Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003# data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name 'Manuel Martinez' 'Margarita Crespo' 'Merce Fonta Bardia' 'Jaume Granell' 'Xavier Solans' _publ_contact_author_name 'Dr Manuel Martinez' _publ_contact_author_address ; Departament de Química Inorgànica Universitat de Barcelona Marti i Franqus 1-1 Barcelona E-08028 SPAIN ; _publ_contact_author_email MANEL.MARTINEZ@QI.UB.ES _publ_section_title ; Cyclometallation on Platinum(II) Complexes; The Role of the Solvent and Added Base Donor Capability on the Reaction Mechanisms ; data_compound_[PtCl2(PhCH=NCH2CH2NMe2)] _database_code_CSD 212048 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety [PtCl2(PhCH=NCH2CH2NMe2)] _chemical_formula_sum 'C11 H16 Cl2 N2 Pt' _chemical_formula_weight 442.25 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/a loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 7.919(15) _cell_length_b 15.528(15) _cell_length_c 11.099(9) _cell_angle_alpha 90.00 _cell_angle_beta 97.72(10) _cell_angle_gamma 90.00 _cell_volume 1352(3) _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 prism _exptl_crystal_colour yelow _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.449 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 832 _exptl_absorpt_coefficient_mu 10.746 _exptl_absorpt_correction_type 'phi scan' #_exptl_absorpt_correction_T_min 0.62 para 19 0.86 #para 6 #_exptl_absorpt_correction_T_max 0.86 0.95 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf-Nonius CAD4' _diffrn_measurement_method '\w/2\Q scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time '120 min' _diffrn_standards_decay_% 0 _diffrn_reflns_number 3892 _diffrn_reflns_av_R_equivalents 0.0686 _diffrn_reflns_av_sigmaI/netI 0.1813 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.27 _diffrn_reflns_theta_max 30.05 _reflns_number_total 3892 _reflns_number_gt 1865 _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^)+(0.0375P)^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_extinction_expression Fc _refine_ls_number_reflns 3892 _refine_ls_number_parameters 145 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1320 _refine_ls_R_factor_gt 0.0356 _refine_ls_wR_factor_ref 0.0985 _refine_ls_wR_factor_gt 0.0773 _refine_ls_goodness_of_fit_ref 0.812 _refine_ls_restrained_S_all 0.812 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.56213(4) 0.11940(2) 0.66766(3) 0.03719(12) Uani 1 d . . . Cl1 Cl 0.7521(4) 0.11369(19) 0.8441(2) 0.0653(7) Uani 1 d . . . Cl2 Cl 0.7805(3) 0.15220(18) 0.5599(2) 0.0578(7) Uani 1 d . . . N1 N 0.3955(9) 0.1256(5) 0.5140(6) 0.0412(17) Uani 1 d . . . N2 N 0.3563(9) 0.0848(5) 0.7563(7) 0.0378(18) Uani 1 d . . . C1 C 0.2641(11) 0.2480(6) 0.2452(8) 0.042(2) Uani 1 d . . . H1 H 0.3331 0.2942 0.2736 0.050 Uiso 1 calc R . . C2 C 0.1636(17) 0.2563(8) 0.1453(10) 0.075(4) Uani 1 d . . . H2 H 0.1553 0.3100 0.1079 0.090 Uiso 1 calc R . . C3 C 0.0659(12) 0.1888(7) 0.0897(9) 0.053(3) Uani 1 d . . . H3 H -0.0103 0.1980 0.0196 0.064 Uiso 1 calc R . . C4 C 0.0847(12) 0.1096(8) 0.1406(9) 0.059(3) Uani 1 d . . . H4 H 0.0309 0.0618 0.1024 0.071 Uiso 1 calc R . . C5 C 0.1940(13) 0.1018(6) 0.2590(9) 0.056(3) Uani 1 d . . . H5 H 0.2082 0.0482 0.2962 0.067 Uiso 1 calc R . . C6 C 0.2733(11) 0.1706(6) 0.3139(8) 0.043(2) Uani 1 d . . . C7 C 0.4131(10) 0.1672(6) 0.4258(8) 0.038(2) Uani 1 d . . . H7 H 0.5131 0.1983 0.4244 0.046 Uiso 1 calc R . . C8 C 0.2258(12) 0.0813(7) 0.5365(9) 0.051(3) Uani 1 d . . . H8 H 0.1307 0.1019 0.4795 0.062 Uiso 1 calc R . . H8A H 0.2335 0.0192 0.5297 0.062 Uiso 1 calc R . . C9 C 0.2076(11) 0.1084(7) 0.6666(10) 0.063(3) Uani 1 d . . . H9 H 0.1916 0.1703 0.6686 0.076 Uiso 1 calc R . . H9A H 0.1064 0.0815 0.6902 0.076 Uiso 1 calc R . . C10 C 0.391(2) 0.1323(11) 0.8467(16) 0.138(7) Uani 1 d . . . H10 H 0.3822 0.1915 0.8215 0.165 Uiso 1 calc R . . H10A H 0.5044 0.1207 0.8848 0.165 Uiso 1 calc R . . H10B H 0.3117 0.1215 0.9034 0.165 Uiso 1 calc R . . C11 C 0.3637(17) -0.0041(9) 0.7876(12) 0.089(4) Uani 1 d . . . H11 H 0.3413 -0.0382 0.7151 0.107 Uiso 1 calc R . . H11A H 0.2797 -0.0165 0.8400 0.107 Uiso 1 calc R . . H11B H 0.4750 -0.0176 0.8288 0.107 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 0.03122(17) 0.02952(17) 0.0491(2) -0.0011(2) -0.00081(12) 0.00136(19) Cl1 0.0600(16) 0.0649(18) 0.0666(16) -0.0050(16) -0.0078(13) -0.0009(15) Cl2 0.0391(14) 0.0586(16) 0.0742(18) 0.0035(14) 0.0017(12) -0.0056(12) N1 0.039(4) 0.041(4) 0.041(4) -0.003(4) -0.002(3) -0.001(4) N2 0.030(4) 0.038(4) 0.046(5) 0.001(4) 0.007(3) 0.008(3) C1 0.032(5) 0.046(6) 0.045(6) -0.001(5) -0.004(4) -0.001(4) C2 0.106(11) 0.058(7) 0.061(8) 0.009(6) 0.009(7) 0.008(7) C3 0.044(6) 0.070(8) 0.041(6) -0.005(6) -0.009(5) 0.008(5) C4 0.055(7) 0.066(8) 0.058(7) -0.012(6) 0.012(5) -0.006(6) C5 0.062(7) 0.047(7) 0.057(6) 0.003(5) 0.005(5) 0.010(5) C6 0.036(5) 0.051(6) 0.043(6) -0.006(5) 0.012(4) 0.003(5) C7 0.019(4) 0.051(6) 0.043(5) -0.003(5) -0.002(4) -0.001(4) C8 0.034(5) 0.050(6) 0.065(7) -0.003(5) -0.014(5) -0.005(5) C9 0.017(4) 0.076(8) 0.097(8) 0.003(7) 0.008(5) -0.003(5) C10 0.110(14) 0.136(17) 0.165(18) 0.038(14) 0.009(13) 0.031(13) C11 0.078(10) 0.102(11) 0.094(10) 0.006(8) 0.031(7) -0.010(9) _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 2.014(7) . ? Pt N2 2.084(8) . ? Pt Cl2 2.288(4) . ? Pt Cl1 2.305(4) . ? Pt C10 2.561(19) . ? N1 C7 1.196(10) . ? N1 C8 1.559(12) . ? N2 C10 1.246(17) . ? N2 C11 1.423(14) . ? N2 C9 1.482(11) . ? C1 C2 1.281(13) . ? C1 C6 1.421(13) . ? C1 H1 0.9300 . ? C2 C3 1.396(15) . ? C2 H2 0.9300 . ? C3 C4 1.352(14) . ? C3 H3 0.9300 . ? C4 C5 1.478(13) . ? C4 H4 0.9300 . ? C5 C6 1.343(13) . ? C5 H5 0.9300 . ? C6 C7 1.550(12) . ? C7 H7 0.9300 . ? C8 C9 1.529(14) . ? C8 H8 0.9700 . ? C8 H8A 0.9700 . ? C9 H9 0.9700 . ? C9 H9A 0.9700 . ? C10 H10 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C11 H11 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 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 Pt N2 87.0(3) . . ? N1 Pt Cl2 90.1(3) . . ? N2 Pt Cl2 176.3(2) . . ? N1 Pt Cl1 179.4(2) . . ? N2 Pt Cl1 93.0(2) . . ? Cl2 Pt Cl1 90.01(15) . . ? N1 Pt C10 107.3(4) . . ? N2 Pt C10 28.9(4) . . ? Cl2 Pt C10 154.8(4) . . ? Cl1 Pt C10 72.4(4) . . ? C7 N1 C8 124.5(7) . . ? C7 N1 Pt 125.7(6) . . ? C8 N1 Pt 108.9(5) . . ? C10 N2 C11 112.4(11) . . ? C10 N2 C9 117.5(10) . . ? C11 N2 C9 114.0(9) . . ? C10 N2 Pt 97.3(10) . . ? C11 N2 Pt 110.9(7) . . ? C9 N2 Pt 102.7(6) . . ? C2 C1 C6 122.0(10) . . ? C2 C1 H1 119.0 . . ? C6 C1 H1 119.0 . . ? C1 C2 C3 123.4(11) . . ? C1 C2 H2 118.3 . . ? C3 C2 H2 118.3 . . ? C4 C3 C2 118.3(9) . . ? C4 C3 H3 120.8 . . ? C2 C3 H3 120.8 . . ? C3 C4 C5 117.7(9) . . ? C3 C4 H4 121.2 . . ? C5 C4 H4 121.2 . . ? C6 C5 C4 121.4(10) . . ? C6 C5 H5 119.3 . . ? C4 C5 H5 119.3 . . ? C5 C6 C1 116.3(9) . . ? C5 C6 C7 125.2(9) . . ? C1 C6 C7 116.0(8) . . ? N1 C7 C6 121.7(8) . . ? N1 C7 H7 119.2 . . ? C6 C7 H7 119.2 . . ? C9 C8 N1 102.9(7) . . ? C9 C8 H8 111.2 . . ? N1 C8 H8 111.2 . . ? C9 C8 H8A 111.2 . . ? N1 C8 H8A 111.2 . . ? H8 C8 H8A 109.1 . . ? N2 C9 C8 113.5(8) . . ? N2 C9 H9 108.9 . . ? C8 C9 H9 108.9 . . ? N2 C9 H9A 108.9 . . ? C8 C9 H9A 108.9 . . ? H9 C9 H9A 107.7 . . ? N2 C10 Pt 53.8(8) . . ? N2 C10 H10 109.5 . . ? Pt C10 H10 82.7 . . ? N2 C10 H10A 109.5 . . ? Pt C10 H10A 76.3 . . ? H10 C10 H10A 109.5 . . ? N2 C10 H10B 109.5 . . ? Pt C10 H10B 162.7 . . ? H10 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? N2 C11 H11 109.5 . . ? N2 C11 H11A 109.5 . . ? H11 C11 H11A 109.5 . . ? N2 C11 H11B 109.5 . . ? H11 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? _diffrn_measured_fraction_theta_max 0.950 _diffrn_reflns_theta_full 30.05 _diffrn_measured_fraction_theta_full 0.950 _refine_diff_density_max 0.588 _refine_diff_density_min -0.624 _refine_diff_density_rms 0.230 #===END data_compound_[PtCl2(C6H5CH=NCH2CH2NMe2)] _database_code_CSD 212049 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety [PtCl2(C6H5CH=NCH2CH2NMe2)] _chemical_formula_sum 'C11 H15 Cl N2 Pt' _chemical_formula_weight 405.79 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 Orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.485(2) _cell_length_b 10.592(2) _cell_length_c 17.624(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1210.6(7) _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 prism _exptl_crystal_colour red _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.449 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 760 _exptl_absorpt_coefficient_mu 11.781 _exptl_absorpt_correction_type 'phi scan' #_exptl_absorpt_correction_T_min 0.62 para 19 0.86 #para 6 _exptl_absorpt_correction_T_max 0.86 0.95 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Enraf-Nonius CAD4' _diffrn_measurement_method '\w/2\Q scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time '120 min' _diffrn_standards_decay_% 0 _diffrn_reflns_number 7009 _diffrn_reflns_av_R_equivalents 0.0697 _diffrn_reflns_av_sigmaI/netI 0.2532 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 29.96 _reflns_number_total 3467 _reflns_number_gt 1590 _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^)+(0.0084P)^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_extinction_expression Fc _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(3) _refine_ls_number_reflns 3467 _refine_ls_number_parameters 136 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1948 _refine_ls_R_factor_gt 0.0534 _refine_ls_wR_factor_ref 0.0931 _refine_ls_wR_factor_gt 0.0704 _refine_ls_goodness_of_fit_ref 0.918 _refine_ls_restrained_S_all 0.918 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.11217(9) 0.86160(5) 0.86207(3) 0.03768(15) Uani 1 d . . . Cl Cl 0.4066(8) 0.9340(3) 0.8044(2) 0.0576(10) Uani 1 d . . . N1 N -0.145(2) 0.8064(10) 0.9073(7) 0.052(3) Uani 1 d . . . N2 N 0.0363(18) 0.7142(10) 0.7808(6) 0.038(3) Uani 1 d . . . C1 C 0.107(3) 0.9834(13) 0.9494(6) 0.043(4) Uani 1 d . . . C2 C 0.255(3) 1.0714(15) 0.9746(10) 0.064(5) Uani 1 d . . . H2 H 0.3815 1.0766 0.9502 0.077 Uiso 1 calc R . . C3 C 0.212(3) 1.1517(19) 1.0366(8) 0.061(5) Uani 1 d . . . H3 H 0.3059 1.2139 1.0508 0.073 Uiso 1 calc R . . C4 C 0.029(4) 1.136(2) 1.0759(8) 0.080(7) Uani 1 d . . . H4 H 0.0070 1.1861 1.1186 0.097 Uiso 1 calc R . . C5 C -0.127(4) 1.0489(15) 1.0549(9) 0.067(5) Uani 1 d . . . H5 H -0.2518 1.0419 1.0802 0.080 Uiso 1 calc R . . C6 C -0.072(2) 0.9720(13) 0.9903(8) 0.039(4) Uani 1 d . . . C7 C -0.213(2) 0.8745(16) 0.9658(8) 0.060(5) Uani 1 d . . . H7 H -0.3401 0.8605 0.9887 0.072 Uiso 1 calc R . . C8 C -0.258(2) 0.7028(12) 0.8737(9) 0.049(4) Uani 1 d . . . H8 H -0.3673 0.7340 0.8410 0.058 Uiso 1 calc R . . H8A H -0.3187 0.6497 0.9126 0.058 Uiso 1 calc R . . C9 C -0.097(3) 0.6294(14) 0.8276(8) 0.059(4) Uani 1 d . . . H9 H -0.0104 0.5814 0.8620 0.071 Uiso 1 calc R . . H9A H -0.1666 0.5700 0.7945 0.071 Uiso 1 calc R . . C10 C 0.221(3) 0.6368(14) 0.7522(8) 0.065(5) Uani 1 d . . . H10 H 0.2967 0.6049 0.7948 0.078 Uiso 1 calc R . . H10A H 0.3085 0.6897 0.7220 0.078 Uiso 1 calc R . . H10A' H 0.1718 0.5676 0.7220 0.078 Uiso 1 calc R . . C11 C -0.068(3) 0.7624(13) 0.7159(8) 0.051(5) Uani 1 d . . . H11 H 0.0228 0.8176 0.6884 0.061 Uiso 1 calc R . . H11A H -0.1877 0.8085 0.7318 0.061 Uiso 1 calc R . . H11A' H -0.1088 0.6937 0.6838 0.061 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 0.0362(2) 0.0370(2) 0.0399(2) 0.0058(3) -0.0024(3) -0.0024(3) Cl 0.043(2) 0.064(2) 0.066(3) 0.013(2) 0.008(3) 0.001(2) N1 0.039(9) 0.049(7) 0.067(8) -0.009(6) -0.011(8) 0.015(7) N2 0.039(8) 0.033(6) 0.042(7) 0.016(6) -0.002(6) -0.008(5) C1 0.034(8) 0.076(10) 0.019(7) 0.024(6) -0.011(8) -0.011(11) C2 0.051(12) 0.053(10) 0.087(14) 0.002(11) 0.002(10) -0.007(9) C3 0.080(13) 0.062(12) 0.040(10) -0.013(10) 0.003(9) 0.011(11) C4 0.15(2) 0.064(11) 0.025(9) -0.002(11) -0.003(11) 0.016(15) C5 0.066(13) 0.070(11) 0.065(12) 0.009(9) 0.020(13) 0.011(13) C6 0.037(11) 0.044(8) 0.036(8) 0.010(7) 0.004(7) -0.017(7) C7 0.065(12) 0.063(12) 0.054(10) 0.036(10) 0.000(9) 0.003(11) C8 0.044(10) 0.040(8) 0.062(11) 0.010(9) -0.002(9) -0.016(7) C9 0.076(12) 0.040(8) 0.061(9) 0.007(8) -0.026(11) 0.012(12) C10 0.091(13) 0.034(8) 0.069(11) 0.007(10) -0.002(10) 0.020(10) C11 0.049(13) 0.048(9) 0.055(10) -0.003(7) -0.023(9) -0.008(8) _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 1.936(14) . ? Pt C1 2.008(14) . ? Pt N2 2.176(11) . ? Pt Cl 2.295(5) . ? N1 C7 1.333(18) . ? N1 C8 1.449(16) . ? N2 C11 1.422(15) . ? N2 C9 1.494(19) . ? N2 C10 1.533(18) . ? C1 C6 1.37(2) . ? C1 C2 1.41(2) . ? C2 C3 1.41(2) . ? C2 H2 0.9300 . ? C3 C4 1.39(2) . ? C3 H3 0.9300 . ? C4 C5 1.42(3) . ? C4 H4 0.9300 . ? C5 C6 1.444(18) . ? C5 H5 0.9300 . ? C6 C7 1.45(2) . ? C7 H7 0.9300 . ? C8 C9 1.54(2) . ? C8 H8 0.9700 . ? C8 H8A 0.9700 . ? C9 H9 0.9700 . ? C9 H9A 0.9700 . ? C10 H10 0.9600 . ? C10 H10A 0.9600 . ? C10 H10A 0.9600 . ? C11 H11 0.9600 . ? C11 H11A 0.9600 . ? C11 H11A 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 Pt C1 82.2(6) . . ? N1 Pt N2 82.0(5) . . ? C1 Pt N2 164.2(6) . . ? N1 Pt Cl 177.0(3) . . ? C1 Pt Cl 97.9(5) . . ? N2 Pt Cl 97.8(3) . . ? C7 N1 C8 123.8(14) . . ? C7 N1 Pt 116.2(10) . . ? C8 N1 Pt 119.8(10) . . ? C11 N2 C9 112.7(12) . . ? C11 N2 C10 107.4(11) . . ? C9 N2 C10 108.1(11) . . ? C11 N2 Pt 112.2(8) . . ? C9 N2 Pt 101.4(8) . . ? C10 N2 Pt 115.0(8) . . ? C6 C1 C2 117.9(14) . . ? C6 C1 Pt 111.1(11) . . ? C2 C1 Pt 131.0(14) . . ? C1 C2 C3 120.7(17) . . ? C1 C2 H2 119.6 . . ? C3 C2 H2 119.6 . . ? C4 C3 C2 118.9(19) . . ? C4 C3 H3 120.6 . . ? C2 C3 H3 120.6 . . ? C3 C4 C5 123.8(18) . . ? C3 C4 H4 118.1 . . ? C5 C4 H4 118.1 . . ? C4 C5 C6 113.5(17) . . ? C4 C5 H5 123.2 . . ? C6 C5 H5 123.2 . . ? C1 C6 C5 124.9(15) . . ? C1 C6 C7 116.2(13) . . ? C5 C6 C7 118.8(15) . . ? N1 C7 C6 114.0(14) . . ? N1 C7 H7 123.0 . . ? C6 C7 H7 123.0 . . ? N1 C8 C9 104.6(12) . . ? N1 C8 H8 110.8 . . ? C9 C8 H8 110.8 . . ? N1 C8 H8A 110.8 . . ? C9 C8 H8A 110.8 . . ? H8 C8 H8A 108.9 . . ? N2 C9 C8 112.4(11) . . ? N2 C9 H9 109.1 . . ? C8 C9 H9 109.1 . . ? N2 C9 H9A 109.1 . . ? C8 C9 H9A 109.1 . . ? H9 C9 H9A 107.9 . . ? N2 C10 H10 109.5 . . ? N2 C10 H10A 109.5 . . ? H10 C10 H10A 109.5 . . ? N2 C10 H10A 109.5 . . ? H10 C10 H10A 109.5 . . ? H10A C10 H10A 109.5 . . ? N2 C11 H11 109.5 . . ? N2 C11 H11A 109.5 . . ? H11 C11 H11A 109.5 . . ? N2 C11 H11A 109.5 . . ? H11 C11 H11A 109.5 . . ? H11A C11 H11A 109.5 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 29.96 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.733 _refine_diff_density_min -0.739 _refine_diff_density_rms 0.248