data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address 'Verena Pichler' ; Institut fuer Anorganische Chemie, Universitaet Wien Waehringer Strasse 42 A-1090 Vienna Austria ; 'Seied M. Valiahdi' ; Institut fuer Anorganische Chemie, Universitaet Wien Waehringer Strasse 42 A-1090 Vienna Austria ; 'Michael A. Jakupec' ; Institut fuer Anorganische Chemie, Universitaet Wien Waehringer Strasse 42 A-1090 Vienna Austria ; 'Vladimir B. Arion' ; Institut fuer Anorganische Chemie, Universitaet Wien Waehringer Strasse 42 A-1090 Vienna Austria ; 'Mathea S. Galanski' ; Institut fuer Anorganische Chemie, Universitaet Wien Waehringer Strasse 42 A-1090 Vienna Austria ; ; B.K.Keppler ; ; Institut fuer Anorganische Chemie, Universitaet Wien Waehringer Strasse 42 A-1090 Vienna Austria ; _publ_section_title ; Mono-carboxylated diaminedichloridoplatinum(IV) complexes - selective synthesis, characterization and cytotoxicity ; _publ_contact_author_name 'Vladimir Arion' _publ_contact_author_email vladimir.arion@univie.ac.at data_MADI008 _database_code_depnum_ccdc_archive 'CCDC 814024' #TrackingRef '- MADI008.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; (OC-6-43)-Dichlorido(N,N-dimethyl-ethane-1,2-diamine)dihydro- xidoplatinum(IV) ; _chemical_name_common ;(OC-6-43)-Dichlorido(N,N-dimethyl-ethane-1,2-diamine)dihydro- xidoplatinum(IV) ; _chemical_melting_point ? _chemical_formula_moiety 'C4 H14 Cl2 N2 O2 Pt' _chemical_formula_sum 'C4 H14 Cl2 N2 O2 Pt' _chemical_formula_weight 388.16 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' Cl Cl 0.1484 0.1585 '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' 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 I41/a _symmetry_space_group_name_Hall '-I 4ad' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+3/4, x+1/4, z+1/4' '-x+1/2, -y, z+1/2' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-y+5/4, x+3/4, z+3/4' '-x+1, -y+1/2, z+1' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'y-3/4, -x-1/4, -z-1/4' 'x-1/2, y, -z-1/2' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' 'x, y+1/2, -z' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 23.064(5) _cell_length_b 23.064(5) _cell_length_c 7.5597(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4021.4(15) _cell_formula_units_Z 16 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 6837 _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 24.92 _exptl_crystal_description stick _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.565 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2880 _exptl_absorpt_coefficient_mu 14.449 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2205 _exptl_absorpt_correction_T_max 0.5319 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 26869 _diffrn_reflns_av_R_equivalents 0.3116 _diffrn_reflns_av_sigmaI/netI 0.1274 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 2.84 _diffrn_reflns_theta_max 25.33 _reflns_number_total 1805 _reflns_number_gt 1228 _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+322.2174P] 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 1805 _refine_ls_number_parameters 100 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1099 _refine_ls_R_factor_gt 0.0643 _refine_ls_wR_factor_ref 0.1766 _refine_ls_wR_factor_gt 0.1463 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.059 _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 0.15755(3) 0.17413(3) 0.71356(11) 0.0273(3) Uani 1 1 d D . . Cl1 Cl 0.1372(2) 0.2203(2) 0.9760(7) 0.0355(13) Uani 1 1 d . . . Cl2 Cl 0.1463(2) 0.0821(2) 0.8427(8) 0.0332(12) Uani 1 1 d . . . O1 O 0.2424(5) 0.1735(6) 0.7716(19) 0.035(4) Uani 1 1 d . . . H1 H 0.2482 0.1519 0.8593 0.052 Uiso 1 1 d RD . . O2 O 0.0739(4) 0.1781(6) 0.648(2) 0.033(3) Uani 1 1 d . . . H2 H 0.0558 0.1986 0.7306 0.050 Uiso 1 1 d RD . . N1 N 0.1686(6) 0.2533(6) 0.599(2) 0.025(4) Uani 1 1 d . . . H1A H 0.1371 0.2755 0.6181 0.030 Uiso 1 1 calc R . . H1B H 0.1995 0.2713 0.6469 0.030 Uiso 1 1 calc R . . N2 N 0.1787(6) 0.1405(7) 0.463(2) 0.026(4) Uani 1 1 d . . . C1 C 0.1776(8) 0.2459(8) 0.407(3) 0.031(5) Uani 1 1 d . . . H1C H 0.1404 0.2448 0.3476 0.037 Uiso 1 1 calc R . . H1D H 0.1994 0.2785 0.3612 0.037 Uiso 1 1 calc R . . C2 C 0.2093(9) 0.1918(8) 0.373(3) 0.034(5) Uani 1 1 d . . . H2A H 0.2486 0.1952 0.4185 0.040 Uiso 1 1 calc R . . H2B H 0.2116 0.1851 0.2468 0.040 Uiso 1 1 calc R . . C3 C 0.2194(9) 0.0890(8) 0.473(3) 0.034(5) Uani 1 1 d . . . H3A H 0.2528 0.0992 0.5419 0.051 Uiso 1 1 calc R . . H3B H 0.2314 0.0783 0.3557 0.051 Uiso 1 1 calc R . . H3C H 0.1998 0.0569 0.5274 0.051 Uiso 1 1 calc R . . C4 C 0.1277(8) 0.1245(9) 0.356(3) 0.037(5) Uani 1 1 d . . . H4A H 0.1080 0.0926 0.4116 0.055 Uiso 1 1 calc R . . H4B H 0.1400 0.1134 0.2399 0.055 Uiso 1 1 calc R . . H4C H 0.1019 0.1571 0.3485 0.055 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 0.0276(5) 0.0275(5) 0.0269(6) 0.0009(3) -0.0017(3) -0.0012(3) Cl1 0.043(3) 0.035(3) 0.029(3) 0.003(2) 0.002(2) 0.002(2) Cl2 0.033(3) 0.031(3) 0.036(4) 0.004(2) -0.003(2) -0.001(2) O1 0.027(8) 0.035(8) 0.042(11) 0.009(7) 0.002(7) 0.000(6) O2 0.027(7) 0.036(8) 0.038(10) 0.001(7) -0.004(7) -0.006(6) N1 0.017(8) 0.017(8) 0.042(12) 0.004(7) 0.001(7) 0.000(6) N2 0.015(8) 0.027(9) 0.035(12) 0.003(8) -0.002(7) -0.010(6) C1 0.019(10) 0.033(11) 0.040(16) -0.014(10) 0.016(9) -0.006(8) C2 0.053(14) 0.014(10) 0.034(15) 0.006(9) -0.004(11) -0.001(8) C3 0.040(12) 0.020(10) 0.043(16) -0.010(10) 0.006(10) 0.001(8) C4 0.031(12) 0.053(14) 0.025(15) 0.002(11) -0.015(10) 0.008(10) _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 O2 1.994(10) . ? Pt1 O1 2.005(10) . ? Pt1 N1 2.038(14) . ? Pt1 N2 2.106(17) . ? Pt1 Cl1 2.300(6) . ? Pt1 Cl2 2.351(5) . ? O1 H1 0.8400 . ? O2 H2 0.8908 . ? N1 C1 1.47(3) . ? N1 H1A 0.9000 . ? N1 H1B 0.9000 . ? N2 C4 1.47(2) . ? N2 C3 1.52(2) . ? N2 C2 1.54(2) . ? C1 C2 1.47(3) . ? C1 H1C 0.9700 . ? C1 H1D 0.9700 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 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 O2 Pt1 O1 177.1(5) . . ? O2 Pt1 N1 88.5(6) . . ? O1 Pt1 N1 88.7(6) . . ? O2 Pt1 N2 90.9(6) . . ? O1 Pt1 N2 88.2(6) . . ? N1 Pt1 N2 85.3(6) . . ? O2 Pt1 Cl1 89.8(4) . . ? O1 Pt1 Cl1 90.8(4) . . ? N1 Pt1 Cl1 88.7(5) . . ? N2 Pt1 Cl1 174.0(4) . . ? O2 Pt1 Cl2 92.2(4) . . ? O1 Pt1 Cl2 90.6(4) . . ? N1 Pt1 Cl2 178.9(5) . . ? N2 Pt1 Cl2 93.8(4) . . ? Cl1 Pt1 Cl2 92.12(19) . . ? Pt1 O1 H1 109.5 . . ? Pt1 O2 H2 107.7 . . ? C1 N1 Pt1 109.3(11) . . ? C1 N1 H1A 109.8 . . ? Pt1 N1 H1A 109.8 . . ? C1 N1 H1B 109.8 . . ? Pt1 N1 H1B 109.8 . . ? H1A N1 H1B 108.3 . . ? C4 N2 C3 109.1(15) . . ? C4 N2 C2 108.7(16) . . ? C3 N2 C2 109.9(14) . . ? C4 N2 Pt1 113.5(13) . . ? C3 N2 Pt1 112.7(13) . . ? C2 N2 Pt1 102.7(12) . . ? C2 C1 N1 110.0(18) . . ? C2 C1 H1C 109.7 . . ? N1 C1 H1C 109.7 . . ? C2 C1 H1D 109.7 . . ? N1 C1 H1D 109.7 . . ? H1C C1 H1D 108.2 . . ? C1 C2 N2 110.3(17) . . ? C1 C2 H2A 109.6 . . ? N2 C2 H2A 109.6 . . ? C1 C2 H2B 109.6 . . ? N2 C2 H2B 109.6 . . ? H2A C2 H2B 108.1 . . ? N2 C3 H3A 109.5 . . ? N2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? N2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N2 C4 H4A 109.5 . . ? N2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 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 O2 Pt1 N1 C1 -84.2(12) . . . . ? O1 Pt1 N1 C1 95.1(12) . . . . ? N2 Pt1 N1 C1 6.8(11) . . . . ? Cl1 Pt1 N1 C1 -174.1(11) . . . . ? O2 Pt1 N2 C4 -9.4(13) . . . . ? O1 Pt1 N2 C4 173.3(13) . . . . ? N1 Pt1 N2 C4 -97.8(13) . . . . ? Cl2 Pt1 N2 C4 82.8(13) . . . . ? O2 Pt1 N2 C3 -134.1(12) . . . . ? O1 Pt1 N2 C3 48.6(11) . . . . ? N1 Pt1 N2 C3 137.5(12) . . . . ? Cl2 Pt1 N2 C3 -41.8(11) . . . . ? O2 Pt1 N2 C2 107.7(11) . . . . ? O1 Pt1 N2 C2 -69.6(11) . . . . ? N1 Pt1 N2 C2 19.3(11) . . . . ? Cl2 Pt1 N2 C2 -160.0(10) . . . . ? Pt1 N1 C1 C2 -33.8(18) . . . . ? N1 C1 C2 N2 53(2) . . . . ? C4 N2 C2 C1 77(2) . . . . ? C3 N2 C2 C1 -163.8(18) . . . . ? Pt1 N2 C2 C1 -43.6(18) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.33 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 2.546 _refine_diff_density_min -1.912 _refine_diff_density_rms 0.430 # Attachment '- VEPI1071.cif' data_VEPI107 _database_code_depnum_ccdc_archive 'CCDC 814025' #TrackingRef '- VEPI1071.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; (OC-6-43)-Dichlorido(N,N-dimethyl-ethane-1,2-diamine)hydroxido(4- methoxy-4-oxobutanoato)platinum(IV) ; _chemical_name_common ; (OC-6-43)-Dichlorido(N,N-dimethyl-ethane-1,2- diamine)hydroxido(4-methoxy-4-oxobutanoato)platinum(IV) ; _chemical_melting_point ? _chemical_formula_moiety 'C9 H20 Cl2 N2 O5 Pt' _chemical_formula_sum 'C9 H20 Cl2 N2 O5 Pt' _chemical_formula_weight 502.26 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' 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 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 8.1295(3) _cell_length_b 8.3664(3) _cell_length_c 11.0750(4) _cell_angle_alpha 89.567(3) _cell_angle_beta 79.707(2) _cell_angle_gamma 84.467(2) _cell_volume 737.65(5) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9878 _cell_measurement_theta_min 2.45 _cell_measurement_theta_max 29.83 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.261 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 480 _exptl_absorpt_coefficient_mu 9.889 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2424 _exptl_absorpt_correction_T_max 0.3185 _exptl_absorpt_process_details SADABS _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 ? _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 47115 _diffrn_reflns_av_R_equivalents 0.0623 _diffrn_reflns_av_sigmaI/netI 0.0323 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 29.99 _reflns_number_total 4280 _reflns_number_gt 3954 _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+1.0794P] 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 4280 _refine_ls_number_parameters 172 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0240 _refine_ls_R_factor_gt 0.0206 _refine_ls_wR_factor_ref 0.0466 _refine_ls_wR_factor_gt 0.0455 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.724885(14) 0.613062(13) 0.669995(9) 0.00794(4) Uani 1 1 d . . . Cl1 Cl 0.75546(10) 0.33892(9) 0.69953(7) 0.01732(15) Uani 1 1 d . . . Cl2 Cl 0.43904(9) 0.61503(9) 0.66297(7) 0.01407(14) Uani 1 1 d . . . O1 O 0.6540(3) 0.6484(3) 0.85469(19) 0.0131(4) Uani 1 1 d . . . O2 O 0.9103(3) 0.6213(3) 0.9106(2) 0.0187(5) Uani 1 1 d . . . O3 O 0.8495(3) 0.9592(3) 1.2207(2) 0.0206(5) Uani 1 1 d . . . O4 O 0.7547(3) 0.9573(3) 1.0426(2) 0.0172(5) Uani 1 1 d . . . O5 O 0.7849(3) 0.5792(3) 0.48950(19) 0.0127(4) Uani 1 1 d D . . H50 H 0.6997 0.5391 0.4692 0.015 Uiso 1 1 d RD . . N1 N 0.9751(3) 0.6204(3) 0.6643(2) 0.0108(5) Uani 1 1 d . . . H1D H 1.0005 0.6013 0.7411 0.013 Uiso 1 1 calc R . . H1E H 1.0345 0.5423 0.6115 0.013 Uiso 1 1 calc R . . N2 N 0.7196(3) 0.8632(3) 0.6475(2) 0.0110(5) Uani 1 1 d . . . C1 C 1.0227(4) 0.7812(4) 0.6218(3) 0.0129(6) Uani 1 1 d . . . H1A H 1.0375 0.7867 0.5312 0.016 Uiso 1 1 calc R . . H1B H 1.1297 0.8020 0.6468 0.016 Uiso 1 1 calc R . . C2 C 0.8835(4) 0.9037(4) 0.6796(3) 0.0116(6) Uani 1 1 d . . . H2A H 0.9076 1.0121 0.6491 0.014 Uiso 1 1 calc R . . H2B H 0.8758 0.9040 0.7698 0.014 Uiso 1 1 calc R . . C3 C 0.7083(4) 0.9126(4) 0.5191(3) 0.0164(6) Uani 1 1 d . . . H3A H 0.8008 0.8553 0.4620 0.025 Uiso 1 1 calc R . . H3B H 0.7157 1.0286 0.5113 0.025 Uiso 1 1 calc R . . H3C H 0.6009 0.8863 0.4997 0.025 Uiso 1 1 calc R . . C4 C 0.5777(4) 0.9534(4) 0.7312(3) 0.0144(6) Uani 1 1 d . . . H4A H 0.5821 0.9232 0.8163 0.022 Uiso 1 1 calc R . . H4B H 0.4710 0.9274 0.7105 0.022 Uiso 1 1 calc R . . H4C H 0.5867 1.0690 0.7218 0.022 Uiso 1 1 calc R . . C5 C 0.7562(4) 0.6388(4) 0.9346(3) 0.0133(6) Uani 1 1 d . . . C6 C 0.6616(4) 0.6505(4) 1.0659(3) 0.0162(6) Uani 1 1 d . . . H6A H 0.6290 0.5430 1.0928 0.019 Uiso 1 1 calc R . . H6B H 0.5574 0.7234 1.0693 0.019 Uiso 1 1 calc R . . C7 C 0.7663(4) 0.7125(4) 1.1536(3) 0.0160(6) Uani 1 1 d . . . H7A H 0.7108 0.6916 1.2385 0.019 Uiso 1 1 calc R . . H7B H 0.8772 0.6488 1.1395 0.019 Uiso 1 1 calc R . . C8 C 0.7950(4) 0.8876(4) 1.1448(3) 0.0144(6) Uani 1 1 d . . . C9 C 0.7824(5) 1.1255(4) 1.0301(3) 0.0219(7) Uani 1 1 d . . . H9A H 0.7488 1.1665 0.9541 0.033 Uiso 1 1 calc R . . H9B H 0.9017 1.1375 1.0273 0.033 Uiso 1 1 calc R . . H9C H 0.7154 1.1862 1.1003 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 Pt1 0.00898(6) 0.00755(6) 0.00717(6) -0.00082(4) -0.00081(4) -0.00124(4) Cl1 0.0232(4) 0.0088(3) 0.0187(4) 0.0007(3) -0.0003(3) -0.0019(3) Cl2 0.0103(3) 0.0176(4) 0.0147(3) -0.0026(3) -0.0019(3) -0.0038(3) O1 0.0134(11) 0.0166(11) 0.0090(10) -0.0024(8) -0.0004(8) -0.0027(9) O2 0.0177(12) 0.0258(13) 0.0123(11) -0.0004(9) -0.0043(9) 0.0030(10) O3 0.0228(13) 0.0238(13) 0.0172(12) -0.0045(10) -0.0070(10) -0.0053(10) O4 0.0233(13) 0.0144(11) 0.0152(11) 0.0007(9) -0.0059(9) -0.0037(10) O5 0.0117(11) 0.0178(11) 0.0084(10) -0.0038(8) -0.0003(8) -0.0029(9) N1 0.0111(12) 0.0101(12) 0.0115(12) -0.0014(9) -0.0031(9) 0.0000(10) N2 0.0093(12) 0.0091(12) 0.0141(12) 0.0003(9) -0.0010(9) -0.0009(10) C1 0.0088(14) 0.0139(15) 0.0159(15) -0.0001(11) -0.0012(11) -0.0018(12) C2 0.0088(14) 0.0114(14) 0.0148(14) -0.0026(11) -0.0025(11) -0.0016(11) C3 0.0173(16) 0.0159(16) 0.0171(15) 0.0048(12) -0.0058(12) -0.0017(13) C4 0.0111(15) 0.0093(14) 0.0209(16) -0.0040(12) 0.0021(12) -0.0008(12) C5 0.0186(16) 0.0108(14) 0.0111(14) 0.0008(11) -0.0033(11) -0.0036(12) C6 0.0209(17) 0.0159(16) 0.0122(14) 0.0013(12) -0.0010(12) -0.0076(13) C7 0.0210(17) 0.0167(16) 0.0104(14) -0.0010(12) -0.0025(12) -0.0025(13) C8 0.0114(15) 0.0181(16) 0.0121(14) -0.0022(12) 0.0011(11) 0.0011(12) C9 0.0269(19) 0.0171(17) 0.0201(17) 0.0050(13) 0.0014(14) -0.0047(14) _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 O5 1.987(2) . ? Pt1 N1 2.031(3) . ? Pt1 O1 2.039(2) . ? Pt1 N2 2.103(3) . ? Pt1 Cl1 2.3102(8) . ? Pt1 Cl2 2.3374(7) . ? O1 C5 1.315(4) . ? O2 C5 1.228(4) . ? O3 C8 1.205(4) . ? O4 C8 1.347(4) . ? O4 C9 1.448(4) . ? O5 H50 0.8627 . ? N1 C1 1.485(4) . ? N1 H1D 0.9200 . ? N1 H1E 0.9200 . ? N2 C4 1.490(4) . ? N2 C3 1.495(4) . ? N2 C2 1.508(4) . ? C1 C2 1.506(4) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.517(4) . ? C6 C7 1.525(4) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.505(5) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 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 O5 Pt1 N1 85.51(9) . . ? O5 Pt1 O1 177.86(8) . . ? N1 Pt1 O1 96.61(9) . . ? O5 Pt1 N2 90.74(10) . . ? N1 Pt1 N2 84.95(10) . . ? O1 Pt1 N2 89.20(9) . . ? O5 Pt1 Cl1 90.31(7) . . ? N1 Pt1 Cl1 89.85(7) . . ? O1 Pt1 Cl1 89.95(7) . . ? N2 Pt1 Cl1 174.59(7) . . ? O5 Pt1 Cl2 91.19(7) . . ? N1 Pt1 Cl2 175.78(7) . . ? O1 Pt1 Cl2 86.68(6) . . ? N2 Pt1 Cl2 92.48(7) . . ? Cl1 Pt1 Cl2 92.81(3) . . ? C5 O1 Pt1 125.3(2) . . ? C8 O4 C9 115.0(3) . . ? Pt1 O5 H50 104.9 . . ? C1 N1 Pt1 109.14(18) . . ? C1 N1 H1D 109.9 . . ? Pt1 N1 H1D 109.9 . . ? C1 N1 H1E 109.9 . . ? Pt1 N1 H1E 109.9 . . ? H1D N1 H1E 108.3 . . ? C4 N2 C3 107.8(2) . . ? C4 N2 C2 109.3(2) . . ? C3 N2 C2 110.3(2) . . ? C4 N2 Pt1 112.93(19) . . ? C3 N2 Pt1 112.34(19) . . ? C2 N2 Pt1 104.14(17) . . ? N1 C1 C2 107.5(2) . . ? N1 C1 H1A 110.2 . . ? C2 C1 H1A 110.2 . . ? N1 C1 H1B 110.2 . . ? C2 C1 H1B 110.2 . . ? H1A C1 H1B 108.5 . . ? C1 C2 N2 109.4(2) . . ? C1 C2 H2A 109.8 . . ? N2 C2 H2A 109.8 . . ? C1 C2 H2B 109.8 . . ? N2 C2 H2B 109.8 . . ? H2A C2 H2B 108.2 . . ? N2 C3 H3A 109.5 . . ? N2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? N2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N2 C4 H4A 109.5 . . ? N2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? O2 C5 O1 126.2(3) . . ? O2 C5 C6 121.8(3) . . ? O1 C5 C6 112.0(3) . . ? C5 C6 C7 112.1(3) . . ? C5 C6 H6A 109.2 . . ? C7 C6 H6A 109.2 . . ? C5 C6 H6B 109.2 . . ? C7 C6 H6B 109.2 . . ? H6A C6 H6B 107.9 . . ? C8 C7 C6 116.7(3) . . ? C8 C7 H7A 108.1 . . ? C6 C7 H7A 108.1 . . ? C8 C7 H7B 108.1 . . ? C6 C7 H7B 108.1 . . ? H7A C7 H7B 107.3 . . ? O3 C8 O4 122.8(3) . . ? O3 C8 C7 123.9(3) . . ? O4 C8 C7 113.3(3) . . ? O4 C9 H9A 109.5 . . ? O4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? O4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 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 O1 C5 -13.0(3) . . . . ? N2 Pt1 O1 C5 -97.8(2) . . . . ? Cl1 Pt1 O1 C5 76.8(2) . . . . ? Cl2 Pt1 O1 C5 169.6(2) . . . . ? O5 Pt1 N1 C1 79.05(19) . . . . ? O1 Pt1 N1 C1 -100.70(19) . . . . ? N2 Pt1 N1 C1 -12.09(19) . . . . ? Cl1 Pt1 N1 C1 169.37(18) . . . . ? O5 Pt1 N2 C4 139.3(2) . . . . ? N1 Pt1 N2 C4 -135.2(2) . . . . ? O1 Pt1 N2 C4 -38.5(2) . . . . ? Cl2 Pt1 N2 C4 48.1(2) . . . . ? O5 Pt1 N2 C3 17.2(2) . . . . ? N1 Pt1 N2 C3 102.6(2) . . . . ? O1 Pt1 N2 C3 -160.7(2) . . . . ? Cl2 Pt1 N2 C3 -74.05(19) . . . . ? O5 Pt1 N2 C2 -102.24(18) . . . . ? N1 Pt1 N2 C2 -16.81(18) . . . . ? O1 Pt1 N2 C2 79.90(18) . . . . ? Cl2 Pt1 N2 C2 166.54(17) . . . . ? Pt1 N1 C1 C2 39.0(3) . . . . ? N1 C1 C2 N2 -55.9(3) . . . . ? C4 N2 C2 C1 164.1(2) . . . . ? C3 N2 C2 C1 -77.6(3) . . . . ? Pt1 N2 C2 C1 43.2(3) . . . . ? Pt1 O1 C5 O2 6.8(5) . . . . ? Pt1 O1 C5 C6 -172.64(19) . . . . ? O2 C5 C6 C7 25.7(4) . . . . ? O1 C5 C6 C7 -154.8(3) . . . . ? C5 C6 C7 C8 72.1(4) . . . . ? C9 O4 C8 O3 0.3(4) . . . . ? C9 O4 C8 C7 -179.3(3) . . . . ? C6 C7 C8 O3 166.8(3) . . . . ? C6 C7 C8 O4 -13.6(4) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 29.99 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.016 _refine_diff_density_min -0.923 _refine_diff_density_rms 0.162