Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Bokach, Nadezhda A.' 'Haukka, Matti' 'Kukushkin, Vadim Yu.' 'Kuznetsov, Maxim L.' 'Luzyanin, Konstantin V.' 'Pombeiro, Armando J. L.' _publ_contact_author_name 'Prof Armando J. L. Pombeiro' _publ_contact_author_address ; Centro de Quimica Estrutural Complexo I Instituto Superior Tecnico Av. Rovisco Pais Lisbon 1049-001 PORTUGAL ; _publ_contact_author_email 'POMBEIRO@IST.UTL.PT' _publ_section_title ; Platinum(IV)-mediated Hydrolysis of Nitriles Giving Metal-bound Iminols: a Synthetic, Structrual and Theorectical Study ; data_structure_2 _database_code_CSD 170791 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common structure_2 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C6 H14 Cl4 N2 O2 Pt' _chemical_formula_weight 483.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 'P 21/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 5.93160(10) _cell_length_b 8.9649(3) _cell_length_c 12.2271(4) _cell_angle_alpha 90.00 _cell_angle_beta 102.5080(10) _cell_angle_gamma 90.00 _cell_volume 634.76(3) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'needle' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.528 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 452 _exptl_absorpt_coefficient_mu 11.877 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.15111 _exptl_absorpt_correction_T_max 0.20797 _exptl_absorpt_process_details 'Xprep in Shelxtl v. 5.1 (Bruker AXS, 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type 'KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method 'CCD' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8702 _diffrn_reflns_av_R_equivalents 0.0360 _diffrn_reflns_av_sigmaI/netI 0.0246 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 4.10 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1110 _reflns_number_gt 1008 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius, 1999)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997-2001)' _computing_publication_material 'SHELXL-97' _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^)+(0.0212P)^2^+3.9081P] 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 1110 _refine_ls_number_parameters 71 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0293 _refine_ls_R_factor_gt 0.0262 _refine_ls_wR_factor_ref 0.0670 _refine_ls_wR_factor_gt 0.0657 _refine_ls_goodness_of_fit_ref 1.240 _refine_ls_restrained_S_all 1.240 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.0000 0.0000 0.0000 0.01817(15) Uani 1 2 d S . . Cl1 Cl -0.2629(3) 0.18837(19) -0.06508(14) 0.0252(4) Uani 1 1 d . . . Cl2 Cl 0.2443(3) 0.17437(19) 0.10540(14) 0.0268(4) Uani 1 1 d . . . N1 N 0.1615(10) 0.0415(6) -0.1254(5) 0.0236(12) Uani 1 1 d . . . H1 H 0.3068 0.0609 -0.0944 0.028 Uiso 1 1 calc R . . C1 C 0.1428(19) 0.0506(10) -0.2223(7) 0.049(3) Uani 1 1 d . . . O1 O -0.0940(14) -0.0003(8) -0.2829(7) 0.066(2) Uani 1 1 d . . . C2 C 0.2723(12) 0.0945(8) -0.3063(5) 0.0247(15) Uani 1 1 d . . . H2A H 0.4263 0.1319 -0.2681 0.030 Uiso 1 1 calc R . . H2B H 0.1899 0.1765 -0.3526 0.030 Uiso 1 1 calc R . . C3 C 0.3015(17) -0.0346(9) -0.3812(7) 0.042(2) Uani 1 1 d . . . H3A H 0.3890 -0.1143 -0.3360 0.064 Uiso 1 1 calc R . . H3B H 0.3853 -0.0010 -0.4376 0.064 Uiso 1 1 calc R . . H3C H 0.1493 -0.0724 -0.4187 0.064 Uiso 1 1 calc R . . H2 H -0.1500 -0.0601 -0.2393 0.050 Uiso 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 Pt1 0.0203(2) 0.0193(2) 0.0174(2) -0.00144(14) 0.00943(14) -0.00312(14) Cl1 0.0244(9) 0.0236(8) 0.0284(8) 0.0015(7) 0.0078(6) 0.0025(6) Cl2 0.0267(9) 0.0294(9) 0.0261(8) -0.0059(7) 0.0094(6) -0.0108(7) N1 0.025(3) 0.020(3) 0.028(3) -0.001(2) 0.012(2) -0.004(2) C1 0.092(8) 0.029(4) 0.037(5) 0.010(4) 0.035(5) 0.030(5) O1 0.058(5) 0.080(6) 0.060(5) 0.003(4) 0.011(4) -0.013(4) C2 0.024(4) 0.029(4) 0.021(3) 0.002(3) 0.004(3) 0.001(3) C3 0.067(6) 0.036(5) 0.032(4) 0.002(4) 0.030(4) 0.003(4) _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 2.011(6) . ? Pt1 N1 2.011(6) 3 ? Pt1 Cl1 2.3192(16) . ? Pt1 Cl1 2.3192(16) 3 ? Pt1 Cl2 2.3229(16) . ? Pt1 Cl2 2.3229(16) 3 ? N1 C1 1.169(10) . ? N1 H1 0.8800 . ? C1 C2 1.464(11) . ? C1 O1 1.510(14) . ? O1 H2 0.8712 . ? C2 C3 1.509(10) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? 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 N1 180.0 . 3 ? N1 Pt1 Cl1 89.98(17) . . ? N1 Pt1 Cl1 90.02(17) 3 . ? N1 Pt1 Cl1 90.02(17) . 3 ? N1 Pt1 Cl1 89.98(17) 3 3 ? Cl1 Pt1 Cl1 180.0 . 3 ? N1 Pt1 Cl2 87.44(17) . . ? N1 Pt1 Cl2 92.56(17) 3 . ? Cl1 Pt1 Cl2 89.58(6) . . ? Cl1 Pt1 Cl2 90.42(6) 3 . ? N1 Pt1 Cl2 92.56(17) . 3 ? N1 Pt1 Cl2 87.44(17) 3 3 ? Cl1 Pt1 Cl2 90.42(6) . 3 ? Cl1 Pt1 Cl2 89.58(6) 3 3 ? Cl2 Pt1 Cl2 180.0 . 3 ? C1 N1 Pt1 146.0(7) . . ? C1 N1 H1 107.0 . . ? Pt1 N1 H1 107.0 . . ? N1 C1 C2 141.4(11) . . ? N1 C1 O1 110.5(8) . . ? C2 C1 O1 108.1(7) . . ? C1 O1 H2 108.8 . . ? C1 C2 C3 111.5(7) . . ? C1 C2 H2A 109.3 . . ? C3 C2 H2A 109.3 . . ? C1 C2 H2B 109.3 . . ? C3 C2 H2B 109.3 . . ? H2A C2 H2B 108.0 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 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 N1 C1 -105(100) 3 . . . ? Cl1 Pt1 N1 C1 -56.6(10) . . . . ? Cl1 Pt1 N1 C1 123.4(10) 3 . . . ? Cl2 Pt1 N1 C1 -146.2(10) . . . . ? Cl2 Pt1 N1 C1 33.8(10) 3 . . . ? Pt1 N1 C1 C2 173.1(7) . . . . ? Pt1 N1 C1 O1 -7.2(14) . . . . ? N1 C1 C2 C3 118.5(12) . . . . ? O1 C1 C2 C3 -61.2(9) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H2 Cl2 0.87 2.11 2.963(8) 167.3 3 N1 H1 Cl1 0.88 2.75 3.584(6) 158.9 1_655 C2 H2A Cl1 0.99 2.80 3.673(7) 147.4 1_655 C3 H3C O1 0.98 2.51 2.875(12) 101.9 . _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.586 _refine_diff_density_min -1.022 _refine_diff_density_rms 0.162 #===END======================================================================== data_structure_3 _database_code_CSD 170792 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common structure_3 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C4.67 H11.33 Cl4 N2 O2 Pt' _chemical_formula_weight 464.38 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 'Tetragonal' _symmetry_space_group_name_H-M 'P41212' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 11.23740(10) _cell_length_b 11.23740(10) _cell_length_c 9.65760(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1219.55(2) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'block' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.529 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 861 _exptl_absorpt_coefficient_mu 12.358 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.2040 _exptl_absorpt_correction_T_max 0.2655 _exptl_absorpt_process_details 'Xprep in Shelxtl v. 5.1 (Bruker AXS, 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type 'KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method 'CCD' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14367 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_sigmaI/netI 0.0153 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 4.05 _diffrn_reflns_theta_max 25.96 _reflns_number_total 1195 _reflns_number_gt 1192 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius, 1999)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in SHELXTL v.5.1 (Bruker Axs, 1998)' _computing_publication_material 'SHELXL-97' _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^+1.1223P] 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 -0.013(6) _refine_ls_number_reflns 1195 _refine_ls_number_parameters 74 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0096 _refine_ls_R_factor_gt 0.0095 _refine_ls_wR_factor_ref 0.0249 _refine_ls_wR_factor_gt 0.0248 _refine_ls_goodness_of_fit_ref 1.170 _refine_ls_restrained_S_all 1.170 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.306197(8) 0.306197(8) 0.5000 0.01418(5) Uani 1 2 d S . . Cl1 Cl 0.44560(7) 0.17009(6) 0.57861(7) 0.02229(15) Uani 1 1 d . . . Cl2 Cl 0.44219(6) 0.37423(6) 0.33839(8) 0.02142(15) Uani 1 1 d . . . O1 O 0.3931(2) 0.0839(3) 0.2807(3) 0.0438(7) Uani 1 1 d . A . N1 N 0.2357(2) 0.1907(2) 0.3596(3) 0.0215(5) Uani 1 1 d . A . C1 C 0.2798(3) 0.1124(3) 0.2812(3) 0.0276(7) Uani 1 1 d . . . C2 C 0.2088(3) 0.0431(4) 0.1795(4) 0.0463(11) Uani 0.67 1 d P A 1 H2A H 0.1247 0.0653 0.1873 0.070 Uiso 0.67 1 calc PR A 1 H2B H 0.2177 -0.0421 0.1985 0.070 Uiso 0.67 1 calc PR A 1 H2C H 0.2371 0.0604 0.0856 0.070 Uiso 0.67 1 calc PR A 1 C22 C 0.2088(3) 0.0431(4) 0.1795(4) 0.0463(11) Uani 0.33 1 d PR A 2 H21 H 0.2312 0.0647 0.0836 0.056 Uiso 0.33 1 calc PR A 2 H22 H 0.1227 0.0582 0.1922 0.056 Uiso 0.33 1 calc PR A 2 C23 C 0.2415(11) -0.1011(11) 0.2120(13) 0.045(3) Uiso 0.33 1 d P A 2 H31 H 0.3255 -0.1081 0.2379 0.067 Uiso 0.33 1 calc PR A 2 H32 H 0.2263 -0.1487 0.1289 0.067 Uiso 0.33 1 calc PR A 2 H33 H 0.1917 -0.1301 0.2882 0.067 Uiso 0.33 1 calc PR A 2 H1 H 0.170(4) 0.201(3) 0.358(4) 0.035(11) Uiso 1 1 d . . . H2 H 0.442(4) 0.129(4) 0.347(5) 0.058(14) Uiso 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 Pt1 0.01478(6) 0.01478(6) 0.01297(7) -0.00019(4) 0.00019(4) -0.00283(5) Cl1 0.0279(4) 0.0183(4) 0.0206(3) -0.0004(3) -0.0041(3) 0.0043(3) Cl2 0.0157(3) 0.0255(4) 0.0230(4) 0.0063(3) 0.0042(3) -0.0031(3) O1 0.0247(13) 0.0611(17) 0.0454(17) -0.0272(14) -0.0046(11) 0.0065(12) N1 0.0157(13) 0.0295(14) 0.0191(12) -0.0046(10) 0.0022(10) -0.0061(11) C1 0.0231(17) 0.0389(19) 0.0209(16) -0.0107(13) 0.0055(12) -0.0065(13) C2 0.0269(19) 0.070(3) 0.042(2) -0.038(2) 0.0032(16) -0.0080(18) C22 0.0269(19) 0.070(3) 0.042(2) -0.038(2) 0.0032(16) -0.0080(18) _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 2.037(2) . ? Pt1 N1 2.037(2) 7_556 ? Pt1 Cl2 2.3143(7) 7_556 ? Pt1 Cl2 2.3143(7) . ? Pt1 Cl1 2.3173(7) . ? Pt1 Cl1 2.3173(7) 7_556 ? O1 C1 1.313(4) . ? O1 H2 0.98(5) . ? N1 C1 1.262(4) . ? N1 H1 0.75(4) . ? C1 C22 1.485(4) . ? C1 C2 1.485(4) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C22 C23 1.691(13) . ? C22 H21 0.9900 . ? C22 H22 0.9900 . ? C23 H31 0.9800 . ? C23 H32 0.9800 . ? C23 H33 0.9800 . ? 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 N1 87.00(14) . 7_556 ? N1 Pt1 Cl2 176.37(8) . 7_556 ? N1 Pt1 Cl2 91.05(7) 7_556 7_556 ? N1 Pt1 Cl2 91.05(7) . . ? N1 Pt1 Cl2 176.37(8) 7_556 . ? Cl2 Pt1 Cl2 91.06(4) 7_556 . ? N1 Pt1 Cl1 93.45(8) . . ? N1 Pt1 Cl1 87.49(8) 7_556 . ? Cl2 Pt1 Cl1 89.52(3) 7_556 . ? Cl2 Pt1 Cl1 89.58(3) . . ? N1 Pt1 Cl1 87.49(8) . 7_556 ? N1 Pt1 Cl1 93.45(8) 7_556 7_556 ? Cl2 Pt1 Cl1 89.58(3) 7_556 7_556 ? Cl2 Pt1 Cl1 89.52(3) . 7_556 ? Cl1 Pt1 Cl1 178.70(4) . 7_556 ? C1 O1 H2 114(3) . . ? C1 N1 Pt1 133.7(2) . . ? C1 N1 H1 119(3) . . ? Pt1 N1 H1 108(3) . . ? N1 C1 O1 123.5(3) . . ? N1 C1 C22 123.5(3) . . ? O1 C1 C22 113.0(3) . . ? N1 C1 C2 123.5(3) . . ? O1 C1 C2 113.0(3) . . ? C22 C1 C2 0.0(4) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? C1 C22 C23 105.2(5) . . ? C1 C22 H21 110.7 . . ? C23 C22 H21 110.7 . . ? C1 C22 H22 110.7 . . ? C23 C22 H22 110.7 . . ? H21 C22 H22 108.8 . . ? C22 C23 H31 109.5 . . ? C22 C23 H32 109.5 . . ? H31 C23 H32 109.5 . . ? C22 C23 H33 109.5 . . ? H31 C23 H33 109.5 . . ? H32 C23 H33 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 N1 C1 -125.1(4) 7_556 . . . ? Cl2 Pt1 N1 C1 177.4(10) 7_556 . . . ? Cl2 Pt1 N1 C1 51.9(3) . . . . ? Cl1 Pt1 N1 C1 -37.8(3) . . . . ? Cl1 Pt1 N1 C1 141.3(3) 7_556 . . . ? Pt1 N1 C1 O1 3.8(5) . . . . ? Pt1 N1 C1 C22 -176.1(3) . . . . ? Pt1 N1 C1 C2 -176.1(3) . . . . ? N1 C1 C22 C23 -128.1(5) . . . . ? O1 C1 C22 C23 52.0(6) . . . . ? C2 C1 C22 C23 0(100) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H2 Cl1 0.98(5) 2.29(5) 3.092(3) 139(4) . O1 H2 Cl2 0.98(5) 2.76(4) 3.356(3) 120(3) . _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.96 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.368 _refine_diff_density_min -0.308 _refine_diff_density_rms 0.061 #===END========================================================================