Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name 'Qingshan Li' 'Da-Jun Cui' 'Xuebing leng' 'Hai-Bin Song' 'Fengbo Xu' 'Xianshun Zeng' 'Zheng-Zhi Zhang' _publ_contact_author_name 'Dr Qingshan Li' _publ_contact_author_address ; Nankai University State Key Laboratory of Elemento Tianjin 300071 CHINA ; _publ_contact_author_email QLI@NANKAI.EDU.CN _publ_section_title ; Heterobimetallic Pt(II)-M(I)(M = Cu, Ag) Eight-membered Macrocyclic Complexes with Large-bite P, N-Ligand Bridge ; data_complex_2 _database_code_CSD 197274 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H46 Cl2 N4 P2 Pt' _chemical_formula_weight 1030.84 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Fdd2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' _cell_length_a 19.399(10) _cell_length_b 41.78(2) _cell_length_c 10.915(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8847(8) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.548 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4128 _exptl_absorpt_coefficient_mu 3.405 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.6291 _exptl_absorpt_correction_T_max 0.8482 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8907 _diffrn_reflns_av_R_equivalents 0.0728 _diffrn_reflns_av_sigmaI/netI 0.0813 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_k_max 49 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_theta_max 25.03 _reflns_number_total 3599 _reflns_number_gt 2891 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0(10) _refine_ls_number_reflns 3599 _refine_ls_number_parameters 267 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0741 _refine_ls_R_factor_gt 0.0565 _refine_ls_wR_factor_ref 0.1466 _refine_ls_wR_factor_gt 0.1369 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.024 _refine_ls_shift/su_mean 0.002 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 0.7500 0.2500 0.11518(8) 0.0320(2) Uani 1 2 d S . . P1 P 0.79977(17) 0.21642(8) 0.2513(3) 0.0310(8) Uani 1 1 d . . . Cl1 Cl 0.6884(2) 0.27666(10) -0.0415(3) 0.0558(10) Uani 1 1 d . . . N1 N 0.7320(5) 0.1586(3) 0.1949(11) 0.038(3) Uani 1 1 d . . . N2 N 0.6457(6) 0.1278(3) 0.2769(12) 0.049(3) Uani 1 1 d . . . C1 C 0.7998(7) 0.1735(3) 0.1959(14) 0.038(3) Uani 1 1 d . . . H1A H 0.8186 0.1729 0.1135 0.045 Uiso 1 1 calc R . . H1B H 0.8301 0.1611 0.2481 0.045 Uiso 1 1 calc R . . C2 C 0.6892(8) 0.1656(3) 0.0889(13) 0.040(4) Uani 1 1 d . . . H2A H 0.7000 0.1870 0.0603 0.048 Uiso 1 1 calc R . . H2B H 0.6413 0.1656 0.1146 0.048 Uiso 1 1 calc R . . C3 C 0.6972(8) 0.1423(3) -0.0184(13) 0.042(3) Uani 1 1 d . . . C4 C 0.7338(7) 0.1150(4) -0.0087(16) 0.053(4) Uani 1 1 d . . . H4A H 0.7553 0.1101 0.0652 0.064 Uiso 1 1 calc R . . C5 C 0.7402(9) 0.0942(5) -0.1062(18) 0.067(5) Uani 1 1 d . . . H5A H 0.7668 0.0758 -0.0982 0.081 Uiso 1 1 calc R . . C6 C 0.7080(10) 0.1004(4) -0.2132(14) 0.057(4) Uani 1 1 d . . . H6A H 0.7110 0.0860 -0.2779 0.068 Uiso 1 1 calc R . . C7 C 0.6705(10) 0.1282(5) -0.2260(15) 0.074(6) Uani 1 1 d . . . H7A H 0.6488 0.1330 -0.2997 0.089 Uiso 1 1 calc R . . C8 C 0.6656(9) 0.1494(4) -0.1249(16) 0.062(4) Uani 1 1 d . . . H8A H 0.6404 0.1682 -0.1321 0.074 Uiso 1 1 calc R . . C9 C 0.7121(7) 0.1370(3) 0.2822(13) 0.036(3) Uani 1 1 d . . . C10 C 0.7565(7) 0.1238(4) 0.3712(14) 0.048(4) Uani 1 1 d . . . H10A H 0.8025 0.1301 0.3737 0.058 Uiso 1 1 calc R . . C11 C 0.7328(8) 0.1023(4) 0.4522(16) 0.056(4) Uani 1 1 d . . . H11A H 0.7622 0.0935 0.5105 0.067 Uiso 1 1 calc R . . C12 C 0.6629(9) 0.0931(4) 0.4481(15) 0.056(4) Uani 1 1 d . . . H12A H 0.6451 0.0782 0.5027 0.067 Uiso 1 1 calc R . . C13 C 0.6227(7) 0.1070(3) 0.3609(18) 0.055(4) Uani 1 1 d . . . H13A H 0.5762 0.1017 0.3596 0.066 Uiso 1 1 calc R . . C14 C 0.7543(7) 0.2129(3) 0.3963(11) 0.035(3) Uani 1 1 d . . . C15 C 0.7834(9) 0.2146(3) 0.5127(15) 0.053(4) Uani 1 1 d . . . H15A H 0.8305 0.2181 0.5210 0.063 Uiso 1 1 calc R . . C16 C 0.7413(15) 0.2108(5) 0.620(3) 0.090(7) Uani 1 1 d . . . H16A H 0.7601 0.2123 0.6986 0.108 Uiso 1 1 calc R . . C17 C 0.6724(12) 0.2049(5) 0.603(2) 0.083(6) Uani 1 1 d . . . H17A H 0.6446 0.2024 0.6720 0.099 Uiso 1 1 calc R . . C18 C 0.6431(9) 0.2024(4) 0.4929(18) 0.067(5) Uani 1 1 d . . . H18A H 0.5964 0.1978 0.4864 0.081 Uiso 1 1 calc R . . C19 C 0.6828(8) 0.2067(3) 0.3865(16) 0.051(4) Uani 1 1 d . . . H19A H 0.6622 0.2054 0.3097 0.062 Uiso 1 1 calc R . . C20 C 0.8896(7) 0.2236(3) 0.2825(12) 0.038(3) Uani 1 1 d . . . C21 C 0.9269(8) 0.2058(3) 0.3677(18) 0.056(4) Uani 1 1 d . . . H21A H 0.9056 0.1888 0.4072 0.067 Uiso 1 1 calc R . . C22 C 0.9950(10) 0.2129(5) 0.3949(19) 0.069(8) Uani 1 1 d . . . H22A H 1.0177 0.2018 0.4568 0.083 Uiso 1 1 calc R . . C23 C 1.0289(9) 0.2362(5) 0.3308(18) 0.070(6) Uani 1 1 d . . . H23A H 1.0751 0.2403 0.3471 0.084 Uiso 1 1 calc R . . C24 C 0.9951(8) 0.2538(4) 0.242(2) 0.065(5) Uani 1 1 d . . . H24A H 1.0182 0.2701 0.2010 0.078 Uiso 1 1 calc R . . C25 C 0.9247(8) 0.2471(3) 0.2125(15) 0.052(4) Uani 1 1 d . . . H25A H 0.9026 0.2578 0.1491 0.062 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 0.0349(3) 0.0381(3) 0.0228(3) 0.000 0.000 -0.0080(5) P1 0.0304(17) 0.0359(18) 0.0265(18) -0.0004(14) 0.0016(14) -0.0006(14) Cl1 0.067(3) 0.068(2) 0.0329(19) 0.0063(18) -0.0164(18) -0.004(2) N1 0.030(6) 0.043(6) 0.041(7) 0.000(5) -0.013(5) -0.008(5) N2 0.048(7) 0.048(7) 0.051(7) 0.009(6) -0.015(6) -0.017(6) C1 0.035(7) 0.040(8) 0.039(8) 0.000(7) 0.000(7) -0.005(6) C2 0.044(8) 0.043(8) 0.035(9) 0.000(7) -0.009(7) -0.003(6) C3 0.043(8) 0.049(8) 0.034(8) 0.005(6) -0.002(6) -0.016(7) C4 0.042(9) 0.074(11) 0.044(9) 0.003(8) -0.001(7) 0.013(8) C5 0.059(11) 0.075(12) 0.067(13) -0.009(10) 0.006(9) 0.014(9) C6 0.069(12) 0.078(12) 0.023(8) -0.004(8) 0.008(8) 0.000(10) C7 0.077(13) 0.117(16) 0.027(9) 0.000(10) 0.005(8) -0.001(12) C8 0.076(11) 0.068(10) 0.041(9) 0.001(9) -0.024(9) 0.014(8) C9 0.039(8) 0.030(7) 0.038(8) -0.009(6) -0.004(6) -0.009(6) C10 0.043(8) 0.056(9) 0.045(9) 0.004(7) 0.002(10) -0.002(6) C11 0.052(10) 0.075(12) 0.041(9) 0.008(8) -0.015(8) -0.005(8) C12 0.065(11) 0.055(9) 0.048(9) 0.005(8) 0.002(8) -0.012(8) C13 0.042(8) 0.061(9) 0.061(10) 0.000(10) -0.011(9) -0.018(7) C14 0.047(7) 0.036(7) 0.022(6) 0.009(5) 0.010(5) 0.008(6) C15 0.070(10) 0.042(8) 0.046(10) -0.022(7) 0.006(8) 0.024(8) C16 0.14(2) 0.092(13) 0.035(10) 0.046(14) 0.012(13) 0.020(16) C17 0.100(16) 0.098(14) 0.051(12) 0.016(12) 0.049(13) 0.022(12) C18 0.058(11) 0.075(12) 0.069(13) 0.021(10) 0.026(10) 0.003(9) C19 0.049(8) 0.044(8) 0.061(11) 0.001(7) 0.017(8) -0.004(7) C20 0.038(7) 0.041(7) 0.036(8) -0.001(6) 0.006(6) 0.002(6) C21 0.051(8) 0.051(8) 0.064(10) -0.011(10) -0.004(10) 0.002(7) C22 0.051(10) 0.077(10) 0.08(2) -0.027(10) -0.031(11) 0.009(11) C23 0.035(8) 0.089(12) 0.085(16) -0.017(11) -0.016(9) -0.019(9) C24 0.036(8) 0.066(11) 0.094(15) -0.004(10) 0.003(9) -0.013(8) C25 0.048(8) 0.054(9) 0.054(9) 0.003(8) -0.008(7) -0.012(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 P1 2.260(4) . ? Pt1 P1 2.260(4) 14_655 ? Pt1 Cl1 2.365(4) 14_655 ? Pt1 Cl1 2.365(4) . ? P1 C20 1.801(14) . ? P1 C14 1.818(12) . ? P1 C1 1.892(13) . ? N1 C9 1.367(17) . ? N1 C2 1.454(17) . ? N1 C1 1.458(17) . ? N2 C9 1.346(18) . ? N2 C13 1.34(2) . ? C2 C3 1.532(19) . ? C3 C4 1.35(2) . ? C3 C8 1.35(2) . ? C4 C5 1.38(2) . ? C5 C6 1.35(2) . ? C6 C7 1.38(2) . ? C7 C8 1.42(2) . ? C9 C10 1.41(2) . ? C10 C11 1.34(2) . ? C11 C12 1.41(2) . ? C12 C13 1.36(2) . ? C14 C15 1.39(2) . ? C14 C19 1.41(2) . ? C15 C16 1.44(3) . ? C16 C17 1.37(3) . ? C17 C18 1.33(3) . ? C18 C19 1.41(2) . ? C20 C21 1.39(2) . ? C20 C25 1.42(2) . ? C21 C22 1.39(2) . ? C22 C23 1.37(3) . ? C23 C24 1.38(3) . ? C24 C25 1.43(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Pt1 P1 97.78(18) . 14_655 ? P1 Pt1 Cl1 88.13(14) . 14_655 ? P1 Pt1 Cl1 169.61(13) 14_655 14_655 ? P1 Pt1 Cl1 169.61(13) . . ? P1 Pt1 Cl1 88.13(14) 14_655 . ? Cl1 Pt1 Cl1 87.4(2) 14_655 . ? C20 P1 C14 108.6(7) . . ? C20 P1 C1 102.6(6) . . ? C14 P1 C1 101.7(6) . . ? C20 P1 Pt1 115.7(5) . . ? C14 P1 Pt1 114.5(4) . . ? C1 P1 Pt1 112.2(5) . . ? C9 N1 C2 121.7(11) . . ? C9 N1 C1 122.2(11) . . ? C2 N1 C1 115.8(11) . . ? C9 N2 C13 118.3(13) . . ? N1 C1 P1 114.1(10) . . ? N1 C2 C3 115.0(12) . . ? C4 C3 C8 119.6(15) . . ? C4 C3 C2 122.1(14) . . ? C8 C3 C2 118.3(14) . . ? C3 C4 C5 121.3(16) . . ? C6 C5 C4 120.3(17) . . ? C5 C6 C7 119.6(17) . . ? C6 C7 C8 118.9(16) . . ? C3 C8 C7 120.2(15) . . ? N2 C9 N1 115.4(12) . . ? N2 C9 C10 120.2(13) . . ? N1 C9 C10 124.4(12) . . ? C11 C10 C9 120.4(13) . . ? C10 C11 C12 119.4(15) . . ? C13 C12 C11 117.3(15) . . ? N2 C13 C12 124.4(14) . . ? C15 C14 C19 118.4(13) . . ? C15 C14 P1 126.4(12) . . ? C19 C14 P1 115.1(11) . . ? C14 C15 C16 120.6(19) . . ? C17 C16 C15 117(3) . . ? C18 C17 C16 123(2) . . ? C17 C18 C19 120.2(18) . . ? C14 C19 C18 119.9(16) . . ? C21 C20 C25 118.7(14) . . ? C21 C20 P1 122.6(11) . . ? C25 C20 P1 118.6(11) . . ? C22 C21 C20 121.6(17) . . ? C23 C22 C21 120.0(19) . . ? C22 C23 C24 120.7(16) . . ? C23 C24 C25 120.4(16) . . ? C20 C25 C24 118.2(15) . . ? 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 P1 Pt1 P1 C20 -98.2(5) 14_655 . . . ? Cl1 Pt1 P1 C20 73.3(5) 14_655 . . . ? Cl1 Pt1 P1 C20 137.6(9) . . . . ? P1 Pt1 P1 C14 29.3(5) 14_655 . . . ? Cl1 Pt1 P1 C14 -159.3(5) 14_655 . . . ? Cl1 Pt1 P1 C14 -94.9(10) . . . . ? P1 Pt1 P1 C1 144.6(5) 14_655 . . . ? Cl1 Pt1 P1 C1 -44.0(5) 14_655 . . . ? Cl1 Pt1 P1 C1 20.4(10) . . . . ? C9 N1 C1 P1 -103.8(13) . . . . ? C2 N1 C1 P1 82.0(14) . . . . ? C20 P1 C1 N1 164.4(10) . . . . ? C14 P1 C1 N1 52.0(11) . . . . ? Pt1 P1 C1 N1 -70.8(11) . . . . ? C9 N1 C2 C3 -84.1(16) . . . . ? C1 N1 C2 C3 90.2(15) . . . . ? N1 C2 C3 C4 9(2) . . . . ? N1 C2 C3 C8 -172.1(14) . . . . ? C8 C3 C4 C5 1(2) . . . . ? C2 C3 C4 C5 179.6(15) . . . . ? C3 C4 C5 C6 -2(3) . . . . ? C4 C5 C6 C7 2(3) . . . . ? C5 C6 C7 C8 -1(3) . . . . ? C4 C3 C8 C7 0(3) . . . . ? C2 C3 C8 C7 -178.8(16) . . . . ? C6 C7 C8 C3 0(3) . . . . ? C13 N2 C9 N1 -179.1(13) . . . . ? C13 N2 C9 C10 3(2) . . . . ? C2 N1 C9 N2 -12.9(19) . . . . ? C1 N1 C9 N2 173.2(12) . . . . ? C2 N1 C9 C10 165.2(13) . . . . ? C1 N1 C9 C10 -9(2) . . . . ? N2 C9 C10 C11 -1(2) . . . . ? N1 C9 C10 C11 -178.7(15) . . . . ? C9 C10 C11 C12 0(3) . . . . ? C10 C11 C12 C13 0(3) . . . . ? C9 N2 C13 C12 -4(2) . . . . ? C11 C12 C13 N2 2(3) . . . . ? C20 P1 C14 C15 -1.8(14) . . . . ? C1 P1 C14 C15 106.0(13) . . . . ? Pt1 P1 C14 C15 -132.8(11) . . . . ? C20 P1 C14 C19 -179.0(10) . . . . ? C1 P1 C14 C19 -71.3(11) . . . . ? Pt1 P1 C14 C19 50.0(11) . . . . ? C19 C14 C15 C16 -2(2) . . . . ? P1 C14 C15 C16 -178.8(13) . . . . ? C14 C15 C16 C17 1(3) . . . . ? C15 C16 C17 C18 0(3) . . . . ? C16 C17 C18 C19 -2(3) . . . . ? C15 C14 C19 C18 0(2) . . . . ? P1 C14 C19 C18 177.7(11) . . . . ? C17 C18 C19 C14 1(2) . . . . ? C14 P1 C20 C21 47.1(14) . . . . ? C1 P1 C20 C21 -60.0(14) . . . . ? Pt1 P1 C20 C21 177.5(11) . . . . ? C14 P1 C20 C25 -136.7(11) . . . . ? C1 P1 C20 C25 116.2(12) . . . . ? Pt1 P1 C20 C25 -6.3(13) . . . . ? C25 C20 C21 C22 7(2) . . . . ? P1 C20 C21 C22 -176.5(13) . . . . ? C20 C21 C22 C23 -5(3) . . . . ? C21 C22 C23 C24 3(3) . . . . ? C22 C23 C24 C25 -2(3) . . . . ? C21 C20 C25 C24 -7(2) . . . . ? P1 C20 C25 C24 176.9(12) . . . . ? C23 C24 C25 C20 4(3) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.800 _refine_diff_density_min -2.515 _refine_diff_density_rms 0.154 #==END data_complex_3 _database_code_CSD 197275 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C66 H56 N4 P2 Pt' _chemical_formula_weight 1162.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 P2(1)/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 9.3607(9) _cell_length_b 10.6329(10) _cell_length_c 27.735(3) _cell_angle_alpha 90.00 _cell_angle_beta 95.618(2) _cell_angle_gamma 90.00 _cell_volume 2747.2(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.405 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1176 _exptl_absorpt_coefficient_mu 2.657 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.5029 _exptl_absorpt_correction_T_max 0.9739 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5835 _diffrn_reflns_av_R_equivalents 0.0369 _diffrn_reflns_av_sigmaI/netI 0.0452 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 25.39 _reflns_number_total 2664 _reflns_number_gt 2654 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2664 _refine_ls_number_parameters 359 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0255 _refine_ls_R_factor_gt 0.0242 _refine_ls_wR_factor_ref 0.0732 _refine_ls_wR_factor_gt 0.0555 _refine_ls_goodness_of_fit_ref 1.149 _refine_ls_restrained_S_all 1.149 _refine_ls_shift/su_max 0.756 _refine_ls_shift/su_mean 0.004 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.0000 0.0000 0.0000 0.02786(14) Uani 1 2 d S . . P1 P 0.08421(19) 0.14274(17) 0.05851(7) 0.0281(4) Uani 1 1 d . . . N1 N 0.1895(9) 0.0297(7) 0.1455(3) 0.045(3) Uani 1 1 d . . . N2 N 0.2741(12) 0.2206(10) 0.1760(3) 0.076(3) Uani 1 1 d . . . C1 C 0.2735(8) 0.1794(7) 0.0589(3) 0.0325(16) Uani 1 1 d . . . C2 C 0.3658(8) 0.0813(8) 0.0517(3) 0.043(2) Uani 1 1 d . . . H2A H 0.3292 0.0015 0.0445 0.044(17) Uiso 1 1 d R . . C3 C 0.5137(9) 0.1021(10) 0.0555(3) 0.052(2) Uani 1 1 d . . . H3A H 0.5757 0.0352 0.0517 0.07(3) Uiso 1 1 d R . . C4 C 0.5717(18) 0.2201(19) 0.0674(9) 0.060(5) Uani 1 1 d . . . H4A H 0.6703 0.2334 0.0695 0.09(4) Uiso 1 1 d R . . C5 C 0.4757(12) 0.3193(11) 0.0718(6) 0.070(3) Uani 1 1 d . . . H5A H 0.5128 0.3996 0.0778 0.09(4) Uiso 1 1 d R . . C6 C 0.3303(9) 0.2989(8) 0.0682(3) 0.048(2) Uani 1 1 d . . . H6A H 0.2691 0.3659 0.0727 0.03(2) Uiso 1 1 d R . . C7 C -0.0166(7) 0.2889(7) 0.0517(3) 0.0322(16) Uani 1 1 d . . . C8 C -0.0207(10) 0.3758(9) 0.0892(3) 0.050(2) Uani 1 1 d . . . H8A H 0.0321 0.3615 0.1189 0.10(4) Uiso 1 1 d R . . C9 C -0.1040(10) 0.485(4) 0.0822(5) 0.063(7) Uani 1 1 d . . . H9A H -0.1053 0.5425 0.1073 0.12(7) Uiso 1 1 d R . . C10 C -0.1812(10) 0.508(10) 0.0388(4) 0.057(7) Uani 1 1 d . . . H10A H -0.2376 0.5797 0.0346 0.07(3) Uiso 1 1 d R . . C11 C -0.1772(10) 0.4213(9) 0.0019(4) 0.058(3) Uani 1 1 d . . . H11A H -0.2298 0.4367 -0.0277 0.04(2) Uiso 1 1 d R . . C12 C -0.0969(9) 0.3129(8) 0.0078(3) 0.0424(19) Uani 1 1 d . . . H12A H -0.0946 0.2566 -0.0178 0.13(6) Uiso 1 1 d R . . C13 C 0.0666(8) 0.0956(8) 0.1232(3) 0.0378(18) Uani 1 1 d . . . H13A H 0.0496 0.1703 0.1418 0.10(4) Uiso 1 1 d R . . H13B H -0.0166 0.0415 0.1237 0.04(2) Uiso 1 1 d R . . C14 C 0.3006(11) 0.0990(13) 0.1701(4) 0.066(3) Uani 1 1 d . . . C15 C 0.4294(15) 0.037(6) 0.1875(5) 0.12(3) Uani 1 1 d . . . H15A H 0.4432 -0.0494 0.1844 0.04(6) Uiso 1 1 d R . . C16 C 0.534(2) 0.120(3) 0.2087(7) 0.155(11) Uani 1 1 d . . . H16A H 0.6222 0.0854 0.2201 0.22(10) Uiso 1 1 d R . . C17 C 0.511(3) 0.243(3) 0.2143(7) 0.164(14) Uani 1 1 d . . . H17A H 0.5833 0.2952 0.2286 0.16(7) Uiso 1 1 d R . . C18 C 0.381(2) 0.2900(19) 0.1980(5) 0.118(7) Uani 1 1 d . . . H18A H 0.3649 0.3755 0.2024 0.11(6) Uiso 1 1 d R . . C19 C 0.1990(13) -0.1018(11) 0.1371(4) 0.054(3) Uani 1 1 d . . . H19A H 0.2969 -0.1214 0.1311 0.06(3) Uiso 1 1 d R . . H19B H 0.1377 -0.1222 0.1079 0.04(3) Uiso 1 1 d R . . C20 C 0.1585(10) -0.1875(9) 0.1776(3) 0.049(2) Uani 1 1 d . . . C21 C 0.1317(11) -0.1405(11) 0.2218(4) 0.062(3) Uani 1 1 d . . . H21A H 0.1417 -0.0548 0.2279 0.09(4) Uiso 1 1 d R . . C22 C 0.0919(14) -0.2201(14) 0.2577(5) 0.083(4) Uani 1 1 d . . . H22A H 0.0738 -0.1871 0.2876 0.10(4) Uiso 1 1 d R . . C23 C 0.0776(14) -0.3456(14) 0.2493(5) 0.085(4) Uani 1 1 d . . . H23A H 0.0500 -0.3988 0.2733 0.13(5) Uiso 1 1 d R . . C24 C 0.1035(13) -0.3932(12) 0.2058(5) 0.080(4) Uani 1 1 d . . . H24A H 0.0955 -0.4792 0.2001 0.11(4) Uiso 1 1 d R . . C25 C 0.1444(11) -0.3145(10) 0.1702(4) 0.065(3) Uani 1 1 d . . . H25A H 0.1620 -0.3478 0.1403 0.06(3) Uiso 1 1 d R . . C26 C -0.1212(8) -0.0873(7) 0.0460(3) 0.0347(17) Uani 1 1 d . . . C27 C -0.1931(8) -0.1390(8) 0.0723(3) 0.0371(17) Uani 1 1 d . . . C28 C -0.2864(8) -0.2063(7) 0.1023(3) 0.0377(18) Uani 1 1 d . . . C29 C -0.421(3) -0.258(2) 0.0820(8) 0.065(6) Uani 1 1 d . . . H29A H -0.4514 -0.2434 0.0496 0.00(2) Uiso 1 1 d R . . C30 C -0.5020(12) -0.3241(12) 0.1120(5) 0.070(3) Uani 1 1 d . . . H30A H -0.5897 -0.3553 0.0984 0.09(4) Uiso 1 1 d R . . C31 C -0.4595(13) -0.3453(12) 0.1585(5) 0.079(4) Uani 1 1 d . . . H31A H -0.5174 -0.3923 0.1772 0.11(5) Uiso 1 1 d R . . C32 C -0.3312(12) -0.2992(13) 0.1792(4) 0.078(4) Uani 1 1 d . . . H32A H -0.3021 -0.3148 0.2116 0.11(5) Uiso 1 1 d R . . C33 C -0.2454(10) -0.2299(11) 0.1510(3) 0.057(2) Uani 1 1 d . . . H33A H -0.1591 -0.1976 0.1653 0.06(3) Uiso 1 1 d 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 0.0279(2) 0.0253(2) 0.03120(19) -0.0065(11) 0.00723(14) -0.0129(9) P1 0.0279(9) 0.0264(9) 0.0305(10) -0.0001(7) 0.0050(7) 0.0005(7) N1 0.058(4) 0.027(10) 0.048(4) 0.008(4) -0.008(3) -0.001(4) N2 0.094(8) 0.081(7) 0.052(5) -0.008(5) 0.002(5) -0.036(6) C1 0.030(4) 0.036(4) 0.031(4) 0.006(3) 0.002(3) -0.001(3) C2 0.037(4) 0.037(5) 0.055(5) 0.004(4) 0.010(4) 0.004(4) C3 0.031(4) 0.069(6) 0.057(6) 0.005(5) 0.005(4) 0.011(5) C4 0.018(5) 0.076(16) 0.085(12) 0.027(12) 0.008(6) 0.006(7) C5 0.044(6) 0.043(6) 0.123(12) -0.009(7) 0.016(7) -0.015(5) C6 0.037(4) 0.035(4) 0.070(6) 0.001(4) 0.006(4) 0.000(4) C7 0.023(3) 0.033(4) 0.042(4) -0.001(3) 0.008(3) -0.002(3) C8 0.058(5) 0.049(5) 0.043(5) -0.011(4) 0.003(4) 0.010(4) C9 0.070(6) 0.04(2) 0.075(6) -0.021(10) 0.016(5) 0.015(9) C10 0.050(4) 0.03(2) 0.087(6) 0.006(16) 0.007(4) 0.007(16) C11 0.054(5) 0.048(6) 0.070(7) 0.004(5) -0.005(5) 0.014(5) C12 0.046(5) 0.032(4) 0.049(5) -0.003(4) 0.000(4) 0.007(4) C13 0.040(5) 0.046(5) 0.027(4) 0.001(3) 0.004(3) -0.002(4) C14 0.059(6) 0.095(9) 0.043(6) 0.010(6) 0.005(5) -0.018(6) C15 0.067(9) 0.22(7) 0.074(12) 0.05(2) -0.006(6) -0.002(12) C16 0.064(10) 0.33(4) 0.067(11) 0.016(18) -0.016(8) -0.052(17) C17 0.124(18) 0.29(4) 0.069(11) -0.021(18) -0.010(11) -0.13(2) C18 0.140(15) 0.146(16) 0.066(9) -0.016(9) -0.003(9) -0.097(13) C19 0.063(7) 0.050(9) 0.052(7) 0.012(6) 0.013(5) 0.010(6) C20 0.038(5) 0.051(5) 0.058(6) 0.009(5) 0.000(4) 0.003(4) C21 0.071(7) 0.056(6) 0.060(6) 0.011(5) 0.012(5) 0.010(5) C22 0.094(9) 0.096(10) 0.064(8) 0.018(7) 0.028(7) 0.001(8) C23 0.086(9) 0.097(10) 0.070(8) 0.033(8) 0.007(7) -0.019(8) C24 0.076(8) 0.060(7) 0.103(10) 0.021(7) 0.003(7) -0.022(6) C25 0.060(6) 0.057(6) 0.078(8) -0.001(6) 0.006(5) -0.007(5) C26 0.035(4) 0.033(4) 0.035(4) -0.007(3) 0.000(3) 0.004(3) C27 0.032(4) 0.041(4) 0.040(4) -0.002(4) 0.008(3) -0.001(3) C28 0.033(4) 0.033(4) 0.050(5) -0.003(4) 0.018(4) -0.001(3) C29 0.088(12) 0.039(8) 0.074(13) 0.000(7) 0.033(10) -0.001(7) C30 0.050(6) 0.072(8) 0.091(9) -0.007(7) 0.025(7) -0.026(6) C31 0.079(8) 0.081(8) 0.086(9) 0.029(7) 0.047(7) -0.007(7) C32 0.065(7) 0.112(10) 0.062(7) 0.029(7) 0.029(6) -0.002(7) C33 0.042(5) 0.079(7) 0.051(6) 0.012(5) 0.009(4) -0.002(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 C26 2.015(8) . ? Pt1 C26 2.015(8) 3 ? Pt1 P1 2.3039(19) . ? Pt1 P1 2.3039(19) 3 ? P1 C1 1.813(7) . ? P1 C7 1.819(8) . ? P1 C13 1.885(7) . ? N1 C14 1.397(14) . ? N1 C19 1.422(16) . ? N1 C13 1.435(12) . ? N2 C14 1.329(16) . ? N2 C18 1.339(15) . ? C1 C2 1.382(11) . ? C1 C6 1.392(11) . ? C2 C3 1.396(12) . ? C2 H2A 0.9298 . ? C3 C4 1.39(2) . ? C3 H3A 0.9307 . ? C4 C5 1.40(2) . ? C4 H4A 0.9299 . ? C5 C6 1.373(13) . ? C5 H5A 0.9305 . ? C6 H6A 0.9298 . ? C7 C12 1.390(11) . ? C7 C8 1.395(11) . ? C8 C9 1.40(4) . ? C8 H8A 0.9302 . ? C9 C10 1.36(3) . ? C9 H9A 0.9295 . ? C10 C11 1.38(7) . ? C10 H10A 0.9300 . ? C11 C12 1.377(12) . ? C11 H11A 0.9298 . ? C12 H12A 0.9301 . ? C13 H13A 0.9693 . ? C13 H13B 0.9695 . ? C14 C15 1.42(3) . ? C15 C16 1.41(5) . ? C15 H15A 0.9299 . ? C16 C17 1.34(4) . ? C16 H16A 0.9305 . ? C17 C18 1.36(3) . ? C17 H17A 0.9300 . ? C18 H18A 0.9309 . ? C19 C20 1.523(14) . ? C19 H19A 0.9698 . ? C19 H19B 0.9697 . ? C20 C25 1.370(15) . ? C20 C21 1.371(14) . ? C21 C22 1.384(15) . ? C21 H21A 0.9299 . ? C22 C23 1.359(19) . ? C22 H22A 0.9311 . ? C23 C24 1.352(18) . ? C23 H23A 0.9292 . ? C24 C25 1.378(16) . ? C24 H24A 0.9298 . ? C25 H25A 0.9301 . ? C26 C27 1.176(10) . ? C27 C28 1.454(10) . ? C28 C33 1.389(13) . ? C28 C29 1.43(3) . ? C29 C30 1.38(2) . ? C29 H29A 0.9290 . ? C30 C31 1.333(18) . ? C30 H30A 0.9304 . ? C31 C32 1.369(18) . ? C31 H31A 0.9314 . ? C32 C33 1.386(13) . ? C32 H32A 0.9304 . ? C33 H33A 0.9309 . ? 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 C26 Pt1 C26 180.0(5) . 3 ? C26 Pt1 P1 91.9(2) . . ? C26 Pt1 P1 88.1(2) 3 . ? C26 Pt1 P1 88.1(2) . 3 ? C26 Pt1 P1 91.9(2) 3 3 ? P1 Pt1 P1 180.00(10) . 3 ? C1 P1 C7 108.3(3) . . ? C1 P1 C13 103.2(3) . . ? C7 P1 C13 103.5(4) . . ? C1 P1 Pt1 114.4(3) . . ? C7 P1 Pt1 110.6(3) . . ? C13 P1 Pt1 116.0(3) . . ? C14 N1 C19 122.9(10) . . ? C14 N1 C13 118.7(8) . . ? C19 N1 C13 118.0(10) . . ? C14 N2 C18 116.9(14) . . ? C2 C1 C6 118.9(7) . . ? C2 C1 P1 117.5(6) . . ? C6 C1 P1 123.6(6) . . ? C1 C2 C3 120.0(8) . . ? C1 C2 H2A 119.9 . . ? C3 C2 H2A 120.2 . . ? C4 C3 C2 121.4(10) . . ? C4 C3 H3A 118.8 . . ? C2 C3 H3A 119.7 . . ? C3 C4 C5 117.5(13) . . ? C3 C4 H4A 120.9 . . ? C5 C4 H4A 121.4 . . ? C6 C5 C4 121.0(11) . . ? C6 C5 H5A 120.5 . . ? C4 C5 H5A 118.4 . . ? C5 C6 C1 121.0(9) . . ? C5 C6 H6A 119.3 . . ? C1 C6 H6A 119.7 . . ? C12 C7 C8 118.7(7) . . ? C12 C7 P1 118.6(6) . . ? C8 C7 P1 122.7(6) . . ? C7 C8 C9 120.0(10) . . ? C7 C8 H8A 120.1 . . ? C9 C8 H8A 119.9 . . ? C10 C9 C8 121(4) . . ? C10 C9 H9A 119.7 . . ? C8 C9 H9A 119.5 . . ? C9 C10 C11 119(7) . . ? C9 C10 H10A 120.4 . . ? C11 C10 H10A 120.7 . . ? C12 C11 C10 122(3) . . ? C12 C11 H11A 119.2 . . ? C10 C11 H11A 119.2 . . ? C11 C12 C7 120.0(8) . . ? C11 C12 H12A 120.1 . . ? C7 C12 H12A 119.9 . . ? N1 C13 P1 113.5(6) . . ? N1 C13 H13A 109.7 . . ? P1 C13 H13A 108.9 . . ? N1 C13 H13B 108.4 . . ? P1 C13 H13B 108.5 . . ? H13A C13 H13B 107.7 . . ? N2 C14 N1 115.7(10) . . ? N2 C14 C15 125(2) . . ? N1 C14 C15 119(2) . . ? C16 C15 C14 112(4) . . ? C16 C15 H15A 124.1 . . ? C14 C15 H15A 123.4 . . ? C17 C16 C15 124(3) . . ? C17 C16 H16A 119.5 . . ? C15 C16 H16A 116.8 . . ? C16 C17 C18 117.9(19) . . ? C16 C17 H17A 121.0 . . ? C18 C17 H17A 121.1 . . ? N2 C18 C17 124(2) . . ? N2 C18 H18A 118.6 . . ? C17 C18 H18A 117.6 . . ? N1 C19 C20 116.3(10) . . ? N1 C19 H19A 108.3 . . ? C20 C19 H19A 107.8 . . ? N1 C19 H19B 108.4 . . ? C20 C19 H19B 108.2 . . ? H19A C19 H19B 107.5 . . ? C25 C20 C21 118.1(10) . . ? C25 C20 C19 120.4(10) . . ? C21 C20 C19 121.5(10) . . ? C20 C21 C22 120.4(11) . . ? C20 C21 H21A 119.7 . . ? C22 C21 H21A 119.9 . . ? C23 C22 C21 120.4(12) . . ? C23 C22 H22A 120.0 . . ? C21 C22 H22A 119.6 . . ? C24 C23 C22 119.9(11) . . ? C24 C23 H23A 119.8 . . ? C22 C23 H23A 120.3 . . ? C23 C24 C25 119.9(12) . . ? C23 C24 H24A 120.1 . . ? C25 C24 H24A 120.0 . . ? C20 C25 C24 121.4(12) . . ? C20 C25 H25A 119.1 . . ? C24 C25 H25A 119.5 . . ? C27 C26 Pt1 179.0(7) . . ? C26 C27 C28 176.7(9) . . ? C33 C28 C29 117.5(10) . . ? C33 C28 C27 121.4(8) . . ? C29 C28 C27 121.0(10) . . ? C30 C29 C28 118.2(17) . . ? C30 C29 H29A 122.0 . . ? C28 C29 H29A 119.7 . . ? C31 C30 C29 122.8(15) . . ? C31 C30 H30A 120.0 . . ? C29 C30 H30A 117.2 . . ? C30 C31 C32 120.7(10) . . ? C30 C31 H31A 119.7 . . ? C32 C31 H31A 119.6 . . ? C31 C32 C33 119.2(11) . . ? C31 C32 H32A 120.1 . . ? C33 C32 H32A 120.7 . . ? C32 C33 C28 121.5(10) . . ? C32 C33 H33A 118.7 . . ? C28 C33 H33A 119.7 . . ? 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 C26 Pt1 P1 C1 139.5(3) . . . . ? C26 Pt1 P1 C1 -40.5(3) 3 . . . ? P1 Pt1 P1 C1 174(13) 3 . . . ? C26 Pt1 P1 C7 -97.9(3) . . . . ? C26 Pt1 P1 C7 82.1(3) 3 . . . ? P1 Pt1 P1 C7 -64(12) 3 . . . ? C26 Pt1 P1 C13 19.5(4) . . . . ? C26 Pt1 P1 C13 -160.5(4) 3 . . . ? P1 Pt1 P1 C13 54(15) 3 . . . ? C7 P1 C1 C2 -164.4(6) . . . . ? C13 P1 C1 C2 86.3(7) . . . . ? Pt1 P1 C1 C2 -40.6(7) . . . . ? C7 P1 C1 C6 18.8(8) . . . . ? C13 P1 C1 C6 -90.5(8) . . . . ? Pt1 P1 C1 C6 142.5(7) . . . . ? C6 C1 C2 C3 2.1(12) . . . . ? P1 C1 C2 C3 -174.9(7) . . . . ? C1 C2 C3 C4 1.3(17) . . . . ? C2 C3 C4 C5 -5(3) . . . . ? C3 C4 C5 C6 5(3) . . . . ? C4 C5 C6 C1 -1(2) . . . . ? C2 C1 C6 C5 -2.0(14) . . . . ? P1 C1 C6 C5 174.8(9) . . . . ? C1 P1 C7 C12 108.1(6) . . . . ? C13 P1 C7 C12 -142.8(6) . . . . ? Pt1 P1 C7 C12 -17.9(7) . . . . ? C1 P1 C7 C8 -74.2(7) . . . . ? C13 P1 C7 C8 34.9(7) . . . . ? Pt1 P1 C7 C8 159.8(6) . . . . ? C12 C7 C8 C9 -0.2(16) . . . . ? P1 C7 C8 C9 -177.9(12) . . . . ? C7 C8 C9 C10 0(4) . . . . ? C8 C9 C10 C11 1(5) . . . . ? C9 C10 C11 C12 0(5) . . . . ? C10 C11 C12 C7 0(3) . . . . ? C8 C7 C12 C11 0.6(12) . . . . ? P1 C7 C12 C11 178.4(7) . . . . ? C14 N1 C13 P1 90.1(9) . . . . ? C19 N1 C13 P1 -83.3(11) . . . . ? C1 P1 C13 N1 -35.1(7) . . . . ? C7 P1 C13 N1 -147.9(6) . . . . ? Pt1 P1 C13 N1 90.8(6) . . . . ? C18 N2 C14 N1 -177.9(10) . . . . ? C18 N2 C14 C15 4(2) . . . . ? C19 N1 C14 N2 -178.5(11) . . . . ? C13 N1 C14 N2 8.4(14) . . . . ? C19 N1 C14 C15 0.2(19) . . . . ? C13 N1 C14 C15 -172.9(13) . . . . ? N2 C14 C15 C16 -5(2) . . . . ? N1 C14 C15 C16 176.3(13) . . . . ? C14 C15 C16 C17 4(3) . . . . ? C15 C16 C17 C18 -1(4) . . . . ? C14 N2 C18 C17 0(2) . . . . ? C16 C17 C18 N2 -1(3) . . . . ? C14 N1 C19 C20 85.6(14) . . . . ? C13 N1 C19 C20 -101.3(12) . . . . ? N1 C19 C20 C25 170.6(10) . . . . ? N1 C19 C20 C21 -7.8(16) . . . . ? C25 C20 C21 C22 0.1(16) . . . . ? C19 C20 C21 C22 178.5(11) . . . . ? C20 C21 C22 C23 -1(2) . . . . ? C21 C22 C23 C24 1(2) . . . . ? C22 C23 C24 C25 0(2) . . . . ? C21 C20 C25 C24 0.5(16) . . . . ? C19 C20 C25 C24 -178.0(10) . . . . ? C23 C24 C25 C20 -0.6(18) . . . . ? C26 Pt1 C26 C27 10(89) 3 . . . ? P1 Pt1 C26 C27 161(41) . . . . ? P1 Pt1 C26 C27 -19(41) 3 . . . ? Pt1 C26 C27 C28 4(53) . . . . ? C26 C27 C28 C33 157(14) . . . . ? C26 C27 C28 C29 -19(15) . . . . ? C33 C28 C29 C30 1(2) . . . . ? C27 C28 C29 C30 177.8(13) . . . . ? C28 C29 C30 C31 -2(3) . . . . ? C29 C30 C31 C32 1(2) . . . . ? C30 C31 C32 C33 0(2) . . . . ? C31 C32 C33 C28 -0.1(18) . . . . ? C29 C28 C33 C32 -0.6(18) . . . . ? C27 C28 C33 C32 -177.0(10) . . . . ? _diffrn_measured_fraction_theta_max 0.528 _diffrn_reflns_theta_full 25.39 _diffrn_measured_fraction_theta_full 0.528 _refine_diff_density_max 1.206 _refine_diff_density_min -0.847 _refine_diff_density_rms 0.121 #==END data_complex_4' _database_code_CSD 197276 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C66 H60 Cl2 Cu2 N4 O10 P2 Pt' _chemical_formula_weight 1524.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.585(4) _cell_length_b 12.007(4) _cell_length_c 13.292(5) _cell_angle_alpha 108.946(6) _cell_angle_beta 97.064(5) _cell_angle_gamma 98.108(6) _cell_volume 1555.9(9) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.627 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 764 _exptl_absorpt_coefficient_mu 3.119 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.5743 _exptl_absorpt_correction_T_max 0.8349 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4708 _diffrn_reflns_av_R_equivalents 0.0254 _diffrn_reflns_av_sigmaI/netI 0.0752 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 23.34 _reflns_number_total 4275 _reflns_number_gt 3621 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4275 _refine_ls_number_parameters 394 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0559 _refine_ls_R_factor_gt 0.0429 _refine_ls_wR_factor_ref 0.1068 _refine_ls_wR_factor_gt 0.0910 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.071 _refine_ls_shift/su_max 0.007 _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 Cu1 Cu 0.53711(9) 0.79184(9) 0.53247(8) 0.0427(3) Uani 1 1 d . . . Pt1 Pt 0.5000 0.5000 0.5000 0.02740(17) Uani 1 2 d S . . P1 P 0.49086(19) 0.59346(18) 0.67964(15) 0.0301(5) Uani 1 1 d . . . Cl1 Cl 0.7042(3) 0.9126(3) 0.2805(3) 0.0832(9) Uani 1 1 d . . . O1 O 0.8162(9) 0.9268(8) 0.3497(8) 0.137(4) Uani 1 1 d . . . O2 O 0.6796(10) 1.0264(8) 0.2840(7) 0.118(3) Uani 1 1 d . . . O3 O 0.7124(18) 0.8448(12) 0.1805(9) 0.239(9) Uani 1 1 d . . . O4 O 0.6052(12) 0.8601(13) 0.3143(18) 0.257(10) Uani 1 1 d . . . O5 O 0.5619(7) 0.9742(6) 0.5923(7) 0.085(2) Uani 1 1 d . . . N1 N 0.6326(6) 0.8285(6) 0.7891(5) 0.0382(17) Uani 1 1 d . . . N2 N 0.7016(6) 0.7884(6) 0.6246(5) 0.0422(18) Uani 1 1 d . . . C1 C 0.6603(10) 0.8789(7) 0.9077(6) 0.050(2) Uani 1 1 d . . . H1A H 0.7351 0.8510 0.9338 0.060 Uiso 1 1 calc R . . H1B H 0.5870 0.8487 0.9351 0.060 Uiso 1 1 calc R . . C2 C 0.6866(9) 1.0138(8) 0.9525(6) 0.045(2) Uani 1 1 d . . . C3 C 0.7886(11) 1.0756(9) 1.0352(8) 0.077(4) Uani 1 1 d . . . H3A H 0.8440 1.0338 1.0615 0.092 Uiso 1 1 calc R . . C4 C 0.8102(12) 1.1985(10) 1.0797(9) 0.079(4) Uani 1 1 d . . . H4A H 0.8806 1.2389 1.1351 0.095 Uiso 1 1 calc R . . C5 C 0.7318(11) 1.2602(9) 1.0445(8) 0.070(3) Uani 1 1 d . . . H5A H 0.7465 1.3433 1.0763 0.084 Uiso 1 1 calc R . . C6 C 0.6283(10) 1.2012(9) 0.9608(8) 0.062(3) Uani 1 1 d . . . H6A H 0.5735 1.2438 0.9350 0.075 Uiso 1 1 calc R . . C7 C 0.6079(9) 1.0783(8) 0.9166(8) 0.054(3) Uani 1 1 d . . . H7A H 0.5382 1.0381 0.8604 0.065 Uiso 1 1 calc R . . C8 C 0.7325(8) 0.8317(7) 0.7325(6) 0.036(2) Uani 1 1 d . . . C9 C 0.8623(9) 0.8745(8) 0.7845(8) 0.050(2) Uani 1 1 d . . . H9A H 0.8833 0.9090 0.8594 0.060 Uiso 1 1 calc R . . C10 C 0.9576(9) 0.8645(9) 0.7227(8) 0.056(3) Uani 1 1 d . . . H10A H 1.0442 0.8927 0.7560 0.068 Uiso 1 1 calc R . . C11 C 0.9269(9) 0.8140(9) 0.6142(8) 0.061(3) Uani 1 1 d . . . H11A H 0.9915 0.8040 0.5723 0.073 Uiso 1 1 calc R . . C12 C 0.7967(9) 0.7772(9) 0.5662(7) 0.056(3) Uani 1 1 d . . . H12A H 0.7749 0.7437 0.4912 0.067 Uiso 1 1 calc R . . C13 C 0.5023(7) 0.7615(7) 0.7381(6) 0.037(2) Uani 1 1 d . . . H13A H 0.4708 0.7894 0.6806 0.044 Uiso 1 1 calc R . . H13B H 0.4457 0.7787 0.7910 0.044 Uiso 1 1 calc R . . C14 C 0.6057(8) 0.5758(7) 0.7844(6) 0.037(2) Uani 1 1 d . . . C15 C 0.7339(8) 0.5747(7) 0.7702(7) 0.042(2) Uani 1 1 d . . . H15A H 0.7568 0.5697 0.7038 0.051 Uiso 1 1 calc R . . C16 C 0.8263(9) 0.5812(9) 0.8555(8) 0.060(3) Uani 1 1 d . . . H16A H 0.9117 0.5814 0.8455 0.072 Uiso 1 1 calc R . . C17 C 0.7976(10) 0.5870(9) 0.9519(8) 0.066(3) Uani 1 1 d . . . H17A H 0.8617 0.5901 1.0078 0.079 Uiso 1 1 calc R . . C18 C 0.6716(11) 0.5884(9) 0.9670(7) 0.065(3) Uani 1 1 d . . . H18A H 0.6505 0.5926 1.0338 0.078 Uiso 1 1 calc R . . C19 C 0.5761(9) 0.5837(8) 0.8846(7) 0.046(2) Uani 1 1 d . . . H19A H 0.4915 0.5857 0.8963 0.056 Uiso 1 1 calc R . . C20 C 0.3277(8) 0.5357(7) 0.6927(6) 0.036(2) Uani 1 1 d . . . C21 C 0.3007(9) 0.4340(8) 0.7213(7) 0.045(2) Uani 1 1 d . . . H21A H 0.3678 0.3979 0.7397 0.055 Uiso 1 1 calc R . . C22 C 0.1743(10) 0.3871(9) 0.7223(8) 0.060(3) Uani 1 1 d . . . H22A H 0.1569 0.3216 0.7446 0.073 Uiso 1 1 calc R . . C23 C 0.0759(10) 0.4356(9) 0.6911(8) 0.064(3) Uani 1 1 d . . . H23A H -0.0090 0.4019 0.6905 0.076 Uiso 1 1 calc R . . C24 C 0.0991(9) 0.5337(10) 0.6602(8) 0.061(3) Uani 1 1 d . . . H24A H 0.0303 0.5666 0.6396 0.073 Uiso 1 1 calc R . . C25 C 0.2262(8) 0.5847(8) 0.6596(7) 0.049(2) Uani 1 1 d . . . H25A H 0.2423 0.6504 0.6374 0.059 Uiso 1 1 calc R . . C26 C 0.4271(7) 0.6278(7) 0.4592(6) 0.034(2) Uani 1 1 d . . . C27 C 0.3724(7) 0.6994(7) 0.4297(6) 0.0330(19) Uani 1 1 d . . . C28 C 0.2782(7) 0.7523(7) 0.3792(7) 0.035(2) Uani 1 1 d . . . C29 C 0.2613(8) 0.7297(8) 0.2688(7) 0.048(2) Uani 1 1 d . . . H29A H 0.3121 0.6832 0.2270 0.058 Uiso 1 1 calc R . . C30 C 0.1686(9) 0.7767(9) 0.2208(8) 0.062(3) Uani 1 1 d . . . H30A H 0.1554 0.7598 0.1465 0.074 Uiso 1 1 calc R . . C31 C 0.0968(9) 0.8475(9) 0.2825(9) 0.061(3) Uani 1 1 d . . . H31A H 0.0347 0.8788 0.2501 0.073 Uiso 1 1 calc R . . C32 C 0.1152(8) 0.8723(8) 0.3904(9) 0.057(3) Uani 1 1 d . . . H32A H 0.0659 0.9212 0.4316 0.068 Uiso 1 1 calc R . . C33 C 0.2062(8) 0.8264(7) 0.4405(8) 0.050(2) Uani 1 1 d . . . H33A H 0.2189 0.8452 0.5151 0.060 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 Cu1 0.0364(6) 0.0378(6) 0.0485(7) 0.0145(6) -0.0011(5) -0.0014(5) Pt1 0.0283(3) 0.0237(3) 0.0261(3) 0.0026(2) 0.0068(2) 0.0050(2) P1 0.0304(11) 0.0299(12) 0.0262(11) 0.0042(10) 0.0072(9) 0.0057(10) Cl1 0.0672(19) 0.076(2) 0.087(2) 0.0043(18) -0.0042(17) 0.0270(17) O1 0.096(7) 0.117(8) 0.155(9) -0.001(7) -0.036(7) 0.045(6) O2 0.156(9) 0.089(6) 0.097(7) 0.013(5) -0.005(6) 0.054(6) O3 0.38(2) 0.203(13) 0.089(8) -0.042(9) -0.024(11) 0.190(15) O4 0.105(9) 0.186(14) 0.55(3) 0.203(19) 0.120(14) 0.016(9) O5 0.081(5) 0.042(4) 0.119(6) 0.025(4) -0.002(5) -0.004(4) N1 0.047(4) 0.028(4) 0.028(4) -0.001(3) 0.004(3) -0.002(3) N2 0.034(4) 0.046(4) 0.036(4) 0.004(4) 0.004(3) 0.004(3) C1 0.070(6) 0.041(5) 0.032(5) 0.007(4) 0.013(5) 0.001(5) C2 0.048(5) 0.044(6) 0.028(5) -0.002(4) 0.004(4) -0.002(5) C3 0.092(8) 0.056(7) 0.058(7) -0.002(6) -0.022(6) 0.019(6) C4 0.093(9) 0.056(7) 0.058(7) -0.006(6) -0.015(6) 0.004(7) C5 0.089(8) 0.044(6) 0.056(7) -0.014(6) 0.026(6) 0.008(6) C6 0.078(7) 0.051(7) 0.056(6) 0.008(6) 0.024(6) 0.023(6) C7 0.046(6) 0.046(6) 0.052(6) -0.003(5) 0.008(5) 0.002(5) C8 0.047(5) 0.030(5) 0.028(5) 0.009(4) 0.005(4) 0.005(4) C9 0.045(6) 0.044(6) 0.047(6) 0.009(5) -0.006(5) -0.006(5) C10 0.039(5) 0.065(7) 0.061(7) 0.025(6) -0.004(5) 0.002(5) C11 0.037(6) 0.078(8) 0.073(8) 0.032(6) 0.017(5) 0.007(5) C12 0.048(6) 0.069(7) 0.042(6) 0.008(5) 0.011(5) 0.009(5) C13 0.032(5) 0.037(5) 0.041(5) 0.011(4) 0.015(4) 0.004(4) C14 0.040(5) 0.031(5) 0.032(5) 0.003(4) 0.004(4) 0.006(4) C15 0.047(5) 0.037(5) 0.039(5) 0.007(4) 0.010(4) 0.010(4) C16 0.048(6) 0.065(7) 0.050(6) 0.006(5) -0.008(5) 0.011(5) C17 0.059(7) 0.081(8) 0.048(7) 0.017(6) -0.011(6) 0.017(6) C18 0.095(9) 0.068(7) 0.033(5) 0.017(5) 0.011(6) 0.021(6) C19 0.047(5) 0.058(6) 0.034(5) 0.014(5) 0.010(4) 0.012(5) C20 0.038(5) 0.039(5) 0.028(4) 0.003(4) 0.019(4) 0.007(4) C21 0.048(6) 0.040(5) 0.043(5) 0.008(4) 0.015(4) 0.002(4) C22 0.061(7) 0.047(6) 0.065(7) 0.009(5) 0.031(6) -0.009(6) C23 0.042(6) 0.051(7) 0.080(8) 0.002(6) 0.029(6) -0.014(5) C24 0.031(5) 0.070(7) 0.074(7) 0.010(6) 0.016(5) 0.014(5) C25 0.039(5) 0.053(6) 0.052(6) 0.010(5) 0.008(4) 0.014(5) C26 0.037(5) 0.024(4) 0.028(4) -0.003(4) 0.003(4) 0.002(4) C27 0.029(4) 0.037(5) 0.034(5) 0.015(4) 0.005(4) 0.001(4) C28 0.029(4) 0.034(5) 0.046(5) 0.021(4) 0.006(4) -0.001(4) C29 0.045(5) 0.058(6) 0.045(6) 0.019(5) 0.015(4) 0.015(5) C30 0.051(6) 0.090(8) 0.058(6) 0.045(6) 0.008(5) 0.016(6) C31 0.040(6) 0.067(7) 0.089(8) 0.048(7) 0.003(6) 0.012(5) C32 0.038(5) 0.054(6) 0.084(8) 0.026(6) 0.014(5) 0.020(5) C33 0.047(5) 0.040(5) 0.056(6) 0.003(5) 0.010(5) 0.015(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 Cu1 C26 2.003(7) . ? Cu1 C27 2.005(7) . ? Cu1 N2 2.016(6) . ? Cu1 O5 2.038(7) . ? Pt1 C26 2.003(8) 2_666 ? Pt1 C26 2.003(8) . ? Pt1 P1 2.306(2) . ? Pt1 P1 2.306(2) 2_666 ? P1 C20 1.818(8) . ? P1 C14 1.819(8) . ? P1 C13 1.892(8) . ? Cl1 O3 1.336(11) . ? Cl1 O4 1.346(13) . ? Cl1 O1 1.361(8) . ? Cl1 O2 1.413(8) . ? N1 C8 1.374(10) . ? N1 C13 1.453(9) . ? N1 C1 1.468(10) . ? N2 C8 1.336(10) . ? N2 C12 1.341(11) . ? C1 C2 1.504(12) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C7 1.359(12) . ? C2 C3 1.370(12) . ? C3 C4 1.372(14) . ? C3 H3A 0.9300 . ? C4 C5 1.326(14) . ? C4 H4A 0.9300 . ? C5 C6 1.382(13) . ? C5 H5A 0.9300 . ? C6 C7 1.373(13) . ? C6 H6A 0.9300 . ? C7 H7A 0.9300 . ? C8 C9 1.402(11) . ? C9 C10 1.372(13) . ? C9 H9A 0.9300 . ? C10 C11 1.348(13) . ? C10 H10A 0.9300 . ? C11 C12 1.389(12) . ? C11 H11A 0.9300 . ? C12 H12A 0.9300 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C19 1.382(11) . ? C14 C15 1.394(11) . ? C15 C16 1.377(11) . ? C15 H15A 0.9300 . ? C16 C17 1.335(13) . ? C16 H16A 0.9300 . ? C17 C18 1.374(14) . ? C17 H17A 0.9300 . ? C18 C19 1.377(12) . ? C18 H18A 0.9300 . ? C19 H19A 0.9300 . ? C20 C25 1.387(11) . ? C20 C21 1.396(12) . ? C21 C22 1.379(12) . ? C21 H21A 0.9300 . ? C22 C23 1.349(13) . ? C22 H22A 0.9300 . ? C23 C24 1.368(14) . ? C23 H23A 0.9300 . ? C24 C25 1.399(13) . ? C24 H24A 0.9300 . ? C25 H25A 0.9300 . ? C26 C27 1.238(10) . ? C27 C28 1.463(10) . ? C28 C33 1.382(11) . ? C28 C29 1.387(11) . ? C29 C30 1.387(12) . ? C29 H29A 0.9300 . ? C30 C31 1.362(14) . ? C30 H30A 0.9300 . ? C31 C32 1.349(13) . ? C31 H31A 0.9300 . ? C32 C33 1.381(12) . ? C32 H32A 0.9300 . ? C33 H33A 0.9300 . ? 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 C26 Cu1 C27 36.0(3) . . ? C26 Cu1 N2 111.9(3) . . ? C27 Cu1 N2 147.9(3) . . ? C26 Cu1 O5 152.3(3) . . ? C27 Cu1 O5 118.1(3) . . ? N2 Cu1 O5 93.7(3) . . ? C26 Pt1 C26 180.0(4) 2_666 . ? C26 Pt1 P1 88.4(2) 2_666 . ? C26 Pt1 P1 91.6(2) . . ? C26 Pt1 P1 91.6(2) 2_666 2_666 ? C26 Pt1 P1 88.4(2) . 2_666 ? P1 Pt1 P1 180.0 . 2_666 ? C20 P1 C14 108.5(4) . . ? C20 P1 C13 102.5(3) . . ? C14 P1 C13 99.0(3) . . ? C20 P1 Pt1 104.5(2) . . ? C14 P1 Pt1 119.9(3) . . ? C13 P1 Pt1 120.9(3) . . ? O3 Cl1 O4 110.1(11) . . ? O3 Cl1 O1 110.1(8) . . ? O4 Cl1 O1 108.7(10) . . ? O3 Cl1 O2 111.2(7) . . ? O4 Cl1 O2 107.1(8) . . ? O1 Cl1 O2 109.5(6) . . ? C8 N1 C13 122.7(6) . . ? C8 N1 C1 119.5(7) . . ? C13 N1 C1 117.2(7) . . ? C8 N2 C12 119.2(7) . . ? C8 N2 Cu1 127.3(6) . . ? C12 N2 Cu1 109.5(6) . . ? N1 C1 C2 113.7(7) . . ? N1 C1 H1A 108.8 . . ? C2 C1 H1A 108.8 . . ? N1 C1 H1B 108.8 . . ? C2 C1 H1B 108.8 . . ? H1A C1 H1B 107.7 . . ? C7 C2 C3 117.7(9) . . ? C7 C2 C1 121.8(8) . . ? C3 C2 C1 120.4(9) . . ? C2 C3 C4 120.9(10) . . ? C2 C3 H3A 119.6 . . ? C4 C3 H3A 119.6 . . ? C5 C4 C3 120.8(10) . . ? C5 C4 H4A 119.6 . . ? C3 C4 H4A 119.6 . . ? C4 C5 C6 120.1(10) . . ? C4 C5 H5A 119.9 . . ? C6 C5 H5A 119.9 . . ? C7 C6 C5 118.6(10) . . ? C7 C6 H6A 120.7 . . ? C5 C6 H6A 120.7 . . ? C2 C7 C6 121.9(9) . . ? C2 C7 H7A 119.0 . . ? C6 C7 H7A 119.0 . . ? N2 C8 N1 117.2(7) . . ? N2 C8 C9 120.7(8) . . ? N1 C8 C9 122.0(8) . . ? C10 C9 C8 118.7(9) . . ? C10 C9 H9A 120.6 . . ? C8 C9 H9A 120.6 . . ? C11 C10 C9 120.5(9) . . ? C11 C10 H10A 119.8 . . ? C9 C10 H10A 119.8 . . ? C10 C11 C12 118.6(10) . . ? C10 C11 H11A 120.7 . . ? C12 C11 H11A 120.7 . . ? N2 C12 C11 122.0(9) . . ? N2 C12 H12A 119.0 . . ? C11 C12 H12A 119.0 . . ? N1 C13 P1 114.1(5) . . ? N1 C13 H13A 108.7 . . ? P1 C13 H13A 108.7 . . ? N1 C13 H13B 108.7 . . ? P1 C13 H13B 108.7 . . ? H13A C13 H13B 107.6 . . ? C19 C14 C15 118.3(7) . . ? C19 C14 P1 122.0(6) . . ? C15 C14 P1 118.8(6) . . ? C16 C15 C14 119.4(8) . . ? C16 C15 H15A 120.3 . . ? C14 C15 H15A 120.3 . . ? C17 C16 C15 122.4(10) . . ? C17 C16 H16A 118.8 . . ? C15 C16 H16A 118.8 . . ? C16 C17 C18 118.8(9) . . ? C16 C17 H17A 120.6 . . ? C18 C17 H17A 120.6 . . ? C17 C18 C19 120.9(9) . . ? C17 C18 H18A 119.5 . . ? C19 C18 H18A 119.5 . . ? C18 C19 C14 120.1(9) . . ? C18 C19 H19A 119.9 . . ? C14 C19 H19A 119.9 . . ? C25 C20 C21 119.4(8) . . ? C25 C20 P1 118.6(7) . . ? C21 C20 P1 121.4(6) . . ? C22 C21 C20 119.9(9) . . ? C22 C21 H21A 120.0 . . ? C20 C21 H21A 120.0 . . ? C23 C22 C21 120.5(10) . . ? C23 C22 H22A 119.8 . . ? C21 C22 H22A 119.8 . . ? C22 C23 C24 120.9(9) . . ? C22 C23 H23A 119.5 . . ? C24 C23 H23A 119.5 . . ? C23 C24 C25 120.2(9) . . ? C23 C24 H24A 119.9 . . ? C25 C24 H24A 119.9 . . ? C20 C25 C24 119.0(9) . . ? C20 C25 H25A 120.5 . . ? C24 C25 H25A 120.5 . . ? C27 C26 Pt1 174.4(7) . . ? C27 C26 Cu1 72.1(5) . . ? Pt1 C26 Cu1 113.4(4) . . ? C26 C27 C28 163.1(8) . . ? C26 C27 Cu1 71.9(5) . . ? C28 C27 Cu1 124.9(6) . . ? C33 C28 C29 119.1(8) . . ? C33 C28 C27 120.7(8) . . ? C29 C28 C27 120.1(8) . . ? C28 C29 C30 119.8(9) . . ? C28 C29 H29A 120.1 . . ? C30 C29 H29A 120.1 . . ? C31 C30 C29 120.0(9) . . ? C31 C30 H30A 120.0 . . ? C29 C30 H30A 120.0 . . ? C32 C31 C30 120.4(9) . . ? C32 C31 H31A 119.8 . . ? C30 C31 H31A 119.8 . . ? C31 C32 C33 121.0(9) . . ? C31 C32 H32A 119.5 . . ? C33 C32 H32A 119.5 . . ? C32 C33 C28 119.5(9) . . ? C32 C33 H33A 120.2 . . ? C28 C33 H33A 120.2 . . ? 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 C26 Pt1 P1 C20 -93.1(4) 2_666 . . . ? C26 Pt1 P1 C20 86.9(4) . . . . ? P1 Pt1 P1 C20 -154(100) 2_666 . . . ? C26 Pt1 P1 C14 28.7(4) 2_666 . . . ? C26 Pt1 P1 C14 -151.3(4) . . . . ? P1 Pt1 P1 C14 -33(100) 2_666 . . . ? C26 Pt1 P1 C13 152.3(4) 2_666 . . . ? C26 Pt1 P1 C13 -27.7(4) . . . . ? P1 Pt1 P1 C13 91(100) 2_666 . . . ? C26 Cu1 N2 C8 -110.5(7) . . . . ? C27 Cu1 N2 C8 -112.8(8) . . . . ? O5 Cu1 N2 C8 58.8(8) . . . . ? C26 Cu1 N2 C12 92.1(6) . . . . ? C27 Cu1 N2 C12 89.8(8) . . . . ? O5 Cu1 N2 C12 -98.5(6) . . . . ? C8 N1 C1 C2 75.5(10) . . . . ? C13 N1 C1 C2 -113.4(8) . . . . ? N1 C1 C2 C7 48.0(12) . . . . ? N1 C1 C2 C3 -134.9(10) . . . . ? C7 C2 C3 C4 -0.1(16) . . . . ? C1 C2 C3 C4 -177.2(10) . . . . ? C2 C3 C4 C5 0.8(19) . . . . ? C3 C4 C5 C6 -1.2(19) . . . . ? C4 C5 C6 C7 0.9(16) . . . . ? C3 C2 C7 C6 -0.2(15) . . . . ? C1 C2 C7 C6 176.9(9) . . . . ? C5 C6 C7 C2 -0.2(15) . . . . ? C12 N2 C8 N1 -172.5(8) . . . . ? Cu1 N2 C8 N1 32.1(11) . . . . ? C12 N2 C8 C9 5.3(12) . . . . ? Cu1 N2 C8 C9 -150.1(7) . . . . ? C13 N1 C8 N2 11.6(11) . . . . ? C1 N1 C8 N2 -177.8(7) . . . . ? C13 N1 C8 C9 -166.2(8) . . . . ? C1 N1 C8 C9 4.4(12) . . . . ? N2 C8 C9 C10 -3.8(13) . . . . ? N1 C8 C9 C10 173.9(8) . . . . ? C8 C9 C10 C11 -0.3(14) . . . . ? C9 C10 C11 C12 2.7(15) . . . . ? C8 N2 C12 C11 -2.8(14) . . . . ? Cu1 N2 C12 C11 156.6(8) . . . . ? C10 C11 C12 N2 -1.2(16) . . . . ? C8 N1 C13 P1 64.5(9) . . . . ? C1 N1 C13 P1 -106.3(7) . . . . ? C20 P1 C13 N1 149.7(6) . . . . ? C14 P1 C13 N1 38.4(6) . . . . ? Pt1 P1 C13 N1 -94.6(6) . . . . ? C20 P1 C14 C19 -32.5(8) . . . . ? C13 P1 C14 C19 74.0(7) . . . . ? Pt1 P1 C14 C19 -152.3(6) . . . . ? C20 P1 C14 C15 158.6(6) . . . . ? C13 P1 C14 C15 -94.9(7) . . . . ? Pt1 P1 C14 C15 38.8(7) . . . . ? C19 C14 C15 C16 0.1(12) . . . . ? P1 C14 C15 C16 169.5(7) . . . . ? C14 C15 C16 C17 0.8(14) . . . . ? C15 C16 C17 C18 -0.9(16) . . . . ? C16 C17 C18 C19 0.1(16) . . . . ? C17 C18 C19 C14 0.9(15) . . . . ? C15 C14 C19 C18 -1.0(13) . . . . ? P1 C14 C19 C18 -169.9(7) . . . . ? C14 P1 C20 C25 151.1(6) . . . . ? C13 P1 C20 C25 47.1(7) . . . . ? Pt1 P1 C20 C25 -79.9(6) . . . . ? C14 P1 C20 C21 -37.5(7) . . . . ? C13 P1 C20 C21 -141.6(7) . . . . ? Pt1 P1 C20 C21 91.5(7) . . . . ? C25 C20 C21 C22 -3.6(12) . . . . ? P1 C20 C21 C22 -174.9(7) . . . . ? C20 C21 C22 C23 3.0(14) . . . . ? C21 C22 C23 C24 -1.5(15) . . . . ? C22 C23 C24 C25 0.6(16) . . . . ? C21 C20 C25 C24 2.7(12) . . . . ? P1 C20 C25 C24 174.3(7) . . . . ? C23 C24 C25 C20 -1.3(14) . . . . ? C26 Pt1 C26 C27 82(100) 2_666 . . . ? P1 Pt1 C26 C27 -110(7) . . . . ? P1 Pt1 C26 C27 70(7) 2_666 . . . ? C26 Pt1 C26 Cu1 -109(100) 2_666 . . . ? P1 Pt1 C26 Cu1 60.3(3) . . . . ? P1 Pt1 C26 Cu1 -119.7(3) 2_666 . . . ? N2 Cu1 C26 C27 -177.9(5) . . . . ? O5 Cu1 C26 C27 25.5(10) . . . . ? C27 Cu1 C26 Pt1 -179.0(8) . . . . ? N2 Cu1 C26 Pt1 3.1(5) . . . . ? O5 Cu1 C26 Pt1 -153.4(6) . . . . ? Pt1 C26 C27 C28 -5(9) . . . . ? Cu1 C26 C27 C28 -175(3) . . . . ? Pt1 C26 C27 Cu1 170(7) . . . . ? N2 Cu1 C27 C26 3.6(9) . . . . ? O5 Cu1 C27 C26 -166.9(5) . . . . ? C26 Cu1 C27 C28 178.2(10) . . . . ? N2 Cu1 C27 C28 -178.2(6) . . . . ? O5 Cu1 C27 C28 11.3(8) . . . . ? C26 C27 C28 C33 107(3) . . . . ? Cu1 C27 C28 C33 -67.5(10) . . . . ? C26 C27 C28 C29 -74(3) . . . . ? Cu1 C27 C28 C29 111.7(8) . . . . ? C33 C28 C29 C30 -3.1(13) . . . . ? C27 C28 C29 C30 177.7(8) . . . . ? C28 C29 C30 C31 1.8(14) . . . . ? C29 C30 C31 C32 0.0(15) . . . . ? C30 C31 C32 C33 -0.4(15) . . . . ? C31 C32 C33 C28 -1.0(14) . . . . ? C29 C28 C33 C32 2.7(13) . . . . ? C27 C28 C33 C32 -178.1(8) . . . . ? _diffrn_measured_fraction_theta_max 0.946 _diffrn_reflns_theta_full 23.34 _diffrn_measured_fraction_theta_full 0.946 _refine_diff_density_max 1.360 _refine_diff_density_min -1.336 _refine_diff_density_rms 0.180 #==END data_complex_4" _database_code_CSD 197277 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C71 H64 Cl4 Cu2 N6 O8 P2 Pt' _chemical_formula_weight 1655.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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 P2(1)/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 12.274(4) _cell_length_b 19.011(6) _cell_length_c 16.666(5) _cell_angle_alpha 90.00 _cell_angle_beta 92.685(5) _cell_angle_gamma 90.00 _cell_volume 3884(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1018 _cell_measurement_theta_min 3.21 _cell_measurement_theta_max 23.91 _exptl_crystal_description BLOCK _exptl_crystal_colour COLORLESS _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1660 _exptl_absorpt_coefficient_mu 2.571 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.801517 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22034 _diffrn_reflns_av_R_equivalents 0.0531 _diffrn_reflns_av_sigmaI/netI 0.0684 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 26.38 _reflns_number_total 7926 _reflns_number_gt 5405 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+15.6592P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7926 _refine_ls_number_parameters 427 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.1111 _refine_ls_R_factor_gt 0.0683 _refine_ls_wR_factor_ref 0.1885 _refine_ls_wR_factor_gt 0.1686 _refine_ls_goodness_of_fit_ref 1.153 _refine_ls_restrained_S_all 1.154 _refine_ls_shift/su_max 0.000 _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 0.0000 0.0000 0.5000 0.04168(16) Uani 1 2 d S . . Cu1 Cu -0.09526(9) -0.04060(7) 0.68965(7) 0.0526(3) Uani 1 1 d . . . P1 P -0.12330(17) -0.07269(13) 0.42985(13) 0.0444(5) Uani 1 1 d . . . N1 N -0.1196(7) -0.1646(5) 0.5616(5) 0.068(2) Uani 1 1 d . . . N2 N -0.0032(7) -0.1265(5) 0.6709(5) 0.064(2) Uani 1 1 d . . . C1 C -0.2203(8) -0.1542(7) 0.6054(7) 0.076(3) Uani 1 1 d . . . H1A H -0.2541 -0.1099 0.5895 0.091 Uiso 1 1 calc R . . H1B H -0.2027 -0.1524 0.6627 0.091 Uiso 1 1 calc R . . C2 C -0.2997(8) -0.2149(6) 0.5866(7) 0.064(3) Uani 1 1 d . . . C3 C -0.2738(12) -0.2801(8) 0.6056(11) 0.112(5) Uani 1 1 d . . . H3A H -0.2036 -0.2905 0.6256 0.134 Uiso 1 1 calc R . . C4 C -0.3517(17) -0.3348(9) 0.5961(13) 0.133(7) Uani 1 1 d . . . H4A H -0.3335 -0.3800 0.6133 0.160 Uiso 1 1 calc R . . C5 C -0.4504(17) -0.3225(13) 0.5629(12) 0.135(8) Uani 1 1 d . . . H5A H -0.4996 -0.3592 0.5538 0.163 Uiso 1 1 calc R . . C6 C -0.4785(13) -0.2549(12) 0.5423(10) 0.119(6) Uani 1 1 d . . . H6A H -0.5480 -0.2449 0.5207 0.143 Uiso 1 1 calc R . . C7 C -0.4010(10) -0.2009(8) 0.5541(8) 0.090(4) Uani 1 1 d . . . H7A H -0.4194 -0.1550 0.5395 0.108 Uiso 1 1 calc R . . C8 C -0.0167(8) -0.1638(5) 0.6026(6) 0.059(3) Uani 1 1 d . . . C9 C 0.0685(10) -0.2041(6) 0.5724(8) 0.075(3) Uani 1 1 d . . . H9A H 0.0611 -0.2281 0.5238 0.090 Uiso 1 1 calc R . . C10 C 0.1677(11) -0.2057(7) 0.6217(9) 0.089(4) Uani 1 1 d . . . H10A H 0.2274 -0.2302 0.6038 0.107 Uiso 1 1 calc R . . C11 C 0.1768(10) -0.1723(7) 0.6936(8) 0.080(4) Uani 1 1 d . . . H11A H 0.2402 -0.1752 0.7263 0.096 Uiso 1 1 calc R . . C12 C 0.0896(10) -0.1347(6) 0.7157(8) 0.082(4) Uani 1 1 d . . . H12A H 0.0943 -0.1129 0.7657 0.099 Uiso 1 1 calc R . . C13 C -0.1296(9) -0.1634(5) 0.4765(6) 0.062(3) Uani 1 1 d . . . H13A H -0.1985 -0.1850 0.4596 0.075 Uiso 1 1 calc R . . H13B H -0.0719 -0.1920 0.4556 0.075 Uiso 1 1 calc R . . C14 C -0.0920(7) -0.0947(5) 0.3272(5) 0.050(2) Uani 1 1 d . . . C15 C -0.0205(9) -0.1475(6) 0.3084(6) 0.071(3) Uani 1 1 d . . . H15A H 0.0063 -0.1773 0.3490 0.085 Uiso 1 1 calc R . . C16 C 0.0118(11) -0.1574(8) 0.2321(8) 0.091(4) Uani 1 1 d . . . H16A H 0.0603 -0.1934 0.2213 0.110 Uiso 1 1 calc R . . C17 C -0.0273(12) -0.1138(9) 0.1702(8) 0.096(5) Uani 1 1 d . . . H17A H -0.0048 -0.1203 0.1182 0.115 Uiso 1 1 calc R . . C18 C -0.0987(12) -0.0614(7) 0.1866(6) 0.080(4) Uani 1 1 d . . . H18A H -0.1258 -0.0325 0.1452 0.096 Uiso 1 1 calc R . . C19 C -0.1321(9) -0.0505(6) 0.2651(6) 0.065(3) Uani 1 1 d . . . H19A H -0.1804 -0.0144 0.2759 0.078 Uiso 1 1 calc R . . C20 C -0.2620(7) -0.0393(6) 0.4195(6) 0.055(2) Uani 1 1 d . . . C21 C -0.3452(9) -0.0820(7) 0.3896(8) 0.087(4) Uani 1 1 d . . . H21A H -0.3315 -0.1289 0.3779 0.104 Uiso 1 1 calc R . . C22 C -0.4479(10) -0.0551(9) 0.3772(10) 0.104(5) Uani 1 1 d . . . H22A H -0.5041 -0.0841 0.3576 0.125 Uiso 1 1 calc R . . C23 C -0.4687(10) 0.0131(10) 0.3931(11) 0.125(7) Uani 1 1 d . . . H23A H -0.5393 0.0303 0.3846 0.150 Uiso 1 1 calc R . . C24 C -0.3867(10) 0.0581(8) 0.4219(9) 0.102(5) Uani 1 1 d . . . H24A H -0.4007 0.1053 0.4318 0.123 Uiso 1 1 calc R . . C25 C -0.2828(9) 0.0298(7) 0.4352(7) 0.067(3) Uani 1 1 d . . . H25A H -0.2265 0.0585 0.4553 0.081 Uiso 1 1 calc R . . C26 C -0.1063(6) 0.0173(4) 0.5872(5) 0.041(2) Uani 1 1 d . . . C27 C -0.1709(7) 0.0422(5) 0.6353(5) 0.046(2) Uani 1 1 d . . . C28 C -0.2433(7) 0.0920(5) 0.6692(5) 0.046(2) Uani 1 1 d . . . C29 C -0.2869(9) 0.0821(7) 0.7442(7) 0.078(3) Uani 1 1 d . . . H29A H -0.2721 0.0404 0.7718 0.093 Uiso 1 1 calc R . . C30 C -0.3504(10) 0.1314(7) 0.7783(8) 0.083(4) Uani 1 1 d . . . H30A H -0.3747 0.1241 0.8297 0.100 Uiso 1 1 calc R . . C31 C -0.3777(10) 0.1901(7) 0.7386(8) 0.083(4) Uani 1 1 d . . . H31A H -0.4239 0.2225 0.7613 0.099 Uiso 1 1 calc R . . C32 C -0.3384(10) 0.2028(6) 0.6645(8) 0.082(4) Uani 1 1 d . . . H32A H -0.3564 0.2443 0.6374 0.098 Uiso 1 1 calc R . . C33 C -0.2698(8) 0.1525(6) 0.6293(7) 0.062(3) Uani 1 1 d . . . H33A H -0.2430 0.1608 0.5789 0.075 Uiso 1 1 calc R . . N3 N -0.1237(8) -0.0558(5) 0.8034(5) 0.075(3) Uani 1 1 d . . . C34 C -0.1363(11) -0.0654(8) 0.8691(7) 0.087(4) Uani 1 1 d . . . C35 C -0.1489(16) -0.0777(12) 0.9553(8) 0.154(8) Uani 1 1 d . . . H35A H -0.1215 -0.1236 0.9695 0.185 Uiso 1 1 calc R . . H35B H -0.2247 -0.0749 0.9668 0.185 Uiso 1 1 calc R . . H35C H -0.1088 -0.0427 0.9859 0.185 Uiso 1 1 calc R . . Cl1 Cl 0.1829(5) -0.3658(3) 0.4537(3) 0.1337(17) Uani 1 1 d D . . O1 O 0.1418(19) -0.4114(9) 0.5050(12) 0.352(17) Uani 1 1 d D . . O2 O 0.2212(13) -0.4003(9) 0.3888(8) 0.235(9) Uani 1 1 d D . . O3 O 0.2602(13) -0.3250(9) 0.4871(10) 0.255(10) Uani 1 1 d D . . O4 O 0.0974(12) -0.3232(10) 0.4234(11) 0.287(14) Uani 1 1 d D . . C36 C 0.5051(17) 0.0964(14) 0.1805(18) 0.25(3) Uani 0.50 1 d PD . . H36A H 0.5223 0.0770 0.2334 0.302 Uiso 0.50 1 calc PR . . H36B H 0.5693 0.1204 0.1626 0.302 Uiso 0.50 1 calc PR . . Cl2 Cl 0.468(2) 0.0277(11) 0.1124(14) 0.300 Uiso 0.50 1 d PD . . Cl3 Cl 0.395(2) 0.1568(11) 0.1852(14) 0.300 Uiso 0.50 1 d PD . . 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 0.0300(2) 0.0588(3) 0.0365(2) -0.0075(3) 0.00476(15) -0.0031(2) Cu1 0.0537(7) 0.0638(8) 0.0402(6) -0.0038(6) 0.0010(5) 0.0035(6) P1 0.0354(11) 0.0613(15) 0.0363(12) -0.0076(11) 0.0004(9) -0.0057(10) N1 0.050(5) 0.098(7) 0.056(5) 0.006(5) 0.001(4) -0.007(5) N2 0.081(6) 0.072(6) 0.039(5) 0.001(4) -0.005(4) 0.020(5) C1 0.050(6) 0.123(10) 0.056(7) 0.006(7) 0.014(5) 0.000(6) C2 0.054(6) 0.065(7) 0.074(7) -0.009(6) 0.009(5) -0.005(5) C3 0.086(10) 0.078(10) 0.171(17) 0.009(10) -0.002(10) -0.004(8) C4 0.124(15) 0.079(11) 0.20(2) 0.009(11) 0.008(14) -0.006(11) C5 0.116(15) 0.18(2) 0.115(15) -0.047(14) 0.044(12) -0.077(15) C6 0.086(11) 0.163(17) 0.107(13) 0.006(13) -0.016(9) -0.039(12) C7 0.067(8) 0.099(10) 0.104(10) 0.013(8) -0.010(7) -0.007(7) C8 0.058(6) 0.058(6) 0.060(6) 0.008(5) 0.000(5) 0.003(5) C9 0.076(8) 0.071(8) 0.078(8) 0.001(6) 0.011(6) 0.013(6) C10 0.071(8) 0.079(9) 0.118(12) 0.022(8) 0.011(8) 0.019(7) C11 0.074(8) 0.078(8) 0.085(9) 0.013(7) -0.022(7) 0.001(7) C12 0.071(8) 0.077(8) 0.095(9) 0.002(7) -0.037(7) 0.009(6) C13 0.065(6) 0.063(7) 0.059(6) -0.006(5) 0.007(5) -0.015(5) C14 0.049(5) 0.065(6) 0.035(5) -0.010(4) -0.001(4) -0.019(5) C15 0.070(7) 0.094(9) 0.048(6) -0.035(6) -0.005(5) 0.011(6) C16 0.076(8) 0.128(12) 0.070(9) -0.040(8) 0.006(7) 0.000(8) C17 0.109(11) 0.123(12) 0.057(8) -0.034(8) 0.025(7) -0.032(9) C18 0.114(10) 0.087(9) 0.040(6) 0.000(6) -0.002(6) -0.017(8) C19 0.068(7) 0.079(8) 0.047(6) -0.009(5) -0.004(5) -0.002(6) C20 0.031(4) 0.076(7) 0.057(6) -0.016(5) 0.000(4) -0.002(5) C21 0.047(6) 0.107(10) 0.105(10) -0.017(8) -0.018(6) -0.008(6) C22 0.046(7) 0.127(13) 0.137(13) -0.013(11) -0.023(7) -0.007(8) C23 0.038(6) 0.18(2) 0.155(16) -0.031(13) -0.022(8) 0.020(9) C24 0.064(8) 0.117(12) 0.125(12) -0.035(9) -0.012(8) 0.030(8) C25 0.047(6) 0.082(7) 0.073(7) -0.012(6) -0.005(5) -0.002(6) C26 0.034(4) 0.052(6) 0.037(4) 0.001(4) 0.000(3) -0.003(3) C27 0.036(4) 0.069(6) 0.033(4) -0.003(4) 0.004(3) -0.009(4) C28 0.034(4) 0.058(6) 0.045(5) -0.009(4) 0.005(4) 0.004(4) C29 0.073(7) 0.098(9) 0.065(7) -0.002(6) 0.025(6) 0.023(7) C30 0.084(9) 0.090(9) 0.078(8) 0.001(7) 0.037(7) 0.021(7) C31 0.079(8) 0.090(10) 0.081(9) -0.042(8) 0.022(7) -0.003(7) C32 0.079(8) 0.060(7) 0.104(10) -0.010(7) -0.012(7) 0.015(6) C33 0.059(6) 0.067(7) 0.062(7) -0.010(5) 0.012(5) 0.004(5) N3 0.078(6) 0.098(8) 0.049(5) 0.001(5) 0.008(4) 0.004(5) C34 0.106(10) 0.119(11) 0.037(6) 0.003(6) -0.002(6) 0.028(8) C35 0.166(17) 0.25(2) 0.049(8) 0.019(11) 0.016(9) 0.029(16) Cl1 0.134(4) 0.155(4) 0.114(4) -0.034(3) 0.028(3) -0.055(4) O1 0.39(3) 0.24(2) 0.45(4) 0.16(3) 0.21(3) -0.03(2) O2 0.226(18) 0.32(2) 0.158(14) -0.112(15) -0.015(13) 0.067(17) O3 0.25(2) 0.27(2) 0.24(2) -0.086(17) -0.053(16) -0.096(18) O4 0.146(15) 0.43(4) 0.29(3) -0.19(3) -0.041(16) 0.032(19) C36 0.37(8) 0.23(5) 0.16(4) 0.03(4) 0.07(5) -0.21(6) _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 C26 2.024(8) . ? Pt1 C26 2.024(8) 3_556 ? Pt1 P1 2.324(2) . ? Pt1 P1 2.324(2) 3_556 ? Cu1 N3 1.965(9) . ? Cu1 N2 2.019(9) . ? Cu1 C27 2.021(10) . ? Cu1 C26 2.031(8) . ? P1 C20 1.817(9) . ? P1 C14 1.820(9) . ? P1 C13 1.895(11) . ? N1 C8 1.407(12) . ? N1 C13 1.418(12) . ? N1 C1 1.479(13) . ? N2 C12 1.341(13) . ? N2 C8 1.345(12) . ? C1 C2 1.533(16) . ? C2 C3 1.316(17) . ? C2 C7 1.360(15) . ? C3 C4 1.42(2) . ? C4 C5 1.33(2) . ? C5 C6 1.37(3) . ? C6 C7 1.41(2) . ? C8 C9 1.408(14) . ? C9 C10 1.437(17) . ? C10 C11 1.355(18) . ? C11 C12 1.354(17) . ? C14 C15 1.379(14) . ? C14 C19 1.404(14) . ? C15 C16 1.364(15) . ? C16 C17 1.391(19) . ? C17 C18 1.363(18) . ? C18 C19 1.405(15) . ? C20 C25 1.366(15) . ? C20 C21 1.380(14) . ? C21 C22 1.367(17) . ? C22 C23 1.35(2) . ? C23 C24 1.389(19) . ? C24 C25 1.392(15) . ? C26 C27 1.248(11) . ? C27 C28 1.433(12) . ? C28 C33 1.360(14) . ? C28 C29 1.395(13) . ? C29 C30 1.360(15) . ? C30 C31 1.332(17) . ? C31 C32 1.368(17) . ? C32 C33 1.420(15) . ? N3 C34 1.128(13) . ? C34 C35 1.471(17) . ? Cl1 O3 1.328(11) . ? Cl1 O1 1.334(12) . ? Cl1 O2 1.366(11) . ? Cl1 O4 1.401(13) . ? C36 Cl3 1.776(5) . ? C36 Cl2 1.776(5) . ? 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 C26 Pt1 C26 180.000(1) . 3_556 ? C26 Pt1 P1 91.8(2) . . ? C26 Pt1 P1 88.2(2) 3_556 . ? C26 Pt1 P1 88.2(2) . 3_556 ? C26 Pt1 P1 91.8(2) 3_556 3_556 ? P1 Pt1 P1 180.00(13) . 3_556 ? N3 Cu1 N2 99.0(4) . . ? N3 Cu1 C27 116.6(4) . . ? N2 Cu1 C27 144.1(3) . . ? N3 Cu1 C26 152.0(4) . . ? N2 Cu1 C26 108.9(3) . . ? C27 Cu1 C26 35.9(3) . . ? C20 P1 C14 103.2(4) . . ? C20 P1 C13 107.5(5) . . ? C14 P1 C13 101.0(5) . . ? C20 P1 Pt1 115.1(3) . . ? C14 P1 Pt1 116.7(3) . . ? C13 P1 Pt1 111.9(3) . . ? C8 N1 C13 121.3(9) . . ? C8 N1 C1 120.7(9) . . ? C13 N1 C1 117.1(9) . . ? C12 N2 C8 118.6(10) . . ? C12 N2 Cu1 118.3(8) . . ? C8 N2 Cu1 120.7(7) . . ? N1 C1 C2 109.6(10) . . ? C3 C2 C7 119.1(12) . . ? C3 C2 C1 121.1(11) . . ? C7 C2 C1 119.7(11) . . ? C2 C3 C4 120.7(15) . . ? C5 C4 C3 121.0(18) . . ? C4 C5 C6 118.9(17) . . ? C5 C6 C7 119.3(16) . . ? C2 C7 C6 120.9(14) . . ? N2 C8 N1 119.2(9) . . ? N2 C8 C9 121.7(10) . . ? N1 C8 C9 119.0(10) . . ? C8 C9 C10 115.5(12) . . ? C11 C10 C9 121.9(12) . . ? C12 C11 C10 117.1(12) . . ? N2 C12 C11 124.8(12) . . ? N1 C13 P1 114.9(7) . . ? C15 C14 C19 118.3(9) . . ? C15 C14 P1 123.1(8) . . ? C19 C14 P1 118.2(8) . . ? C16 C15 C14 121.9(12) . . ? C15 C16 C17 120.3(13) . . ? C18 C17 C16 119.3(12) . . ? C17 C18 C19 120.9(12) . . ? C14 C19 C18 119.4(11) . . ? C25 C20 C21 119.6(10) . . ? C25 C20 P1 120.0(7) . . ? C21 C20 P1 120.2(9) . . ? C22 C21 C20 119.8(13) . . ? C23 C22 C21 120.7(13) . . ? C22 C23 C24 121.2(12) . . ? C23 C24 C25 117.5(13) . . ? C20 C25 C24 121.2(11) . . ? C27 C26 Pt1 166.7(8) . . ? C27 C26 Cu1 71.6(6) . . ? Pt1 C26 Cu1 119.7(4) . . ? C26 C27 C28 158.4(10) . . ? C26 C27 Cu1 72.5(6) . . ? C28 C27 Cu1 128.2(6) . . ? C33 C28 C29 117.3(9) . . ? C33 C28 C27 120.2(9) . . ? C29 C28 C27 122.5(9) . . ? C30 C29 C28 122.3(12) . . ? C31 C30 C29 120.3(12) . . ? C30 C31 C32 120.4(12) . . ? C31 C32 C33 119.6(12) . . ? C28 C33 C32 120.1(11) . . ? C34 N3 Cu1 177.5(11) . . ? N3 C34 C35 178.2(16) . . ? O3 Cl1 O1 113.3(10) . . ? O3 Cl1 O2 110.3(9) . . ? O1 Cl1 O2 110.5(9) . . ? O3 Cl1 O4 108.7(9) . . ? O1 Cl1 O4 107.9(9) . . ? O2 Cl1 O4 105.8(8) . . ? Cl3 C36 Cl2 109.3(4) . . ? 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 C26 Pt1 P1 C20 45.6(4) . . . . ? C26 Pt1 P1 C20 -134.4(4) 3_556 . . . ? P1 Pt1 P1 C20 134(100) 3_556 . . . ? C26 Pt1 P1 C14 166.8(4) . . . . ? C26 Pt1 P1 C14 -13.2(4) 3_556 . . . ? P1 Pt1 P1 C14 -105(100) 3_556 . . . ? C26 Pt1 P1 C13 -77.6(4) . . . . ? C26 Pt1 P1 C13 102.4(4) 3_556 . . . ? P1 Pt1 P1 C13 11(100) 3_556 . . . ? N3 Cu1 N2 C12 -59.3(10) . . . . ? C27 Cu1 N2 C12 127.8(9) . . . . ? C26 Cu1 N2 C12 118.6(9) . . . . ? N3 Cu1 N2 C8 138.8(8) . . . . ? C27 Cu1 N2 C8 -34.2(12) . . . . ? C26 Cu1 N2 C8 -43.3(9) . . . . ? C8 N1 C1 C2 -126.6(11) . . . . ? C13 N1 C1 C2 63.7(13) . . . . ? N1 C1 C2 C3 62.0(16) . . . . ? N1 C1 C2 C7 -122.0(12) . . . . ? C7 C2 C3 C4 -3(2) . . . . ? C1 C2 C3 C4 173.1(15) . . . . ? C2 C3 C4 C5 4(3) . . . . ? C3 C4 C5 C6 -4(3) . . . . ? C4 C5 C6 C7 2(3) . . . . ? C3 C2 C7 C6 1(2) . . . . ? C1 C2 C7 C6 -174.8(13) . . . . ? C5 C6 C7 C2 -1(3) . . . . ? C12 N2 C8 N1 169.9(10) . . . . ? Cu1 N2 C8 N1 -28.2(13) . . . . ? C12 N2 C8 C9 -7.8(16) . . . . ? Cu1 N2 C8 C9 154.1(8) . . . . ? C13 N1 C8 N2 141.9(10) . . . . ? C1 N1 C8 N2 -27.4(15) . . . . ? C13 N1 C8 C9 -40.4(15) . . . . ? C1 N1 C8 C9 150.4(11) . . . . ? N2 C8 C9 C10 3.3(16) . . . . ? N1 C8 C9 C10 -174.4(10) . . . . ? C8 C9 C10 C11 2.1(18) . . . . ? C9 C10 C11 C12 -3(2) . . . . ? C8 N2 C12 C11 7.3(19) . . . . ? Cu1 N2 C12 C11 -155.0(11) . . . . ? C10 C11 C12 N2 -2(2) . . . . ? C8 N1 C13 P1 -83.9(12) . . . . ? C1 N1 C13 P1 85.7(11) . . . . ? C20 P1 C13 N1 -90.8(8) . . . . ? C14 P1 C13 N1 161.4(8) . . . . ? Pt1 P1 C13 N1 36.6(9) . . . . ? C20 P1 C14 C15 -150.6(9) . . . . ? C13 P1 C14 C15 -39.5(9) . . . . ? Pt1 P1 C14 C15 82.0(9) . . . . ? C20 P1 C14 C19 37.3(9) . . . . ? C13 P1 C14 C19 148.4(8) . . . . ? Pt1 P1 C14 C19 -90.0(8) . . . . ? C19 C14 C15 C16 0.3(16) . . . . ? P1 C14 C15 C16 -171.8(9) . . . . ? C14 C15 C16 C17 -0.1(19) . . . . ? C15 C16 C17 C18 0(2) . . . . ? C16 C17 C18 C19 1(2) . . . . ? C15 C14 C19 C18 0.1(15) . . . . ? P1 C14 C19 C18 172.5(8) . . . . ? C17 C18 C19 C14 -0.6(17) . . . . ? C14 P1 C20 C25 -113.6(9) . . . . ? C13 P1 C20 C25 140.2(9) . . . . ? Pt1 P1 C20 C25 14.7(10) . . . . ? C14 P1 C20 C21 61.3(10) . . . . ? C13 P1 C20 C21 -44.9(11) . . . . ? Pt1 P1 C20 C21 -170.5(9) . . . . ? C25 C20 C21 C22 -1.0(19) . . . . ? P1 C20 C21 C22 -175.9(11) . . . . ? C20 C21 C22 C23 1(2) . . . . ? C21 C22 C23 C24 0(3) . . . . ? C22 C23 C24 C25 -1(3) . . . . ? C21 C20 C25 C24 0.1(18) . . . . ? P1 C20 C25 C24 175.0(11) . . . . ? C23 C24 C25 C20 1(2) . . . . ? C26 Pt1 C26 C27 140(100) 3_556 . . . ? P1 Pt1 C26 C27 -116(3) . . . . ? P1 Pt1 C26 C27 64(3) 3_556 . . . ? C26 Pt1 C26 Cu1 -7(100) 3_556 . . . ? P1 Pt1 C26 Cu1 96.7(4) . . . . ? P1 Pt1 C26 Cu1 -83.3(4) 3_556 . . . ? N3 Cu1 C26 C27 -13.5(10) . . . . ? N2 Cu1 C26 C27 170.9(6) . . . . ? N3 Cu1 C26 Pt1 158.9(6) . . . . ? N2 Cu1 C26 Pt1 -16.7(5) . . . . ? C27 Cu1 C26 Pt1 172.5(8) . . . . ? Pt1 C26 C27 C28 14(5) . . . . ? Cu1 C26 C27 C28 165(2) . . . . ? Pt1 C26 C27 Cu1 -150(3) . . . . ? N3 Cu1 C27 C26 172.9(5) . . . . ? N2 Cu1 C27 C26 -14.8(9) . . . . ? N3 Cu1 C27 C28 0.1(9) . . . . ? N2 Cu1 C27 C28 172.3(7) . . . . ? C26 Cu1 C27 C28 -172.9(11) . . . . ? C26 C27 C28 C33 5(3) . . . . ? Cu1 C27 C28 C33 166.7(7) . . . . ? C26 C27 C28 C29 -173(2) . . . . ? Cu1 C27 C28 C29 -11.4(14) . . . . ? C33 C28 C29 C30 -2.3(17) . . . . ? C27 C28 C29 C30 175.9(11) . . . . ? C28 C29 C30 C31 4(2) . . . . ? C29 C30 C31 C32 -3(2) . . . . ? C30 C31 C32 C33 1.3(19) . . . . ? C29 C28 C33 C32 0.6(15) . . . . ? C27 C28 C33 C32 -177.7(9) . . . . ? C31 C32 C33 C28 -0.2(17) . . . . ? N2 Cu1 N3 C34 37(27) . . . . ? C27 Cu1 N3 C34 -147(27) . . . . ? C26 Cu1 N3 C34 -138(27) . . . . ? Cu1 N3 C34 C35 26(74) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.38 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.404 _refine_diff_density_min -0.787 _refine_diff_density_rms 0.132