# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Kaim, Wolfgang' _publ_contact_author_email kaim@iac.uni-stuttgart.de _publ_section_title ; 2,3-Bis(1-methylimidazol-2-yl)quinoxaline (bmiq), a new ligand with decoupled electron transfer and metal coordination sites: The very different redox behaviour of isoelectronic complexes with [PtCl2] and [AuCl2]+ ; loop_ _publ_author_name E.Bulak T.Varnali B.Schwederski B.Sarkar I.Hartenbach ; J.Fiedler ; W.Kaim data_c:\crystal\x-red32\ebmai08 _database_code_depnum_ccdc_archive 'CCDC 792125' #TrackingRef 'Au_Komplex.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H14 Au2 Cl6 N6' _chemical_formula_weight 896.97 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' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.7732(2) _cell_length_b 24.6103(5) _cell_length_c 10.1615(2) _cell_angle_alpha 90.00 _cell_angle_beta 107.0950(10) _cell_angle_gamma 90.00 _cell_volume 2336.08(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(1) _cell_measurement_reflns_used 31519 _cell_measurement_theta_min 0.41 _cell_measurement_theta_max 28.28 _exptl_crystal_description spherical _exptl_crystal_colour ? _exptl_crystal_size_max 0.092 _exptl_crystal_size_mid 0.086 _exptl_crystal_size_min 0.069 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.550 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1648 _exptl_absorpt_coefficient_mu 13.249 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1801 _exptl_absorpt_correction_T_max 0.2018 _exptl_absorpt_process_details 'SCALEPACK (W. Minor & Z. Otwinowski)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(1) _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 'Nonius Kappa-CCD' _diffrn_measurement_method 'four-circle, ccd detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11198 _diffrn_reflns_av_R_equivalents 0.0467 _diffrn_reflns_av_sigmaI/netI 0.0574 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.25 _diffrn_reflns_theta_max 28.30 _reflns_number_total 5771 _reflns_number_gt 4675 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect Software' _computing_cell_refinement 'DENZO (W. Minor & Z. Otwinowski)' _computing_data_reduction 'DENZO & SCALEPACK (W. Minor & Z. Otwinowski)' _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^)+(0.0333P)^2^+1.8629P] 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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00028(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 5771 _refine_ls_number_parameters 272 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0473 _refine_ls_R_factor_gt 0.0313 _refine_ls_wR_factor_ref 0.0728 _refine_ls_wR_factor_gt 0.0680 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.002 _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 Au1 Au 0.46457(2) 0.081437(9) 0.94524(2) 0.00906(7) Uani 1 1 d . . . Cl1 Cl 0.67832(14) 0.03974(6) 0.97396(14) 0.0152(3) Uani 1 1 d . . . Cl2 Cl 0.38271(14) 0.04758(7) 0.72993(13) 0.0175(3) Uani 1 1 d . . . N1 N 0.2770(4) 0.1203(2) 0.9207(4) 0.0112(10) Uani 1 1 d . . . C1 C 0.1924(5) 0.1150(2) 1.0015(5) 0.0091(11) Uani 1 1 d . . . N2 N 0.0742(5) 0.1456(2) 0.9473(5) 0.0141(10) Uani 1 1 d . . . C2 C 0.0869(6) 0.1704(3) 0.8303(6) 0.0181(13) Uani 1 1 d . . . H2A H 0.0207 0.1938 0.7730 0.022 Uiso 1 1 calc R . . C3 C 0.2137(5) 0.1546(3) 0.8139(5) 0.0141(12) Uani 1 1 d . . . H3A H 0.2508 0.1651 0.7433 0.017 Uiso 1 1 calc R . . C4 C -0.0489(6) 0.1524(3) 1.0015(6) 0.0186(14) Uani 1 1 d . . . H4C H -0.1176 0.1764 0.9424 0.022 Uiso 1 1 calc R . . H4B H -0.0168 0.1677 1.0924 0.022 Uiso 1 1 calc R . . H4A H -0.0924 0.1177 1.0052 0.022 Uiso 1 1 calc R . . C5 C 0.2144(6) 0.0794(2) 1.1226(5) 0.0110(12) Uani 1 1 d . . . N3 N 0.5350(4) 0.11405(19) 1.1350(4) 0.0083(9) Uani 1 1 d . . . C6 C 0.4723(5) 0.1092(2) 1.2344(5) 0.0069(10) Uani 1 1 d . . . N4 N 0.5519(5) 0.1373(2) 1.3459(4) 0.0127(10) Uani 1 1 d . . . C7 C 0.6565(5) 0.1446(2) 1.1833(6) 0.0136(12) Uani 1 1 d . . . H7A H 0.7207 0.1537 1.1351 0.016 Uiso 1 1 calc R . . C8 C 0.6659(6) 0.1592(3) 1.3136(6) 0.0156(13) Uani 1 1 d . . . H8A H 0.7375 0.1804 1.3712 0.019 Uiso 1 1 calc R . . C9 C 0.5221(6) 0.1445(3) 1.4775(6) 0.0171(13) Uani 1 1 d . . . H9C H 0.5964 0.1661 1.5376 0.021 Uiso 1 1 calc R . . H9B H 0.5188 0.1096 1.5188 0.021 Uiso 1 1 calc R . . H9A H 0.4317 0.1625 1.4625 0.021 Uiso 1 1 calc R . . C10 C 0.3455(6) 0.0761(2) 1.2303(5) 0.0108(11) Uani 1 1 d . . . N5 N 0.3625(5) 0.0441(2) 1.3360(4) 0.0104(10) Uani 1 1 d . . . N6 N 0.1005(5) 0.0514(2) 1.1270(5) 0.0116(10) Uani 1 1 d . . . C11 C 0.2479(5) 0.0134(2) 1.3413(5) 0.0100(11) Uani 1 1 d . . . C12 C 0.2627(6) -0.0231(2) 1.4528(5) 0.0120(12) Uani 1 1 d . . . H12A H 0.3505 -0.0274 1.5195 0.014 Uiso 1 1 calc R . . C13 C 0.1464(6) -0.0518(3) 1.4602(5) 0.0138(12) Uani 1 1 d . . . H13A H 0.1553 -0.0765 1.5317 0.017 Uiso 1 1 calc R . . C14 C 0.0109(6) -0.0446(3) 1.3600(6) 0.0168(13) Uani 1 1 d . . . H14A H -0.0688 -0.0627 1.3704 0.020 Uiso 1 1 calc R . . C15 C -0.0041(6) -0.0115(3) 1.2488(6) 0.0167(13) Uani 1 1 d . . . H15A H -0.0922 -0.0084 1.1820 0.020 Uiso 1 1 calc R . . C16 C 0.1150(6) 0.0180(2) 1.2362(5) 0.0118(12) Uani 1 1 d . . . Au2 Au 0.10385(2) 0.231658(9) 1.36688(2) 0.01129(7) Uani 1 1 d . . . Cl3 Cl -0.03859(15) 0.24388(6) 1.50641(14) 0.0168(3) Uani 1 1 d . . . Cl4 Cl 0.08524(15) 0.32155(6) 1.31361(14) 0.0168(3) Uani 1 1 d . . . Cl5 Cl 0.25208(16) 0.22191(7) 1.23108(15) 0.0200(3) Uani 1 1 d . . . Cl6 Cl 0.11669(17) 0.14105(7) 1.41463(17) 0.0257(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.00853(11) 0.01135(12) 0.00731(10) -0.00051(8) 0.00235(8) -0.00029(8) Cl1 0.0116(6) 0.0161(8) 0.0183(7) -0.0016(6) 0.0052(5) 0.0027(6) Cl2 0.0163(7) 0.0247(9) 0.0105(6) -0.0069(6) 0.0026(5) -0.0010(6) N1 0.006(2) 0.016(3) 0.011(2) 0.001(2) 0.0015(17) -0.0005(19) C1 0.006(2) 0.009(3) 0.010(3) -0.003(2) -0.001(2) -0.002(2) N2 0.007(2) 0.021(3) 0.015(2) 0.006(2) 0.0044(18) 0.006(2) C2 0.014(3) 0.018(4) 0.019(3) 0.006(3) 0.000(2) 0.004(2) C3 0.011(3) 0.019(3) 0.010(3) 0.002(2) 0.001(2) -0.001(2) C4 0.008(3) 0.019(4) 0.030(3) 0.012(3) 0.006(2) 0.005(2) C5 0.012(3) 0.014(3) 0.009(3) -0.006(2) 0.005(2) -0.002(2) N3 0.007(2) 0.009(2) 0.008(2) 0.0009(18) 0.0006(17) 0.0023(18) C6 0.007(2) 0.008(3) 0.006(2) 0.001(2) 0.0021(19) 0.002(2) N4 0.014(2) 0.016(3) 0.007(2) -0.0036(19) 0.0013(18) -0.003(2) C7 0.005(2) 0.013(3) 0.023(3) 0.000(2) 0.003(2) -0.001(2) C8 0.008(3) 0.019(3) 0.018(3) 0.001(3) 0.000(2) -0.005(2) C9 0.010(3) 0.026(4) 0.015(3) -0.005(3) 0.004(2) -0.002(3) C10 0.013(3) 0.013(3) 0.006(2) -0.003(2) 0.002(2) 0.000(2) N5 0.010(2) 0.012(3) 0.009(2) -0.0042(19) 0.0017(17) 0.0017(19) N6 0.008(2) 0.013(3) 0.013(2) -0.001(2) 0.0017(18) -0.0006(19) C11 0.009(2) 0.011(3) 0.009(3) -0.001(2) 0.001(2) 0.001(2) C12 0.012(3) 0.015(3) 0.009(3) 0.003(2) 0.002(2) 0.001(2) C13 0.019(3) 0.013(3) 0.009(3) 0.004(2) 0.004(2) -0.001(2) C14 0.018(3) 0.015(3) 0.018(3) 0.002(3) 0.006(2) -0.006(3) C15 0.013(3) 0.019(3) 0.013(3) 0.003(2) -0.005(2) -0.001(2) C16 0.014(3) 0.010(3) 0.011(3) -0.003(2) 0.004(2) 0.000(2) Au2 0.01239(12) 0.01202(13) 0.00986(11) -0.00084(8) 0.00389(8) -0.00068(8) Cl3 0.0171(7) 0.0207(8) 0.0149(7) -0.0030(6) 0.0084(6) -0.0035(6) Cl4 0.0224(7) 0.0140(8) 0.0163(7) 0.0017(6) 0.0094(6) 0.0037(6) Cl5 0.0243(7) 0.0182(8) 0.0226(8) -0.0004(6) 0.0150(6) 0.0013(6) Cl6 0.0362(9) 0.0161(9) 0.0319(9) 0.0021(7) 0.0213(7) 0.0009(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 Au1 N3 2.014(4) . ? Au1 N1 2.017(4) . ? Au1 Cl2 2.2566(13) . ? Au1 Cl1 2.2679(13) . ? N1 C1 1.332(7) . ? N1 C3 1.371(7) . ? C1 N2 1.354(7) . ? C1 C5 1.475(8) . ? N2 C2 1.374(7) . ? N2 C4 1.472(7) . ? C2 C3 1.355(8) . ? C5 N6 1.321(7) . ? C5 C10 1.422(7) . ? N3 C6 1.331(6) . ? N3 C7 1.369(7) . ? C6 N4 1.360(7) . ? C6 C10 1.473(8) . ? N4 C8 1.362(7) . ? N4 C9 1.460(7) . ? C7 C8 1.349(8) . ? C10 N5 1.302(7) . ? N5 C11 1.366(7) . ? N6 C16 1.355(7) . ? C11 C12 1.420(8) . ? C11 C16 1.423(7) . ? C12 C13 1.359(8) . ? C13 C14 1.425(8) . ? C14 C15 1.365(8) . ? C15 C16 1.409(8) . ? Au2 Cl4 2.2721(15) . ? Au2 Cl6 2.2777(17) . ? Au2 Cl3 2.2801(14) . ? Au2 Cl5 2.2883(14) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Au1 N1 88.39(17) . . ? N3 Au1 Cl2 178.12(13) . . ? N1 Au1 Cl2 90.28(13) . . ? N3 Au1 Cl1 90.83(12) . . ? N1 Au1 Cl1 178.57(14) . . ? Cl2 Au1 Cl1 90.48(5) . . ? C1 N1 C3 109.3(4) . . ? C1 N1 Au1 125.7(4) . . ? C3 N1 Au1 124.9(4) . . ? N1 C1 N2 107.8(5) . . ? N1 C1 C5 127.5(5) . . ? N2 C1 C5 124.6(5) . . ? C1 N2 C2 108.4(4) . . ? C1 N2 C4 127.2(5) . . ? C2 N2 C4 124.4(5) . . ? C3 C2 N2 107.3(5) . . ? C2 C3 N1 107.2(5) . . ? N6 C5 C10 121.5(5) . . ? N6 C5 C1 114.9(5) . . ? C10 C5 C1 123.6(5) . . ? C6 N3 C7 108.8(5) . . ? C6 N3 Au1 125.9(4) . . ? C7 N3 Au1 125.3(4) . . ? N3 C6 N4 108.0(4) . . ? N3 C6 C10 126.8(5) . . ? N4 C6 C10 125.1(4) . . ? C6 N4 C8 107.9(4) . . ? C6 N4 C9 127.3(5) . . ? C8 N4 C9 124.7(5) . . ? C8 C7 N3 107.4(5) . . ? C7 C8 N4 107.9(5) . . ? N5 C10 C5 122.5(5) . . ? N5 C10 C6 114.1(5) . . ? C5 C10 C6 123.4(5) . . ? C10 N5 C11 117.4(5) . . ? C5 N6 C16 117.2(5) . . ? N5 C11 C12 119.3(5) . . ? N5 C11 C16 120.3(5) . . ? C12 C11 C16 120.4(5) . . ? C13 C12 C11 118.8(5) . . ? C12 C13 C14 120.8(5) . . ? C15 C14 C13 121.2(5) . . ? C14 C15 C16 119.5(5) . . ? N6 C16 C15 119.8(5) . . ? N6 C16 C11 121.0(5) . . ? C15 C16 C11 119.2(5) . . ? Cl4 Au2 Cl6 178.27(6) . . ? Cl4 Au2 Cl3 89.94(5) . . ? Cl6 Au2 Cl3 90.13(6) . . ? Cl4 Au2 Cl5 88.79(5) . . ? Cl6 Au2 Cl5 91.19(6) . . ? Cl3 Au2 Cl5 177.90(6) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.853 _refine_diff_density_min -1.933 _refine_diff_density_rms 0.248 # Attachment 'Ligand.cif' data_c:\crystal\x-red32\ebokt07 _database_code_depnum_ccdc_archive 'CCDC 792126' #TrackingRef 'Ligand.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H14 N6' _chemical_formula_weight 290.33 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.0875(5) _cell_length_b 10.3843(7) _cell_length_c 14.7640(8) _cell_angle_alpha 90.00 _cell_angle_beta 105.664(3) _cell_angle_gamma 90.00 _cell_volume 1341.50(14) _cell_formula_units_Z 4 _cell_measurement_temperature 100(1) _cell_measurement_reflns_used 14628 _cell_measurement_theta_min 1.02 _cell_measurement_theta_max 28.28 _exptl_crystal_description lath-shaped _exptl_crystal_colour colourless _exptl_crystal_size_max 0.098 _exptl_crystal_size_mid 0.067 _exptl_crystal_size_min 0.059 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.438 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 608 _exptl_absorpt_coefficient_mu 0.093 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.7316 _exptl_absorpt_correction_T_max 0.9119 _exptl_absorpt_process_details 'X-Shape (Stoe & Cie), HABITUS (W. Herrendorf)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(1) _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 'Nonius Kappa-CCD' _diffrn_measurement_method 'four-circle, ccd detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10900 _diffrn_reflns_av_R_equivalents 0.1049 _diffrn_reflns_av_sigmaI/netI 0.0741 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 5.59 _diffrn_reflns_theta_max 28.27 _reflns_number_total 3226 _reflns_number_gt 2420 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect software' _computing_cell_refinement 'DENZO (W. Minor & Z. Otwinowski)' _computing_data_reduction 'DENZO & SCALEPACK (W. Minor & Z. Otwinowski)' _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^)+(0.0653P)^2^+1.1386P] 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 0.017(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3226 _refine_ls_number_parameters 256 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0896 _refine_ls_R_factor_gt 0.0634 _refine_ls_wR_factor_ref 0.1626 _refine_ls_wR_factor_gt 0.1458 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_restrained_S_all 1.079 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 1.1808(2) 0.99498(19) 0.33267(12) 0.0178(4) Uani 1 1 d . . . N2 N 1.01346(19) 0.87573(18) 0.38089(11) 0.0150(4) Uani 1 1 d . . . C1 C 1.0546(2) 0.9258(2) 0.30585(13) 0.0136(4) Uani 1 1 d . . . C2 C 1.1204(2) 0.9174(2) 0.46007(14) 0.0175(4) Uani 1 1 d . . . H2 H 1.114(3) 0.893(3) 0.5230(19) 0.022(7) Uiso 1 1 d . . . C3 C 1.2219(2) 0.9899(2) 0.42946(15) 0.0191(5) Uani 1 1 d . . . H3 H 1.311(4) 1.035(3) 0.469(2) 0.036(8) Uiso 1 1 d . . . C4 C 0.8856(2) 0.7914(2) 0.38175(15) 0.0182(5) Uani 1 1 d . . . H4A H 0.918(3) 0.725(3) 0.4263(17) 0.013(6) Uiso 1 1 d . . . H4B H 0.811(3) 0.842(3) 0.3967(18) 0.019(6) Uiso 1 1 d . . . H4C H 0.844(3) 0.751(3) 0.3189(19) 0.024(7) Uiso 1 1 d . . . C5 C 0.9710(2) 0.9072(2) 0.20549(14) 0.0142(4) Uani 1 1 d . . . N3 N 0.7569(2) 1.06618(19) 0.29531(12) 0.0171(4) Uani 1 1 d . . . N4 N 0.56699(19) 0.94022(19) 0.21606(12) 0.0155(4) Uani 1 1 d . . . C6 C 0.7148(2) 0.9789(2) 0.22767(14) 0.0140(4) Uani 1 1 d . . . C7 C 0.6298(2) 1.0837(2) 0.32801(15) 0.0186(5) Uani 1 1 d . . . H7 H 0.636(3) 1.139(3) 0.380(2) 0.031(8) Uiso 1 1 d . . . C8 C 0.5123(2) 1.0074(2) 0.28068(14) 0.0185(5) Uani 1 1 d . . . H8 H 0.410(3) 0.997(3) 0.2875(19) 0.029(7) Uiso 1 1 d . . . C9 C 0.4799(3) 0.8409(2) 0.15339(16) 0.0211(5) Uani 1 1 d . . . H9A H 0.533(3) 0.760(3) 0.1595(17) 0.013(6) Uiso 1 1 d . . . H9B H 0.384(4) 0.824(3) 0.172(2) 0.030(8) Uiso 1 1 d . . . H9C H 0.453(3) 0.870(3) 0.0902(19) 0.021(7) Uiso 1 1 d . . . C10 C 0.8102(2) 0.9322(2) 0.16843(14) 0.0141(4) Uani 1 1 d . . . N5 N 0.74019(19) 0.91844(18) 0.07805(12) 0.0151(4) Uani 1 1 d . . . N6 N 1.05589(19) 0.86884(18) 0.15039(12) 0.0147(4) Uani 1 1 d . . . C11 C 0.8259(2) 0.8794(2) 0.02044(13) 0.0141(4) Uani 1 1 d . . . C12 C 0.7563(2) 0.8652(2) -0.07700(14) 0.0162(4) Uani 1 1 d . . . H12 H 0.647(3) 0.889(3) -0.0985(19) 0.027(7) Uiso 1 1 d . . . C13 C 0.8404(2) 0.8260(2) -0.13575(15) 0.0178(4) Uani 1 1 d . . . H13 H 0.794(3) 0.812(3) -0.2037(18) 0.019(6) Uiso 1 1 d . . . C15 C 1.0697(2) 0.8138(2) -0.00539(15) 0.0177(4) Uani 1 1 d . . . H15 H 1.180(4) 0.796(3) 0.019(2) 0.031(8) Uiso 1 1 d . . . C14 C 0.9988(2) 0.7995(2) -0.09953(15) 0.0183(5) Uani 1 1 d . . . H14 H 1.052(3) 0.765(3) -0.1393(19) 0.025(7) Uiso 1 1 d . . . C16 C 0.9848(2) 0.8550(2) 0.05669(14) 0.0140(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.0119(8) 0.0252(10) 0.0166(8) -0.0010(7) 0.0044(6) -0.0023(7) N2 0.0109(8) 0.0216(9) 0.0128(8) -0.0001(7) 0.0039(6) -0.0002(7) C1 0.0094(8) 0.0179(10) 0.0137(9) 0.0012(7) 0.0035(7) 0.0017(7) C2 0.0131(9) 0.0252(12) 0.0144(9) -0.0027(8) 0.0039(8) 0.0017(8) C3 0.0143(9) 0.0251(12) 0.0173(10) -0.0036(8) 0.0030(8) -0.0008(8) C4 0.0132(10) 0.0242(12) 0.0180(10) 0.0016(9) 0.0057(8) -0.0016(9) C5 0.0104(9) 0.0181(11) 0.0139(9) 0.0006(7) 0.0030(7) -0.0007(7) N3 0.0137(8) 0.0217(10) 0.0162(8) -0.0001(7) 0.0046(7) 0.0009(7) N4 0.0086(8) 0.0246(10) 0.0143(8) 0.0005(7) 0.0046(6) -0.0001(7) C6 0.0085(8) 0.0182(10) 0.0154(9) 0.0021(8) 0.0033(7) 0.0001(7) C7 0.0165(10) 0.0231(12) 0.0169(9) 0.0002(8) 0.0059(8) 0.0067(8) C8 0.0138(9) 0.0265(12) 0.0165(9) 0.0027(8) 0.0066(8) 0.0066(8) C9 0.0128(9) 0.0309(14) 0.0200(10) -0.0035(9) 0.0047(8) -0.0056(9) C10 0.0104(9) 0.0158(10) 0.0164(9) 0.0013(7) 0.0043(7) 0.0003(7) N5 0.0117(8) 0.0191(9) 0.0150(8) 0.0011(7) 0.0046(6) 0.0000(7) N6 0.0129(8) 0.0171(9) 0.0152(8) -0.0002(7) 0.0057(6) -0.0003(7) C11 0.0129(9) 0.0159(10) 0.0143(9) 0.0010(7) 0.0051(7) -0.0012(8) C12 0.0119(9) 0.0188(11) 0.0170(10) 0.0007(8) 0.0025(8) -0.0017(8) C13 0.0172(10) 0.0206(11) 0.0152(9) -0.0006(8) 0.0040(8) -0.0025(8) C15 0.0133(9) 0.0207(11) 0.0200(10) -0.0017(8) 0.0062(8) -0.0007(8) C14 0.0164(10) 0.0223(12) 0.0182(10) -0.0008(8) 0.0079(8) 0.0013(8) C16 0.0118(9) 0.0156(10) 0.0147(9) 0.0007(7) 0.0038(7) -0.0014(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 N1 C1 1.321(3) . ? N1 C3 1.377(3) . ? N2 C1 1.364(3) . ? N2 C2 1.373(3) . ? N2 C4 1.458(3) . ? C1 C5 1.484(3) . ? C2 C3 1.359(3) . ? C5 N6 1.324(3) . ? C5 C10 1.439(3) . ? N3 C6 1.326(3) . ? N3 C7 1.378(3) . ? N4 C6 1.368(2) . ? N4 C8 1.378(3) . ? N4 C9 1.466(3) . ? C6 C10 1.470(3) . ? C7 C8 1.361(3) . ? C10 N5 1.322(3) . ? N5 C11 1.361(3) . ? N6 C16 1.367(2) . ? C11 C12 1.414(3) . ? C11 C16 1.421(3) . ? C12 C13 1.364(3) . ? C13 C14 1.420(3) . ? C15 C14 1.373(3) . ? C15 C16 1.414(3) . ? 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 C1 N1 C3 105.09(18) . . ? C1 N2 C2 106.59(17) . . ? C1 N2 C4 129.03(17) . . ? C2 N2 C4 124.36(18) . . ? N1 C1 N2 111.72(17) . . ? N1 C1 C5 122.62(18) . . ? N2 C1 C5 125.66(18) . . ? C3 C2 N2 106.22(18) . . ? C2 C3 N1 110.38(19) . . ? N6 C5 C10 121.37(18) . . ? N6 C5 C1 115.26(17) . . ? C10 C5 C1 123.34(18) . . ? C6 N3 C7 104.79(17) . . ? C6 N4 C8 106.86(18) . . ? C6 N4 C9 129.05(18) . . ? C8 N4 C9 123.97(18) . . ? N3 C6 N4 111.64(18) . . ? N3 C6 C10 125.24(18) . . ? N4 C6 C10 123.06(18) . . ? C8 C7 N3 111.04(19) . . ? C7 C8 N4 105.68(18) . . ? N5 C10 C5 121.83(19) . . ? N5 C10 C6 115.80(17) . . ? C5 C10 C6 122.33(18) . . ? C10 N5 C11 117.52(17) . . ? C5 N6 C16 117.30(17) . . ? N5 C11 C12 119.53(18) . . ? N5 C11 C16 120.85(17) . . ? C12 C11 C16 119.61(18) . . ? C13 C12 C11 120.33(19) . . ? C12 C13 C14 120.21(19) . . ? C14 C15 C16 119.9(2) . . ? C15 C14 C13 120.8(2) . . ? N6 C16 C15 119.73(18) . . ? N6 C16 C11 121.13(18) . . ? C15 C16 C11 119.14(18) . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 28.27 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 0.382 _refine_diff_density_min -0.343 _refine_diff_density_rms 0.070 # Attachment 'Pt_Komplex.cif' data_c:\crystal\x-red32\ebfeb08 _database_code_depnum_ccdc_archive 'CCDC 792127' #TrackingRef 'Pt_Komplex.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H14 Cl2 N6 Pt' _chemical_formula_weight 556.32 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/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 14.5272(5) _cell_length_b 9.5752(4) _cell_length_c 13.5829(5) _cell_angle_alpha 90.00 _cell_angle_beta 101.724(2) _cell_angle_gamma 90.00 _cell_volume 1849.98(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100(1) _cell_measurement_reflns_used 79389 _cell_measurement_theta_min 0.41 _cell_measurement_theta_max 28.28 _exptl_crystal_description platelet-shaped _exptl_crystal_colour ? _exptl_crystal_size_max 0.088 _exptl_crystal_size_mid 0.082 _exptl_crystal_size_min 0.051 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.997 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1056 _exptl_absorpt_coefficient_mu 7.885 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.3082 _exptl_absorpt_correction_T_max 0.3774 _exptl_absorpt_process_details 'SCALEPACK (W. Minor & Z. Otwinowski)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(1) _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 'Nonius Kappa-CCD' _diffrn_measurement_method 'four-circle, ccd detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8259 _diffrn_reflns_av_R_equivalents 0.0438 _diffrn_reflns_av_sigmaI/netI 0.0496 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.43 _diffrn_reflns_theta_max 27.88 _reflns_number_total 4410 _reflns_number_gt 3469 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect Software' _computing_cell_refinement 'DENZO (W. Minor & Z. Otwinowski)' _computing_data_reduction 'DENZO & SCALEPACK (W. Minor & Z. Otwinowski)' _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^)+(0.0697P)^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 refall _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00090(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 4410 _refine_ls_number_parameters 283 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0596 _refine_ls_R_factor_gt 0.0411 _refine_ls_wR_factor_ref 0.1086 _refine_ls_wR_factor_gt 0.0985 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.355596(15) 0.08247(3) 0.814539(16) 0.01505(11) Uani 1 1 d . . . Cl1 Cl 0.36668(11) 0.14920(18) 0.65468(11) 0.0228(3) Uani 1 1 d . . . Cl2 Cl 0.34148(11) -0.15018(18) 0.76979(12) 0.0237(4) Uani 1 1 d . . . C11 C 0.0627(4) 0.3624(7) 0.8917(5) 0.0223(14) Uani 1 1 d . . . N1 N 0.3433(4) 0.0323(6) 0.9547(4) 0.0160(10) Uani 1 1 d . . . C1 C 0.2761(4) 0.0790(6) 1.0017(4) 0.0149(12) Uani 1 1 d . . . N2 N 0.2859(4) 0.0146(6) 1.0912(4) 0.0193(11) Uani 1 1 d . . . C2 C 0.3623(5) -0.0725(7) 1.1030(5) 0.0207(14) Uani 1 1 d . . . H2 H 0.389(4) -0.125(7) 1.162(5) 0.009(15) Uiso 1 1 d . . . C3 C 0.3965(5) -0.0617(7) 1.0171(5) 0.0199(14) Uani 1 1 d . . . H3 H 0.453(5) -0.126(8) 1.003(5) 0.03(2) Uiso 1 1 d . . . C4 C 0.2312(5) 0.0413(8) 1.1695(5) 0.0216(14) Uani 1 1 d . . . H4A H 0.243(5) -0.033(9) 1.219(6) 0.03(2) Uiso 1 1 d . . . H4B H 0.163(5) 0.022(7) 1.143(5) 0.022(17) Uiso 1 1 d . . . H4C H 0.227(7) 0.125(11) 1.176(7) 0.06(3) Uiso 1 1 d . . . C5 C 0.2016(4) 0.1804(7) 0.9609(4) 0.0169(12) Uani 1 1 d . . . N3 N 0.3726(3) 0.2806(5) 0.8588(4) 0.0153(10) Uani 1 1 d . . . C6 C 0.3125(4) 0.3548(7) 0.9030(4) 0.0152(12) Uani 1 1 d . . . N4 N 0.3453(4) 0.4880(6) 0.9189(4) 0.0195(11) Uani 1 1 d . . . C7 C 0.4446(4) 0.3705(8) 0.8471(5) 0.0206(13) Uani 1 1 d . . . H7 H 0.490(4) 0.347(7) 0.818(4) 0.006(15) Uiso 1 1 d . . . C8 C 0.4280(4) 0.4969(7) 0.8842(4) 0.0191(13) Uani 1 1 d . . . H8 H 0.459(4) 0.583(6) 0.887(4) 0.000(14) Uiso 1 1 d . . . C9 C 0.3050(6) 0.6009(8) 0.9694(6) 0.0226(15) Uani 1 1 d . . . H9A H 0.353(8) 0.627(12) 1.010(9) 0.08(4) Uiso 1 1 d . . . H9B H 0.272(6) 0.652(10) 0.927(7) 0.05(3) Uiso 1 1 d . . . H9C H 0.254(8) 0.553(10) 0.999(7) 0.07(3) Uiso 1 1 d . . . C10 C 0.2194(4) 0.3099(7) 0.9154(4) 0.0165(12) Uani 1 1 d . . . N5 N 0.1508(4) 0.3986(6) 0.8808(4) 0.0200(12) Uani 1 1 d . . . N6 N 0.1162(3) 0.1455(6) 0.9731(4) 0.0197(11) Uani 1 1 d . . . C12 C -0.0131(5) 0.4570(10) 0.8562(6) 0.0328(17) Uani 1 1 d . . . H12 H -0.003(4) 0.533(8) 0.832(5) 0.006(15) Uiso 1 1 d . . . C13 C -0.1012(5) 0.4188(9) 0.8648(7) 0.036(2) Uani 1 1 d . . . H13 H -0.139(5) 0.479(9) 0.850(6) 0.03(2) Uiso 1 1 d . . . C14 C -0.1199(5) 0.2931(8) 0.9096(6) 0.0339(18) Uani 1 1 d . . . H14 H -0.192(5) 0.267(7) 0.910(5) 0.025(18) Uiso 1 1 d . . . C15 C -0.0478(6) 0.2083(10) 0.9470(7) 0.0293(19) Uani 1 1 d . . . H15 H -0.053(5) 0.156(7) 0.965(5) 0.00(2) Uiso 1 1 d . . . C16 C 0.0447(4) 0.2364(8) 0.9379(5) 0.0265(15) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt 0.01231(14) 0.01770(16) 0.01589(15) -0.00063(9) 0.00463(9) 0.00130(9) Cl1 0.0253(8) 0.0263(9) 0.0187(7) -0.0001(7) 0.0089(6) 0.0047(7) Cl2 0.0246(8) 0.0229(9) 0.0247(8) -0.0024(7) 0.0077(6) 0.0015(7) C11 0.012(3) 0.024(4) 0.032(4) -0.003(3) 0.006(3) 0.005(3) N1 0.018(3) 0.012(2) 0.018(2) -0.003(2) 0.004(2) -0.002(2) C1 0.017(3) 0.015(3) 0.013(3) -0.001(2) 0.004(2) -0.005(2) N2 0.019(3) 0.020(3) 0.019(3) -0.002(2) 0.005(2) -0.008(2) C2 0.022(3) 0.019(3) 0.020(3) 0.003(3) 0.002(3) -0.005(3) C3 0.018(3) 0.016(3) 0.025(3) 0.004(3) 0.004(3) -0.003(2) C4 0.023(4) 0.022(4) 0.023(3) 0.000(3) 0.013(3) -0.002(3) C5 0.014(3) 0.023(3) 0.015(3) -0.002(3) 0.004(2) 0.000(2) N3 0.011(2) 0.018(3) 0.018(3) -0.005(2) 0.0043(19) 0.0000(19) C6 0.020(3) 0.016(3) 0.010(3) 0.003(2) 0.005(2) -0.004(2) N4 0.018(3) 0.021(3) 0.021(3) -0.001(2) 0.008(2) 0.001(2) C7 0.014(3) 0.027(4) 0.021(3) -0.001(3) 0.007(3) -0.002(3) C8 0.015(3) 0.021(4) 0.019(3) 0.002(3) -0.001(2) -0.007(3) C9 0.023(4) 0.022(4) 0.022(3) -0.002(3) 0.002(3) 0.001(3) C10 0.017(3) 0.017(3) 0.015(3) -0.003(2) 0.001(2) -0.001(2) N5 0.017(3) 0.023(3) 0.019(3) 0.000(2) 0.004(2) 0.000(2) N6 0.014(3) 0.023(3) 0.024(3) -0.003(2) 0.008(2) -0.006(2) C12 0.024(4) 0.030(4) 0.047(5) 0.004(4) 0.012(3) 0.004(3) C13 0.015(3) 0.037(5) 0.056(5) -0.002(4) 0.003(3) 0.011(3) C14 0.016(3) 0.037(5) 0.052(5) -0.005(4) 0.013(3) 0.003(3) C15 0.026(4) 0.025(5) 0.040(5) -0.004(4) 0.015(3) -0.006(3) C16 0.012(3) 0.035(4) 0.034(4) -0.007(3) 0.009(3) -0.001(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 Pt N3 1.990(5) . ? Pt N1 2.006(5) . ? Pt Cl1 2.3002(15) . ? Pt Cl2 2.3073(17) . ? C11 N5 1.364(8) . ? C11 C16 1.408(10) . ? C11 C12 1.431(10) . ? N1 C1 1.347(8) . ? N1 C3 1.364(8) . ? C1 N2 1.344(8) . ? C1 C5 1.476(8) . ? N2 C2 1.371(9) . ? N2 C4 1.475(8) . ? C2 C3 1.361(9) . ? C5 N6 1.327(7) . ? C5 C10 1.432(9) . ? N3 C6 1.356(8) . ? N3 C7 1.389(8) . ? C6 N4 1.364(8) . ? C6 C10 1.462(8) . ? N4 C8 1.379(8) . ? N4 C9 1.464(9) . ? C7 C8 1.351(10) . ? C10 N5 1.321(8) . ? N6 C16 1.365(9) . ? C12 C13 1.360(11) . ? C13 C14 1.400(11) . ? C14 C15 1.342(11) . ? C15 C16 1.400(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Pt N1 88.4(2) . . ? N3 Pt Cl1 89.54(15) . . ? N1 Pt Cl1 177.52(16) . . ? N3 Pt Cl2 177.24(15) . . ? N1 Pt Cl2 89.90(16) . . ? Cl1 Pt Cl2 92.24(6) . . ? N5 C11 C16 122.0(6) . . ? N5 C11 C12 118.5(7) . . ? C16 C11 C12 119.6(6) . . ? C1 N1 C3 107.3(5) . . ? C1 N1 Pt 125.7(4) . . ? C3 N1 Pt 126.9(4) . . ? N2 C1 N1 108.8(5) . . ? N2 C1 C5 125.2(5) . . ? N1 C1 C5 125.9(5) . . ? C1 N2 C2 108.6(5) . . ? C1 N2 C4 126.8(6) . . ? C2 N2 C4 124.3(5) . . ? C3 C2 N2 106.3(6) . . ? C2 C3 N1 108.9(6) . . ? N6 C5 C10 121.8(6) . . ? N6 C5 C1 114.9(6) . . ? C10 C5 C1 123.3(5) . . ? C6 N3 C7 107.1(5) . . ? C6 N3 Pt 125.5(4) . . ? C7 N3 Pt 127.3(4) . . ? N3 C6 N4 108.9(5) . . ? N3 C6 C10 126.2(6) . . ? N4 C6 C10 124.0(6) . . ? C6 N4 C8 107.7(5) . . ? C6 N4 C9 127.2(5) . . ? C8 N4 C9 125.0(6) . . ? C8 C7 N3 108.4(6) . . ? C7 C8 N4 107.9(6) . . ? N5 C10 C5 121.5(6) . . ? N5 C10 C6 114.7(6) . . ? C5 C10 C6 123.8(5) . . ? C10 N5 C11 117.0(6) . . ? C5 N6 C16 117.4(6) . . ? C13 C12 C11 118.3(8) . . ? C12 C13 C14 122.5(7) . . ? C15 C14 C13 118.6(7) . . ? C14 C15 C16 122.7(9) . . ? N6 C16 C15 121.5(7) . . ? N6 C16 C11 120.4(5) . . ? C15 C16 C11 118.2(7) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 3.134 _refine_diff_density_min -3.196 _refine_diff_density_rms 0.260