.033(3) 0.037(3) 0.022(3) 0.015(3) 0.010(2) 0.019(3) N9 0.025(3) 0.029(3) 0.021(2) 0.012(2) 0.005(2) 0.013(2) N10 0.029(3) 0.028(3) 0.023(3) 0.013(2) 0.007(2) 0.012(2) N13 0.025(3) 0.031(3) 0.029(3) 0.006(3) 0.010(2) 0.011(3) N25 0.028(3) 0.033(3) 0.034(3) 0.021(3) 0.010(2) 0.016(3) N37 0.034(3) 0.035(3) 0.030(3) 0.017(3) 0.013(2) 0.017(3) N43 0.029(3) 0.039(3) 0.028(3) 0.025(3) 0.011(2) 0.016(3) C1 0.025(3) 0.024(3) 0.027(3) 0.009(3) 0.005(3) 0.001(3) C2 0.045(5) 0.046(5) 0.041(4) 0.012(4) 0.024(4) 0.012(4) C3 0.067(6) 0.051(6) 0.039(5) 0.007(4) 0.023(5) -0.004(5) C4 0.066(7) 0.078(8) 0.028(4) 0.020(5) 0.008(4) -0.022(6) C5 0.040(5) 0.081(7) 0.051(5) 0.045(6) -0.018(4) -0.015(5) C6 0.032(4) 0.053(5) 0.042(4) 0.026(4) 0.006(3) 0.008(4) C11 0.025(3) 0.026(3) 0.018(3) 0.007(3) 0.004(2) 0.009(3) C12 0.026(3) 0.037(4) 0.023(3) 0.015(3) 0.004(3) 0.010(3) C14 0.033(4) 0.033(4) 0.026(3) 0.013(3) 0.014(3) 0.016(3) C15 0.032(4) 0.036(4) 0.041(4) 0.013(3) 0.008(3) 0.011(3) C16 0.050(5) 0.031(4) 0.047(5) 0.005(4) 0.006(4) 0.019(4) C17 0.061(5) 0.048(5) 0.039(4) 0.020(4) 0.020(4) 0.035(4) C18 0.041(4) 0.038(4) 0.037(4) 0.018(3) 0.017(3) 0.021(3) C19 0.033(4) 0.040(4) 0.036(4) 0.008(3) 0.012(3) 0.012(3) C21 0.085(9) 0.085(9) 0.114(11) 0.019(8) 0.015(8) 0.069(8) C22 0.050(5) 0.039(4) 0.027(3) 0.011(3) 0.013(3) 0.018(4) C23 0.025(3) 0.033(4) 0.026(3) 0.020(3) 0.007(3) 0.009(3) C24 0.023(3) 0.040(4) 0.023(3) 0.018(3) 0.006(2) 0.012(3) C25 0.031(3) 0.037(4) 0.034(4) 0.025(3) 0.012(3) 0.015(3) C27 0.028(3) 0.042(4) 0.032(3) 0.021(3) 0.010(3) 0.016(3) C28 0.031(4) 0.033(4) 0.049(4) 0.025(4) 0.011(3) 0.015(3) C29 0.046(5) 0.037(4) 0.048(5) 0.020(4) 0.013(4) 0.022(4) C30 0.037(4) 0.051(5) 0.033(4) 0.014(4) 0.010(3) 0.027(4) C31 0.042(4) 0.054(5) 0.048(4) 0.033(4) 0.026(4) 0.026(4) C32 0.043(4) 0.038(4) 0.044(4) 0.025(4) 0.017(3) 0.021(4) C34 0.054(5) 0.053(5) 0.065(6) 0.015(5) 0.017(5) 0.041(5) C35 0.066(6) 0.084(7) 0.048(5) 0.049(5) 0.030(4) 0.055(5) C36 0.041(4) 0.048(5) 0.026(3) 0.021(3) 0.001(3) 0.017(4) C38 0.036(4) 0.034(4) 0.032(4) 0.015(3) 0.012(3) 0.021(3) C39 0.034(3) 0.029(3) 0.021(3) 0.011(3) 0.009(3) 0.016(3) C40 0.036(4) 0.051(4) 0.023(3) 0.021(3) 0.014(3) 0.028(3) C41 0.036(4) 0.039(4) 0.027(3) 0.020(3) 0.017(3) 0.023(3) C42 0.028(3) 0.040(4) 0.026(3) 0.020(3) 0.008(3) 0.014(3) C44 0.026(3) 0.033(4) 0.038(4) 0.020(3) 0.011(3) 0.009(3) C45 0.034(4) 0.036(4) 0.033(4) 0.017(3) 0.009(3) 0.015(3) C46 0.036(4) 0.034(4) 0.044(4) 0.013(4) 0.014(3) 0.009(3) C47 0.069(6) 0.038(4) 0.050(5) 0.023(4) 0.037(4) 0.024(4) C48 0.055(5) 0.068(6) 0.043(4) 0.039(5) 0.018(4) 0.029(5) C49 0.032(4) 0.045(5) 0.039(4) 0.023(4) -0.001(3) 0.005(4) C51 0.120(12) 0.081(9) 0.117(12) 0.058(9) 0.068(10) 0.037(9) C52 0.047(4) 0.046(5) 0.026(3) 0.016(3) 0.013(3) 0.022(4) C53 0.084(7) 0.048(5) 0.021(3) 0.016(4) 0.020(4) 0.030(5) C54 0.057(5) 0.049(5) 0.029(4) 0.012(4) 0.005(4) 0.014(4) C55 0.033(4) 0.025(3) 0.027(3) 0.008(3) 0.006(3) 0.008(3) C56 0.057(5) 0.043(5) 0.036(4) 0.015(4) 0.017(4) 0.026(4) C57 0.066(6) 0.064(6) 0.053(5) 0.039(5) 0.037(5) 0.033(5) C58 0.042(4) 0.036(4) 0.035(4) 0.018(3) 0.008(3) 0.011(3) C59 0.071(6) 0.039(5) 0.058(5) 0.027(4) 0.030(5) 0.032(5) C60 0.058(5) 0.045(5) 0.052(5) 0.030(4) 0.029(4) 0.026(4) C62 0.114(10) 0.054(6) 0.053(6) 0.030(5) 0.027(6) 0.043(6) C63 0.043(4) 0.030(4) 0.035(4) 0.018(3) 0.019(3) 0.013(3) C64 0.037(4) 0.042(5) 0.039(4) 0.015(4) 0.009(3) 0.013(4) C65 0.065(6) 0.039(5) 0.043(5) 0.000(4) 0.006(4) -0.002(5) C66 0.095(9) 0.041(6) 0.086(8) 0.030(6) 0.030(7) 0.024(6) C67 0.074(7) 0.044(5) 0.080(7) 0.029(5) 0.019(6) 0.029(5) C68 0.051(5) 0.043(5) 0.044(4) 0.021(4) 0.008(4) 0.022(4) C69 0.022(3) 0.027(3) 0.027(3) 0.011(3) 0.006(2) 0.013(3) C70 0.028(3) 0.041(4) 0.026(3) 0.015(3) 0.011(3) 0.019(3) C71 0.046(5) 0.061(5) 0.028(4) 0.020(4) 0.013(3) 0.029(4) C72 0.037(4) 0.062(6) 0.023(3) 0.006(4) 0.004(3) 0.023(4) C73 0.026(4) 0.039(4) 0.038(4) 0.006(3) 0.005(3) 0.010(3) C74 0.028(3) 0.038(4) 0.028(3) 0.011(3) 0.005(3) 0.014(3) C75 0.031(4) 0.045(4) 0.037(4) 0.026(3) 0.013(3) 0.020(3) C76 0.052(5) 0.043(5) 0.040(4) 0.022(4) 0.020(4) 0.022(4) C77 0.083(7) 0.044(5) 0.058(5) 0.032(4) 0.035(5) 0.042(5) C78 0.095(8) 0.090(8) 0.048(5) 0.041(6) 0.028(5) 0.075(7) C79 0.051(5) 0.113(9) 0.035(4) 0.037(5) 0.020(4) 0.056(6) C80 0.032(4) 0.060(5) 0.030(4) 0.026(4) 0.011(3) 0.024(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C75 1.992(7) . ? Pt1 C69 2.016(7) . ? Pt1 N10 2.058(5) . ? Pt1 N13 2.127(6) . ? Pt1 Cu1 2.6585(9) . ? Pt2 C63 1.990(7) . ? Pt2 C1 2.024(7) . ? Pt2 N7 2.064(6) . ? Pt2 N43 2.117(5) . ? Pt2 Cu1 2.7441(10) . ? Cu1 C1 2.069(7) . ? Cu1 C69 2.144(7) . ? Cu1 C70 2.408(7) . ? Cu1 C2 2.515(9) . ? Cu1 Cu2 2.7529(14) . ? Cu2 N9 1.962(5) . ? Cu2 N8 1.983(6) . ? Cu2 N37 2.205(6) . ? Cu2 N25 2.206(6) . ? O20 C17 1.373(10) . ? O20 C21 1.430(14) . ? O33 C30 1.364(9) . ? O33 C34 1.443(11) . ? O50 C51 1.321(17) . ? O50 C47 1.376(11) . ? O61 C58 1.373(9) . ? O61 C62 1.422(12) . ? N7 N8 1.343(8) . ? N7 C41 1.368(8) . ? N8 C39 1.364(9) . ? N9 N10 1.346(8) . ? N9 C24 1.391(8) . ? N10 C11 1.357(8) . ? N13 C12 1.315(9) . ? N13 C14 1.420(9) . ? N25 C25 1.292(9) . ? N25 C27 1.428(9) . ? N37 C38 1.287(9) . ? N37 C55 1.416(9) . ? N43 C42 1.329(10) . ? N43 C44 1.422(9) . ? C1 C6 1.406(11) . ? C1 C2 1.420(11) . ? C2 C3 1.361(13) . ? C3 C4 1.340(17) . ? C4 C5 1.437(18) . ? C5 C6 1.410(12) . ? C11 C23 1.396(9) . ? C11 C12 1.448(10) . ? C12 C22 1.513(9) . ? C14 C19 1.388(10) . ? C14 C15 1.411(10) . ? C15 C16 1.384(11) . ? C16 C17 1.387(12) . ? C17 C18 1.387(12) . ? C18 C19 1.365(11) . ? C23 C24 1.395(10) . ? C23 C36 1.487(9) . ? C24 C25 1.475(10) . ? C25 C35 1.503(10) . ? C27 C28 1.355(11) . ? C27 C32 1.396(10) . ? C28 C29 1.403(11) . ? C29 C30 1.392(12) . ? C30 C31 1.389(12) . ? C31 C32 1.389(11) . ? C38 C39 1.476(10) . ? C38 C54 1.482(11) . ? C39 C40 1.404(9) . ? C40 C41 1.404(11) . ? C40 C53 1.508(10) . ? C41 C42 1.457(10) . ? C42 C52 1.509(10) . ? C44 C49 1.365(10) . ? C44 C45 1.392(10) . ? C45 C46 1.386(11) . ? C46 C47 1.365(13) . ? C47 C48 1.379(13) . ? C48 C49 1.412(12) . ? C55 C60 1.378(11) . ? C55 C56 1.386(11) . ? C56 C57 1.382(12) . ? C57 C58 1.379(13) . ? C58 C59 1.379(12) . ? C59 C60 1.387(12) . ? C63 C68 1.410(11) . ? C63 C64 1.411(11) . ? C64 C65 1.381(13) . ? C65 C66 1.409(16) . ? C66 C67 1.353(16) . ? C67 C68 1.412(13) . ? C69 C74 1.398(10) . ? C69 C70 1.433(10) . ? C70 C71 1.390(10) . ? C71 C72 1.373(13) . ? C72 C73 1.404(12) . ? C73 C74 1.380(10) . ? C75 C80 1.406(10) . ? C75 C76 1.411(12) . ? C76 C77 1.397(12) . ? C77 C78 1.373(15) . ? C78 C79 1.362(16) . ? C79 C80 1.393(12) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C75 Pt1 C69 88.6(3) . . ? C75 Pt1 N10 172.2(3) . . ? C69 Pt1 N10 99.2(2) . . ? C75 Pt1 N13 96.1(3) . . ? C69 Pt1 N13 172.5(3) . . ? N10 Pt1 N13 76.3(2) . . ? C75 Pt1 Cu1 104.1(2) . . ? C69 Pt1 Cu1 52.45(19) . . ? N10 Pt1 Cu1 80.00(16) . . ? N13 Pt1 Cu1 131.24(16) . . ? C63 Pt2 C1 87.0(3) . . ? C63 Pt2 N7 172.4(3) . . ? C1 Pt2 N7 100.1(2) . . ? C63 Pt2 N43 96.0(3) . . ? C1 Pt2 N43 172.5(3) . . ? N7 Pt2 N43 77.3(2) . . ? C63 Pt2 Cu1 113.1(2) . . ? C1 Pt2 Cu1 48.61(19) . . ? N7 Pt2 Cu1 70.48(15) . . ? N43 Pt2 Cu1 134.96(16) . . ? C1 Cu1 C69 165.6(3) . . ? C1 Cu1 C70 148.3(3) . . ? C69 Cu1 C70 36.1(2) . . ? C1 Cu1 C2 34.4(3) . . ? C69 Cu1 C2 132.1(3) . . ? C70 Cu1 C2 128.4(3) . . ? C1 Cu1 Pt1 117.6(2) . . ? C69 Cu1 Pt1 48.17(18) . . ? C70 Cu1 Pt1 74.10(16) . . ? C2 Cu1 Pt1 87.27(18) . . ? C1 Cu1 Pt2 47.20(19) . . ? C69 Cu1 Pt2 144.34(18) . . ? C70 Cu1 Pt2 109.52(17) . . ? C2 Cu1 Pt2 71.18(18) . . ? Pt1 Cu1 Pt2 155.22(4) . . ? C1 Cu1 Cu2 95.5(2) . . ? C69 Cu1 Cu2 89.75(18) . . ? C70 Cu1 Cu2 112.32(19) . . ? C2 Cu1 Cu2 118.0(2) . . ? Pt1 Cu1 Cu2 99.01(4) . . ? Pt2 Cu1 Cu2 101.83(4) . . ? N9 Cu2 N8 150.7(2) . . ? N9 Cu2 N37 121.3(2) . . ? N8 Cu2 N37 79.1(2) . . ? N9 Cu2 N25 78.2(2) . . ? N8 Cu2 N25 126.1(2) . . ? N37 Cu2 N25 89.1(2) . . ? N9 Cu2 Cu1 81.62(17) . . ? N8 Cu2 Cu1 69.12(17) . . ? N37 Cu2 Cu1 130.09(16) . . ? N25 Cu2 Cu1 140.69(16) . . ? C17 O20 C21 118.6(9) . . ? C30 O33 C34 117.2(7) . . ? C51 O50 C47 121.4(11) . . ? C58 O61 C62 117.9(7) . . ? N8 N7 C41 107.8(6) . . ? N8 N7 Pt2 135.4(4) . . ? C41 N7 Pt2 115.5(5) . . ? N7 N8 C39 108.6(5) . . ? N7 N8 Cu2 136.3(4) . . ? C39 N8 Cu2 115.1(5) . . ? N10 N9 C24 107.1(5) . . ? N10 N9 Cu2 133.1(4) . . ? C24 N9 Cu2 117.5(4) . . ? N9 N10 C11 109.1(5) . . ? N9 N10 Pt1 133.5(4) . . ? C11 N10 Pt1 117.2(5) . . ? C12 N13 C14 122.0(6) . . ? C12 N13 Pt1 115.8(5) . . ? C14 N13 Pt1 122.1(5) . . ? C25 N25 C27 122.3(6) . . ? C25 N25 Cu2 112.2(5) . . ? C27 N25 Cu2 123.1(4) . . ? C38 N37 C55 122.6(6) . . ? C38 N37 Cu2 111.5(5) . . ? C55 N37 Cu2 125.8(4) . . ? C42 N43 C44 119.7(6) . . ? C42 N43 Pt2 115.5(5) . . ? C44 N43 Pt2 124.5(5) . . ? C6 C1 C2 115.8(7) . . ? C6 C1 Pt2 118.2(6) . . ? C2 C1 Pt2 124.9(6) . . ? C6 C1 Cu1 107.2(5) . . ? C2 C1 Cu1 90.2(5) . . ? Pt2 C1 Cu1 84.2(3) . . ? C3 C2 C1 123.0(10) . . ? C3 C2 Cu1 122.5(7) . . ? C1 C2 Cu1 55.4(4) . . ? C4 C3 C2 121.1(11) . . ? C3 C4 C5 120.3(9) . . ? C6 C5 C4 117.9(10) . . ? C1 C6 C5 121.9(9) . . ? N10 C11 C23 110.2(6) . . ? N10 C11 C12 114.7(6) . . ? C23 C11 C12 134.6(6) . . ? N13 C12 C11 115.7(6) . . ? N13 C12 C22 123.2(7) . . ? C11 C12 C22 121.0(6) . . ? C19 C14 C15 117.3(7) . . ? C19 C14 N13 121.5(7) . . ? C15 C14 N13 120.6(6) . . ? C16 C15 C14 120.4(7) . . ? C15 C16 C17 119.8(8) . . ? O20 C17 C16 114.9(8) . . ? O20 C17 C18 124.4(8) . . ? C16 C17 C18 120.7(8) . . ? C19 C18 C17 118.5(7) . . ? C18 C19 C14 123.2(8) . . ? C24 C23 C11 103.9(6) . . ? C24 C23 C36 129.8(7) . . ? C11 C23 C36 126.2(7) . . ? N9 C24 C23 109.8(6) . . ? N9 C24 C25 114.5(6) . . ? C23 C24 C25 135.4(6) . . ? N25 C25 C24 115.8(6) . . ? N25 C25 C35 125.0(7) . . ? C24 C25 C35 119.2(6) . . ? C28 C27 C32 118.5(7) . . ? C28 C27 N25 125.0(7) . . ? C32 C27 N25 116.4(7) . . ? C27 C28 C29 122.0(7) . . ? C30 C29 C28 119.2(8) . . ? O33 C30 C31 116.1(8) . . ? O33 C30 C29 124.7(8) . . ? C31 C30 C29 119.2(7) . . ? C32 C31 C30 120.0(7) . . ? C31 C32 C27 120.8(7) . . ? N37 C38 C39 115.7(7) . . ? N37 C38 C54 124.7(7) . . ? C39 C38 C54 119.6(7) . . ? N8 C39 C40 110.2(6) . . ? N8 C39 C38 117.7(6) . . ? C40 C39 C38 132.0(7) . . ? C39 C40 C41 102.9(6) . . ? C39 C40 C53 128.7(7) . . ? C41 C40 C53 128.4(7) . . ? N7 C41 C40 110.5(6) . . ? N7 C41 C42 115.0(6) . . ? C40 C41 C42 134.5(6) . . ? N43 C42 C41 115.4(6) . . ? N43 C42 C52 124.4(7) . . ? C41 C42 C52 120.1(7) . . ? C49 C44 C45 117.9(7) . . ? C49 C44 N43 123.8(7) . . ? C45 C44 N43 118.3(6) . . ? C46 C45 C44 121.7(7) . . ? C47 C46 C45 119.8(8) . . ? C46 C47 O50 115.7(9) . . ? C46 C47 C48 120.0(8) . . ? O50 C47 C48 124.4(9) . . ? C47 C48 C49 119.6(8) . . ? C44 C49 C48 120.9(7) . . ? C60 C55 C56 118.3(7) . . ? C60 C55 N37 122.9(7) . . ? C56 C55 N37 118.4(7) . . ? C57 C56 C55 120.9(8) . . ? C58 C57 C56 120.2(8) . . ? O61 C58 C57 115.6(7) . . ? O61 C58 C59 124.9(8) . . ? C57 C58 C59 119.4(8) . . ? C58 C59 C60 120.0(8) . . ? C55 C60 C59 121.1(8) . . ? C68 C63 C64 115.0(7) . . ? C68 C63 Pt2 121.5(6) . . ? C64 C63 Pt2 123.5(6) . . ? C65 C64 C63 123.4(9) . . ? C64 C65 C66 119.4(9) . . ? C67 C66 C65 119.6(10) . . ? C66 C67 C68 120.6(10) . . ? C63 C68 C67 122.0(9) . . ? C74 C69 C70 116.0(6) . . ? C74 C69 Pt1 119.3(5) . . ? C70 C69 Pt1 124.1(5) . . ? C74 C69 Cu1 117.7(5) . . ? C70 C69 Cu1 82.0(4) . . ? Pt1 C69 Cu1 79.4(2) . . ? C71 C70 C69 121.0(7) . . ? C71 C70 Cu1 125.7(5) . . ? C69 C70 Cu1 61.9(3) . . ? C72 C71 C70 121.1(8) . . ? C71 C72 C73 119.1(7) . . ? C74 C73 C72 120.1(8) . . ? C73 C74 C69 122.6(7) . . ? C80 C75 C76 115.9(7) . . ? C80 C75 Pt1 123.7(6) . . ? C76 C75 Pt1 120.2(6) . . ? C77 C76 C75 121.9(8) . . ? C78 C77 C76 119.1(9) . . ? C79 C78 C77 121.4(8) . . ? C78 C79 C80 119.6(9) . . ? C79 C80 C75 122.0(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C75 Pt1 Cu1 C1 -100.4(3) . . . . ? C69 Pt1 Cu1 C1 -177.4(3) . . . . ? N10 Pt1 Cu1 C1 72.7(3) . . . . ? N13 Pt1 Cu1 C1 11.1(3) . . . . ? C75 Pt1 Cu1 C69 77.0(3) . . . . ? N10 Pt1 Cu1 C69 -109.9(3) . . . . ? N13 Pt1 Cu1 C69 -171.5(3) . . . . ? C75 Pt1 Cu1 C70 47.7(3) . . . . ? C69 Pt1 Cu1 C70 -29.3(3) . . . . ? N10 Pt1 Cu1 C70 -139.1(3) . . . . ? N13 Pt1 Cu1 C70 159.2(3) . . . . ? C75 Pt1 Cu1 C2 -83.6(3) . . . . ? C69 Pt1 Cu1 C2 -160.6(3) . . . . ? N10 Pt1 Cu1 C2 89.5(3) . . . . ? N13 Pt1 Cu1 C2 27.9(3) . . . . ? C75 Pt1 Cu1 Pt2 -54.5(3) . . . . ? C69 Pt1 Cu1 Pt2 -131.5(3) . . . . ? N10 Pt1 Cu1 Pt2 118.62(18) . . . . ? N13 Pt1 Cu1 Pt2 57.0(3) . . . . ? C75 Pt1 Cu1 Cu2 158.5(2) . . . . ? C69 Pt1 Cu1 Cu2 81.5(2) . . . . ? N10 Pt1 Cu1 Cu2 -28.37(16) . . . . ? N13 Pt1 Cu1 Cu2 -90.0(2) . . . . ? C63 Pt2 Cu1 C1 63.2(4) . . . . ? N7 Pt2 Cu1 C1 -124.0(3) . . . . ? N43 Pt2 Cu1 C1 -170.9(4) . . . . ? C63 Pt2 Cu1 C69 -103.8(4) . . . . ? C1 Pt2 Cu1 C69 -166.9(4) . . . . ? N7 Pt2 Cu1 C69 69.0(4) . . . . ? N43 Pt2 Cu1 C69 22.1(4) . . . . ? C63 Pt2 Cu1 C70 -91.2(3) . . . . ? C1 Pt2 Cu1 C70 -154.4(3) . . . . ? N7 Pt2 Cu1 C70 81.6(3) . . . . ? N43 Pt2 Cu1 C70 34.7(3) . . . . ? C63 Pt2 Cu1 C2 33.9(4) . . . . ? C1 Pt2 Cu1 C2 -29.2(4) . . . . ? N7 Pt2 Cu1 C2 -153.3(3) . . . . ? N43 Pt2 Cu1 C2 159.8(3) . . . . ? C63 Pt2 Cu1 Pt1 3.0(3) . . . . ? C1 Pt2 Cu1 Pt1 -60.1(3) . . . . ? N7 Pt2 Cu1 Pt1 175.87(19) . . . . ? N43 Pt2 Cu1 Pt1 129.0(2) . . . . ? C63 Pt2 Cu1 Cu2 149.7(2) . . . . ? C1 Pt2 Cu1 Cu2 86.5(3) . . . . ? N7 Pt2 Cu1 Cu2 -37.47(17) . . . . ? N43 Pt2 Cu1 Cu2 -84.4(2) . . . . ? C1 Cu1 Cu2 N9 -92.6(3) . . . . ? C69 Cu1 Cu2 N9 74.0(2) . . . . ? C70 Cu1 Cu2 N9 103.0(2) . . . . ? C2 Cu1 Cu2 N9 -65.2(3) . . . . ? Pt1 Cu1 Cu2 N9 26.53(16) . . . . ? Pt2 Cu1 Cu2 N9 -139.98(16) . . . . ? C1 Cu1 Cu2 N8 88.9(3) . . . . ? C69 Cu1 Cu2 N8 -104.4(3) . . . . ? C70 Cu1 Cu2 N8 -75.5(3) . . . . ? C2 Cu1 Cu2 N8 116.4(3) . . . . ? Pt1 Cu1 Cu2 N8 -151.92(19) . . . . ? Pt2 Cu1 Cu2 N8 41.57(18) . . . . ? C1 Cu1 Cu2 N37 143.1(3) . . . . ? C69 Cu1 Cu2 N37 -50.3(3) . . . . ? C70 Cu1 Cu2 N37 -21.3(3) . . . . ? C2 Cu1 Cu2 N37 170.5(3) . . . . ? Pt1 Cu1 Cu2 N37 -97.8(2) . . . . ? Pt2 Cu1 Cu2 N37 95.7(2) . . . . ? C1 Cu1 Cu2 N25 -33.0(3) . . . . ? C69 Cu1 Cu2 N25 133.7(3) . . . . ? C70 Cu1 Cu2 N25 162.6(3) . . . . ? C2 Cu1 Cu2 N25 -5.5(3) . . . . ? Pt1 Cu1 Cu2 N25 86.2(2) . . . . ? Pt2 Cu1 Cu2 N25 -80.3(2) . . . . ? C63 Pt2 N7 N8 145.5(19) . . . . ? C1 Pt2 N7 N8 -13.0(7) . . . . ? N43 Pt2 N7 N8 174.2(7) . . . . ? Cu1 Pt2 N7 N8 26.1(6) . . . . ? C63 Pt2 N7 C41 -19(2) . . . . ? C1 Pt2 N7 C41 -178.0(5) . . . . ? N43 Pt2 N7 C41 9.2(5) . . . . ? Cu1 Pt2 N7 C41 -138.8(5) . . . . ? C41 N7 N8 C39 1.6(7) . . . . ? Pt2 N7 N8 C39 -164.2(5) . . . . ? C41 N7 N8 Cu2 -176.7(5) . . . . ? Pt2 N7 N8 Cu2 17.5(10) . . . . ? N9 Cu2 N8 N7 -48.4(9) . . . . ? N37 Cu2 N8 N7 173.9(7) . . . . ? N25 Cu2 N8 N7 93.1(7) . . . . ? Cu1 Cu2 N8 N7 -45.2(6) . . . . ? N9 Cu2 N8 C39 133.4(5) . . . . ? N37 Cu2 N8 C39 -4.3(5) . . . . ? N25 Cu2 N8 C39 -85.2(5) . . . . ? Cu1 Cu2 N8 C39 136.5(5) . . . . ? N8 Cu2 N9 N10 -13.5(9) . . . . ? N37 Cu2 N9 N10 115.8(6) . . . . ? N25 Cu2 N9 N10 -162.5(6) . . . . ? Cu1 Cu2 N9 N10 -16.4(6) . . . . ? N8 Cu2 N9 C24 146.8(5) . . . . ? N37 Cu2 N9 C24 -83.9(5) . . . . ? N25 Cu2 N9 C24 -2.3(5) . . . . ? Cu1 Cu2 N9 C24 143.8(5) . . . . ? C24 N9 N10 C11 -0.7(7) . . . . ? Cu2 N9 N10 C11 161.0(5) . . . . ? C24 N9 N10 Pt1 -174.7(5) . . . . ? Cu2 N9 N10 Pt1 -12.9(9) . . . . ? C75 Pt1 N10 N9 154.4(17) . . . . ? C69 Pt1 N10 N9 -16.6(6) . . . . ? N13 Pt1 N10 N9 169.5(6) . . . . ? Cu1 Pt1 N10 N9 32.5(6) . . . . ? C75 Pt1 N10 C11 -19(2) . . . . ? C69 Pt1 N10 C11 169.9(5) . . . . ? N13 Pt1 N10 C11 -4.0(5) . . . . ? Cu1 Pt1 N10 C11 -141.1(5) . . . . ? C75 Pt1 N13 C12 -177.7(5) . . . . ? C69 Pt1 N13 C12 -49.2(19) . . . . ? N10 Pt1 N13 C12 4.4(5) . . . . ? Cu1 Pt1 N13 C12 67.5(6) . . . . ? C75 Pt1 N13 C14 3.0(6) . . . . ? C69 Pt1 N13 C14 131.6(17) . . . . ? N10 Pt1 N13 C14 -174.9(6) . . . . ? Cu1 Pt1 N13 C14 -111.8(5) . . . . ? N9 Cu2 N25 C25 -6.2(5) . . . . ? N8 Cu2 N25 C25 -168.0(5) . . . . ? N37 Cu2 N25 C25 116.1(5) . . . . ? Cu1 Cu2 N25 C25 -66.9(6) . . . . ? N9 Cu2 N25 C27 -168.9(6) . . . . ? N8 Cu2 N25 C27 29.2(6) . . . . ? N37 Cu2 N25 C27 -46.6(5) . . . . ? Cu1 Cu2 N25 C27 130.4(5) . . . . ? N9 Cu2 N37 C38 -148.8(5) . . . . ? N8 Cu2 N37 C38 8.5(5) . . . . ? N25 Cu2 N37 C38 135.5(5) . . . . ? Cu1 Cu2 N37 C38 -42.0(6) . . . . ? N9 Cu2 N37 C55 26.7(7) . . . . ? N8 Cu2 N37 C55 -175.9(6) . . . . ? N25 Cu2 N37 C55 -48.9(6) . . . . ? Cu1 Cu2 N37 C55 133.6(5) . . . . ? C63 Pt2 N43 C42 172.3(5) . . . . ? C1 Pt2 N43 C42 -74(2) . . . . ? N7 Pt2 N43 C42 -4.1(5) . . . . ? Cu1 Pt2 N43 C42 40.8(6) . . . . ? C63 Pt2 N43 C44 -13.0(6) . . . . ? C1 Pt2 N43 C44 100.2(19) . . . . ? N7 Pt2 N43 C44 170.6(6) . . . . ? Cu1 Pt2 N43 C44 -144.5(4) . . . . ? C63 Pt2 C1 C6 128.9(6) . . . . ? N7 Pt2 C1 C6 -53.9(6) . . . . ? N43 Pt2 C1 C6 15(2) . . . . ? Cu1 Pt2 C1 C6 -106.4(6) . . . . ? C63 Pt2 C1 C2 -38.5(7) . . . . ? N7 Pt2 C1 C2 138.7(6) . . . . ? N43 Pt2 C1 C2 -152.3(17) . . . . ? Cu1 Pt2 C1 C2 86.2(6) . . . . ? C63 Pt2 C1 Cu1 -124.7(3) . . . . ? N7 Pt2 C1 Cu1 52.5(3) . . . . ? N43 Pt2 C1 Cu1 121.4(18) . . . . ? C69 Cu1 C1 C6 -94.3(12) . . . . ? C70 Cu1 C1 C6 168.6(5) . . . . ? C2 Cu1 C1 C6 -117.2(8) . . . . ? Pt1 Cu1 C1 C6 -86.5(6) . . . . ? Pt2 Cu1 C1 C6 117.8(6) . . . . ? Cu2 Cu1 C1 C6 16.7(5) . . . . ? C69 Cu1 C1 C2 22.9(14) . . . . ? C70 Cu1 C1 C2 -74.3(7) . . . . ? Pt1 Cu1 C1 C2 30.7(5) . . . . ? Pt2 Cu1 C1 C2 -125.1(6) . . . . ? Cu2 Cu1 C1 C2 133.9(5) . . . . ? C69 Cu1 C1 Pt2 147.9(10) . . . . ? C70 Cu1 C1 Pt2 50.8(6) . . . . ? C2 Cu1 C1 Pt2 125.1(6) . . . . ? Pt1 Cu1 C1 Pt2 155.79(11) . . . . ? Cu2 Cu1 C1 Pt2 -101.03(19) . . . . ? C6 C1 C2 C3 0.0(12) . . . . ? Pt2 C1 C2 C3 167.7(7) . . . . ? Cu1 C1 C2 C3 -109.3(8) . . . . ? C6 C1 C2 Cu1 109.3(6) . . . . ? Pt2 C1 C2 Cu1 -83.1(5) . . . . ? C1 Cu1 C2 C3 110.1(11) . . . . ? C69 Cu1 C2 C3 -62.4(10) . . . . ? C70 Cu1 C2 C3 -110.1(9) . . . . ? Pt1 Cu1 C2 C3 -42.9(9) . . . . ? Pt2 Cu1 C2 C3 149.5(10) . . . . ? Cu2 Cu1 C2 C3 55.8(9) . . . . ? C69 Cu1 C2 C1 -172.5(4) . . . . ? C70 Cu1 C2 C1 139.8(5) . . . . ? Pt1 Cu1 C2 C1 -153.1(5) . . . . ? Pt2 Cu1 C2 C1 39.4(4) . . . . ? Cu2 Cu1 C2 C1 -54.3(5) . . . . ? C1 C2 C3 C4 -0.6(14) . . . . ? Cu1 C2 C3 C4 -67.6(12) . . . . ? C2 C3 C4 C5 -0.1(15) . . . . ? C3 C4 C5 C6 1.3(14) . . . . ? C2 C1 C6 C5 1.3(11) . . . . ? Pt2 C1 C6 C5 -167.3(6) . . . . ? Cu1 C1 C6 C5 100.1(8) . . . . ? C4 C5 C6 C1 -1.9(12) . . . . ? N9 N10 C11 C23 1.1(8) . . . . ? Pt1 N10 C11 C23 176.1(4) . . . . ? N9 N10 C11 C12 -171.8(6) . . . . ? Pt1 N10 C11 C12 3.2(8) . . . . ? C14 N13 C12 C11 175.2(6) . . . . ? Pt1 N13 C12 C11 -4.0(8) . . . . ? C14 N13 C12 C22 -5.5(11) . . . . ? Pt1 N13 C12 C22 175.3(6) . . . . ? N10 C11 C12 N13 0.6(9) . . . . ? C23 C11 C12 N13 -169.9(7) . . . . ? N10 C11 C12 C22 -178.7(6) . . . . ? C23 C11 C12 C22 10.7(12) . . . . ? C12 N13 C14 C19 126.4(8) . . . . ? Pt1 N13 C14 C19 -54.4(9) . . . . ? C12 N13 C14 C15 -62.8(10) . . . . ? Pt1 N13 C14 C15 116.4(7) . . . . ? C19 C14 C15 C16 -1.5(12) . . . . ? N13 C14 C15 C16 -172.7(8) . . . . ? C14 C15 C16 C17 0.2(13) . . . . ? C21 O20 C17 C16 -173.0(11) . . . . ? C21 O20 C17 C18 5.7(15) . . . . ? C15 C16 C17 O20 179.1(8) . . . . ? C15 C16 C17 C18 0.3(14) . . . . ? O20 C17 C18 C19 -178.1(8) . . . . ? C16 C17 C18 C19 0.6(12) . . . . ? C17 C18 C19 C14 -2.1(12) . . . . ? C15 C14 C19 C18 2.6(12) . . . . ? N13 C14 C19 C18 173.6(7) . . . . ? N10 C11 C23 C24 -0.9(8) . . . . ? C12 C11 C23 C24 170.0(8) . . . . ? N10 C11 C23 C36 -176.8(7) . . . . ? C12 C11 C23 C36 -6.0(13) . . . . ? N10 N9 C24 C23 0.2(8) . . . . ? Cu2 N9 C24 C23 -164.9(5) . . . . ? N10 N9 C24 C25 174.6(6) . . . . ? Cu2 N9 C24 C25 9.6(8) . . . . ? C11 C23 C24 N9 0.4(8) . . . . ? C36 C23 C24 N9 176.2(7) . . . . ? C11 C23 C24 C25 -172.3(8) . . . . ? C36 C23 C24 C25 3.4(14) . . . . ? C27 N25 C25 C24 175.8(6) . . . . ? Cu2 N25 C25 C24 12.9(8) . . . . ? C27 N25 C25 C35 -2.5(12) . . . . ? Cu2 N25 C25 C35 -165.4(7) . . . . ? N9 C24 C25 N25 -15.2(9) . . . . ? C23 C24 C25 N25 157.4(8) . . . . ? N9 C24 C25 C35 163.2(7) . . . . ? C23 C24 C25 C35 -24.2(13) . . . . ? C25 N25 C27 C28 -48.1(11) . . . . ? Cu2 N25 C27 C28 113.0(7) . . . . ? C25 N25 C27 C32 134.5(7) . . . . ? Cu2 N25 C27 C32 -64.5(8) . . . . ? C32 C27 C28 C29 -3.0(12) . . . . ? N25 C27 C28 C29 179.5(7) . . . . ? C27 C28 C29 C30 -0.5(12) . . . . ? C34 O33 C30 C31 -177.1(8) . . . . ? C34 O33 C30 C29 5.1(12) . . . . ? C28 C29 C30 O33 -178.1(7) . . . . ? C28 C29 C30 C31 4.1(12) . . . . ? O33 C30 C31 C32 177.8(7) . . . . ? C29 C30 C31 C32 -4.2(12) . . . . ? C30 C31 C32 C27 0.7(13) . . . . ? C28 C27 C32 C31 2.9(12) . . . . ? N25 C27 C32 C31 -179.4(7) . . . . ? C55 N37 C38 C39 173.7(6) . . . . ? Cu2 N37 C38 C39 -10.6(8) . . . . ? C55 N37 C38 C54 -8.1(12) . . . . ? Cu2 N37 C38 C54 167.6(7) . . . . ? N7 N8 C39 C40 -1.6(8) . . . . ? Cu2 N8 C39 C40 177.2(4) . . . . ? N7 N8 C39 C38 -178.5(6) . . . . ? Cu2 N8 C39 C38 0.2(8) . . . . ? N37 C38 C39 N8 7.7(10) . . . . ? C54 C38 C39 N8 -170.6(7) . . . . ? N37 C38 C39 C40 -168.5(7) . . . . ? C54 C38 C39 C40 13.2(12) . . . . ? N8 C39 C40 C41 0.9(8) . . . . ? C38 C39 C40 C41 177.2(7) . . . . ? N8 C39 C40 C53 -179.4(7) . . . . ? C38 C39 C40 C53 -3.0(13) . . . . ? N8 N7 C41 C40 -1.1(8) . . . . ? Pt2 N7 C41 C40 167.9(5) . . . . ? N8 N7 C41 C42 178.2(6) . . . . ? Pt2 N7 C41 C42 -12.8(8) . . . . ? C39 C40 C41 N7 0.1(8) . . . . ? C53 C40 C41 N7 -179.6(7) . . . . ? C39 C40 C41 C42 -178.9(7) . . . . ? C53 C40 C41 C42 1.3(14) . . . . ? C44 N43 C42 C41 -176.3(6) . . . . ? Pt2 N43 C42 C41 -1.4(8) . . . . ? C44 N43 C42 C52 -0.7(10) . . . . ? Pt2 N43 C42 C52 174.3(5) . . . . ? N7 C41 C42 N43 9.3(9) . . . . ? C40 C41 C42 N43 -171.7(7) . . . . ? N7 C41 C42 C52 -166.5(6) . . . . ? C40 C41 C42 C52 12.5(12) . . . . ? C42 N43 C44 C49 -58.0(10) . . . . ? Pt2 N43 C44 C49 127.5(7) . . . . ? C42 N43 C44 C45 121.7(8) . . . . ? Pt2 N43 C44 C45 -52.8(9) . . . . ? C49 C44 C45 C46 0.1(12) . . . . ? N43 C44 C45 C46 -179.6(7) . . . . ? C44 C45 C46 C47 0.7(12) . . . . ? C45 C46 C47 O50 177.7(8) . . . . ? C45 C46 C47 C48 -2.5(13) . . . . ? C51 O50 C47 C46 176.2(10) . . . . ? C51 O50 C47 C48 -3.6(15) . . . . ? C46 C47 C48 C49 3.5(14) . . . . ? O50 C47 C48 C49 -176.8(9) . . . . ? C45 C44 C49 C48 0.9(13) . . . . ? N43 C44 C49 C48 -179.4(8) . . . . ? C47 C48 C49 C44 -2.7(14) . . . . ? C38 N37 C55 C60 -51.4(11) . . . . ? Cu2 N37 C55 C60 133.6(7) . . . . ? C38 N37 C55 C56 137.1(8) . . . . ? Cu2 N37 C55 C56 -38.0(9) . . . . ? C60 C55 C56 C57 3.8(13) . . . . ? N37 C55 C56 C57 175.7(8) . . . . ? C55 C56 C57 C58 -1.8(14) . . . . ? C62 O61 C58 C57 166.3(9) . . . . ? C62 O61 C58 C59 -13.5(13) . . . . ? C56 C57 C58 O61 179.6(8) . . . . ? C56 C57 C58 C59 -0.7(14) . . . . ? O61 C58 C59 C60 -179.3(9) . . . . ? C57 C58 C59 C60 1.0(14) . . . . ? C56 C55 C60 C59 -3.5(13) . . . . ? N37 C55 C60 C59 -175.0(8) . . . . ? C58 C59 C60 C55 1.1(15) . . . . ? C1 Pt2 C63 C68 132.5(7) . . . . ? N7 Pt2 C63 C68 -26(2) . . . . ? N43 Pt2 C63 C68 -54.4(7) . . . . ? Cu1 Pt2 C63 C68 90.4(6) . . . . ? C1 Pt2 C63 C64 -49.3(7) . . . . ? N7 Pt2 C63 C64 151.9(17) . . . . ? N43 Pt2 C63 C64 123.8(6) . . . . ? Cu1 Pt2 C63 C64 -91.4(6) . . . . ? C68 C63 C64 C65 -2.1(12) . . . . ? Pt2 C63 C64 C65 179.6(7) . . . . ? C63 C64 C65 C66 0.2(15) . . . . ? C64 C65 C66 C67 0.9(17) . . . . ? C65 C66 C67 C68 0.0(18) . . . . ? C64 C63 C68 C67 3.0(13) . . . . ? Pt2 C63 C68 C67 -178.6(8) . . . . ? C66 C67 C68 C63 -2.0(16) . . . . ? C75 Pt1 C69 C74 135.1(6) . . . . ? N10 Pt1 C69 C74 -46.2(5) . . . . ? N13 Pt1 C69 C74 6(2) . . . . ? Cu1 Pt1 C69 C74 -115.9(6) . . . . ? C75 Pt1 C69 C70 -36.4(6) . . . . ? N10 Pt1 C69 C70 142.4(5) . . . . ? N13 Pt1 C69 C70 -165.3(15) . . . . ? Cu1 Pt1 C69 C70 72.7(5) . . . . ? C75 Pt1 C69 Cu1 -109.0(3) . . . . ? N10 Pt1 C69 Cu1 69.7(2) . . . . ? N13 Pt1 C69 Cu1 122.1(17) . . . . ? C1 Cu1 C69 C74 127.0(11) . . . . ? C70 Cu1 C69 C74 -115.3(7) . . . . ? C2 Cu1 C69 C74 144.2(5) . . . . ? Pt1 Cu1 C69 C74 117.7(6) . . . . ? Pt2 Cu1 C69 C74 -94.9(6) . . . . ? Cu2 Cu1 C69 C74 15.3(5) . . . . ? C1 Cu1 C69 C70 -117.7(11) . . . . ? C2 Cu1 C69 C70 -100.5(5) . . . . ? Pt1 Cu1 C69 C70 -127.1(5) . . . . ? Pt2 Cu1 C69 C70 20.3(6) . . . . ? Cu2 Cu1 C69 C70 130.6(4) . . . . ? C1 Cu1 C69 Pt1 9.4(12) . . . . ? C70 Cu1 C69 Pt1 127.1(5) . . . . ? C2 Cu1 C69 Pt1 26.6(4) . . . . ? Pt2 Cu1 C69 Pt1 147.42(16) . . . . ? Cu2 Cu1 C69 Pt1 -102.36(16) . . . . ? C74 C69 C70 C71 0.2(10) . . . . ? Pt1 C69 C70 C71 171.9(6) . . . . ? Cu1 C69 C70 C71 -116.8(7) . . . . ? C74 C69 C70 Cu1 117.0(6) . . . . ? Pt1 C69 C70 Cu1 -71.3(4) . . . . ? C1 Cu1 C70 C71 -95.1(9) . . . . ? C69 Cu1 C70 C71 109.6(9) . . . . ? C2 Cu1 C70 C71 -139.0(7) . . . . ? Pt1 Cu1 C70 C71 147.8(8) . . . . ? Pt2 Cu1 C70 C71 -58.0(8) . . . . ? Cu2 Cu1 C70 C71 54.4(8) . . . . ? C1 Cu1 C70 C69 155.3(5) . . . . ? C2 Cu1 C70 C69 111.4(5) . . . . ? Pt1 Cu1 C70 C69 38.2(4) . . . . ? Pt2 Cu1 C70 C69 -167.6(3) . . . . ? Cu2 Cu1 C70 C69 -55.2(4) . . . . ? C69 C70 C71 C72 -1.3(12) . . . . ? Cu1 C70 C71 C72 -77.1(10) . . . . ? C70 C71 C72 C73 1.2(12) . . . . ? C71 C72 C73 C74 0.0(11) . . . . ? C72 C73 C74 C69 -1.1(11) . . . . ? C70 C69 C74 C73 1.0(10) . . . . ? Pt1 C69 C74 C73 -171.1(5) . . . . ? Cu1 C69 C74 C73 95.7(7) . . . . ? C69 Pt1 C75 C80 -59.5(6) . . . . ? N10 Pt1 C75 C80 129.4(17) . . . . ? N13 Pt1 C75 C80 114.7(6) . . . . ? Cu1 Pt1 C75 C80 -110.1(6) . . . . ? C69 Pt1 C75 C76 125.6(6) . . . . ? N10 Pt1 C75 C76 -46(2) . . . . ? N13 Pt1 C75 C76 -60.3(6) . . . . ? Cu1 Pt1 C75 C76 75.0(6) . . . . ? C80 C75 C76 C77 -2.0(11) . . . . ? Pt1 C75 C76 C77 173.4(6) . . . . ? C75 C76 C77 C78 -1.8(13) . . . . ? C76 C77 C78 C79 3.7(14) . . . . ? C77 C78 C79 C80 -1.7(14) . . . . ? C78 C79 C80 C75 -2.3(12) . . . . ? C76 C75 C80 C79 4.0(11) . . . . ? Pt1 C75 C80 C79 -171.1(6) . . . . ? _diffrn_measured_fraction_theta_max .988 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full .988 _refine_diff_density_max 2.186 _refine_diff_density_min -2.610 _refine_diff_density_rms .223 #===END data_moret23_ch_08 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C72 H74 Cu2 N8 Pt2, 1.5(C4 H8 O2)' _chemical_formula_structural ? _chemical_absolute_configuration ? _chemical_formula_sum 'C78 H86 Cu2 N8 O3 Pt2' _chemical_formula_weight 1700.81 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.7025(13) _cell_length_b 13.3495(12) _cell_length_c 28.314(2) _cell_angle_alpha 90.00 _cell_angle_beta 108.050(11) _cell_angle_gamma 90.00 _cell_volume 7080.7(10) _cell_formula_units_Z 4 _cell_measurement_temperature 220(2) _cell_measurement_reflns_used 52421 _cell_measurement_theta_min 2.66 _cell_measurement_theta_max 27.50 _exptl_crystal_description 'Cut fragment' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.595 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3392 _exptl_absorpt_coefficient_mu 4.585 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 220(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa CCD' _diffrn_measurement_method 'CCD' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_reflns_number 27193 _diffrn_reflns_av_R_equivalents 0.0402 _diffrn_reflns_av_sigmaI/netI 0.0606 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 2.66 _diffrn_reflns_theta_max 27.50 _reflns_number_total 16238 _reflns_number_gt 12448 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kappa CCD' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'Denzo + Scalepak (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et Al., 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson,1976)' _computing_publication_material 'SHELXL97' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+6.7417P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 'riding' _refine_ls_extinction_method 'SHELXL97' _refine_ls_extinction_coef 0.00015(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 16238 _refine_ls_number_parameters 853 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0648 _refine_ls_R_factor_gt 0.0419 _refine_ls_wR_factor_ref 0.1071 _refine_ls_wR_factor_gt 0.0952 _refine_ls_goodness_of_fit_ref 0.987 _refine_ls_restrained_S_all 0.987 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.247623(10) 0.930473(15) 0.348330(6) 0.02892(6) Uani 1 1 d . . . Pt2 Pt 0.197764(10) 0.591452(15) 0.413913(6) 0.02738(6) Uani 1 1 d . . . Cu1 Cu 0.22934(3) 0.74954(5) 0.37303(2) 0.03724(16) Uani 1 1 d . . . Cu2 Cu 0.25612(3) 0.64675(5) 0.29607(2) 0.03878(17) Uani 1 1 d . . . N7 N 0.2825(2) 0.5413(3) 0.38843(14) 0.0293(9) Uani 1 1 d . . . N8 N 0.3052(2) 0.5547(3) 0.34838(14) 0.0338(10) Uani 1 1 d . . . N9 N 0.2176(2) 0.7695(3) 0.26102(13) 0.0299(9) Uani 1 1 d . . . N10 N 0.2121(2) 0.8611(3) 0.27860(13) 0.0300(9) Uani 1 1 d . . . N13 N 0.1806(2) 1.0391(3) 0.30313(15) 0.0339(10) Uani 1 1 d . . . N26 N 0.2117(2) 0.5992(4) 0.20849(15) 0.0360(10) Uani 1 1 d . . . N41 N 0.2615(2) 0.5104(3) 0.47489(14) 0.0299(9) Uani 1 1 d . . . C1 C 0.1340(3) 0.6608(4) 0.35229(17) 0.0326(12) Uani 1 1 d . . . C2 C 0.0977(3) 0.7520(5) 0.3521(2) 0.0391(13) Uani 1 1 d . . . H2 H 0.1054 0.7876 0.3820 0.047 Uiso 1 1 calc R . . C3 C 0.0505(3) 0.7903(5) 0.3083(2) 0.0524(16) Uani 1 1 d . . . H3 H 0.0280 0.8522 0.3088 0.063 Uiso 1 1 calc R . . C4 C 0.0367(3) 0.7375(6) 0.2644(2) 0.058(2) Uani 1 1 d . . . H4 H 0.0044 0.7630 0.2351 0.069 Uiso 1 1 calc R . . C5 C 0.0706(3) 0.6470(6) 0.2637(2) 0.0548(18) Uani 1 1 d . . . H5 H 0.0608 0.6105 0.2340 0.066 Uiso 1 1 calc R . . C6 C 0.1190(3) 0.6103(5) 0.30661(19) 0.0418(14) Uani 1 1 d . . . H6 H 0.1426 0.5497 0.3053 0.050 Uiso 1 1 calc R . . C11 C 0.1648(3) 0.9151(4) 0.24235(18) 0.0312(11) Uani 1 1 d . . . C12 C 0.1507(3) 1.0169(4) 0.25672(18) 0.0347(12) Uani 1 1 d . . . C14 C 0.1727(3) 1.1371(4) 0.32131(19) 0.0374(12) Uani 1 1 d . . . C15 C 0.2202(3) 1.2124(5) 0.3182(2) 0.0485(15) Uani 1 1 d . . . C16 C 0.2126(4) 1.3058(6) 0.3375(2) 0.068(2) Uani 1 1 d . . . H16 H 0.2432 1.3585 0.3352 0.082 Uiso 1 1 calc R . . C17 C 0.1613(4) 1.3221(6) 0.3598(2) 0.067(2) Uani 1 1 d . . . H17 H 0.1569 1.3859 0.3726 0.081 Uiso 1 1 calc R . . C18 C 0.1158(4) 1.2464(6) 0.3639(2) 0.0602(19) Uani 1 1 d . . . H18 H 0.0809 1.2588 0.3795 0.072 Uiso 1 1 calc R . . C19 C 0.1214(3) 1.1522(5) 0.34508(19) 0.0441(15) Uani 1 1 d . . . C20 C 0.0732(3) 1.0669(5) 0.3498(2) 0.0581(18) Uani 1 1 d . . . H20A H 0.0442 1.0458 0.3169 0.087 Uiso 1 1 calc R . . H20B H 0.0424 1.0891 0.3686 0.087 Uiso 1 1 calc R . . H20C H 0.1021 1.0111 0.3667 0.087 Uiso 1 1 calc R . . C21 C 0.2769(4) 1.1935(6) 0.2946(3) 0.070(2) Uani 1 1 d . . . H21A H 0.3076 1.1395 0.3120 0.106 Uiso 1 1 calc R . . H21B H 0.3052 1.2538 0.2964 0.106 Uiso 1 1 calc R . . H21C H 0.2550 1.1749 0.2601 0.106 Uiso 1 1 calc R . . C22 C 0.1057(3) 1.0890(5) 0.2192(2) 0.0485(16) Uani 1 1 d . . . H22A H 0.1120 1.1561 0.2331 0.073 Uiso 1 1 calc R . . H22B H 0.0559 1.0699 0.2109 0.073 Uiso 1 1 calc R . . H22C H 0.1203 1.0877 0.1895 0.073 Uiso 1 1 calc R . . C23 C 0.1395(3) 0.8568(4) 0.19934(17) 0.0333(12) Uani 1 1 d . . . C24 C 0.1744(3) 0.7659(4) 0.21277(17) 0.0327(11) Uani 1 1 d . . . C25 C 0.1756(3) 0.6728(4) 0.18546(18) 0.0369(12) Uani 1 1 d . . . C27 C 0.2236(3) 0.5126(4) 0.18231(18) 0.0393(13) Uani 1 1 d . . . C28 C 0.1905(3) 0.4223(5) 0.1856(2) 0.0466(15) Uani 1 1 d . . . C29 C 0.2076(4) 0.3383(6) 0.1618(3) 0.0666(19) Uani 1 1 d . . . H29 H 0.1859 0.2764 0.1637 0.080 Uiso 1 1 calc R . . C30 C 0.2551(5) 0.3452(6) 0.1361(3) 0.077(2) Uani 1 1 d . . . H30 H 0.2657 0.2882 0.1202 0.093 Uiso 1 1 calc R . . C31 C 0.2870(4) 0.4327(6) 0.1330(3) 0.070(2) Uani 1 1 d . . . H31 H 0.3205 0.4353 0.1156 0.084 Uiso 1 1 calc R . . C32 C 0.2718(4) 0.5198(5) 0.1550(2) 0.0571(17) Uani 1 1 d . . . C33 C 0.3072(5) 0.6168(7) 0.1494(3) 0.084(3) Uani 1 1 d . . . H33A H 0.3116 0.6589 0.1781 0.126 Uiso 1 1 calc R . . H33B H 0.2786 0.6509 0.1196 0.126 Uiso 1 1 calc R . . H33C H 0.3543 0.6032 0.1467 0.126 Uiso 1 1 calc R . . C34 C 0.1367(4) 0.4158(6) 0.2137(3) 0.072(2) Uani 1 1 d . . . H34A H 0.1555 0.4495 0.2454 0.108 Uiso 1 1 calc R . . H34B H 0.1277 0.3460 0.2192 0.108 Uiso 1 1 calc R . . H34C H 0.0925 0.4477 0.1945 0.108 Uiso 1 1 calc R . . C35 C 0.1326(4) 0.6703(6) 0.1305(2) 0.076(2) Uani 1 1 d . . . H35A H 0.1389 0.6058 0.1166 0.114 Uiso 1 1 calc R . . H35B H 0.1491 0.7230 0.1132 0.114 Uiso 1 1 calc R . . H35C H 0.0825 0.6804 0.1268 0.114 Uiso 1 1 calc R . . C36 C 0.0820(3) 0.8845(5) 0.15132(19) 0.0480(15) Uani 1 1 d . . . H36A H 0.0993 0.8717 0.1234 0.072 Uiso 1 1 calc R . . H36B H 0.0703 0.9549 0.1520 0.072 Uiso 1 1 calc R . . H36C H 0.0396 0.8445 0.1480 0.072 Uiso 1 1 calc R . . C37 C 0.3692(3) 0.5066(4) 0.35766(17) 0.0312(11) Uani 1 1 d . . . C38 C 0.3883(3) 0.4608(4) 0.40449(18) 0.0320(11) Uani 1 1 d . . . C39 C 0.3311(3) 0.4851(4) 0.42195(17) 0.0293(11) Uani 1 1 d . . . C40 C 0.3177(3) 0.4671(4) 0.46919(17) 0.0296(11) Uani 1 1 d . . . C42 C 0.2465(3) 0.5012(4) 0.52174(17) 0.0327(12) Uani 1 1 d . . . C43 C 0.2746(3) 0.5731(5) 0.5579(2) 0.0447(15) Uani 1 1 d . . . C44 C 0.2572(4) 0.5647(6) 0.6022(2) 0.059(2) Uani 1 1 d . . . H44 H 0.2743 0.6132 0.6271 0.070 Uiso 1 1 calc R . . C45 C 0.2159(4) 0.4879(7) 0.6102(2) 0.065(2) Uani 1 1 d . . . H45 H 0.2064 0.4826 0.6406 0.078 Uiso 1 1 calc R . . C46 C 0.1886(3) 0.4189(6) 0.5733(2) 0.058(2) Uani 1 1 d . . . H46 H 0.1594 0.3671 0.5785 0.070 Uiso 1 1 calc R . . C47 C 0.2032(3) 0.4239(5) 0.5281(2) 0.0439(15) Uani 1 1 d . . . C48 C 0.1729(4) 0.3472(5) 0.4881(2) 0.0581(18) Uani 1 1 d . . . H48A H 0.1423 0.3803 0.4587 0.087 Uiso 1 1 calc R . . H48B H 0.1452 0.2985 0.4998 0.087 Uiso 1 1 calc R . . H48C H 0.2115 0.3135 0.4801 0.087 Uiso 1 1 calc R . . C49 C 0.3226(4) 0.6544(6) 0.5506(2) 0.0608(18) Uani 1 1 d . . . H49A H 0.3696 0.6270 0.5545 0.091 Uiso 1 1 calc R . . H49B H 0.3262 0.7066 0.5751 0.091 Uiso 1 1 calc R . . H49C H 0.3030 0.6823 0.5175 0.091 Uiso 1 1 calc R . . C50 C 0.3667(3) 0.4050(5) 0.50851(19) 0.0446(15) Uani 1 1 d . . . H50A H 0.3433 0.3864 0.5328 0.067 Uiso 1 1 calc R . . H50B H 0.4096 0.4429 0.5247 0.067 Uiso 1 1 calc R . . H50C H 0.3792 0.3449 0.4938 0.067 Uiso 1 1 calc R . . C51 C 0.4543(3) 0.4040(5) 0.4311(2) 0.0549(18) Uani 1 1 d . . . H51A H 0.4888 0.4106 0.4132 0.082 Uiso 1 1 calc R . . H51B H 0.4425 0.3338 0.4329 0.082 Uiso 1 1 calc R . . H51C H 0.4743 0.4305 0.4644 0.082 Uiso 1 1 calc R . . C52 C 0.4117(3) 0.5089(4) 0.32269(19) 0.0376(13) Uani 1 1 d . . . N53 N 0.4692(3) 0.4591(5) 0.33422(19) 0.0672(18) Uani 1 1 d . . . C54 C 0.5155(4) 0.4577(6) 0.3042(2) 0.064(2) Uani 1 1 d . . . C55 C 0.5732(4) 0.5216(7) 0.3146(2) 0.066(2) Uani 1 1 d . . . C56 C 0.6214(3) 0.5124(7) 0.2879(2) 0.070(2) Uani 1 1 d . . . H56 H 0.6597 0.5576 0.2938 0.083 Uiso 1 1 calc R . . C57 C 0.6137(4) 0.4386(7) 0.2534(3) 0.078(3) Uani 1 1 d . . . H57 H 0.6479 0.4313 0.2368 0.094 Uiso 1 1 calc R . . C58 C 0.5564(5) 0.3750(8) 0.2428(3) 0.088(3) Uani 1 1 d . . . H58 H 0.5515 0.3251 0.2185 0.106 Uiso 1 1 calc R . . C59 C 0.5052(4) 0.3830(7) 0.2674(3) 0.075(2) Uani 1 1 d . . . C60 C 0.4412(5) 0.3149(8) 0.2545(3) 0.107(3) Uani 1 1 d . . . H60A H 0.3989 0.3525 0.2366 0.160 Uiso 1 1 calc R . . H60B H 0.4351 0.2879 0.2847 0.160 Uiso 1 1 calc R . . H60C H 0.4482 0.2604 0.2338 0.160 Uiso 1 1 calc R . . C61 C 0.5845(4) 0.6001(8) 0.3540(3) 0.088(3) Uani 1 1 d . . . H61A H 0.5546 0.6576 0.3407 0.133 Uiso 1 1 calc R . . H61B H 0.6342 0.6205 0.3647 0.133 Uiso 1 1 calc R . . H61C H 0.5721 0.5732 0.3820 0.133 Uiso 1 1 calc R . . C62 C 0.3872(3) 0.5715(5) 0.2771(2) 0.0546(18) Uani 1 1 d . . . H62A H 0.4261 0.5801 0.2633 0.082 Uiso 1 1 calc R . . H62B H 0.3721 0.6365 0.2855 0.082 Uiso 1 1 calc R . . H62C H 0.3475 0.5387 0.2529 0.082 Uiso 1 1 calc R . . C63 C 0.1251(3) 0.6298(4) 0.44695(18) 0.0356(12) Uani 1 1 d . . . C64 C 0.1349(3) 0.7074(6) 0.4800(2) 0.0568(19) Uani 1 1 d . . . H64 H 0.1766 0.7463 0.4868 0.068 Uiso 1 1 calc R . . C65 C 0.0847(5) 0.7301(8) 0.5036(2) 0.096(4) Uani 1 1 d . . . H65 H 0.0927 0.7838 0.5262 0.115 Uiso 1 1 calc R . . C66 C 0.0241(6) 0.6748(11) 0.4942(4) 0.121(5) Uani 1 1 d . . . H66 H -0.0097 0.6903 0.5104 0.145 Uiso 1 1 calc R . . C67 C 0.0121(4) 0.5971(9) 0.4615(4) 0.104(4) Uani 1 1 d . . . H67 H -0.0297 0.5586 0.4554 0.125 Uiso 1 1 calc R . . C68 C 0.0616(3) 0.5745(5) 0.4371(3) 0.0618(19) Uani 1 1 d . . . H68 H 0.0524 0.5219 0.4139 0.074 Uiso 1 1 calc R . . C69 C 0.3249(2) 0.8314(4) 0.38525(17) 0.0305(11) Uani 1 1 d . . . C70 C 0.3446(3) 0.8064(5) 0.43603(18) 0.0401(13) Uani 1 1 d . . . H70 H 0.3160 0.8278 0.4553 0.048 Uiso 1 1 calc R . . C71 C 0.4056(3) 0.7506(5) 0.4580(2) 0.0527(16) Uani 1 1 d . . . H71 H 0.4166 0.7325 0.4916 0.063 Uiso 1 1 calc R . . C72 C 0.4498(3) 0.7215(5) 0.4323(2) 0.0568(18) Uani 1 1 d . . . H72 H 0.4915 0.6852 0.4480 0.068 Uiso 1 1 calc R . . C73 C 0.4324(3) 0.7461(5) 0.3825(2) 0.0545(17) Uani 1 1 d . . . H73 H 0.4630 0.7270 0.3644 0.065 Uiso 1 1 calc R . . C74 C 0.3708(3) 0.7983(4) 0.3591(2) 0.0413(13) Uani 1 1 d . . . H74 H 0.3593 0.8121 0.3249 0.050 Uiso 1 1 calc R . . C75 C 0.2707(3) 1.0101(4) 0.41168(17) 0.0356(12) Uani 1 1 d . . . C76 C 0.3264(4) 1.0783(5) 0.4242(2) 0.0594(19) Uani 1 1 d . . . H76 H 0.3532 1.0883 0.4023 0.071 Uiso 1 1 calc R . . C77 C 0.3436(5) 1.1323(6) 0.4681(3) 0.080(2) Uani 1 1 d . . . H77 H 0.3822 1.1773 0.4756 0.096 Uiso 1 1 calc R . . C78 C 0.3063(5) 1.1217(6) 0.5003(2) 0.072(2) Uani 1 1 d . . . H78 H 0.3182 1.1594 0.5297 0.087 Uiso 1 1 calc R . . C79 C 0.2505(4) 1.0552(7) 0.4896(2) 0.070(2) Uani 1 1 d . . . H79 H 0.2236 1.0474 0.5116 0.084 Uiso 1 1 calc R . . C80 C 0.2337(3) 0.9990(6) 0.4457(2) 0.0531(17) Uani 1 1 d . . . H80 H 0.1961 0.9523 0.4392 0.064 Uiso 1 1 calc R . . O81 O 0.0130(5) 0.5448(7) 0.0463(3) 0.129(3) Uani 1 1 d . . . C82 C -0.0525(6) 0.5477(12) 0.0111(6) 0.161(6) Uani 1 1 d . . . H82A H -0.0779 0.6079 0.0161 0.242 Uiso 1 1 calc R . . H82B H -0.0803 0.4893 0.0153 0.242 Uiso 1 1 calc R . . C83 C 0.0484(8) 0.4518(11) 0.0390(5) 0.150(5) Uani 1 1 d . . . H83A H 0.0964 0.4480 0.0630 0.225 Uiso 1 1 calc R . . H83B H 0.0209 0.3936 0.0440 0.225 Uiso 1 1 calc R . . O84 O 0.4693(4) 0.4983(7) 0.1305(4) 0.145(3) Uani 1 1 d . . . C85 C 0.4791(7) 0.4824(9) 0.0838(5) 0.133(4) Uani 1 1 d . . . H85A H 0.4513 0.4241 0.0677 0.199 Uiso 1 1 calc R . . H85B H 0.5296 0.4689 0.0882 0.199 Uiso 1 1 calc R . . C86 C 0.4568(8) 0.5686(8) 0.0533(4) 0.124(4) Uani 1 1 d . . . H86A H 0.4615 0.5559 0.0204 0.186 Uiso 1 1 calc R . . H86B H 0.4063 0.5822 0.0492 0.186 Uiso 1 1 calc R . . O87 O 0.4981(4) 0.6528(6) 0.0746(3) 0.128(3) Uani 1 1 d . . . C88 C 0.4887(6) 0.6706(8) 0.1224(3) 0.115(4) Uani 1 1 d . . . H88A H 0.4383 0.6834 0.1187 0.173 Uiso 1 1 calc R . . H88B H 0.5167 0.7289 0.1384 0.173 Uiso 1 1 calc R . . C89 C 0.5134(8) 0.5798(10) 0.1526(4) 0.160(7) Uani 1 1 d . . . H89A H 0.5629 0.5652 0.1546 0.241 Uiso 1 1 calc R . . H89B H 0.5114 0.5905 0.1864 0.241 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02921(11) 0.03007(12) 0.02678(10) 0.00183(7) 0.00767(8) 0.00343(8) Pt2 0.02655(11) 0.02952(12) 0.02680(10) 0.00089(7) 0.00935(7) 0.00263(8) Cu1 0.0383(4) 0.0342(4) 0.0403(3) 0.0035(3) 0.0137(3) -0.0037(3) Cu2 0.0411(4) 0.0414(4) 0.0359(3) 0.0110(3) 0.0150(3) 0.0107(3) N7 0.031(2) 0.033(3) 0.027(2) 0.0001(17) 0.0135(17) 0.0039(19) N8 0.038(2) 0.037(3) 0.027(2) 0.0020(18) 0.0105(18) 0.002(2) N9 0.034(2) 0.028(2) 0.026(2) -0.0039(17) 0.0075(17) 0.0007(19) N10 0.028(2) 0.035(3) 0.026(2) 0.0035(17) 0.0071(17) 0.0002(19) N13 0.035(2) 0.030(3) 0.037(2) 0.0066(19) 0.0117(19) 0.009(2) N26 0.043(3) 0.035(3) 0.032(2) 0.0001(19) 0.0136(19) -0.003(2) N41 0.035(2) 0.029(2) 0.028(2) 0.0026(17) 0.0128(17) 0.0053(19) C1 0.027(3) 0.042(3) 0.028(2) 0.008(2) 0.007(2) 0.004(2) C2 0.029(3) 0.044(4) 0.045(3) 0.008(3) 0.012(2) 0.002(3) C3 0.037(3) 0.053(4) 0.063(4) 0.023(3) 0.009(3) 0.006(3) C4 0.029(3) 0.089(6) 0.046(4) 0.028(4) -0.002(3) -0.016(3) C5 0.042(4) 0.081(6) 0.035(3) 0.005(3) 0.003(3) -0.011(4) C6 0.032(3) 0.058(4) 0.035(3) 0.001(3) 0.009(2) -0.003(3) C11 0.029(3) 0.036(3) 0.029(3) 0.005(2) 0.008(2) 0.002(2) C12 0.030(3) 0.040(3) 0.035(3) 0.006(2) 0.011(2) 0.004(2) C14 0.041(3) 0.026(3) 0.040(3) 0.003(2) 0.005(2) 0.008(2) C15 0.053(4) 0.041(4) 0.047(3) 0.006(3) 0.009(3) -0.001(3) C16 0.091(6) 0.046(5) 0.057(4) 0.002(3) 0.007(4) -0.008(4) C17 0.101(6) 0.039(4) 0.052(4) -0.009(3) 0.007(4) 0.013(4) C18 0.070(5) 0.061(5) 0.045(3) -0.007(3) 0.010(3) 0.027(4) C19 0.042(3) 0.054(4) 0.033(3) 0.000(3) 0.007(2) 0.020(3) C20 0.044(4) 0.076(6) 0.059(4) 0.004(3) 0.023(3) 0.011(3) C21 0.071(5) 0.059(5) 0.085(5) 0.004(4) 0.031(4) -0.020(4) C22 0.058(4) 0.052(4) 0.034(3) 0.006(3) 0.012(3) 0.017(3) C23 0.032(3) 0.039(3) 0.026(2) 0.006(2) 0.006(2) -0.004(2) C24 0.032(3) 0.036(3) 0.027(2) 0.003(2) 0.005(2) -0.002(2) C25 0.045(3) 0.034(3) 0.029(3) -0.003(2) 0.006(2) -0.003(3) C27 0.050(3) 0.037(3) 0.029(3) -0.006(2) 0.010(2) 0.000(3) C28 0.059(4) 0.037(4) 0.043(3) 0.006(3) 0.015(3) -0.002(3) C29 0.084(5) 0.043(4) 0.072(5) -0.007(4) 0.024(4) -0.007(4) C30 0.104(6) 0.057(6) 0.075(5) -0.028(4) 0.035(5) -0.004(5) C31 0.096(6) 0.069(6) 0.057(4) -0.023(4) 0.040(4) -0.007(5) C32 0.082(5) 0.047(4) 0.049(4) -0.008(3) 0.028(3) -0.005(4) C33 0.108(7) 0.083(6) 0.086(5) -0.014(5) 0.066(5) -0.029(5) C34 0.075(5) 0.058(5) 0.094(6) 0.004(4) 0.041(4) -0.010(4) C35 0.120(6) 0.050(5) 0.033(3) -0.007(3) -0.011(3) 0.003(4) C36 0.048(4) 0.055(4) 0.033(3) 0.006(3) 0.001(2) 0.009(3) C37 0.029(3) 0.032(3) 0.034(3) 0.000(2) 0.012(2) 0.008(2) C38 0.040(3) 0.023(3) 0.036(3) -0.003(2) 0.016(2) 0.003(2) C39 0.031(3) 0.027(3) 0.032(3) 0.002(2) 0.013(2) 0.004(2) C40 0.031(3) 0.029(3) 0.030(2) 0.003(2) 0.010(2) 0.004(2) C42 0.032(3) 0.041(3) 0.028(2) 0.009(2) 0.014(2) 0.014(2) C43 0.044(3) 0.055(4) 0.034(3) 0.002(3) 0.012(2) 0.017(3) C44 0.067(4) 0.083(6) 0.030(3) 0.002(3) 0.019(3) 0.033(4) C45 0.068(4) 0.103(7) 0.035(3) 0.024(4) 0.030(3) 0.038(5) C46 0.042(4) 0.085(6) 0.056(4) 0.028(4) 0.029(3) 0.014(3) C47 0.038(3) 0.054(4) 0.044(3) 0.016(3) 0.019(3) 0.009(3) C48 0.056(4) 0.057(5) 0.063(4) 0.008(3) 0.021(3) -0.011(3) C49 0.064(4) 0.063(5) 0.050(4) -0.011(3) 0.010(3) 0.001(4) C50 0.049(3) 0.053(4) 0.033(3) 0.011(3) 0.014(2) 0.016(3) C51 0.048(4) 0.076(5) 0.049(3) 0.018(3) 0.028(3) 0.027(3) C52 0.044(3) 0.040(3) 0.036(3) 0.004(2) 0.023(2) 0.010(3) N53 0.063(4) 0.098(5) 0.055(3) 0.030(3) 0.039(3) 0.038(4) C54 0.068(5) 0.089(6) 0.047(4) 0.028(4) 0.039(3) 0.044(4) C55 0.050(4) 0.117(7) 0.038(3) 0.018(4) 0.021(3) 0.037(4) C56 0.048(4) 0.116(7) 0.051(4) 0.003(4) 0.024(3) 0.022(4) C57 0.067(5) 0.112(8) 0.071(5) 0.002(5) 0.044(4) 0.022(5) C58 0.093(6) 0.099(7) 0.096(6) -0.015(5) 0.066(5) 0.012(6) C59 0.088(5) 0.075(6) 0.089(5) 0.016(5) 0.068(5) 0.016(5) C60 0.139(8) 0.093(8) 0.125(8) -0.018(6) 0.095(7) -0.004(7) C61 0.060(5) 0.159(10) 0.052(4) -0.013(5) 0.026(4) 0.031(5) C62 0.049(4) 0.079(5) 0.044(3) 0.020(3) 0.026(3) 0.019(3) C63 0.032(3) 0.041(3) 0.039(3) 0.014(2) 0.019(2) 0.013(2) C64 0.058(4) 0.078(5) 0.034(3) -0.005(3) 0.015(3) 0.029(4) C65 0.099(6) 0.154(10) 0.036(4) 0.009(4) 0.023(4) 0.080(7) C66 0.105(8) 0.195(14) 0.094(7) 0.065(8) 0.076(6) 0.096(9) C67 0.053(5) 0.126(10) 0.159(10) 0.064(7) 0.069(6) 0.029(5) C68 0.040(4) 0.054(5) 0.099(5) 0.019(4) 0.033(4) 0.007(3) C69 0.027(3) 0.025(3) 0.035(3) 0.002(2) 0.003(2) 0.002(2) C70 0.039(3) 0.045(4) 0.032(3) 0.006(2) 0.005(2) 0.005(3) C71 0.055(4) 0.048(4) 0.045(3) 0.011(3) 0.000(3) 0.010(3) C72 0.036(3) 0.059(5) 0.064(4) 0.005(3) -0.001(3) 0.019(3) C73 0.040(3) 0.054(4) 0.074(4) -0.004(3) 0.024(3) 0.014(3) C74 0.039(3) 0.041(4) 0.046(3) -0.004(3) 0.017(2) -0.002(3) C75 0.039(3) 0.033(3) 0.028(3) 0.000(2) 0.001(2) 0.012(2) C76 0.083(5) 0.045(4) 0.055(4) -0.017(3) 0.026(4) -0.018(4) C77 0.121(7) 0.052(5) 0.061(4) -0.018(4) 0.019(5) -0.025(5) C78 0.106(6) 0.058(5) 0.046(4) -0.020(3) 0.014(4) 0.014(5) C79 0.072(5) 0.103(7) 0.038(4) -0.007(4) 0.021(3) 0.021(5) C80 0.042(3) 0.079(5) 0.039(3) -0.004(3) 0.012(3) 0.009(3) O81 0.134(7) 0.159(9) 0.099(5) -0.044(5) 0.043(5) -0.035(6) C82 0.080(8) 0.198(16) 0.185(14) -0.085(12) 0.009(9) -0.008(9) C83 0.162(13) 0.132(13) 0.111(9) -0.045(9) -0.024(8) -0.010(10) O84 0.131(6) 0.134(8) 0.173(8) 0.068(7) 0.051(6) -0.001(6) C85 0.191(13) 0.074(8) 0.129(9) 0.018(7) 0.043(9) 0.022(8) C86 0.186(12) 0.064(7) 0.092(7) 0.002(5) 0.001(7) -0.003(8) O87 0.164(7) 0.106(7) 0.113(5) 0.027(5) 0.044(5) -0.001(6) C88 0.169(10) 0.096(9) 0.088(7) 0.004(6) 0.051(7) -0.026(8) C89 0.184(13) 0.138(12) 0.099(8) 0.064(7) -0.043(8) -0.085(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C75 2.012(5) . ? Pt1 C69 2.042(5) . ? Pt1 N10 2.095(4) . ? Pt1 N13 2.106(4) . ? Pt1 Cu1 2.5707(7) . ? Pt2 C63 2.004(5) . ? Pt2 C1 2.031(5) . ? Pt2 N41 2.093(4) . ? Pt2 N7 2.121(4) . ? Pt2 Cu1 2.5744(7) . ? Cu1 C69 2.110(5) . ? Cu1 C1 2.144(5) . ? Cu1 C2 2.476(5) . ? Cu1 C70 2.530(5) . ? Cu1 Cu2 2.7607(9) . ? Cu2 N8 1.937(4) . ? Cu2 N9 1.943(4) . ? Cu2 N26 2.444(4) . ? N7 C39 1.349(6) . ? N7 N8 1.355(5) . ? N8 C37 1.365(6) . ? N9 N10 1.338(6) . ? N9 C24 1.368(6) . ? N10 C11 1.360(6) . ? N13 C12 1.297(6) . ? N13 C14 1.432(7) . ? N26 C25 1.268(7) . ? N26 C27 1.432(7) . ? N41 C40 1.303(6) . ? N41 C42 1.451(6) . ? C1 C6 1.407(7) . ? C1 C2 1.411(8) . ? C2 C3 1.395(7) . ? C3 C4 1.381(9) . ? C4 C5 1.384(10) . ? C5 C6 1.380(8) . ? C11 C23 1.400(7) . ? C11 C12 1.470(7) . ? C12 C22 1.501(7) . ? C14 C19 1.393(7) . ? C14 C15 1.395(8) . ? C15 C16 1.388(10) . ? C15 C21 1.490(9) . ? C16 C17 1.365(10) . ? C17 C18 1.379(10) . ? C18 C19 1.382(9) . ? C19 C20 1.515(9) . ? C23 C24 1.390(7) . ? C23 C36 1.521(7) . ? C24 C25 1.468(7) . ? C25 C35 1.524(7) . ? C27 C28 1.387(8) . ? C27 C32 1.401(8) . ? C28 C29 1.402(9) . ? C28 C34 1.512(9) . ? C29 C30 1.355(10) . ? C30 C31 1.342(10) . ? C31 C32 1.396(9) . ? C32 C33 1.503(10) . ? C37 C38 1.402(7) . ? C37 C52 1.482(7) . ? C38 C39 1.401(7) . ? C38 C51 1.492(8) . ? C39 C40 1.462(6) . ? C40 C50 1.481(7) . ? C42 C47 1.386(8) . ? C42 C43 1.387(8) . ? C43 C44 1.402(8) . ? C43 C49 1.496(9) . ? C44 C45 1.370(11) . ? C45 C46 1.371(10) . ? C46 C47 1.398(8) . ? C47 C48 1.504(9) . ? C52 N53 1.266(7) . ? C52 C62 1.486(7) . ? N53 C54 1.427(7) . ? C54 C55 1.379(11) . ? C54 C59 1.409(11) . ? C55 C56 1.390(8) . ? C55 C61 1.495(11) . ? C56 C57 1.362(11) . ? C57 C58 1.369(12) . ? C58 C59 1.397(9) . ? C59 C60 1.506(12) . ? C63 C64 1.368(8) . ? C63 C68 1.405(8) . ? C64 C65 1.389(9) . ? C65 C66 1.358(15) . ? C66 C67 1.362(16) . ? C67 C68 1.392(10) . ? C69 C74 1.407(7) . ? C69 C70 1.408(7) . ? C70 C71 1.388(8) . ? C71 C72 1.352(9) . ? C72 C73 1.382(8) . ? C73 C74 1.379(8) . ? C75 C76 1.384(8) . ? C75 C80 1.386(8) . ? C76 C77 1.386(9) . ? C77 C78 1.343(10) . ? C78 C79 1.372(11) . ? C79 C80 1.399(9) . ? O81 C82 1.365(13) . ? O81 C83 1.469(14) . ? C82 C83 1.447(16) 3_565 ? C83 C82 1.447(16) 3_565 ? O84 C89 1.411(13) . ? O84 C85 1.411(13) . ? C85 C86 1.424(13) . ? C86 O87 1.409(12) . ? O87 C88 1.441(10) . ? C88 C89 1.477(14) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C75 Pt1 C69 87.63(19) . . ? C75 Pt1 N10 172.25(18) . . ? C69 Pt1 N10 100.06(18) . . ? C75 Pt1 N13 95.99(19) . . ? C69 Pt1 N13 169.75(18) . . ? N10 Pt1 N13 76.59(17) . . ? C75 Pt1 Cu1 105.41(16) . . ? C69 Pt1 Cu1 52.95(14) . . ? N10 Pt1 Cu1 78.86(12) . . ? N13 Pt1 Cu1 134.26(12) . . ? C63 Pt2 C1 86.73(19) . . ? C63 Pt2 N41 94.55(17) . . ? C1 Pt2 N41 176.0(2) . . ? C63 Pt2 N7 172.05(17) . . ? C1 Pt2 N7 101.22(17) . . ? N41 Pt2 N7 77.52(15) . . ? C63 Pt2 Cu1 107.91(16) . . ? C1 Pt2 Cu1 53.93(15) . . ? N41 Pt2 Cu1 128.88(12) . . ? N7 Pt2 Cu1 77.32(12) . . ? C69 Cu1 C1 173.09(19) . . ? C69 Cu1 C2 147.9(2) . . ? C1 Cu1 C2 34.6(2) . . ? C69 Cu1 C70 33.82(17) . . ? C1 Cu1 C70 151.37(18) . . ? C2 Cu1 C70 144.02(19) . . ? C69 Cu1 Pt1 50.58(13) . . ? C1 Cu1 Pt1 129.01(14) . . ? C2 Cu1 Pt1 98.45(14) . . ? C70 Cu1 Pt1 74.88(13) . . ? C69 Cu1 Pt2 132.72(13) . . ? C1 Cu1 Pt2 49.96(13) . . ? C2 Cu1 Pt2 74.77(13) . . ? C70 Cu1 Pt2 102.59(13) . . ? Pt1 Cu1 Pt2 165.08(3) . . ? C69 Cu1 Cu2 90.46(14) . . ? C1 Cu1 Cu2 82.82(13) . . ? C2 Cu1 Cu2 105.09(14) . . ? C70 Cu1 Cu2 110.88(13) . . ? Pt1 Cu1 Cu2 100.09(3) . . ? Pt2 Cu1 Cu2 94.55(3) . . ? N8 Cu2 N9 161.55(17) . . ? N8 Cu2 N26 123.25(17) . . ? N9 Cu2 N26 74.94(16) . . ? N8 Cu2 Cu1 83.35(13) . . ? N9 Cu2 Cu1 81.05(11) . . ? N26 Cu2 Cu1 146.51(11) . . ? C39 N7 N8 108.4(4) . . ? C39 N7 Pt2 113.5(3) . . ? N8 N7 Pt2 138.0(3) . . ? N7 N8 C37 107.6(4) . . ? N7 N8 Cu2 120.5(3) . . ? C37 N8 Cu2 131.2(3) . . ? N10 N9 C24 107.8(4) . . ? N10 N9 Cu2 130.1(3) . . ? C24 N9 Cu2 120.3(4) . . ? N9 N10 C11 108.7(4) . . ? N9 N10 Pt1 135.5(3) . . ? C11 N10 Pt1 115.3(3) . . ? C12 N13 C14 120.4(4) . . ? C12 N13 Pt1 117.5(4) . . ? C14 N13 Pt1 121.9(3) . . ? C25 N26 C27 121.0(4) . . ? C25 N26 Cu2 106.8(3) . . ? C27 N26 Cu2 132.1(3) . . ? C40 N41 C42 119.8(4) . . ? C40 N41 Pt2 116.3(3) . . ? C42 N41 Pt2 123.9(3) . . ? C6 C1 C2 116.7(5) . . ? C6 C1 Pt2 118.0(4) . . ? C2 C1 Pt2 125.1(4) . . ? C6 C1 Cu1 115.7(3) . . ? C2 C1 Cu1 85.7(3) . . ? Pt2 C1 Cu1 76.10(16) . . ? C3 C2 C1 121.1(6) . . ? C3 C2 Cu1 125.3(4) . . ? C1 C2 Cu1 59.7(3) . . ? C4 C3 C2 120.3(6) . . ? C3 C4 C5 119.7(6) . . ? C6 C5 C4 120.2(6) . . ? C5 C6 C1 122.0(6) . . ? N10 C11 C23 109.8(5) . . ? N10 C11 C12 115.2(4) . . ? C23 C11 C12 135.0(5) . . ? N13 C12 C11 115.2(5) . . ? N13 C12 C22 123.6(5) . . ? C11 C12 C22 121.2(5) . . ? C19 C14 C15 121.9(6) . . ? C19 C14 N13 118.8(5) . . ? C15 C14 N13 119.1(5) . . ? C16 C15 C14 117.8(6) . . ? C16 C15 C21 121.1(6) . . ? C14 C15 C21 121.2(6) . . ? C17 C16 C15 120.7(7) . . ? C16 C17 C18 121.1(7) . . ? C17 C18 C19 120.2(6) . . ? C18 C19 C14 118.3(6) . . ? C18 C19 C20 121.5(6) . . ? C14 C19 C20 120.2(5) . . ? C24 C23 C11 103.6(4) . . ? C24 C23 C36 128.7(5) . . ? C11 C23 C36 127.5(5) . . ? N9 C24 C23 110.2(5) . . ? N9 C24 C25 116.7(5) . . ? C23 C24 C25 133.1(4) . . ? N26 C25 C24 118.9(4) . . ? N26 C25 C35 123.6(5) . . ? C24 C25 C35 117.5(5) . . ? C28 C27 C32 120.7(5) . . ? C28 C27 N26 120.8(5) . . ? C32 C27 N26 118.5(5) . . ? C27 C28 C29 118.4(6) . . ? C27 C28 C34 120.4(6) . . ? C29 C28 C34 121.3(6) . . ? C30 C29 C28 120.8(7) . . ? C31 C30 C29 120.6(7) . . ? C30 C31 C32 121.8(7) . . ? C31 C32 C27 117.7(7) . . ? C31 C32 C33 119.9(6) . . ? C27 C32 C33 122.4(6) . . ? N8 C37 C38 110.4(4) . . ? N8 C37 C52 122.7(4) . . ? C38 C37 C52 126.9(4) . . ? C39 C38 C37 103.0(4) . . ? C39 C38 C51 127.6(5) . . ? C37 C38 C51 129.4(4) . . ? N7 C39 C38 110.7(4) . . ? N7 C39 C40 116.4(4) . . ? C38 C39 C40 132.7(5) . . ? N41 C40 C39 116.3(4) . . ? N41 C40 C50 122.5(4) . . ? C39 C40 C50 121.3(4) . . ? C47 C42 C43 122.7(5) . . ? C47 C42 N41 119.3(5) . . ? C43 C42 N41 118.0(5) . . ? C42 C43 C44 116.9(6) . . ? C42 C43 C49 121.7(5) . . ? C44 C43 C49 121.4(6) . . ? C45 C44 C43 122.0(7) . . ? C44 C45 C46 119.3(6) . . ? C45 C46 C47 121.5(7) . . ? C42 C47 C46 117.6(6) . . ? C42 C47 C48 121.8(5) . . ? C46 C47 C48 120.7(6) . . ? N53 C52 C37 117.5(5) . . ? N53 C52 C62 122.9(5) . . ? C37 C52 C62 119.5(5) . . ? C52 N53 C54 122.6(5) . . ? C55 C54 C59 121.1(6) . . ? C55 C54 N53 120.0(7) . . ? C59 C54 N53 118.5(8) . . ? C54 C55 C56 119.1(7) . . ? C54 C55 C61 121.1(6) . . ? C56 C55 C61 119.8(8) . . ? C57 C56 C55 120.6(8) . . ? C56 C57 C58 120.6(7) . . ? C57 C58 C59 121.0(8) . . ? C58 C59 C54 117.5(8) . . ? C58 C59 C60 120.8(8) . . ? C54 C59 C60 121.6(6) . . ? C64 C63 C68 117.5(5) . . ? C64 C63 Pt2 122.9(5) . . ? C68 C63 Pt2 119.6(5) . . ? C63 C64 C65 121.6(8) . . ? C66 C65 C64 120.1(9) . . ? C65 C66 C67 120.3(8) . . ? C66 C67 C68 120.2(9) . . ? C67 C68 C63 120.3(8) . . ? C74 C69 C70 116.4(5) . . ? C74 C69 Pt1 115.6(4) . . ? C70 C69 Pt1 127.0(4) . . ? C74 C69 Cu1 116.0(4) . . ? C70 C69 Cu1 89.7(3) . . ? Pt1 C69 Cu1 76.47(16) . . ? C71 C70 C69 120.7(5) . . ? C71 C70 Cu1 128.2(4) . . ? C69 C70 Cu1 56.5(3) . . ? C72 C71 C70 121.7(5) . . ? C71 C72 C73 118.9(6) . . ? C74 C73 C72 120.9(5) . . ? C73 C74 C69 121.3(5) . . ? C76 C75 C80 116.0(5) . . ? C76 C75 Pt1 121.2(4) . . ? C80 C75 Pt1 122.8(5) . . ? C75 C76 C77 121.8(7) . . ? C78 C77 C76 121.3(8) . . ? C77 C78 C79 119.2(6) . . ? C78 C79 C80 119.7(6) . . ? C75 C80 C79 121.9(7) . . ? C82 O81 C83 107.7(9) . . ? O81 C82 C83 112.8(11) . 3_565 ? C82 C83 O81 107.8(11) 3_565 . ? C89 O84 C85 106.6(9) . . ? O84 C85 C86 109.9(10) . . ? O87 C86 C85 110.8(10) . . ? C86 O87 C88 108.0(8) . . ? O87 C88 C89 107.0(10) . . ? O84 C89 C88 109.2(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C75 Pt1 Cu1 C69 -74.8(2) . . . . ? N10 Pt1 Cu1 C69 111.8(2) . . . . ? N13 Pt1 Cu1 C69 170.4(2) . . . . ? C75 Pt1 Cu1 C1 114.1(2) . . . . ? C69 Pt1 Cu1 C1 -171.1(2) . . . . ? N10 Pt1 Cu1 C1 -59.3(2) . . . . ? N13 Pt1 Cu1 C1 -0.7(2) . . . . ? C75 Pt1 Cu1 C2 95.9(2) . . . . ? C69 Pt1 Cu1 C2 170.7(2) . . . . ? N10 Pt1 Cu1 C2 -77.46(17) . . . . ? N13 Pt1 Cu1 C2 -18.9(2) . . . . ? C75 Pt1 Cu1 C70 -47.9(2) . . . . ? C69 Pt1 Cu1 C70 26.9(2) . . . . ? N10 Pt1 Cu1 C70 138.71(17) . . . . ? N13 Pt1 Cu1 C70 -162.7(2) . . . . ? C75 Pt1 Cu1 Pt2 34.18(19) . . . . ? C69 Pt1 Cu1 Pt2 109.0(2) . . . . ? N10 Pt1 Cu1 Pt2 -139.18(15) . . . . ? N13 Pt1 Cu1 Pt2 -80.63(19) . . . . ? C75 Pt1 Cu1 Cu2 -157.03(15) . . . . ? C69 Pt1 Cu1 Cu2 -82.20(17) . . . . ? N10 Pt1 Cu1 Cu2 29.62(11) . . . . ? N13 Pt1 Cu1 Cu2 88.17(16) . . . . ? C63 Pt2 Cu1 C69 116.5(2) . . . . ? C1 Pt2 Cu1 C69 -171.5(3) . . . . ? N41 Pt2 Cu1 C69 5.0(2) . . . . ? N7 Pt2 Cu1 C69 -57.3(2) . . . . ? C63 Pt2 Cu1 C1 -72.0(2) . . . . ? N41 Pt2 Cu1 C1 176.5(2) . . . . ? N7 Pt2 Cu1 C1 114.2(2) . . . . ? C63 Pt2 Cu1 C2 -44.2(2) . . . . ? C1 Pt2 Cu1 C2 27.8(2) . . . . ? N41 Pt2 Cu1 C2 -155.8(2) . . . . ? N7 Pt2 Cu1 C2 142.00(18) . . . . ? C63 Pt2 Cu1 C70 98.8(2) . . . . ? C1 Pt2 Cu1 C70 170.7(2) . . . . ? N41 Pt2 Cu1 C70 -12.79(19) . . . . ? N7 Pt2 Cu1 C70 -75.01(17) . . . . ? C63 Pt2 Cu1 Pt1 20.3(2) . . . . ? C1 Pt2 Cu1 Pt1 92.3(2) . . . . ? N41 Pt2 Cu1 Pt1 -91.26(17) . . . . ? N7 Pt2 Cu1 Pt1 -153.48(16) . . . . ? C63 Pt2 Cu1 Cu2 -148.63(16) . . . . ? C1 Pt2 Cu1 Cu2 -76.66(18) . . . . ? N41 Pt2 Cu1 Cu2 99.80(14) . . . . ? N7 Pt2 Cu1 Cu2 37.58(11) . . . . ? C69 Cu1 Cu2 N8 89.71(19) . . . . ? C1 Cu1 Cu2 N8 -91.89(19) . . . . ? C2 Cu1 Cu2 N8 -118.66(19) . . . . ? C70 Cu1 Cu2 N8 62.10(19) . . . . ? Pt1 Cu1 Cu2 N8 139.65(13) . . . . ? Pt2 Cu1 Cu2 N8 -43.23(13) . . . . ? C69 Cu1 Cu2 N9 -80.41(18) . . . . ? C1 Cu1 Cu2 N9 97.98(18) . . . . ? C2 Cu1 Cu2 N9 71.22(18) . . . . ? C70 Cu1 Cu2 N9 -108.02(19) . . . . ? Pt1 Cu1 Cu2 N9 -30.47(12) . . . . ? Pt2 Cu1 Cu2 N9 146.65(12) . . . . ? C69 Cu1 Cu2 N26 -124.8(2) . . . . ? C1 Cu1 Cu2 N26 53.6(2) . . . . ? C2 Cu1 Cu2 N26 26.8(2) . . . . ? C70 Cu1 Cu2 N26 -152.4(2) . . . . ? Pt1 Cu1 Cu2 N26 -74.8(2) . . . . ? Pt2 Cu1 Cu2 N26 102.3(2) . . . . ? C63 Pt2 N7 C39 4.0(17) . . . . ? C1 Pt2 N7 C39 -175.4(4) . . . . ? N41 Pt2 N7 C39 0.7(4) . . . . ? Cu1 Pt2 N7 C39 135.9(4) . . . . ? C63 Pt2 N7 N8 -170.5(14) . . . . ? C1 Pt2 N7 N8 10.1(5) . . . . ? N41 Pt2 N7 N8 -173.7(5) . . . . ? Cu1 Pt2 N7 N8 -38.6(5) . . . . ? C39 N7 N8 C37 -0.5(6) . . . . ? Pt2 N7 N8 C37 174.1(4) . . . . ? C39 N7 N8 Cu2 -171.6(3) . . . . ? Pt2 N7 N8 Cu2 3.1(7) . . . . ? N9 Cu2 N8 N7 63.8(7) . . . . ? N26 Cu2 N8 N7 -126.6(3) . . . . ? Cu1 Cu2 N8 N7 31.5(4) . . . . ? N9 Cu2 N8 C37 -104.9(6) . . . . ? N26 Cu2 N8 C37 64.7(5) . . . . ? Cu1 Cu2 N8 C37 -137.2(5) . . . . ? N8 Cu2 N9 N10 -11.7(8) . . . . ? N26 Cu2 N9 N10 177.3(4) . . . . ? Cu1 Cu2 N9 N10 20.9(4) . . . . ? N8 Cu2 N9 C24 -174.5(5) . . . . ? N26 Cu2 N9 C24 14.5(3) . . . . ? Cu1 Cu2 N9 C24 -142.0(4) . . . . ? C24 N9 N10 C11 1.1(5) . . . . ? Cu2 N9 N10 C11 -163.4(3) . . . . ? C24 N9 N10 Pt1 171.9(3) . . . . ? Cu2 N9 N10 Pt1 7.4(7) . . . . ? C75 Pt1 N10 N9 -155.8(13) . . . . ? C69 Pt1 N10 N9 17.1(5) . . . . ? N13 Pt1 N10 N9 -172.8(5) . . . . ? Cu1 Pt1 N10 N9 -31.7(4) . . . . ? C75 Pt1 N10 C11 14.5(16) . . . . ? C69 Pt1 N10 C11 -172.6(3) . . . . ? N13 Pt1 N10 C11 -2.5(3) . . . . ? Cu1 Pt1 N10 C11 138.6(3) . . . . ? C75 Pt1 N13 C12 -178.2(4) . . . . ? C69 Pt1 N13 C12 71.5(12) . . . . ? N10 Pt1 N13 C12 -0.5(4) . . . . ? Cu1 Pt1 N13 C12 -59.9(4) . . . . ? C75 Pt1 N13 C14 7.0(4) . . . . ? C69 Pt1 N13 C14 -103.3(10) . . . . ? N10 Pt1 N13 C14 -175.3(4) . . . . ? Cu1 Pt1 N13 C14 125.4(4) . . . . ? N8 Cu2 N26 C25 172.6(3) . . . . ? N9 Cu2 N26 C25 -10.8(4) . . . . ? Cu1 Cu2 N26 C25 34.9(5) . . . . ? N8 Cu2 N26 C27 -11.8(5) . . . . ? N9 Cu2 N26 C27 164.8(5) . . . . ? Cu1 Cu2 N26 C27 -149.5(4) . . . . ? C63 Pt2 N41 C40 178.3(4) . . . . ? C1 Pt2 N41 C40 70(2) . . . . ? N7 Pt2 N41 C40 -2.2(4) . . . . ? Cu1 Pt2 N41 C40 -64.3(4) . . . . ? C63 Pt2 N41 C42 -2.1(4) . . . . ? C1 Pt2 N41 C42 -111(2) . . . . ? N7 Pt2 N41 C42 177.5(4) . . . . ? Cu1 Pt2 N41 C42 115.3(4) . . . . ? C63 Pt2 C1 C6 -133.0(4) . . . . ? N41 Pt2 C1 C6 -24(3) . . . . ? N7 Pt2 C1 C6 46.9(4) . . . . ? Cu1 Pt2 C1 C6 112.0(4) . . . . ? C63 Pt2 C1 C2 40.6(5) . . . . ? N41 Pt2 C1 C2 149(2) . . . . ? N7 Pt2 C1 C2 -139.5(4) . . . . ? Cu1 Pt2 C1 C2 -74.4(4) . . . . ? C63 Pt2 C1 Cu1 115.0(2) . . . . ? N41 Pt2 C1 Cu1 -136(2) . . . . ? N7 Pt2 C1 Cu1 -65.08(18) . . . . ? C69 Cu1 C1 C6 1.0(19) . . . . ? C2 Cu1 C1 C6 117.6(5) . . . . ? C70 Cu1 C1 C6 -133.8(4) . . . . ? Pt1 Cu1 C1 C6 84.7(4) . . . . ? Pt2 Cu1 C1 C6 -114.6(5) . . . . ? Cu2 Cu1 C1 C6 -12.5(4) . . . . ? C69 Cu1 C1 C2 -116.6(16) . . . . ? C70 Cu1 C1 C2 108.6(5) . . . . ? Pt1 Cu1 C1 C2 -32.9(3) . . . . ? Pt2 Cu1 C1 C2 127.8(3) . . . . ? Cu2 Cu1 C1 C2 -130.1(3) . . . . ? C69 Cu1 C1 Pt2 115.6(16) . . . . ? C2 Cu1 C1 Pt2 -127.8(3) . . . . ? C70 Cu1 C1 Pt2 -19.1(5) . . . . ? Pt1 Cu1 C1 Pt2 -160.67(5) . . . . ? Cu2 Cu1 C1 Pt2 102.14(12) . . . . ? C6 C1 C2 C3 -1.2(8) . . . . ? Pt2 C1 C2 C3 -174.9(4) . . . . ? Cu1 C1 C2 C3 115.4(5) . . . . ? C6 C1 C2 Cu1 -116.6(5) . . . . ? Pt2 C1 C2 Cu1 69.7(3) . . . . ? C69 Cu1 C2 C3 59.7(7) . . . . ? C1 Cu1 C2 C3 -108.6(7) . . . . ? C70 Cu1 C2 C3 122.0(6) . . . . ? Pt1 Cu1 C2 C3 46.2(6) . . . . ? Pt2 Cu1 C2 C3 -147.4(6) . . . . ? Cu2 Cu1 C2 C3 -56.8(6) . . . . ? C69 Cu1 C2 C1 168.3(3) . . . . ? C70 Cu1 C2 C1 -129.4(4) . . . . ? Pt1 Cu1 C2 C1 154.7(3) . . . . ? Pt2 Cu1 C2 C1 -38.8(3) . . . . ? Cu2 Cu1 C2 C1 51.8(3) . . . . ? C1 C2 C3 C4 2.0(8) . . . . ? Cu1 C2 C3 C4 74.9(7) . . . . ? C2 C3 C4 C5 -0.9(9) . . . . ? C3 C4 C5 C6 -1.0(9) . . . . ? C4 C5 C6 C1 1.9(9) . . . . ? C2 C1 C6 C5 -0.7(8) . . . . ? Pt2 C1 C6 C5 173.4(4) . . . . ? Cu1 C1 C6 C5 -99.2(6) . . . . ? N9 N10 C11 C23 -0.8(5) . . . . ? Pt1 N10 C11 C23 -173.7(3) . . . . ? N9 N10 C11 C12 177.7(4) . . . . ? Pt1 N10 C11 C12 4.8(5) . . . . ? C14 N13 C12 C11 178.0(4) . . . . ? Pt1 N13 C12 C11 3.1(6) . . . . ? C14 N13 C12 C22 -0.8(8) . . . . ? Pt1 N13 C12 C22 -175.6(4) . . . . ? N10 C11 C12 N13 -5.2(7) . . . . ? C23 C11 C12 N13 172.8(5) . . . . ? N10 C11 C12 C22 173.5(5) . . . . ? C23 C11 C12 C22 -8.5(9) . . . . ? C12 N13 C14 C19 98.2(6) . . . . ? Pt1 N13 C14 C19 -87.2(5) . . . . ? C12 N13 C14 C15 -86.8(6) . . . . ? Pt1 N13 C14 C15 87.8(5) . . . . ? C19 C14 C15 C16 -3.2(9) . . . . ? N13 C14 C15 C16 -178.0(5) . . . . ? C19 C14 C15 C21 177.2(6) . . . . ? N13 C14 C15 C21 2.4(8) . . . . ? C14 C15 C16 C17 1.6(10) . . . . ? C21 C15 C16 C17 -178.9(6) . . . . ? C15 C16 C17 C18 0.1(11) . . . . ? C16 C17 C18 C19 -0.2(10) . . . . ? C17 C18 C19 C14 -1.3(9) . . . . ? C17 C18 C19 C20 178.8(6) . . . . ? C15 C14 C19 C18 3.1(8) . . . . ? N13 C14 C19 C18 177.9(5) . . . . ? C15 C14 C19 C20 -177.0(5) . . . . ? N13 C14 C19 C20 -2.2(8) . . . . ? N10 C11 C23 C24 0.2(6) . . . . ? C12 C11 C23 C24 -177.8(6) . . . . ? N10 C11 C23 C36 175.1(5) . . . . ? C12 C11 C23 C36 -3.0(10) . . . . ? N10 N9 C24 C23 -1.0(5) . . . . ? Cu2 N9 C24 C23 165.3(3) . . . . ? N10 N9 C24 C25 176.8(4) . . . . ? Cu2 N9 C24 C25 -16.9(6) . . . . ? C11 C23 C24 N9 0.5(6) . . . . ? C36 C23 C24 N9 -174.3(5) . . . . ? C11 C23 C24 C25 -176.8(5) . . . . ? C36 C23 C24 C25 8.4(10) . . . . ? C27 N26 C25 C24 -170.4(5) . . . . ? Cu2 N26 C25 C24 5.8(6) . . . . ? C27 N26 C25 C35 9.8(9) . . . . ? Cu2 N26 C25 C35 -174.0(5) . . . . ? N9 C24 C25 N26 5.1(7) . . . . ? C23 C24 C25 N26 -177.8(5) . . . . ? N9 C24 C25 C35 -175.1(5) . . . . ? C23 C24 C25 C35 2.1(9) . . . . ? C25 N26 C27 C28 -109.2(6) . . . . ? Cu2 N26 C27 C28 75.7(7) . . . . ? C25 N26 C27 C32 73.5(7) . . . . ? Cu2 N26 C27 C32 -101.6(6) . . . . ? C32 C27 C28 C29 1.3(9) . . . . ? N26 C27 C28 C29 -175.9(6) . . . . ? C32 C27 C28 C34 -178.0(6) . . . . ? N26 C27 C28 C34 4.8(9) . . . . ? C27 C28 C29 C30 -0.3(11) . . . . ? C34 C28 C29 C30 179.0(7) . . . . ? C28 C29 C30 C31 0.3(12) . . . . ? C29 C30 C31 C32 -1.4(13) . . . . ? C30 C31 C32 C27 2.3(12) . . . . ? C30 C31 C32 C33 -178.2(8) . . . . ? C28 C27 C32 C31 -2.3(10) . . . . ? N26 C27 C32 C31 175.0(6) . . . . ? C28 C27 C32 C33 178.2(7) . . . . ? N26 C27 C32 C33 -4.5(10) . . . . ? N7 N8 C37 C38 0.2(6) . . . . ? Cu2 N8 C37 C38 170.0(4) . . . . ? N7 N8 C37 C52 -177.3(5) . . . . ? Cu2 N8 C37 C52 -7.5(8) . . . . ? N8 C37 C38 C39 0.1(6) . . . . ? C52 C37 C38 C39 177.5(5) . . . . ? N8 C37 C38 C51 -177.3(6) . . . . ? C52 C37 C38 C51 0.1(10) . . . . ? N8 N7 C39 C38 0.6(6) . . . . ? Pt2 N7 C39 C38 -175.5(3) . . . . ? N8 N7 C39 C40 176.7(4) . . . . ? Pt2 N7 C39 C40 0.7(6) . . . . ? C37 C38 C39 N7 -0.5(6) . . . . ? C51 C38 C39 N7 177.0(6) . . . . ? C37 C38 C39 C40 -175.7(6) . . . . ? C51 C38 C39 C40 1.8(10) . . . . ? C42 N41 C40 C39 -176.5(5) . . . . ? Pt2 N41 C40 C39 3.2(6) . . . . ? C42 N41 C40 C50 2.0(8) . . . . ? Pt2 N41 C40 C50 -178.3(4) . . . . ? N7 C39 C40 N41 -2.6(7) . . . . ? C38 C39 C40 N41 172.5(6) . . . . ? N7 C39 C40 C50 178.9(5) . . . . ? C38 C39 C40 C50 -6.0(9) . . . . ? C40 N41 C42 C47 -91.7(6) . . . . ? Pt2 N41 C42 C47 88.7(5) . . . . ? C40 N41 C42 C43 90.4(6) . . . . ? Pt2 N41 C42 C43 -89.2(5) . . . . ? C47 C42 C43 C44 -0.1(8) . . . . ? N41 C42 C43 C44 177.7(5) . . . . ? C47 C42 C43 C49 178.5(6) . . . . ? N41 C42 C43 C49 -3.7(8) . . . . ? C42 C43 C44 C45 1.6(9) . . . . ? C49 C43 C44 C45 -177.0(6) . . . . ? C43 C44 C45 C46 -2.3(10) . . . . ? C44 C45 C46 C47 1.4(10) . . . . ? C43 C42 C47 C46 -0.7(8) . . . . ? N41 C42 C47 C46 -178.5(5) . . . . ? C43 C42 C47 C48 179.5(5) . . . . ? N41 C42 C47 C48 1.7(8) . . . . ? C45 C46 C47 C42 0.1(9) . . . . ? C45 C46 C47 C48 179.9(6) . . . . ? N8 C37 C52 N53 -177.8(6) . . . . ? C38 C37 C52 N53 5.2(9) . . . . ? N8 C37 C52 C62 4.4(8) . . . . ? C38 C37 C52 C62 -172.6(6) . . . . ? C37 C52 N53 C54 -178.3(7) . . . . ? C62 C52 N53 C54 -0.6(11) . . . . ? C52 N53 C54 C55 95.8(9) . . . . ? C52 N53 C54 C59 -90.9(9) . . . . ? C59 C54 C55 C56 0.7(10) . . . . ? N53 C54 C55 C56 173.9(6) . . . . ? C59 C54 C55 C61 -179.4(7) . . . . ? N53 C54 C55 C61 -6.2(10) . . . . ? C54 C55 C56 C57 -2.9(11) . . . . ? C61 C55 C56 C57 177.2(7) . . . . ? C55 C56 C57 C58 3.0(12) . . . . ? C56 C57 C58 C59 -0.9(14) . . . . ? C57 C58 C59 C54 -1.2(13) . . . . ? C57 C58 C59 C60 178.1(9) . . . . ? C55 C54 C59 C58 1.3(11) . . . . ? N53 C54 C59 C58 -172.0(7) . . . . ? C55 C54 C59 C60 -178.0(8) . . . . ? N53 C54 C59 C60 8.7(11) . . . . ? C1 Pt2 C63 C64 -103.2(5) . . . . ? N41 Pt2 C63 C64 80.6(5) . . . . ? N7 Pt2 C63 C64 77.4(17) . . . . ? Cu1 Pt2 C63 C64 -52.8(5) . . . . ? C1 Pt2 C63 C68 78.1(5) . . . . ? N41 Pt2 C63 C68 -98.1(5) . . . . ? N7 Pt2 C63 C68 -101.3(15) . . . . ? Cu1 Pt2 C63 C68 128.4(4) . . . . ? C68 C63 C64 C65 1.0(9) . . . . ? Pt2 C63 C64 C65 -177.7(5) . . . . ? C63 C64 C65 C66 -0.1(11) . . . . ? C64 C65 C66 C67 -0.1(14) . . . . ? C65 C66 C67 C68 -0.7(15) . . . . ? C66 C67 C68 C63 1.7(13) . . . . ? C64 C63 C68 C67 -1.8(9) . . . . ? Pt2 C63 C68 C67 176.9(6) . . . . ? C75 Pt1 C69 C74 -136.1(4) . . . . ? N10 Pt1 C69 C74 44.9(4) . . . . ? N13 Pt1 C69 C74 -25.1(13) . . . . ? Cu1 Pt1 C69 C74 112.6(4) . . . . ? C75 Pt1 C69 C70 32.3(5) . . . . ? N10 Pt1 C69 C70 -146.8(5) . . . . ? N13 Pt1 C69 C70 143.2(9) . . . . ? Cu1 Pt1 C69 C70 -79.1(5) . . . . ? C75 Pt1 C69 Cu1 111.37(19) . . . . ? N10 Pt1 C69 Cu1 -67.68(16) . . . . ? N13 Pt1 C69 Cu1 -137.7(10) . . . . ? C1 Cu1 C69 C74 -22.8(18) . . . . ? C2 Cu1 C69 C74 -129.7(4) . . . . ? C70 Cu1 C69 C74 119.5(6) . . . . ? Pt1 Cu1 C69 C74 -112.2(4) . . . . ? Pt2 Cu1 C69 C74 87.2(4) . . . . ? Cu2 Cu1 C69 C74 -9.5(4) . . . . ? C1 Cu1 C69 C70 -142.3(15) . . . . ? C2 Cu1 C69 C70 110.9(4) . . . . ? Pt1 Cu1 C69 C70 128.3(4) . . . . ? Pt2 Cu1 C69 C70 -32.3(4) . . . . ? Cu2 Cu1 C69 C70 -128.9(3) . . . . ? C1 Cu1 C69 Pt1 89.4(16) . . . . ? C2 Cu1 C69 Pt1 -17.5(4) . . . . ? C70 Cu1 C69 Pt1 -128.3(4) . . . . ? Pt2 Cu1 C69 Pt1 -160.65(6) . . . . ? Cu2 Cu1 C69 Pt1 102.72(11) . . . . ? C74 C69 C70 C71 -1.0(8) . . . . ? Pt1 C69 C70 C71 -169.3(5) . . . . ? Cu1 C69 C70 C71 118.0(6) . . . . ? C74 C69 C70 Cu1 -119.1(5) . . . . ? Pt1 C69 C70 Cu1 72.7(4) . . . . ? C69 Cu1 C70 C71 -105.0(6) . . . . ? C1 Cu1 C70 C71 66.2(7) . . . . ? C2 Cu1 C70 C71 132.6(5) . . . . ? Pt1 Cu1 C70 C71 -143.9(5) . . . . ? Pt2 Cu1 C70 C71 51.3(5) . . . . ? Cu2 Cu1 C70 C71 -48.6(5) . . . . ? C1 Cu1 C70 C69 171.2(4) . . . . ? C2 Cu1 C70 C69 -122.4(4) . . . . ? Pt1 Cu1 C70 C69 -38.9(3) . . . . ? Pt2 Cu1 C70 C69 156.3(3) . . . . ? Cu2 Cu1 C70 C69 56.4(3) . . . . ? C69 C70 C71 C72 2.6(10) . . . . ? Cu1 C70 C71 C72 72.1(8) . . . . ? C70 C71 C72 C73 -1.6(11) . . . . ? C71 C72 C73 C74 -0.8(11) . . . . ? C72 C73 C74 C69 2.3(10) . . . . ? C70 C69 C74 C73 -1.3(8) . . . . ? Pt1 C69 C74 C73 168.3(5) . . . . ? Cu1 C69 C74 C73 -104.9(6) . . . . ? C69 Pt1 C75 C76 84.0(5) . . . . ? N10 Pt1 C75 C76 -102.9(15) . . . . ? N13 Pt1 C75 C76 -86.4(5) . . . . ? Cu1 Pt1 C75 C76 134.5(5) . . . . ? C69 Pt1 C75 C80 -94.6(5) . . . . ? N10 Pt1 C75 C80 78.5(16) . . . . ? N13 Pt1 C75 C80 95.1(5) . . . . ? Cu1 Pt1 C75 C80 -44.1(5) . . . . ? C80 C75 C76 C77 -0.2(10) . . . . ? Pt1 C75 C76 C77 -178.9(6) . . . . ? C75 C76 C77 C78 -0.9(13) . . . . ? C76 C77 C78 C79 0.7(13) . . . . ? C77 C78 C79 C80 0.5(12) . . . . ? C76 C75 C80 C79 1.5(9) . . . . ? Pt1 C75 C80 C79 -179.9(5) . . . . ? C78 C79 C80 C75 -1.7(11) . . . . ? C83 O81 C82 C83 -61.1(17) . . . 3_565 ? C82 O81 C83 C82 58.0(15) . . . 3_565 ? C89 O84 C85 C86 -62.3(14) . . . . ? O84 C85 C86 O87 61.9(15) . . . . ? C85 C86 O87 C88 -60.3(14) . . . . ? C86 O87 C88 C89 60.0(11) . . . . ? C85 O84 C89 C88 64.0(14) . . . . ? O87 C88 C89 O84 -63.8(14) . . . . ? _diffrn_measured_fraction_theta_max .998 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full .998 _refine_diff_density_max 1.178 _refine_diff_density_min -1.021 _refine_diff_density_rms .131