# 1. SUBMISSION DETAILS _publ_contact_autor ; 'Prof. Dr. W. Kaim' 'Institut fuer Anorganische Chemie' 'Universitaet Stuttgart' 'Pfaffenwaldring 55' 'D-70550 Stuttgart' 'Germany' ; _publ_contact_author_phone '049 711 685-4240' _publ_contact_author_fax '049 711 685-4165' _publ_contact_author_email 'kaim@iac.uni-stuttgart.de' _publ_requested_journal 'Inorg. Chem.' _publ_requested_coeditor_name 'Akbey Dogan, Biprajit Sarkar,Axel Klein,Falk Lissner, Thomas Schleid, Jan Fiedle, Stanislav Zalis, Vimal K. Jain' _publ_contact_letter #=================================================================================== # 2. TITLE AND AUTHOR LIST _publ_section_title 'The Complex Reduction Chemistry of (abpy)ptCl2, abpy = 2,2´-Azobispyridine: Formation of Cyclic [(mü, hapto2:hapto1-abpyPtCl]22+ with a New Coordination Mode for abpy, and a Near -Infrared Ligand-to Ligand Intervalence Charge Transfer Absorption of the One-electron reduced State loop_ _publ_author_name _publ_author_address 'Dogan, Akbey' 'Institut f\"ur Anorganische Chemie' 'Universit\"at Stuttgart' 'Pfaffenwaldring 55' 'D-70550 Stuttgart' 'Germany' 'Biprajit sarkar' 'Institut f\"ur Anorganische Chemie' 'Universit\"at Stuttgart' 'Pfaffenwaldring 55' 'D-70550 Stuttgart' 'Germany' 'Axel Klein' 'Institut f\"ur Anorganische Chemie' 'Universit\"at Stuttgart' 'Pfaffenwaldring 55' 'D-70550 Stuttgart' 'Germany' 'Schleid, Thomas' 'Institut f\"ur Anorganische Chemie' 'Universit\"at Stuttgart' 'Pfaffenwaldring 55' 'D-70550 Stuttgart' 'Germany' 'Falk Lissner' 'Institut f\"ur Anorganische Chemie' 'Universit\"at Stuttgart' 'Pfaffenwaldring 55' 'D-70550 Stuttgart' 'Germany' 'Fiedler, Jan' 'J. Heyrovsky Institute of Physical Chemistry' 'Academy of Sciences of the Czech Republic' 'Dolejskova 3' 'CZ-18223 Prague' 'Czech Republic' 'Stanislav Zalis' 'J. Heyrovsky Institute of Physical Chemistry' 'Academy of Sciences of the Czech Republic' 'Dolejskova 3' 'CZ-18223 Prague' 'Czech Republic' 'Vimal K. Jain' 'Chemistry Division' 'Bhabba Atomic Research Centre, 'Mumbai, 400085' 'India' 'Germany ================================================================================================================================================================================ data_c:\crystal\data\guest\ccdakdo6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H8 Cl2 N4 Pt' _chemical_formula_weight 450.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source '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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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' _symmetry_cell_setting orthorhombic ? _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 9.200 _cell_length_b 16.633 _cell_length_c 16.176 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2475.3 _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25664 _cell_measurement_theta_min 1.018 _cell_measurement_theta_max 27.485 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.416 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1664 _exptl_absorpt_coefficient_mu 11.750 _exptl_absorpt_correction_type numerically with the help of the X-SHAPE soft ware by STOE, based on the program HABITUS by W. Herrendorf, Univ. Giessen, 1995 _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 KappaCCD' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32242 _diffrn_reflns_av_R_equivalents 0.1086 _diffrn_reflns_av_sigmaI/netI 0.0409 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 27.44 _reflns_number_total 2813 _reflns_number_gt 2236 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+3.7992P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00037(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2813 _refine_ls_number_parameters 152 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0655 _refine_ls_R_factor_gt 0.0432 _refine_ls_wR_factor_ref 0.0792 _refine_ls_wR_factor_gt 0.0727 _refine_ls_goodness_of_fit_ref 1.147 _refine_ls_restrained_S_all 1.147 _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 Pt Pt 0.45749(3) 0.389141(16) 0.016453(16) 0.03780(11) Uani 1 d . . . Cl1 Cl 0.2558(2) 0.33390(14) -0.04373(12) 0.0587(5) Uani 1 d . . . Cl2 Cl 0.3189(2) 0.43739(13) 0.12312(12) 0.0552(5) Uani 1 d . . . N1 N 0.5958(7) 0.3531(4) -0.0675(3) 0.0417(14) Uani 1 d . . . N2 N 0.6486(6) 0.4250(3) 0.0650(3) 0.0366(13) Uani 1 d . . . N3 N 0.7326(7) 0.3596(4) -0.0546(4) 0.0474(15) Uani 1 d . . . N4 N 0.4880(9) 0.3669(4) -0.1966(4) 0.062(2) Uani 1 d . . . C1 C 0.7617(8) 0.3981(5) 0.0205(4) 0.0436(16) Uani 1 d . . . C2 C 0.9038(9) 0.4108(6) 0.0440(6) 0.063(3) Uani 1 d . . . H2A H 0.9806 0.3905 0.0130 0.076 Uiso 1 calc R . . C3 C 0.9284(9) 0.4548(7) 0.1155(6) 0.069(3) Uani 1 d . . . H3A H 1.0226 0.4650 0.1335 0.083 Uiso 1 calc R . . C4 C 0.8130(9) 0.4828(5) 0.1586(5) 0.058(2) Uani 1 d . . . H4A H 0.8287 0.5128 0.2063 0.070 Uiso 1 calc R . . C5 C 0.6729(9) 0.4676(5) 0.1333(4) 0.0476(18) Uani 1 d . . . H5A H 0.5951 0.4872 0.1639 0.057 Uiso 1 calc R . . C6 C 0.5621(8) 0.3192(5) -0.1481(5) 0.0464(18) Uani 1 d . . . C7 C 0.6080(11) 0.2429(6) -0.1663(6) 0.069(3) Uani 1 d . . . H7A H 0.6593 0.2120 -0.1283 0.083 Uiso 1 calc R . . C8 C 0.5737(9) 0.2142(5) -0.2442(5) 0.085(3) Uani 1 d . . . H8A H 0.6013 0.1626 -0.2598 0.102 Uiso 1 calc R . . C9 C 0.4999(9) 0.2618(5) -0.2976(5) 0.071(3) Uani 1 d R . . H9A H 0.4746 0.2400 -0.3588 0.085 Uiso 1 d R . . C10 C 0.4586(11) 0.3377(6) -0.2719(5) 0.069(3) Uani 1 d . . . H10A H 0.4078 0.3702 -0.3088 0.083 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 Pt 0.03507(16) 0.04425(17) 0.03408(16) 0.00328(12) 0.00256(11) 0.00234(13) Cl1 0.0444(10) 0.0787(15) 0.0530(11) -0.0041(10) -0.0025(9) -0.0082(11) Cl2 0.0459(10) 0.0669(13) 0.0527(11) -0.0077(10) 0.0151(9) -0.0007(10) N1 0.046(3) 0.041(3) 0.038(3) 0.004(3) 0.000(3) 0.010(3) N2 0.036(3) 0.041(3) 0.033(3) 0.009(2) 0.002(2) 0.002(3) N3 0.043(4) 0.056(4) 0.044(3) -0.003(3) -0.002(3) 0.010(3) N4 0.090(6) 0.049(4) 0.047(4) -0.004(3) -0.012(4) 0.007(4) C1 0.039(4) 0.050(4) 0.041(4) 0.008(3) -0.002(3) 0.008(3) C2 0.035(4) 0.096(7) 0.059(5) -0.001(5) 0.000(4) 0.005(4) C3 0.041(5) 0.097(8) 0.071(6) 0.001(6) -0.008(4) -0.012(5) C4 0.054(5) 0.071(6) 0.050(5) 0.004(4) -0.013(4) -0.010(4) C5 0.058(5) 0.049(4) 0.036(4) 0.008(3) -0.002(3) 0.000(4) C6 0.050(4) 0.049(5) 0.040(4) -0.006(3) 0.007(3) -0.004(4) C7 0.088(7) 0.063(6) 0.056(5) -0.011(4) -0.003(5) 0.024(5) C8 0.113(10) 0.063(6) 0.080(7) -0.033(6) 0.000(6) 0.000(6) C9 0.085(7) 0.074(7) 0.052(5) -0.021(5) 0.008(5) -0.019(5) C10 0.092(7) 0.075(6) 0.041(4) 0.002(4) -0.015(5) -0.017(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 Pt N1 1.955(6) . ? Pt N2 2.016(6) . ? Pt Cl1 2.288(2) . ? Pt Cl2 2.2906(18) . ? N1 N3 1.281(8) . ? N1 C6 1.454(9) . ? N2 C5 1.331(9) . ? N2 C1 1.342(9) . ? N3 C1 1.399(10) . ? N4 C6 1.308(10) . ? N4 C10 1.338(11) . ? C1 C2 1.378(11) . ? C2 C3 1.389(13) . ? C3 C4 1.352(12) . ? C4 C5 1.376(10) . ? C6 C7 1.369(11) . ? C7 C8 1.385(11) . ? C8 C9 1.3535 . ? C9 C10 1.383(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 N1 Pt N2 78.1(2) . . ? N1 Pt Cl1 96.27(19) . . ? N2 Pt Cl1 172.72(17) . . ? N1 Pt Cl2 173.16(19) . . ? N2 Pt Cl2 95.06(16) . . ? Cl1 Pt Cl2 90.56(7) . . ? N3 N1 C6 112.8(6) . . ? N3 N1 Pt 120.1(5) . . ? C6 N1 Pt 127.1(5) . . ? C5 N2 C1 119.5(7) . . ? C5 N2 Pt 128.9(5) . . ? C1 N2 Pt 111.6(5) . . ? N1 N3 C1 111.6(6) . . ? C6 N4 C10 115.6(8) . . ? N2 C1 C2 122.5(8) . . ? N2 C1 N3 118.1(6) . . ? C2 C1 N3 119.4(7) . . ? C1 C2 C3 117.7(8) . . ? C4 C3 C2 118.9(8) . . ? C3 C4 C5 121.3(8) . . ? N2 C5 C4 120.2(8) . . ? N4 C6 C7 126.4(8) . . ? N4 C6 N1 114.5(7) . . ? C7 C6 N1 119.1(7) . . ? C6 C7 C8 116.4(9) . . ? C9 C8 C7 119.5(6) . . ? C8 C9 C10 118.7(5) . . ? N4 C10 C9 123.2(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 N2 Pt N1 N3 5.9(5) . . . . ? Cl1 Pt N1 N3 -169.4(5) . . . . ? Cl2 Pt N1 N3 7.2(19) . . . . ? N2 Pt N1 C6 -172.8(6) . . . . ? Cl1 Pt N1 C6 11.8(6) . . . . ? Cl2 Pt N1 C6 -171.5(12) . . . . ? N1 Pt N2 C5 175.4(6) . . . . ? Cl1 Pt N2 C5 -144.9(10) . . . . ? Cl2 Pt N2 C5 -4.4(6) . . . . ? N1 Pt N2 C1 -6.8(5) . . . . ? Cl1 Pt N2 C1 32.9(15) . . . . ? Cl2 Pt N2 C1 173.4(4) . . . . ? C6 N1 N3 C1 175.4(6) . . . . ? Pt N1 N3 C1 -3.6(8) . . . . ? C5 N2 C1 C2 1.9(11) . . . . ? Pt N2 C1 C2 -176.1(7) . . . . ? C5 N2 C1 N3 -174.5(6) . . . . ? Pt N2 C1 N3 7.4(8) . . . . ? N1 N3 C1 N2 -2.9(10) . . . . ? N1 N3 C1 C2 -179.5(7) . . . . ? N2 C1 C2 C3 -1.6(13) . . . . ? N3 C1 C2 C3 174.9(8) . . . . ? C1 C2 C3 C4 0.2(14) . . . . ? C2 C3 C4 C5 0.6(14) . . . . ? C1 N2 C5 C4 -1.0(10) . . . . ? Pt N2 C5 C4 176.7(6) . . . . ? C3 C4 C5 N2 -0.3(13) . . . . ? C10 N4 C6 C7 -1.9(14) . . . . ? C10 N4 C6 N1 178.5(8) . . . . ? N3 N1 C6 N4 -118.4(8) . . . . ? Pt N1 C6 N4 60.4(9) . . . . ? N3 N1 C6 C7 62.0(10) . . . . ? Pt N1 C6 C7 -119.2(8) . . . . ? N4 C6 C7 C8 0.9(15) . . . . ? N1 C6 C7 C8 -179.4(7) . . . . ? C6 C7 C8 C9 0.6(11) . . . . ? C7 C8 C9 C10 -1.0(7) . . . . ? C6 N4 C10 C9 1.4(14) . . . . ? C8 C9 C10 N4 0.0(12) . . . . ? _diffrn_measured_fraction_theta_max 0.883 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_full 0.883 _refine_diff_density_max 1.182 _refine_diff_density_min -0.870 _refine_diff_density_rms 0.137 #===END # 1. SUBMISSION DETAILS _publ_contact_autor ; 'Prof. Dr. W. Kaim' 'Institut fuer Anorganische Chemie' 'Universitaet Stuttgart' 'Pfaffenwaldring 55' 'D-70550 Stuttgart' 'Germany' ; _publ_contact_author_phone '049 711 685-4240' _publ_contact_author_fax '049 711 685-4165' _publ_contact_author_email 'kaim@iac.uni-stuttgart.de' _publ_requested_journal 'Inorg. Chem.' _publ_requested_coeditor_name 'Akbey Dogan, Biprajit Sarkar,Axel Klein,Falk Lissner, Thomas Schleid, Jan Fiedle, Stanislav Zalis, Vimal K. Jain' _publ_contact_letter #=================================================================================== # 2. TITLE AND AUTHOR LIST _publ_section_title 'The Complex Reduction Chemistry of (abpy)ptCl2, abpy = 2,2´-Azobispyridine: Formation of Cyclic [(mü, hapto2:hapto1-abpy)PtCl]22+ with a New Coordination Mode for abpy, and a Near -Infrared Ligand-to Ligand Intervalence Charge Transfer Absorption of the One-Electron Reduced State loop_ _publ_author_name _publ_author_address 'Dogan, Akbey' 'Institut f\"ur Anorganische Chemie' 'Universit\"at Stuttgart' 'Pfaffenwaldring 55' 'D-70550 Stuttgart' 'Germany' 'Biprajit sarkar' 'Institut f\"ur Anorganische Chemie' 'Universit\"at Stuttgart' 'Pfaffenwaldring 55' 'D-70550 Stuttgart' 'Germany' 'Axel Klein' 'Institut f\"ur Anorganische Chemie' 'Universit\"at Stuttgart' 'Pfaffenwaldring 55' 'D-70550 Stuttgart' 'Germany' 'Schleid, Thomas' 'Institut f\"ur Anorganische Chemie' 'Universit\"at Stuttgart' 'Pfaffenwaldring 55' 'D-70550 Stuttgart' 'Germany' 'Falk Lissner' 'Institut f\"ur Anorganische Chemie' 'Universit\"at Stuttgart' 'Pfaffenwaldring 55' 'D-70550 Stuttgart' 'Germany' 'Fiedler, Jan' 'J. Heyrovsky Institute of Physical Chemistry' 'Academy of Sciences of the Czech Republic' 'Dolejskova 3' 'CZ-18223 Prague' 'Czech Republic' 'Stanislav Zalis' 'J. Heyrovsky Institute of Physical Chemistry' 'Academy of Sciences of the Czech Republic' 'Dolejskova 3' 'CZ-18223 Prague' 'Czech Republic' 'Vimal K. Jain' 'Chemistry Division' 'Bhabba Atomic Research Centre, 'Mumbai, 400085' 'India' 'Germany ================================================================================================================================================================================ data_platin _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H28 Cl6 N8 O2 Pt2 Zn1' _chemical_formula_weight 1152,82 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' 'Zn' 'Zn' 0.2839 1.4301 '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' _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 10.378(2) _cell_length_b 14.727(3) _cell_length_c 22.318(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.306(14) _cell_angle_gamma 90.00 _cell_volume 3405.1(10) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Black Needles _exptl_crystal_colour Black _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.249 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2176 _exptl_absorpt_coefficient_mu 9.405 _exptl_absorpt_correction_type psi scans _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _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 Siemens P4 _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8610 _diffrn_reflns_av_R_equivalents 0.0437 _diffrn_reflns_av_sigmaI/netI 0.1004 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 28.00 _reflns_number_total 8178 _reflns_number_gt 5375 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^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 8178 _refine_ls_number_parameters 406 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0612 _refine_ls_R_factor_gt 0.0363 _refine_ls_wR_factor_ref 0.0898 _refine_ls_wR_factor_gt 0.0843 _refine_ls_goodness_of_fit_ref 0.680 _refine_ls_restrained_S_all 0.680 _refine_ls_shift/su_max 0.210 _refine_ls_shift/su_mean 0.006 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 0.19793(3) 0.882520(19) 0.113019(12) 0.01732(7) Uani 1 1 d . . . Pt2 Pt 0.36851(3) 0.690346(19) 0.162172(12) 0.01752(7) Uani 1 1 d . . . Cl1 Cl -0.00472(19) 0.91165(17) 0.14198(10) 0.0362(5) Uani 1 1 d . . . Cl2 Cl 0.49166(19) 0.61395(14) 0.09741(9) 0.0289(4) Uani 1 1 d . . . N7 N 0.1605(6) 0.7025(4) 0.2388(3) 0.0201(13) Uani 1 1 d . . . N8 N 0.2604(6) 0.9041(4) 0.2000(3) 0.0191(13) Uani 1 1 d . . . N1 N 0.3656(6) 0.8607(4) 0.0795(3) 0.0196(13) Uani 1 1 d . . . N5 N 0.2527(6) 0.7456(4) 0.2177(3) 0.0177(12) Uani 1 1 d . . . N2 N 0.1521(6) 0.8707(4) 0.0249(3) 0.0215(13) Uani 1 1 d . . . N6 N 0.2424(6) 0.5908(4) 0.1744(3) 0.0210(13) Uani 1 1 d . . . C16 C 0.2709(7) 0.8371(5) 0.2420(3) 0.0179(14) Uani 1 1 d . . . C15 C 0.1505(7) 0.6148(5) 0.2142(3) 0.0205(15) Uani 1 1 d . . . C20 C 0.2835(8) 0.9892(5) 0.2186(3) 0.0259(17) Uani 1 1 d . . . H20A H 0.2746 1.0363 0.1909 0.031 Uiso 1 1 calc R . . N4 N 0.4974(5) 0.7956(4) 0.1588(3) 0.0174(12) Uani 1 1 d . . . N3 N 0.3779(6) 0.8523(5) 0.0239(3) 0.0247(14) Uani 1 1 d . . . C6 C 0.4859(6) 0.8606(5) 0.1158(3) 0.0211(16) Uani 1 1 d . . . C1 C 0.2583(7) 0.8568(5) -0.0078(3) 0.0215(16) Uani 1 1 d . . . C14 C 0.0511(8) 0.5578(6) 0.2288(3) 0.0283(18) Uani 1 1 d . . . H14A H -0.0102 0.5760 0.2551 0.034 Uiso 1 1 calc R . . C11 C 0.2361(8) 0.5073(5) 0.1508(4) 0.0262(17) Uani 1 1 d . . . H11A H 0.2987 0.4890 0.1251 0.031 Uiso 1 1 calc R . . C12 C 0.1373(9) 0.4466(6) 0.1639(4) 0.033(2) Uani 1 1 d . . . H12A H 0.1335 0.3892 0.1465 0.040 Uiso 1 1 calc R . . C10 C 0.6024(7) 0.7949(6) 0.1970(4) 0.0274(17) Uani 1 1 d . . . H10A H 0.6122 0.7494 0.2258 0.033 Uiso 1 1 calc R . . C5 C 0.0342(8) 0.8776(6) -0.0042(4) 0.0299(18) Uani 1 1 d . . . H5A H -0.0385 0.8880 0.0172 0.036 Uiso 1 1 calc R . . C13 C 0.0462(8) 0.4731(6) 0.2028(4) 0.0310(19) Uani 1 1 d . . . H13A H -0.0195 0.4332 0.2117 0.037 Uiso 1 1 calc R . . C3 C 0.1286(10) 0.8520(7) -0.0984(4) 0.039(2) Uani 1 1 d . . . H3B H 0.1192 0.8436 -0.1397 0.047 Uiso 1 1 calc R . . C17 C 0.3093(8) 0.8517(6) 0.3011(4) 0.0277(18) Uani 1 1 d . . . H17A H 0.3169 0.8038 0.3283 0.033 Uiso 1 1 calc R . . C18 C 0.3362(8) 0.9403(6) 0.3190(4) 0.0284(18) Uani 1 1 d . . . H18A H 0.3646 0.9531 0.3583 0.034 Uiso 1 1 calc R . . C19 C 0.3200(8) 1.0092(6) 0.2772(4) 0.0303(18) Uani 1 1 d . . . H19A H 0.3338 1.0692 0.2888 0.036 Uiso 1 1 calc R . . C4 C 0.0228(8) 0.8689(6) -0.0659(4) 0.034(2) Uani 1 1 d . . . H4A H -0.0580 0.8746 -0.0858 0.041 Uiso 1 1 calc R . . C2 C 0.2478(8) 0.8478(6) -0.0692(4) 0.0295(18) Uani 1 1 d . . . H2A H 0.3210 0.8390 -0.0906 0.035 Uiso 1 1 calc R . . C7 C 0.5746(7) 0.9273(6) 0.1104(4) 0.0263(17) Uani 1 1 d . . . H7B H 0.5629 0.9710 0.0805 0.032 Uiso 1 1 calc R . . C9 C 0.6970(7) 0.8620(6) 0.1938(4) 0.0295(19) Uani 1 1 d . . . H9A H 0.7688 0.8618 0.2208 0.035 Uiso 1 1 calc R . . C8 C 0.6829(8) 0.9295(6) 0.1497(4) 0.033(2) Uani 1 1 d . . . H8A H 0.7448 0.9748 0.1470 0.040 Uiso 1 1 calc R . . Zn Zn 0.36880(9) 1.19613(6) 0.12256(4) 0.02524(19) Uani 1 1 d . . . Cl6 Cl 0.53386(18) 1.14001(14) 0.18646(9) 0.0277(4) Uani 1 1 d . . . Cl5 Cl 0.3167(2) 1.08771(14) 0.05176(9) 0.0313(4) Uani 1 1 d . . . Cl4 Cl 0.19489(19) 1.21130(14) 0.18175(9) 0.0280(4) Uani 1 1 d . . . Cl3 Cl 0.4292(2) 1.32901(16) 0.08264(10) 0.0409(5) Uani 1 1 d . . . O2 O 0.0131(8) 0.6839(6) 0.0838(4) 0.074(3) Uani 1 1 d . . . C24 C -0.1018(11) 0.6816(9) 0.0914(6) 0.056(3) Uani 1 1 d . . . O1 O 0.1008(13) 0.6398(8) -0.0750(6) 0.132(6) Uani 1 1 d . . . C25 C -0.1398(13) 0.6699(12) 0.1379(6) 0.085(5) Uani 1 1 d . . . H25A H -0.0694 0.6542 0.1657 0.127 Uiso 1 1 calc R . . H25B H -0.2017 0.6214 0.1359 0.127 Uiso 1 1 calc R . . H25C H -0.1803 0.7244 0.1512 0.127 Uiso 1 1 calc R . . C21 C 0.1430(14) 0.5785(11) -0.0479(7) 0.082(5) Uani 1 1 d . . . C26 C -0.1951(11) 0.7074(10) 0.0437(6) 0.072(4) Uani 1 1 d . . . H26A H -0.2806 0.7024 0.0577 0.108 Uiso 1 1 calc R . . H26B H -0.1869 0.6679 0.0099 0.108 Uiso 1 1 calc R . . H26C H -0.1797 0.7690 0.0320 0.108 Uiso 1 1 calc R . . C22 C 0.2460(14) 0.5796(13) -0.0069(6) 0.096(5) Uani 1 1 d . . . H22A H 0.2599 0.5197 0.0091 0.145 Uiso 1 1 calc R . . H22B H 0.2289 0.6207 0.0250 0.145 Uiso 1 1 calc R . . H22C H 0.3217 0.5992 -0.0261 0.145 Uiso 1 1 calc R . . C23 C 0.101(3) 0.5108(16) -0.0633(15) 0.37(3) Uani 1 1 d . . . H23A H 0.0283 0.5211 -0.0912 0.562 Uiso 1 1 calc R . . H23B H 0.0726 0.4780 -0.0292 0.562 Uiso 1 1 calc R . . H23C H 0.1650 0.4762 -0.0824 0.562 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 0.01446(13) 0.02215(14) 0.01546(13) 0.00083(11) 0.00173(9) -0.00027(11) Pt2 0.01664(13) 0.01894(14) 0.01702(13) 0.00105(11) 0.00128(10) -0.00080(11) Cl1 0.0178(9) 0.0592(15) 0.0322(11) -0.0044(10) 0.0072(8) 0.0047(9) Cl2 0.0276(9) 0.0312(10) 0.0286(10) -0.0043(8) 0.0073(8) 0.0044(9) N7 0.016(3) 0.025(3) 0.018(3) 0.002(3) -0.003(2) -0.004(3) N8 0.017(3) 0.019(3) 0.021(3) -0.004(2) -0.002(2) 0.000(2) N1 0.021(3) 0.015(3) 0.023(3) -0.001(2) 0.003(3) -0.001(2) N5 0.022(3) 0.014(3) 0.017(3) 0.004(2) 0.006(2) -0.001(2) N2 0.018(3) 0.030(4) 0.017(3) -0.003(3) 0.001(2) -0.002(3) N6 0.022(3) 0.025(3) 0.016(3) -0.001(2) 0.001(2) -0.002(3) C16 0.019(3) 0.016(3) 0.020(4) -0.002(3) 0.005(3) 0.002(3) C15 0.021(3) 0.024(4) 0.016(3) 0.007(3) 0.002(3) -0.004(3) C20 0.032(4) 0.020(4) 0.025(4) 0.003(3) -0.002(3) 0.003(3) N4 0.012(3) 0.023(3) 0.017(3) 0.001(2) 0.003(2) 0.002(2) N3 0.019(3) 0.029(4) 0.027(4) 0.000(3) 0.008(3) 0.000(3) C6 0.009(3) 0.031(4) 0.024(4) -0.003(3) 0.001(3) 0.002(3) C1 0.015(3) 0.025(4) 0.025(4) 0.001(3) 0.003(3) -0.003(3) C14 0.026(4) 0.039(5) 0.019(4) 0.005(3) -0.002(3) -0.009(4) C11 0.027(4) 0.024(4) 0.027(4) -0.004(3) 0.003(3) -0.001(3) C12 0.040(5) 0.018(4) 0.041(5) 0.001(4) -0.007(4) -0.014(4) C10 0.023(4) 0.032(5) 0.027(4) -0.001(3) 0.006(3) 0.005(3) C5 0.020(4) 0.042(5) 0.028(4) -0.003(4) 0.001(3) -0.001(4) C13 0.030(4) 0.037(5) 0.025(4) 0.007(4) -0.009(3) -0.007(4) C3 0.050(6) 0.046(6) 0.022(4) -0.004(4) 0.001(4) -0.008(5) C17 0.033(4) 0.024(4) 0.026(4) 0.005(3) -0.003(3) 0.001(3) C18 0.036(5) 0.026(4) 0.022(4) -0.001(3) -0.003(3) -0.001(4) C19 0.035(5) 0.023(4) 0.033(4) -0.004(4) 0.005(4) 0.000(4) C4 0.026(4) 0.046(6) 0.030(4) 0.001(4) -0.013(3) -0.005(4) C2 0.028(4) 0.036(5) 0.026(4) 0.004(4) 0.010(3) 0.001(4) C7 0.021(4) 0.025(4) 0.033(4) 0.004(3) 0.007(3) -0.006(3) C9 0.017(4) 0.035(5) 0.036(5) -0.005(4) -0.002(3) 0.001(3) C8 0.018(4) 0.032(5) 0.049(5) -0.003(4) 0.006(4) -0.010(4) Zn 0.0269(5) 0.0247(5) 0.0241(4) -0.0003(4) 0.0011(4) -0.0019(4) Cl6 0.0231(9) 0.0334(11) 0.0267(10) -0.0011(8) 0.0018(7) 0.0005(8) Cl5 0.0353(11) 0.0288(10) 0.0301(10) -0.0061(8) 0.0026(8) -0.0025(9) Cl4 0.0264(9) 0.0293(11) 0.0282(9) -0.0037(8) 0.0018(8) 0.0036(8) Cl3 0.0537(14) 0.0321(12) 0.0362(12) 0.0055(9) -0.0020(10) -0.0108(10) O2 0.052(5) 0.072(6) 0.096(7) 0.004(5) -0.001(5) -0.010(5) C24 0.042(6) 0.068(8) 0.059(7) 0.026(6) 0.003(5) 0.013(6) O1 0.152(12) 0.069(8) 0.162(12) -0.008(8) -0.092(10) -0.008(8) C25 0.069(9) 0.130(14) 0.053(8) 0.044(8) -0.006(7) 0.015(9) C21 0.075(9) 0.073(10) 0.093(11) 0.031(9) -0.039(8) -0.020(8) C26 0.044(6) 0.093(11) 0.078(9) 0.038(8) -0.005(6) -0.003(7) C22 0.082(10) 0.156(16) 0.050(8) 0.012(9) -0.010(7) -0.024(11) C23 0.46(5) 0.103(17) 0.51(6) 0.12(3) -0.44(5) -0.15(3) _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 N1 1.959(6) . ? Pt1 N2 2.004(6) . ? Pt1 N8 2.035(6) . ? Pt1 Cl1 2.276(2) . ? Pt2 N5 1.952(6) . ? Pt2 N6 1.995(6) . ? Pt2 N4 2.051(6) . ? Pt2 Cl2 2.2807(19) . ? N7 N5 1.262(8) . ? N7 C15 1.404(10) . ? N8 C20 1.337(10) . ? N8 C16 1.361(9) . ? N1 N3 1.261(9) . ? N1 C6 1.449(9) . ? N5 C16 1.461(9) . ? N2 C5 1.356(10) . ? N2 C1 1.371(9) . ? N6 C11 1.338(10) . ? N6 C15 1.386(9) . ? C16 C17 1.373(10) . ? C15 C14 1.384(10) . ? C20 C19 1.372(11) . ? C20 H20A 0.9300 . ? N4 C10 1.344(9) . ? N4 C6 1.357(9) . ? N3 C1 1.394(9) . ? C6 C7 1.356(10) . ? C1 C2 1.375(11) . ? C14 C13 1.375(12) . ? C14 H14A 0.9300 . ? C11 C12 1.403(11) . ? C11 H11A 0.9300 . ? C12 C13 1.376(13) . ? C12 H12A 0.9300 . ? C10 C9 1.397(11) . ? C10 H10A 0.9300 . ? C5 C4 1.382(12) . ? C5 H5A 0.9300 . ? C13 H13A 0.9300 . ? C3 C4 1.372(13) . ? C3 C2 1.366(12) . ? C3 H3B 0.9300 . ? C17 C18 1.388(11) . ? C17 H17A 0.9300 . ? C18 C19 1.382(11) . ? C18 H18A 0.9300 . ? C19 H19A 0.9300 . ? C4 H4A 0.9300 . ? C2 H2A 0.9300 . ? C7 C8 1.387(11) . ? C7 H7B 0.9300 . ? C9 C8 1.401(12) . ? C9 H9A 0.9300 . ? C8 H8A 0.9300 . ? Zn Cl3 2.254(2) . ? Zn Cl5 2.289(2) . ? Zn Cl4 2.308(2) . ? Zn Cl6 2.317(2) . ? O2 C24 1.215(13) . ? C24 C25 1.145(16) . ? C24 C26 1.447(15) . ? O1 C21 1.159(16) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C21 C23 1.13(2) . ? C21 C22 1.367(17) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? 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 N1 Pt1 N2 77.1(2) . . ? N1 Pt1 N8 98.5(2) . . ? N2 Pt1 N8 173.6(3) . . ? N1 Pt1 Cl1 173.98(19) . . ? N2 Pt1 Cl1 97.13(18) . . ? N8 Pt1 Cl1 87.05(18) . . ? N5 Pt2 N6 77.7(2) . . ? N5 Pt2 N4 97.8(2) . . ? N6 Pt2 N4 174.1(2) . . ? N5 Pt2 Cl2 174.58(18) . . ? N6 Pt2 Cl2 96.91(19) . . ? N4 Pt2 Cl2 87.67(17) . . ? N5 N7 C15 110.9(6) . . ? C20 N8 C16 117.3(6) . . ? C20 N8 Pt1 119.0(5) . . ? C16 N8 Pt1 123.5(5) . . ? N3 N1 C6 114.6(6) . . ? N3 N1 Pt1 122.3(5) . . ? C6 N1 Pt1 122.8(5) . . ? N7 N5 C16 114.2(6) . . ? N7 N5 Pt2 122.4(5) . . ? C16 N5 Pt2 123.3(4) . . ? C5 N2 C1 119.1(6) . . ? C5 N2 Pt1 128.4(5) . . ? C1 N2 Pt1 112.5(5) . . ? C11 N6 C15 117.9(7) . . ? C11 N6 Pt2 129.7(5) . . ? C15 N6 Pt2 112.4(5) . . ? N8 C16 C17 123.8(7) . . ? N8 C16 N5 114.2(6) . . ? C17 C16 N5 121.7(7) . . ? N6 C15 C14 123.0(7) . . ? N6 C15 N7 116.6(6) . . ? C14 C15 N7 120.4(7) . . ? N8 C20 C19 122.1(7) . . ? N8 C20 H20A 118.9 . . ? C19 C20 H20A 118.9 . . ? C10 N4 C6 119.2(6) . . ? C10 N4 Pt2 118.6(5) . . ? C6 N4 Pt2 121.9(5) . . ? N1 N3 C1 110.9(6) . . ? N4 C6 C7 122.9(7) . . ? N4 C6 N1 115.7(6) . . ? C7 C6 N1 121.1(7) . . ? N2 C1 C2 121.6(7) . . ? N2 C1 N3 117.2(6) . . ? C2 C1 N3 121.2(7) . . ? C13 C14 C15 117.5(8) . . ? C13 C14 H14A 121.3 . . ? C15 C14 H14A 121.3 . . ? N6 C11 C12 121.5(8) . . ? N6 C11 H11A 119.2 . . ? C12 C11 H11A 119.2 . . ? C13 C12 C11 119.2(8) . . ? C13 C12 H12A 120.4 . . ? C11 C12 H12A 120.4 . . ? N4 C10 C9 120.6(8) . . ? N4 C10 H10A 119.7 . . ? C9 C10 H10A 119.7 . . ? N2 C5 C4 119.6(7) . . ? N2 C5 H5A 120.2 . . ? C4 C5 H5A 120.2 . . ? C14 C13 C12 120.9(8) . . ? C14 C13 H13A 119.6 . . ? C12 C13 H13A 119.6 . . ? C4 C3 C2 119.1(8) . . ? C4 C3 H3B 120.5 . . ? C2 C3 H3B 120.5 . . ? C16 C17 C18 117.7(7) . . ? C16 C17 H17A 121.1 . . ? C18 C17 H17A 121.2 . . ? C19 C18 C17 118.8(7) . . ? C19 C18 H18A 120.6 . . ? C17 C18 H18A 120.6 . . ? C20 C19 C18 120.1(8) . . ? C20 C19 H19A 119.9 . . ? C18 C19 H19A 119.9 . . ? C3 C4 C5 121.2(8) . . ? C3 C4 H4A 119.4 . . ? C5 C4 H4A 119.4 . . ? C1 C2 C3 119.3(8) . . ? C1 C2 H2A 120.4 . . ? C3 C2 H2A 120.4 . . ? C6 C7 C8 119.3(8) . . ? C6 C7 H7B 120.3 . . ? C8 C7 H7B 120.3 . . ? C10 C9 C8 119.5(7) . . ? C10 C9 H9A 120.3 . . ? C8 C9 H9A 120.3 . . ? C7 C8 C9 118.4(7) . . ? C7 C8 H8A 120.8 . . ? C9 C8 H8A 120.8 . . ? Cl3 Zn Cl5 113.12(9) . . ? Cl3 Zn Cl4 112.75(9) . . ? Cl5 Zn Cl4 107.53(8) . . ? Cl3 Zn Cl6 109.90(9) . . ? Cl5 Zn Cl6 108.23(8) . . ? Cl4 Zn Cl6 104.89(8) . . ? C25 C24 O2 121.5(13) . . ? C25 C24 C26 117.1(12) . . ? O2 C24 C26 120.7(12) . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.7 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.3 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C21 O1 113.5(16) . . ? C23 C21 C22 119.2(18) . . ? O1 C21 C22 126.7(16) . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.4 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.4 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? 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 N1 Pt1 N8 C20 93.5(6) . . . . ? N2 Pt1 N8 C20 47(3) . . . . ? Cl1 Pt1 N8 C20 -84.2(6) . . . . ? N1 Pt1 N8 C16 -91.7(6) . . . . ? N2 Pt1 N8 C16 -138(2) . . . . ? Cl1 Pt1 N8 C16 90.6(6) . . . . ? N2 Pt1 N1 N3 2.3(6) . . . . ? N8 Pt1 N1 N3 -172.9(6) . . . . ? Cl1 Pt1 N1 N3 -15(2) . . . . ? N2 Pt1 N1 C6 176.9(6) . . . . ? N8 Pt1 N1 C6 1.7(6) . . . . ? Cl1 Pt1 N1 C6 159.7(15) . . . . ? C15 N7 N5 C16 -178.9(6) . . . . ? C15 N7 N5 Pt2 -3.6(8) . . . . ? N6 Pt2 N5 N7 2.9(5) . . . . ? N4 Pt2 N5 N7 -173.3(5) . . . . ? Cl2 Pt2 N5 N7 5(2) . . . . ? N6 Pt2 N5 C16 177.8(6) . . . . ? N4 Pt2 N5 C16 1.6(6) . . . . ? Cl2 Pt2 N5 C16 180(100) . . . . ? N1 Pt1 N2 C5 -179.1(8) . . . . ? N8 Pt1 N2 C5 -131(2) . . . . ? Cl1 Pt1 N2 C5 -0.9(7) . . . . ? N1 Pt1 N2 C1 -1.3(5) . . . . ? N8 Pt1 N2 C1 46(3) . . . . ? Cl1 Pt1 N2 C1 176.9(5) . . . . ? N5 Pt2 N6 C11 179.5(7) . . . . ? N4 Pt2 N6 C11 -141(2) . . . . ? Cl2 Pt2 N6 C11 -0.3(7) . . . . ? N5 Pt2 N6 C15 -1.3(5) . . . . ? N4 Pt2 N6 C15 38(3) . . . . ? Cl2 Pt2 N6 C15 178.9(5) . . . . ? C20 N8 C16 C17 -3.1(11) . . . . ? Pt1 N8 C16 C17 -177.9(6) . . . . ? C20 N8 C16 N5 -176.2(6) . . . . ? Pt1 N8 C16 N5 9.0(8) . . . . ? N7 N5 C16 N8 -120.5(7) . . . . ? Pt2 N5 C16 N8 64.2(8) . . . . ? N7 N5 C16 C17 66.3(9) . . . . ? Pt2 N5 C16 C17 -109.0(7) . . . . ? C11 N6 C15 C14 -2.3(11) . . . . ? Pt2 N6 C15 C14 178.4(6) . . . . ? C11 N6 C15 N7 179.3(6) . . . . ? Pt2 N6 C15 N7 0.0(8) . . . . ? N5 N7 C15 N6 2.1(9) . . . . ? N5 N7 C15 C14 -176.3(7) . . . . ? C16 N8 C20 C19 1.8(12) . . . . ? Pt1 N8 C20 C19 176.9(6) . . . . ? N5 Pt2 N4 C10 92.8(5) . . . . ? N6 Pt2 N4 C10 54(3) . . . . ? Cl2 Pt2 N4 C10 -87.0(5) . . . . ? N5 Pt2 N4 C6 -93.5(6) . . . . ? N6 Pt2 N4 C6 -132(2) . . . . ? Cl2 Pt2 N4 C6 86.7(5) . . . . ? C6 N1 N3 C1 -177.6(6) . . . . ? Pt1 N1 N3 C1 -2.5(9) . . . . ? C10 N4 C6 C7 -1.8(11) . . . . ? Pt2 N4 C6 C7 -175.5(6) . . . . ? C10 N4 C6 N1 -175.5(6) . . . . ? Pt2 N4 C6 N1 10.9(8) . . . . ? N3 N1 C6 N4 -122.2(7) . . . . ? Pt1 N1 C6 N4 62.8(8) . . . . ? N3 N1 C6 C7 64.0(10) . . . . ? Pt1 N1 C6 C7 -111.0(7) . . . . ? C5 N2 C1 C2 -1.3(12) . . . . ? Pt1 N2 C1 C2 -179.3(6) . . . . ? C5 N2 C1 N3 178.5(7) . . . . ? Pt1 N2 C1 N3 0.5(9) . . . . ? N1 N3 C1 N2 1.2(10) . . . . ? N1 N3 C1 C2 -179.0(7) . . . . ? N6 C15 C14 C13 1.1(11) . . . . ? N7 C15 C14 C13 179.5(7) . . . . ? C15 N6 C11 C12 2.3(11) . . . . ? Pt2 N6 C11 C12 -178.6(6) . . . . ? N6 C11 C12 C13 -1.2(13) . . . . ? C6 N4 C10 C9 2.0(11) . . . . ? Pt2 N4 C10 C9 175.9(6) . . . . ? C1 N2 C5 C4 1.1(12) . . . . ? Pt1 N2 C5 C4 178.8(6) . . . . ? C15 C14 C13 C12 0.0(12) . . . . ? C11 C12 C13 C14 0.0(12) . . . . ? N8 C16 C17 C18 1.3(12) . . . . ? N5 C16 C17 C18 173.9(7) . . . . ? C16 C17 C18 C19 1.7(12) . . . . ? N8 C20 C19 C18 1.1(13) . . . . ? C17 C18 C19 C20 -2.9(13) . . . . ? C2 C3 C4 C5 -2.9(15) . . . . ? N2 C5 C4 C3 1.0(14) . . . . ? N2 C1 C2 C3 -0.6(13) . . . . ? N3 C1 C2 C3 179.6(8) . . . . ? C4 C3 C2 C1 2.7(14) . . . . ? N4 C6 C7 C8 0.6(12) . . . . ? N1 C6 C7 C8 173.9(7) . . . . ? N4 C10 C9 C8 -1.1(12) . . . . ? C6 C7 C8 C9 0.4(12) . . . . ? C10 C9 C8 C7 -0.1(12) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.707 _refine_diff_density_min -1.726 _refine_diff_density_rms 0.221 #===END