# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_test200 _database_code_depnum_ccdc_archive 'CCDC 834096' #TrackingRef 'Au-JD.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H13 Au Cl N3' _chemical_formula_weight 455.69 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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.5072(14) _cell_length_b 9.1676(17) _cell_length_c 10.705(2) _cell_angle_alpha 79.845(4) _cell_angle_beta 84.056(4) _cell_angle_gamma 72.958(3) _cell_volume 692.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 470 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 25.0 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.186 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 428 _exptl_absorpt_coefficient_mu 10.806 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.177 _exptl_absorpt_correction_T_max 0.469 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'BRUKER SMART APEX II CCD AREA DETECTOR' _diffrn_measurement_method 'OMEGA SCAN' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6197 _diffrn_reflns_av_R_equivalents 0.0551 _diffrn_reflns_av_sigmaI/netI 0.0631 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2410 _reflns_number_gt 2322 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER SMART APEX II' _computing_cell_refinement 'BRUKER SMART APEX II' _computing_data_reduction 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_solution 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'BRUKER SHELXTL' _computing_publication_material 'MERCURY 1.4' _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^)+(0.0408P)^2^+2.6799P] 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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2410 _refine_ls_number_parameters 173 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0371 _refine_ls_R_factor_gt 0.0356 _refine_ls_wR_factor_ref 0.0976 _refine_ls_wR_factor_gt 0.0966 _refine_ls_goodness_of_fit_ref 1.139 _refine_ls_restrained_S_all 1.139 _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 Au1 Au 0.26085(4) -0.02274(3) 0.47010(2) 0.01603(14) Uani 1 1 d . . . Cl1 Cl 0.3339(3) -0.2173(2) 0.34942(19) 0.0203(4) Uani 1 1 d . . . C7 C 0.2058(11) 0.1552(10) 0.5660(7) 0.0174(16) Uani 1 1 d . . . C5 C 0.2501(11) -0.0696(9) 0.8529(7) 0.0167(15) Uani 1 1 d . . . N1 N 0.2055(9) -0.1824(8) 0.9368(7) 0.0222(15) Uani 1 1 d . . . C3 C 0.5679(12) -0.1528(10) 0.9114(9) 0.0277(19) Uani 1 1 d . . . H3 H 0.6879 -0.1416 0.9037 0.033 Uiso 1 1 calc R . . C1 C 0.3400(12) -0.2796(10) 1.0064(8) 0.028(2) Uani 1 1 d . . . H1 H 0.3105 -0.3582 1.0647 0.034 Uiso 1 1 calc R . . C2 C 0.5243(13) -0.2702(10) 0.9969(9) 0.0284(19) Uani 1 1 d . . . H2 H 0.6146 -0.3413 1.0470 0.034 Uiso 1 1 calc R . . C4 C 0.4292(11) -0.0517(9) 0.8370(8) 0.0204(17) Uani 1 1 d . . . H4 H 0.4556 0.0272 0.7773 0.024 Uiso 1 1 calc R . . C6 C 0.0906(11) 0.0312(9) 0.7730(7) 0.0169(16) Uani 1 1 d . . . H6A H 0.0528 -0.0326 0.7235 0.020 Uiso 1 1 calc R . . H6B H -0.0149 0.0728 0.8293 0.020 Uiso 1 1 calc R . . N2 N 0.1362(9) 0.1578(7) 0.6875(6) 0.0172(14) Uani 1 1 d . . . C8 C 0.1216(11) 0.3029(9) 0.7203(8) 0.0176(16) Uani 1 1 d . . . N3 N 0.2346(9) 0.2917(7) 0.5202(6) 0.0174(13) Uani 1 1 d . . . C13 C 0.1841(10) 0.3866(9) 0.6122(8) 0.0175(16) Uani 1 1 d . . . C12 C 0.1885(11) 0.5385(9) 0.6105(8) 0.0203(17) Uani 1 1 d . . . H12 H 0.2305 0.5947 0.5385 0.024 Uiso 1 1 calc R . . C10 C 0.0652(12) 0.5156(9) 0.8284(8) 0.0227(17) Uani 1 1 d . . . H10 H 0.0258 0.5620 0.9009 0.027 Uiso 1 1 calc R . . C9 C 0.0596(11) 0.3653(9) 0.8315(8) 0.0205(17) Uani 1 1 d . . . H9 H 0.0169 0.3095 0.9036 0.025 Uiso 1 1 calc R . . C11 C 0.1282(12) 0.6002(10) 0.7196(9) 0.0260(18) Uani 1 1 d . . . H11 H 0.1290 0.7010 0.7217 0.031 Uiso 1 1 calc R . . C14 C 0.3167(11) 0.3356(10) 0.3946(8) 0.0223(17) Uani 1 1 d . . . H14A H 0.4353 0.3516 0.4032 0.033 Uiso 1 1 calc R . . H14B H 0.2350 0.4292 0.3533 0.033 Uiso 1 1 calc R . . H14C H 0.3336 0.2548 0.3446 0.033 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 Au1 0.0233(2) 0.0129(2) 0.0118(2) -0.00006(13) -0.00184(12) -0.00565(13) Cl1 0.0275(10) 0.0176(10) 0.0162(10) -0.0025(8) 0.0015(8) -0.0078(8) C7 0.033(4) 0.016(4) 0.009(4) -0.001(3) -0.008(3) -0.013(3) C5 0.025(4) 0.011(4) 0.015(4) -0.004(3) 0.001(3) -0.006(3) N1 0.030(4) 0.016(3) 0.019(4) 0.004(3) 0.000(3) -0.008(3) C3 0.028(4) 0.027(5) 0.026(5) -0.003(4) -0.001(4) -0.005(4) C1 0.036(5) 0.023(5) 0.021(5) 0.009(4) -0.002(4) -0.007(4) C2 0.037(5) 0.023(4) 0.022(5) 0.005(4) -0.010(4) -0.006(4) C4 0.029(4) 0.019(4) 0.015(4) 0.002(3) -0.004(3) -0.011(3) C6 0.027(4) 0.016(4) 0.011(4) 0.000(3) -0.003(3) -0.012(3) N2 0.020(3) 0.016(3) 0.013(3) 0.000(3) -0.002(3) -0.002(3) C8 0.022(4) 0.016(4) 0.015(4) 0.002(3) -0.005(3) -0.007(3) N3 0.022(3) 0.015(3) 0.016(3) -0.001(3) -0.002(3) -0.008(3) C13 0.021(4) 0.014(4) 0.018(4) 0.002(3) -0.002(3) -0.007(3) C12 0.032(4) 0.012(4) 0.017(4) 0.007(3) -0.004(3) -0.010(3) C10 0.034(5) 0.019(4) 0.014(4) -0.003(3) -0.004(3) -0.006(4) C9 0.024(4) 0.021(4) 0.014(4) 0.002(3) -0.006(3) -0.004(3) C11 0.036(5) 0.014(4) 0.029(5) -0.001(4) -0.003(4) -0.008(4) C14 0.031(4) 0.017(4) 0.016(4) 0.006(3) 0.002(3) -0.008(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 Au1 C7 1.999(8) . ? Au1 Cl1 2.290(2) . ? C7 N3 1.332(11) . ? C7 N2 1.352(10) . ? C5 N1 1.342(10) . ? C5 C4 1.392(11) . ? C5 C6 1.518(11) . ? N1 C1 1.328(11) . ? C3 C2 1.379(13) . ? C3 C4 1.387(12) . ? C3 H3 0.9300 . ? C1 C2 1.403(13) . ? C1 H1 0.9300 . ? C2 H2 0.9300 . ? C4 H4 0.9300 . ? C6 N2 1.448(10) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? N2 C8 1.406(11) . ? C8 C9 1.389(12) . ? C8 C13 1.391(11) . ? N3 C13 1.379(11) . ? N3 C14 1.461(10) . ? C13 C12 1.399(11) . ? C12 C11 1.364(12) . ? C12 H12 0.9300 . ? C10 C9 1.386(12) . ? C10 C11 1.402(12) . ? C10 H10 0.9300 . ? C9 H9 0.9300 . ? C11 H11 0.9300 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 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 C7 Au1 Cl1 176.1(2) . . ? N3 C7 N2 108.5(7) . . ? N3 C7 Au1 125.1(6) . . ? N2 C7 Au1 126.4(6) . . ? N1 C5 C4 122.7(7) . . ? N1 C5 C6 114.0(7) . . ? C4 C5 C6 123.2(7) . . ? C1 N1 C5 117.5(7) . . ? C2 C3 C4 118.7(8) . . ? C2 C3 H3 120.6 . . ? C4 C3 H3 120.6 . . ? N1 C1 C2 123.7(8) . . ? N1 C1 H1 118.2 . . ? C2 C1 H1 118.2 . . ? C3 C2 C1 118.2(8) . . ? C3 C2 H2 120.9 . . ? C1 C2 H2 120.9 . . ? C3 C4 C5 119.1(8) . . ? C3 C4 H4 120.4 . . ? C5 C4 H4 120.4 . . ? N2 C6 C5 113.9(6) . . ? N2 C6 H6A 108.8 . . ? C5 C6 H6A 108.8 . . ? N2 C6 H6B 108.8 . . ? C5 C6 H6B 108.8 . . ? H6A C6 H6B 107.7 . . ? C7 N2 C8 108.9(6) . . ? C7 N2 C6 126.3(7) . . ? C8 N2 C6 124.8(6) . . ? C9 C8 C13 122.1(8) . . ? C9 C8 N2 132.3(7) . . ? C13 C8 N2 105.6(7) . . ? C7 N3 C13 109.8(7) . . ? C7 N3 C14 126.4(7) . . ? C13 N3 C14 123.7(6) . . ? N3 C13 C8 107.2(7) . . ? N3 C13 C12 131.5(7) . . ? C8 C13 C12 121.3(7) . . ? C11 C12 C13 116.9(7) . . ? C11 C12 H12 121.6 . . ? C13 C12 H12 121.6 . . ? C9 C10 C11 122.1(8) . . ? C9 C10 H10 118.9 . . ? C11 C10 H10 118.9 . . ? C10 C9 C8 115.9(8) . . ? C10 C9 H9 122.0 . . ? C8 C9 H9 122.0 . . ? C12 C11 C10 121.7(8) . . ? C12 C11 H11 119.1 . . ? C10 C11 H11 119.1 . . ? N3 C14 H14A 109.5 . . ? N3 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? N3 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.437 _refine_diff_density_min -2.101 _refine_diff_density_rms 0.254 data_test666 _database_code_depnum_ccdc_archive 'CCDC 834097' #TrackingRef 'Pt-JD.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H13 Cl2 N3 Pt' _chemical_formula_weight 489.26 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' 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 ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 15.6488(11) _cell_length_b 13.2247(11) _cell_length_c 7.1603(5) _cell_angle_alpha 90.00 _cell_angle_beta 99.624(2) _cell_angle_gamma 90.00 _cell_volume 1460.97(19) _cell_formula_units_Z 4 _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 ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.224 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 920 _exptl_absorpt_coefficient_mu 9.962 _exptl_absorpt_correction_type ? _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 ? _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 8548 _diffrn_reflns_av_R_equivalents 0.0370 _diffrn_reflns_av_sigmaI/netI 0.0625 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 31.92 _reflns_number_total 3667 _reflns_number_gt 3155 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0000P)^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 0.011(8) _refine_ls_number_reflns 3667 _refine_ls_number_parameters 182 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0371 _refine_ls_R_factor_gt 0.0280 _refine_ls_wR_factor_ref 0.0540 _refine_ls_wR_factor_gt 0.0502 _refine_ls_goodness_of_fit_ref 0.884 _refine_ls_restrained_S_all 0.884 _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 0.49943(2) 0.229558(13) 0.74654(3) 0.03166(6) Uani 1 1 d . . . Cl1 Cl 0.58624(11) 0.36977(13) 0.8094(2) 0.0471(4) Uani 1 1 d . . . Cl2 Cl 0.57483(11) 0.15023(14) 1.0203(2) 0.0506(4) Uani 1 1 d . . . N2 N 0.3492(3) 0.2842(3) 0.4743(7) 0.0333(11) Uani 1 1 d . . . N3 N 0.4161(3) 0.1103(4) 0.6961(7) 0.0325(11) Uani 1 1 d . . . C3 C 0.3859(5) 0.4112(5) 0.0553(9) 0.0451(16) Uani 1 1 d . . . H3 H 0.4344 0.4341 0.0087 0.054 Uiso 1 1 calc R . . C2 C 0.3929(4) 0.3613(4) 0.2326(9) 0.0373(14) Uani 1 1 d . . . C6 C 0.2358(4) 0.3403(5) 0.1965(9) 0.0415(15) Uani 1 1 d . . . H6 H 0.1868 0.3174 0.2413 0.050 Uiso 1 1 calc R . . C7 C 0.3186(4) 0.3276(4) 0.2974(8) 0.0325(13) Uani 1 1 d . . . C4 C 0.3039(5) 0.4236(5) -0.0436(10) 0.0530(18) Uani 1 1 d . . . H4 H 0.2964 0.4561 -0.1604 0.064 Uiso 1 1 calc R . . C10 C 0.3297(4) 0.1257(4) 0.6408(8) 0.0314(12) Uani 1 1 d . . . C11 C 0.2726(4) 0.0458(5) 0.6204(8) 0.0388(14) Uani 1 1 d . . . H11 H 0.2134 0.0575 0.5883 0.047 Uiso 1 1 calc R . . N1 N 0.4639(3) 0.3364(4) 0.3690(7) 0.0362(11) Uani 1 1 d . . . C1 C 0.4363(4) 0.2895(4) 0.5137(8) 0.0302(12) Uani 1 1 d . . . C14 C 0.4465(4) 0.0163(5) 0.7203(9) 0.0389(14) Uani 1 1 d . . . H14 H 0.5059 0.0060 0.7541 0.047 Uiso 1 1 calc R . . C13 C 0.3919(5) -0.0657(5) 0.6964(10) 0.0448(16) Uani 1 1 d . . . H13 H 0.4145 -0.1308 0.7130 0.054 Uiso 1 1 calc R . . C12 C 0.3034(5) -0.0517(5) 0.6478(9) 0.0452(16) Uani 1 1 d . . . H12 H 0.2657 -0.1065 0.6339 0.054 Uiso 1 1 calc R . . C5 C 0.2310(5) 0.3890(5) 0.0262(10) 0.0532(19) Uani 1 1 d . . . H5 H 0.1767 0.3995 -0.0464 0.064 Uiso 1 1 calc R . . C9 C 0.2990(4) 0.2324(4) 0.6019(9) 0.0345(13) Uani 1 1 d . . . H9A H 0.2382 0.2318 0.5450 0.041 Uiso 1 1 calc R . . H9B H 0.3045 0.2693 0.7204 0.041 Uiso 1 1 calc R . . C8 C 0.5534(4) 0.3545(5) 0.3448(11) 0.0487(17) Uani 1 1 d . . . H8A H 0.5914 0.3116 0.4295 0.073 Uiso 1 1 calc R . . H8B H 0.5681 0.4240 0.3725 0.073 Uiso 1 1 calc R . . H8C H 0.5597 0.3397 0.2165 0.073 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 0.02573(9) 0.03342(10) 0.03477(10) -0.0012(2) 0.00196(7) -0.0014(3) Cl1 0.0387(8) 0.0444(9) 0.0547(10) -0.0049(7) -0.0027(7) -0.0109(7) Cl2 0.0405(9) 0.0613(11) 0.0457(9) 0.0121(8) -0.0059(7) -0.0079(8) N2 0.031(3) 0.034(3) 0.034(3) -0.003(2) 0.003(2) 0.000(2) N3 0.031(3) 0.037(3) 0.030(2) 0.004(2) 0.006(2) 0.003(2) C3 0.064(5) 0.036(4) 0.036(3) 0.006(3) 0.008(3) -0.007(3) C2 0.048(4) 0.027(3) 0.037(3) -0.001(2) 0.009(3) -0.001(3) C6 0.037(3) 0.035(3) 0.049(4) 0.001(3) -0.002(3) -0.001(3) C7 0.036(3) 0.027(3) 0.032(3) -0.003(2) 0.000(2) 0.002(2) C4 0.076(5) 0.041(4) 0.038(4) 0.008(3) 0.001(4) 0.006(4) C10 0.033(3) 0.036(3) 0.026(3) 0.005(2) 0.007(2) -0.002(2) C11 0.034(3) 0.043(4) 0.037(3) 0.007(3) 0.002(3) -0.006(3) N1 0.033(3) 0.037(3) 0.039(3) 0.002(2) 0.008(2) -0.002(2) C1 0.031(3) 0.030(3) 0.030(3) -0.007(2) 0.005(2) 0.003(2) C14 0.040(4) 0.040(4) 0.036(3) 0.004(3) 0.006(3) 0.004(3) C13 0.055(4) 0.038(4) 0.042(4) 0.005(3) 0.009(3) 0.001(3) C12 0.047(4) 0.042(4) 0.044(4) 0.007(3) 0.000(3) -0.013(3) C5 0.061(5) 0.042(4) 0.051(4) 0.005(3) -0.007(4) 0.015(4) C9 0.029(3) 0.035(3) 0.040(3) 0.003(3) 0.009(3) 0.001(3) C8 0.042(4) 0.049(4) 0.059(4) 0.003(3) 0.019(3) -0.004(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 C1 1.958(6) . ? Pt1 N3 2.039(5) . ? Pt1 Cl1 2.2982(16) . ? Pt1 Cl2 2.3581(16) . ? N2 C1 1.347(8) . ? N2 C7 1.399(7) . ? N2 C9 1.470(8) . ? N3 C14 1.332(8) . ? N3 C10 1.360(7) . ? C3 C4 1.368(10) . ? C3 C2 1.418(8) . ? C2 N1 1.391(8) . ? C2 C7 1.395(8) . ? C6 C5 1.370(9) . ? C6 C7 1.385(8) . ? C4 C5 1.396(11) . ? C10 C11 1.375(8) . ? C10 C9 1.502(8) . ? C11 C12 1.379(9) . ? N1 C1 1.340(7) . ? N1 C8 1.460(7) . ? C14 C13 1.374(9) . ? C13 C12 1.383(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 C1 Pt1 N3 86.9(2) . . ? C1 Pt1 Cl1 92.17(17) . . ? N3 Pt1 Cl1 176.33(14) . . ? C1 Pt1 Cl2 177.44(16) . . ? N3 Pt1 Cl2 91.10(14) . . ? Cl1 Pt1 Cl2 89.94(6) . . ? C1 N2 C7 110.4(5) . . ? C1 N2 C9 121.4(5) . . ? C7 N2 C9 128.1(5) . . ? C14 N3 C10 119.6(5) . . ? C14 N3 Pt1 119.7(4) . . ? C10 N3 Pt1 120.7(4) . . ? C4 C3 C2 116.4(6) . . ? N1 C2 C7 107.6(5) . . ? N1 C2 C3 132.2(6) . . ? C7 C2 C3 120.2(6) . . ? C5 C6 C7 115.4(6) . . ? C6 C7 C2 123.1(6) . . ? C6 C7 N2 132.1(6) . . ? C2 C7 N2 104.8(5) . . ? C3 C4 C5 121.8(6) . . ? N3 C10 C11 120.8(6) . . ? N3 C10 C9 117.8(5) . . ? C11 C10 C9 121.4(6) . . ? C10 C11 C12 119.9(6) . . ? C1 N1 C2 109.3(5) . . ? C1 N1 C8 127.4(5) . . ? C2 N1 C8 123.2(5) . . ? N1 C1 N2 107.9(5) . . ? N1 C1 Pt1 131.6(4) . . ? N2 C1 Pt1 120.5(4) . . ? N3 C14 C13 121.3(6) . . ? C14 C13 C12 120.1(6) . . ? C11 C12 C13 118.2(6) . . ? C6 C5 C4 123.1(7) . . ? N2 C9 C10 111.5(5) . . ? _diffrn_measured_fraction_theta_max 0.839 _diffrn_reflns_theta_full 31.92 _diffrn_measured_fraction_theta_full 0.839 _refine_diff_density_max 0.754 _refine_diff_density_min -0.758 _refine_diff_density_rms 0.133