# 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 2013 ####################################################################### # # 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_monop _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C18 H20 Cl2 Cu N4 O12' _chemical_formula_sum 'C18 H20 Cl2 Cu N4 O12' _chemical_formula_weight 618.83 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall '-P 2ybc' 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 9.0019(4) _cell_length_b 8.0278(3) _cell_length_c 16.0297(7) _cell_angle_alpha 90.00 _cell_angle_beta 99.170(2) _cell_angle_gamma 90.00 _cell_volume 1143.59(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3516 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 27.63 _exptl_crystal_description rod _exptl_crystal_colour blue _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.797 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 560 _exptl_absorpt_coefficient_mu 1.263 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.629 _exptl_absorpt_correction_T_max 0.811 _exptl_absorpt_process_details 'SADABS; BRUKER; 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9539 _diffrn_reflns_av_R_equivalents 0.0341 _diffrn_reflns_av_sigmaI/netI 0.0402 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 28.38 _reflns_number_total 2850 _reflns_number_gt 2195 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0584P)^2^+1.4065P] 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 2850 _refine_ls_number_parameters 169 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0610 _refine_ls_R_factor_gt 0.0420 _refine_ls_wR_factor_ref 0.1208 _refine_ls_wR_factor_gt 0.1092 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _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 Cu1 Cu 0.5000 0.0000 1.0000 0.02403(16) Uani 1 2 d S . . Cl1 Cl 0.29180(8) 0.09744(8) 0.76405(4) 0.02683(18) Uani 1 1 d . . . O4 O 0.2869(5) 0.2642(4) 0.7369(2) 0.0893(13) Uani 1 1 d . . . O5 O 0.1585(3) 0.0100(3) 0.72752(17) 0.0475(7) Uani 1 1 d . . . O3 O 0.4198(3) 0.0199(4) 0.7379(2) 0.0664(10) Uani 1 1 d . . . O6 O 0.3117(3) 0.0927(4) 0.85455(14) 0.0465(6) Uani 1 1 d . . . O1 O 0.6758(2) -0.1129(2) 0.96616(13) 0.0262(4) Uani 1 1 d . . . O2 O 0.9008(2) -0.1700(3) 0.93369(13) 0.0289(5) Uani 1 1 d . . . N1 N 0.6040(3) 0.2184(3) 1.01795(15) 0.0212(5) Uani 1 1 d . . . C1 C 0.7819(3) -0.0705(3) 0.93086(17) 0.0207(5) Uani 1 1 d . . . C2 C 1.0014(3) -0.0987(4) 0.8799(2) 0.0337(7) Uani 1 1 d . . . H2A H 1.0026 -0.1669 0.8300 0.040 Uiso 1 1 calc R . . H2B H 1.1032 -0.0900 0.9104 0.040 Uiso 1 1 calc R . . C3 C 0.9370(4) 0.0729(4) 0.8556(2) 0.0369(7) Uani 1 1 d . . . H3A H 1.0028 0.1606 0.8817 0.044 Uiso 1 1 calc R . . H3B H 0.9197 0.0882 0.7948 0.044 Uiso 1 1 calc R . . N2 N 0.7968(3) 0.0687(3) 0.88911(15) 0.0229(5) Uani 1 1 d . . . C5 C 0.6838(3) 0.1993(3) 0.87968(18) 0.0255(6) Uani 1 1 d . . . H5A H 0.5857 0.1507 0.8603 0.031 Uiso 1 1 calc R . . H5B H 0.7050 0.2779 0.8372 0.031 Uiso 1 1 calc R . . C6 C 0.6805(3) 0.2899(3) 0.96136(17) 0.0205(5) Uani 1 1 d . . . C7 C 0.5985(3) 0.2958(4) 1.09161(19) 0.0289(6) Uani 1 1 d . . . H7 H 0.5459 0.2459 1.1304 0.035 Uiso 1 1 calc R . . C8 C 0.6678(4) 0.4461(4) 1.1118(2) 0.0331(7) Uani 1 1 d . . . H8 H 0.6625 0.4969 1.1634 0.040 Uiso 1 1 calc R . . C9 C 0.7453(4) 0.5203(4) 1.0543(2) 0.0355(8) Uani 1 1 d . . . H9 H 0.7926 0.6225 1.0664 0.043 Uiso 1 1 calc R . . C10 C 0.7521(4) 0.4419(4) 0.9786(2) 0.0310(7) Uani 1 1 d . . . H10 H 0.8043 0.4904 0.9392 0.037 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 Cu1 0.0235(3) 0.0191(2) 0.0333(3) -0.00502(18) 0.0160(2) -0.00528(17) Cl1 0.0319(4) 0.0271(3) 0.0222(4) -0.0043(2) 0.0067(3) -0.0036(3) O4 0.149(4) 0.0346(15) 0.065(2) 0.0081(14) -0.042(2) -0.0080(19) O5 0.0310(13) 0.0678(18) 0.0464(15) -0.0238(12) 0.0149(11) -0.0170(12) O3 0.0372(15) 0.104(3) 0.0632(19) -0.0451(18) 0.0230(14) -0.0156(15) O6 0.0485(15) 0.0691(18) 0.0234(12) 0.0019(11) 0.0105(11) -0.0069(13) O1 0.0286(10) 0.0213(9) 0.0333(11) 0.0022(8) 0.0186(9) -0.0004(8) O2 0.0245(10) 0.0327(11) 0.0321(12) 0.0037(9) 0.0125(9) 0.0057(8) N1 0.0219(11) 0.0187(10) 0.0245(12) -0.0032(8) 0.0082(9) -0.0030(8) C1 0.0225(13) 0.0211(12) 0.0184(13) -0.0041(10) 0.0037(10) -0.0022(10) C2 0.0244(15) 0.0408(17) 0.0391(18) -0.0026(13) 0.0146(13) -0.0010(13) C3 0.0269(16) 0.0448(18) 0.043(2) 0.0053(15) 0.0183(14) -0.0052(14) N2 0.0240(12) 0.0235(11) 0.0234(12) -0.0004(9) 0.0104(10) -0.0035(9) C5 0.0291(14) 0.0231(13) 0.0238(15) 0.0046(10) 0.0033(11) -0.0009(11) C6 0.0191(12) 0.0182(12) 0.0243(14) 0.0033(10) 0.0044(11) 0.0007(9) C7 0.0315(16) 0.0279(14) 0.0297(16) -0.0048(11) 0.0125(13) -0.0019(12) C8 0.0372(17) 0.0283(14) 0.0343(17) -0.0119(13) 0.0076(14) -0.0018(12) C9 0.0412(18) 0.0194(14) 0.046(2) -0.0069(12) 0.0064(16) -0.0099(12) C10 0.0363(17) 0.0217(13) 0.0359(17) 0.0051(12) 0.0090(14) -0.0058(12) _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 Cu1 O1 1.9731(19) . ? Cu1 O1 1.9731(19) 3_657 ? Cu1 N1 1.987(2) 3_657 ? Cu1 N1 1.987(2) . ? Cl1 O4 1.407(3) . ? Cl1 O3 1.430(3) . ? Cl1 O5 1.432(2) . ? Cl1 O6 1.434(2) . ? O1 C1 1.234(3) . ? O2 C1 1.330(3) . ? O2 C2 1.463(4) . ? N1 C7 1.342(4) . ? N1 C6 1.351(3) . ? C1 N2 1.320(4) . ? C2 C3 1.521(5) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 N2 1.449(4) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? N2 C5 1.452(4) . ? C5 C6 1.502(4) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 C10 1.387(4) . ? C7 C8 1.373(4) . ? C7 H7 0.9300 . ? C8 C9 1.377(5) . ? C8 H8 0.9300 . ? C9 C10 1.377(5) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? 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 O1 Cu1 O1 180.00(0) . 3_657 ? O1 Cu1 N1 86.25(8) . 3_657 ? O1 Cu1 N1 93.75(8) 3_657 3_657 ? O1 Cu1 N1 93.75(8) . . ? O1 Cu1 N1 86.25(8) 3_657 . ? N1 Cu1 N1 180.00(0) 3_657 . ? O4 Cl1 O3 108.1(2) . . ? O4 Cl1 O5 110.9(2) . . ? O3 Cl1 O5 109.17(16) . . ? O4 Cl1 O6 109.33(19) . . ? O3 Cl1 O6 107.97(18) . . ? O5 Cl1 O6 111.24(16) . . ? C1 O1 Cu1 135.49(18) . . ? C1 O2 C2 108.4(2) . . ? C7 N1 C6 119.2(2) . . ? C7 N1 Cu1 116.96(19) . . ? C6 N1 Cu1 123.80(18) . . ? O1 C1 N2 127.9(3) . . ? O1 C1 O2 119.8(2) . . ? N2 C1 O2 112.3(2) . . ? O2 C2 C3 105.0(2) . . ? O2 C2 H2A 110.8 . . ? C3 C2 H2A 110.8 . . ? O2 C2 H2B 110.8 . . ? C3 C2 H2B 110.8 . . ? H2A C2 H2B 108.8 . . ? N2 C3 C2 101.7(2) . . ? N2 C3 H3A 111.4 . . ? C2 C3 H3A 111.4 . . ? N2 C3 H3B 111.4 . . ? C2 C3 H3B 111.4 . . ? H3A C3 H3B 109.3 . . ? C1 N2 C3 111.9(2) . . ? C1 N2 C5 122.5(2) . . ? C3 N2 C5 125.6(2) . . ? N2 C5 C6 111.7(2) . . ? N2 C5 H5A 109.3 . . ? C6 C5 H5A 109.3 . . ? N2 C5 H5B 109.3 . . ? C6 C5 H5B 109.3 . . ? H5A C5 H5B 107.9 . . ? N1 C6 C10 120.7(3) . . ? N1 C6 C5 117.5(2) . . ? C10 C6 C5 121.8(3) . . ? N1 C7 C8 122.3(3) . . ? N1 C7 H7 118.8 . . ? C8 C7 H7 118.8 . . ? C7 C8 C9 118.8(3) . . ? C7 C8 H8 120.6 . . ? C9 C8 H8 120.6 . . ? C10 C9 C8 119.4(3) . . ? C10 C9 H9 120.3 . . ? C8 C9 H9 120.3 . . ? C9 C10 C6 119.6(3) . . ? C9 C10 H10 120.2 . . ? C6 C10 H10 120.2 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 28.38 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.869 _refine_diff_density_min -0.599 _refine_diff_density_rms 0.093 _database_code_depnum_ccdc_archive 'CCDC 956432' ####################################################################### # # 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_trpp-1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C11 H16 Cl2 N2 O3 Pt S).0.5(H2O)' _chemical_formula_sum 'C11 H17 Cl2 N2 O3.50 Pt S' _chemical_formula_weight 531.32 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.1277(17) _cell_length_b 13.281(3) _cell_length_c 14.755(3) _cell_angle_alpha 97.093(4) _cell_angle_beta 94.263(4) _cell_angle_gamma 96.436(4) _cell_volume 1564.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9925 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 26.36 _exptl_crystal_description Needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.68 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.256 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1012.00 _exptl_absorpt_coefficient_mu 9.455 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.024 _exptl_absorpt_correction_T_max 0.225 _exptl_absorpt_process_details 'SADABS; BRUKER; 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 23983 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_sigmaI/netI 0.0300 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 26.40 _reflns_number_total 6388 _reflns_number_gt 6022 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0208P)^2^+2.8944P] 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 0.00056(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6388 _refine_ls_number_parameters 375 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0211 _refine_ls_R_factor_gt 0.0192 _refine_ls_wR_factor_ref 0.0507 _refine_ls_wR_factor_gt 0.0495 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.003 _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 0.885653(14) 0.330667(9) 0.551072(7) 0.00992(5) Uani 1 1 d . . . Pt2 Pt 0.387836(14) 0.813870(9) 0.980547(7) 0.00955(5) Uani 1 1 d . . . N1 N 0.6923(3) 0.3418(2) 0.45609(18) 0.0123(5) Uani 1 1 d . . . N2 N 0.5244(4) 0.0711(2) 0.3846(2) 0.0203(6) Uani 1 1 d . . . O3 O 0.3164(3) -0.05241(19) 0.34886(17) 0.0209(5) Uani 1 1 d . . . N4 N 0.1353(4) 0.6286(2) 0.83279(18) 0.0151(6) Uani 1 1 d . . . O6 O 0.1221(4) 0.49211(19) 0.90553(16) 0.0253(6) Uani 1 1 d . . . N3 N 0.2150(3) 0.8659(2) 0.89546(17) 0.0120(5) Uani 1 1 d . . . Cl1 Cl 0.69903(10) 0.33235(7) 0.66110(5) 0.01768(17) Uani 1 1 d . . . Cl2 Cl 1.06226(11) 0.34429(7) 0.43753(5) 0.02184(18) Uani 1 1 d . . . Cl3 Cl 0.17428(10) 0.76815(7) 1.06714(5) 0.01717(17) Uani 1 1 d . . . Cl4 Cl 0.58929(10) 0.86966(7) 0.88904(5) 0.01906(17) Uani 1 1 d . . . S2 S 0.57250(10) 0.75532(6) 1.07256(5) 0.01272(16) Uani 1 1 d . . . S1 S 1.08940(10) 0.31441(6) 0.65491(5) 0.01298(16) Uani 1 1 d . . . O2 O 0.3059(4) 0.0605(2) 0.4738(2) 0.0361(7) Uani 1 1 d . . . O1 O 1.1574(3) 0.4069(2) 0.71713(16) 0.0228(5) Uani 1 1 d . . . O1S O 0.0406(10) 0.9817(7) 0.5590(5) 0.157(3) Uani 1 1 d . . . O4 O 0.6563(3) 0.82847(19) 1.14962(16) 0.0209(5) Uani 1 1 d . . . O5 O 0.3749(4) 0.5749(2) 0.89408(18) 0.0293(6) Uani 1 1 d . . . C1 C 0.6693(5) 0.4353(3) 0.4340(2) 0.0204(7) Uani 1 1 d . . . H1 H 0.7420 0.4916 0.4616 0.024 Uiso 1 1 calc R . . C2 C 0.5424(5) 0.4498(3) 0.3722(3) 0.0250(8) Uani 1 1 d . . . H2 H 0.5289 0.5149 0.3581 0.030 Uiso 1 1 calc R . . C3 C 0.4355(4) 0.3661(3) 0.3313(2) 0.0219(8) Uani 1 1 d . . . H3 H 0.3478 0.3742 0.2897 0.026 Uiso 1 1 calc R . . C4 C 0.4590(4) 0.2700(3) 0.3526(2) 0.0194(7) Uani 1 1 d . . . H4 H 0.3874 0.2130 0.3252 0.023 Uiso 1 1 calc R . . C5 C 0.5895(4) 0.2588(2) 0.4148(2) 0.0134(6) Uani 1 1 d . . . C6 C 0.6244(5) 0.1563(3) 0.4413(2) 0.0222(8) Uani 1 1 d . . . H6A H 0.7410 0.1494 0.4363 0.027 Uiso 1 1 calc R . . H6B H 0.6028 0.1540 0.5049 0.027 Uiso 1 1 calc R . . C7 C 0.5825(4) 0.0091(3) 0.3081(2) 0.0197(7) Uani 1 1 d . . . H7A H 0.6787 -0.0227 0.3273 0.024 Uiso 1 1 calc R . . H7B H 0.6096 0.0491 0.2593 0.024 Uiso 1 1 calc R . . C8 C 0.4312(5) -0.0697(3) 0.2789(2) 0.0196(7) Uani 1 1 d . . . H8A H 0.3810 -0.0605 0.2192 0.024 Uiso 1 1 calc R . . H8B H 0.4621 -0.1384 0.2758 0.024 Uiso 1 1 calc R . . C9 C 0.3782(5) 0.0297(3) 0.4086(2) 0.0207(7) Uani 1 1 d . . . C10 C 1.0224(5) 0.2160(3) 0.7191(3) 0.0248(8) Uani 1 1 d . . . H10A H 1.1129 0.2047 0.7607 0.037 Uiso 1 1 calc R . . H10B H 0.9856 0.1542 0.6782 0.037 Uiso 1 1 calc R . . H10C H 0.9322 0.2355 0.7531 0.037 Uiso 1 1 calc R . . C11 C 1.2573(4) 0.2619(3) 0.6051(3) 0.0234(8) Uani 1 1 d . . . H11A H 1.3106 0.3095 0.5692 0.035 Uiso 1 1 calc R . . H11B H 1.2165 0.1993 0.5663 0.035 Uiso 1 1 calc R . . H11C H 1.3359 0.2485 0.6526 0.035 Uiso 1 1 calc R . . C12 C 0.1648(4) 0.9569(2) 0.9216(2) 0.0152(7) Uani 1 1 d . . . H12 H 0.2110 0.9942 0.9769 0.018 Uiso 1 1 calc R . . C13 C 0.0468(4) 0.9974(3) 0.8693(2) 0.0184(7) Uani 1 1 d . . . H13 H 0.0131 1.0604 0.8892 0.022 Uiso 1 1 calc R . . C14 C -0.0199(5) 0.9420(3) 0.7866(2) 0.0200(7) Uani 1 1 d . . . H14 H -0.0994 0.9674 0.7500 0.024 Uiso 1 1 calc R . . C15 C 0.0329(4) 0.8483(3) 0.7590(2) 0.0174(7) Uani 1 1 d . . . H15 H -0.0106 0.8106 0.7033 0.021 Uiso 1 1 calc R . . C16 C 0.1508(4) 0.8107(2) 0.8143(2) 0.0126(6) Uani 1 1 d . . . C17 C 0.2096(4) 0.7085(2) 0.7857(2) 0.0152(7) Uani 1 1 d . . . H17A H 0.1831 0.6896 0.7202 0.018 Uiso 1 1 calc R . . H17B H 0.3295 0.7148 0.7979 0.018 Uiso 1 1 calc R . . C18 C -0.0374(4) 0.5854(3) 0.8128(2) 0.0177(7) Uani 1 1 d . . . H18A H -0.0620 0.5581 0.7485 0.021 Uiso 1 1 calc R . . H18B H -0.1118 0.6355 0.8293 0.021 Uiso 1 1 calc R . . C19 C -0.0490(5) 0.5001(3) 0.8742(2) 0.0238(8) Uani 1 1 d . . . H19A H -0.1127 0.5177 0.9256 0.029 Uiso 1 1 calc R . . H19B H -0.1013 0.4361 0.8397 0.029 Uiso 1 1 calc R . . C20 C 0.2256(5) 0.5676(3) 0.8774(2) 0.0193(7) Uani 1 1 d . . . C21 C 0.7252(4) 0.7021(3) 1.0085(2) 0.0207(7) Uani 1 1 d . . . H21A H 0.7930 0.7557 0.9857 0.031 Uiso 1 1 calc R . . H21B H 0.6717 0.6544 0.9579 0.031 Uiso 1 1 calc R . . H21C H 0.7937 0.6675 1.0471 0.031 Uiso 1 1 calc R . . C22 C 0.4863(5) 0.6448(3) 1.1172(2) 0.0192(7) Uani 1 1 d . . . H22A H 0.5725 0.6175 1.1511 0.029 Uiso 1 1 calc R . . H22B H 0.4367 0.5943 1.0676 0.029 Uiso 1 1 calc R . . H22C H 0.4030 0.6628 1.1571 0.029 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 0.00922(8) 0.01021(7) 0.00939(7) -0.00074(4) -0.00055(5) 0.00035(5) Pt2 0.00935(8) 0.00986(7) 0.00901(7) -0.00011(4) -0.00042(5) 0.00158(5) N1 0.0118(14) 0.0126(14) 0.0124(12) 0.0018(10) 0.0003(10) 0.0006(11) N2 0.0212(16) 0.0130(14) 0.0234(15) -0.0044(12) 0.0002(12) -0.0034(12) O3 0.0155(13) 0.0177(13) 0.0260(13) -0.0059(10) 0.0039(10) -0.0043(10) N4 0.0172(15) 0.0126(14) 0.0146(13) -0.0008(10) -0.0025(11) 0.0029(11) O6 0.0432(17) 0.0186(13) 0.0160(12) 0.0048(10) 0.0010(11) 0.0098(12) N3 0.0146(14) 0.0102(13) 0.0114(12) 0.0025(10) 0.0009(10) 0.0013(11) Cl1 0.0132(4) 0.0259(4) 0.0158(4) 0.0055(3) 0.0042(3) 0.0056(3) Cl2 0.0161(4) 0.0349(5) 0.0121(4) -0.0028(3) 0.0026(3) -0.0018(4) Cl3 0.0129(4) 0.0224(4) 0.0184(4) 0.0071(3) 0.0044(3) 0.0049(3) Cl4 0.0142(4) 0.0271(4) 0.0153(4) 0.0050(3) 0.0012(3) -0.0023(3) S2 0.0116(4) 0.0142(4) 0.0122(3) -0.0001(3) -0.0008(3) 0.0039(3) S1 0.0106(4) 0.0148(4) 0.0121(3) -0.0025(3) -0.0016(3) 0.0017(3) O2 0.0383(18) 0.0249(15) 0.0410(17) -0.0143(13) 0.0196(14) -0.0035(13) O1 0.0217(14) 0.0219(13) 0.0202(12) -0.0093(10) -0.0063(10) 0.0014(11) O1S 0.130(6) 0.214(9) 0.147(6) 0.080(6) 0.027(5) 0.039(6) O4 0.0199(13) 0.0203(13) 0.0197(12) -0.0036(10) -0.0103(10) 0.0055(11) O5 0.0310(17) 0.0236(14) 0.0303(14) -0.0058(11) -0.0155(12) 0.0128(12) C1 0.0225(19) 0.0137(17) 0.0239(17) 0.0013(13) -0.0015(14) 0.0012(14) C2 0.029(2) 0.0198(19) 0.0273(19) 0.0059(15) -0.0018(16) 0.0067(16) C3 0.0141(18) 0.031(2) 0.0222(17) 0.0069(15) -0.0009(14) 0.0060(15) C4 0.0127(17) 0.0243(19) 0.0188(16) -0.0005(14) -0.0018(13) -0.0025(14) C5 0.0134(16) 0.0146(16) 0.0113(14) -0.0001(12) 0.0025(12) -0.0011(13) C6 0.024(2) 0.0143(17) 0.0246(18) 0.0009(14) -0.0076(15) -0.0029(15) C7 0.0178(18) 0.0206(18) 0.0204(16) 0.0024(14) 0.0026(14) 0.0016(15) C8 0.0235(19) 0.0167(17) 0.0173(16) -0.0027(13) 0.0038(14) 0.0008(14) C9 0.0208(19) 0.0128(17) 0.0275(18) -0.0004(14) 0.0015(15) 0.0014(14) C10 0.0197(19) 0.030(2) 0.0262(18) 0.0139(16) -0.0053(15) 0.0021(16) C11 0.0115(18) 0.029(2) 0.0284(19) -0.0049(15) -0.0004(14) 0.0067(15) C12 0.0164(17) 0.0123(16) 0.0164(15) 0.0004(12) 0.0015(13) 0.0011(13) C13 0.0185(18) 0.0141(17) 0.0237(17) 0.0041(13) 0.0042(14) 0.0041(14) C14 0.0176(18) 0.0185(18) 0.0241(17) 0.0061(14) -0.0040(14) 0.0030(14) C15 0.0170(18) 0.0162(17) 0.0178(16) 0.0032(13) -0.0046(13) -0.0002(14) C16 0.0125(16) 0.0129(16) 0.0123(14) 0.0031(12) 0.0009(12) 0.0002(13) C17 0.0163(17) 0.0142(16) 0.0135(15) -0.0025(12) -0.0016(12) 0.0019(13) C18 0.0166(17) 0.0188(17) 0.0182(16) 0.0031(13) 0.0017(13) 0.0034(14) C19 0.032(2) 0.0204(19) 0.0202(17) 0.0051(14) 0.0081(15) 0.0024(16) C20 0.031(2) 0.0123(16) 0.0121(15) -0.0068(12) -0.0073(14) 0.0079(15) C21 0.0152(18) 0.027(2) 0.0221(17) 0.0039(14) 0.0046(14) 0.0105(15) C22 0.0227(19) 0.0187(18) 0.0181(16) 0.0059(13) 0.0012(14) 0.0067(15) _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 2.057(3) . ? Pt1 S1 2.2183(9) . ? Pt1 Cl2 2.2965(9) . ? Pt1 Cl1 2.3025(8) . ? Pt2 N3 2.049(3) . ? Pt2 S2 2.2182(8) . ? Pt2 Cl3 2.3019(9) . ? Pt2 Cl4 2.3145(9) . ? N1 C1 1.351(4) . ? N1 C5 1.355(4) . ? N2 C9 1.343(5) . ? N2 C6 1.450(4) . ? N2 C7 1.453(4) . ? O3 C9 1.339(4) . ? O3 C8 1.457(4) . ? N4 C20 1.349(4) . ? N4 C17 1.441(4) . ? N4 C18 1.450(5) . ? O6 C20 1.360(5) . ? O6 C19 1.452(5) . ? N3 C12 1.339(4) . ? N3 C16 1.360(4) . ? S2 O4 1.471(2) . ? S2 C21 1.772(3) . ? S2 C22 1.777(4) . ? S1 O1 1.466(2) . ? S1 C11 1.767(4) . ? S1 C10 1.768(4) . ? O2 C9 1.216(4) . ? O5 C20 1.211(5) . ? C1 C2 1.372(5) . ? C1 H1 0.9300 . ? C2 C3 1.377(5) . ? C2 H2 0.9300 . ? C3 C4 1.382(5) . ? C3 H3 0.9300 . ? C4 C5 1.383(5) . ? C4 H4 0.9300 . ? C5 C6 1.513(5) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.522(5) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C13 1.383(5) . ? C12 H12 0.9300 . ? C13 C14 1.383(5) . ? C13 H13 0.9300 . ? C14 C15 1.386(5) . ? C14 H14 0.9300 . ? C15 C16 1.387(5) . ? C15 H15 0.9300 . ? C16 C17 1.511(4) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 C19 1.535(5) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Pt1 S1 178.16(8) . . ? N1 Pt1 Cl2 88.27(8) . . ? S1 Pt1 Cl2 92.97(3) . . ? N1 Pt1 Cl1 88.22(8) . . ? S1 Pt1 Cl1 90.66(3) . . ? Cl2 Pt1 Cl1 174.09(3) . . ? N3 Pt2 S2 179.13(8) . . ? N3 Pt2 Cl3 87.30(8) . . ? S2 Pt2 Cl3 92.14(3) . . ? N3 Pt2 Cl4 88.33(8) . . ? S2 Pt2 Cl4 92.26(3) . . ? Cl3 Pt2 Cl4 175.23(3) . . ? C1 N1 C5 119.4(3) . . ? C1 N1 Pt1 118.3(2) . . ? C5 N1 Pt1 122.2(2) . . ? C9 N2 C6 122.0(3) . . ? C9 N2 C7 112.3(3) . . ? C6 N2 C7 124.6(3) . . ? C9 O3 C8 109.6(3) . . ? C20 N4 C17 122.8(3) . . ? C20 N4 C18 112.2(3) . . ? C17 N4 C18 122.3(3) . . ? C20 O6 C19 110.0(3) . . ? C12 N3 C16 119.8(3) . . ? C12 N3 Pt2 118.3(2) . . ? C16 N3 Pt2 121.8(2) . . ? O4 S2 C21 108.84(17) . . ? O4 S2 C22 108.13(16) . . ? C21 S2 C22 99.72(17) . . ? O4 S2 Pt2 116.51(10) . . ? C21 S2 Pt2 110.30(12) . . ? C22 S2 Pt2 112.00(12) . . ? O1 S1 C11 107.84(17) . . ? O1 S1 C10 109.82(17) . . ? C11 S1 C10 99.83(19) . . ? O1 S1 Pt1 116.64(11) . . ? C11 S1 Pt1 112.38(13) . . ? C10 S1 Pt1 109.02(13) . . ? N1 C1 C2 122.2(3) . . ? N1 C1 H1 118.9 . . ? C2 C1 H1 118.9 . . ? C1 C2 C3 118.6(3) . . ? C1 C2 H2 120.7 . . ? C3 C2 H2 120.7 . . ? C2 C3 C4 119.7(3) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C3 C4 C5 119.7(3) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? N1 C5 C4 120.3(3) . . ? N1 C5 C6 116.7(3) . . ? C4 C5 C6 123.0(3) . . ? N2 C6 C5 112.8(3) . . ? N2 C6 H6A 109.0 . . ? C5 C6 H6A 109.0 . . ? N2 C6 H6B 109.0 . . ? C5 C6 H6B 109.0 . . ? H6A C6 H6B 107.8 . . ? N2 C7 C8 101.3(3) . . ? N2 C7 H7A 111.5 . . ? C8 C7 H7A 111.5 . . ? N2 C7 H7B 111.5 . . ? C8 C7 H7B 111.5 . . ? H7A C7 H7B 109.3 . . ? O3 C8 C7 105.5(3) . . ? O3 C8 H8A 110.6 . . ? C7 C8 H8A 110.6 . . ? O3 C8 H8B 110.6 . . ? C7 C8 H8B 110.6 . . ? H8A C8 H8B 108.8 . . ? O2 C9 O3 122.6(3) . . ? O2 C9 N2 126.9(3) . . ? O3 C9 N2 110.5(3) . . ? S1 C10 H10A 109.5 . . ? S1 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? S1 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? S1 C11 H11A 109.5 . . ? S1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? S1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N3 C12 C13 122.3(3) . . ? N3 C12 H12 118.8 . . ? C13 C12 H12 118.8 . . ? C14 C13 C12 118.5(3) . . ? C14 C13 H13 120.7 . . ? C12 C13 H13 120.7 . . ? C13 C14 C15 119.3(3) . . ? C13 C14 H14 120.4 . . ? C15 C14 H14 120.4 . . ? C14 C15 C16 120.0(3) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? N3 C16 C15 120.1(3) . . ? N3 C16 C17 119.1(3) . . ? C15 C16 C17 120.9(3) . . ? N4 C17 C16 112.7(3) . . ? N4 C17 H17A 109.0 . . ? C16 C17 H17A 109.0 . . ? N4 C17 H17B 109.0 . . ? C16 C17 H17B 109.0 . . ? H17A C17 H17B 107.8 . . ? N4 C18 C19 101.6(3) . . ? N4 C18 H18A 111.5 . . ? C19 C18 H18A 111.5 . . ? N4 C18 H18B 111.5 . . ? C19 C18 H18B 111.5 . . ? H18A C18 H18B 109.3 . . ? O6 C19 C18 104.8(3) . . ? O6 C19 H19A 110.8 . . ? C18 C19 H19A 110.8 . . ? O6 C19 H19B 110.8 . . ? C18 C19 H19B 110.8 . . ? H19A C19 H19B 108.9 . . ? O5 C20 N4 128.6(4) . . ? O5 C20 O6 121.8(3) . . ? N4 C20 O6 109.6(3) . . ? S2 C21 H21A 109.5 . . ? S2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? S2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? S2 C22 H22A 109.5 . . ? S2 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? S2 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? _check_cif_alert_explanations ; PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... Comment: O1S is a solvent water molecule in the lattice for which the H atoms could not be located. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check Comment: O1S is a solvent water molecule in the lattice for which the H atoms could not be located. Due to the fact the calculated and reported Sum formula string differ.Also the asymmetric unit having two independent molecules of the Pt complex and one water molecule.We reported the Z value as 4,not 2, with the formula reported as(C11H16Cl2N2O3PtS).0.5(H2O). ; _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 26.40 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.370 _refine_diff_density_min -1.376 _refine_diff_density_rms 0.135 _database_code_depnum_ccdc_archive 'CCDC 956433'