Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Ding, Jian' 'Duan, Chunying' 'Guo, Zijian' 'Liu, Qin' 'Xu, Yan' 'You, Xiao-Zeng' 'Zhang, Junyong' _publ_contact_author_name 'Prof Zijian Guo' _publ_contact_author_address ; State Key Laboratory of Coordination Chemistry, Coordination Chemistry Inst Nanjing University Nanjing 210093 CHINA ; _publ_contact_author_email 'ZGUO@NETRA.NJU.EDU.CN' _publ_section_title ; Structural Evidence for the Facile Chelate-Ring Opening Reactions of Novel Platinum(II)-Pyridine Carboxamide Complexes ; data_1 _database_code_CSD 170947 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H22 N4 O2 Pt' _chemical_formula_weight 617.57 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' '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 'C2 ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 13.7781(11) _cell_length_b 12.8683(15) _cell_length_c 6.2537(13) _cell_angle_alpha 90.00 _cell_angle_beta 95.229(11) _cell_angle_gamma 90.00 _cell_volume 1104.2(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 34 _cell_measurement_theta_min 7.10 _cell_measurement_theta_max 14.27 _exptl_crystal_description 'block' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.857 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 600 _exptl_absorpt_coefficient_mu 6.386 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.1846 _exptl_absorpt_correction_T_max 0.2937 _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '2\q/\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_decay_% 8.15 _diffrn_reflns_number 1264 _diffrn_reflns_av_R_equivalents 0.0290 _diffrn_reflns_av_sigmaI/netI 0.0341 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.17 _diffrn_reflns_theta_max 25.00 _reflns_number_total 1115 _reflns_number_gt 1113 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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. The largest peak of 1.89e\%A~3~ is in special position, no atom is suitable for positioning in this site, since the shortest atom...atom separation around this position is too short. ; _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^)+(0.1188P)^2^+0.0649P] 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 SHELXL _refine_ls_extinction_coef 0.0813(18) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.05(4) _refine_ls_number_reflns 1116 _refine_ls_number_parameters 152 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.0600 _refine_ls_R_factor_gt 0.0599 _refine_ls_wR_factor_ref 0.1427 _refine_ls_wR_factor_gt 0.1420 _refine_ls_goodness_of_fit_ref 1.149 _refine_ls_restrained_S_all 1.138 _refine_ls_shift/su_max 0.001 _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 1.0000 0.7581(2) 0.5000 0.06396(10) Uani 1 2 d S . . N1 N 1.0827(6) 0.6634(3) 0.7162(10) 0.067(2) Uani 1 1 d D . . C2 C 1.0807(5) 0.5588(4) 0.7041(7) 0.082(3) Uani 1 1 d D . . H2A H 1.0502 0.5252 0.5846 0.099 Uiso 1 1 calc R . . C3 C 1.1258(3) 0.5025(3) 0.8756(7) 0.090(4) Uani 1 1 d D . . H3A H 1.1324 0.4308 0.8653 0.108 Uiso 1 1 calc R . . C4 C 1.16077(16) 0.5542(3) 1.0630(6) 0.083(3) Uani 1 1 d D . . H4A H 1.1855 0.5166 1.1828 0.099 Uiso 1 1 calc R . . C5 C 1.15843(19) 0.6624(3) 1.0696(6) 0.089(4) Uani 1 1 d D . . H5A H 1.1816 0.6975 1.1938 0.107 Uiso 1 1 calc R . . C6 C 1.1211(4) 0.7177(3) 0.8886(7) 0.070(3) Uani 1 1 d D . . C7 C 1.1143(9) 0.8319(8) 0.876(2) 0.071(3) Uani 1 1 d . . . C9 C 1.0988(5) 0.9715(3) 0.6293(8) 0.063(2) Uani 1 1 d D . . C10 C 1.1403(7) 0.9909(4) 0.4372(10) 0.075(3) Uani 1 1 d D . . H10A H 1.1558 0.9359 0.3500 0.091 Uiso 1 1 calc R . . C11 C 1.1584(8) 1.0930(4) 0.3766(13) 0.079(3) Uani 1 1 d D . . H11A H 1.1843 1.1053 0.2468 0.095 Uiso 1 1 calc R . . C12 C 1.1384(6) 1.1766(5) 0.5066(9) 0.077(3) Uani 1 1 d D . . C13 C 1.1012(6) 1.1550(4) 0.7024(11) 0.077(3) Uani 1 1 d D . . H13A H 1.0900 1.2098 0.7939 0.093 Uiso 1 1 calc R . . C14 C 1.0804(7) 1.0538(4) 0.7652(12) 0.075(3) Uani 1 1 d D . . H14A H 1.0547 1.0416 0.8953 0.090 Uiso 1 1 calc R . . C15 C 1.1579(11) 1.2878(12) 0.444(3) 0.101(5) Uani 1 1 d . . . H15A H 1.1494 1.2942 0.2900 0.151 Uiso 1 1 calc R . . H15B H 1.2234 1.3064 0.4941 0.151 Uiso 1 1 calc R . . H15C H 1.1131 1.3332 0.5064 0.151 Uiso 1 1 calc R . . N8 N 1.0720(6) 0.8666(4) 0.6866(14) 0.070(2) Uani 1 1 d D . . O7 O 1.1712(7) 0.8781(8) 1.0090(13) 0.085(3) Uani 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 0.05923(17) 0.06641(19) 0.06429(17) 0.000 -0.00500(14) 0.000 N1 0.080(4) 0.046(3) 0.071(4) 0.009(3) -0.018(4) -0.005(3) C2 0.069(5) 0.097(7) 0.079(6) -0.019(6) -0.007(5) -0.003(6) C3 0.071(6) 0.083(7) 0.116(9) 0.015(7) 0.005(6) 0.013(6) C4 0.062(5) 0.094(7) 0.089(7) 0.005(6) -0.010(5) -0.014(5) C5 0.088(6) 0.117(10) 0.058(4) 0.011(6) -0.019(4) -0.011(7) C6 0.069(5) 0.062(4) 0.076(5) 0.001(5) -0.006(4) -0.021(4) C7 0.076(5) 0.047(4) 0.089(6) -0.003(4) 0.009(5) 0.015(4) C9 0.057(4) 0.057(4) 0.073(5) -0.016(4) -0.007(4) -0.006(4) C10 0.089(6) 0.071(5) 0.065(5) -0.002(5) 0.002(5) 0.005(5) C11 0.072(5) 0.077(6) 0.088(6) 0.006(6) -0.001(5) 0.007(5) C12 0.065(4) 0.063(5) 0.101(7) 0.000(5) -0.002(5) -0.006(5) C13 0.068(5) 0.073(5) 0.089(6) -0.010(5) 0.000(5) 0.001(5) C14 0.064(5) 0.077(6) 0.083(6) -0.022(5) -0.002(5) -0.004(5) C15 0.094(7) 0.093(13) 0.111(8) 0.007(7) -0.010(7) -0.007(6) N8 0.050(3) 0.093(6) 0.062(4) 0.002(5) -0.017(3) 0.013(4) O7 0.097(5) 0.086(5) 0.066(4) -0.009(4) -0.028(4) 0.001(5) _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 N8 2.021(7) . ? Pt1 N8 2.021(7) 2_756 ? Pt1 N1 2.081(6) 2_756 ? Pt1 N1 2.081(6) . ? N1 C2 1.348(6) . ? N1 C6 1.351(6) . ? C2 C3 1.393(6) . ? C3 C4 1.395(5) . ? C4 C5 1.393(5) . ? C5 C6 1.395(5) . ? C6 C7 1.474(11) . ? C7 O7 1.242(15) . ? C7 N8 1.346(15) . ? C9 C14 1.396(7) . ? C9 C10 1.399(7) . ? C9 N8 1.453(7) . ? C10 C11 1.395(7) . ? C11 C12 1.391(7) . ? C12 C13 1.397(7) . ? C12 C15 1.514(17) . ? C13 C14 1.397(7) . ? 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 N8 Pt1 N8 92.6(4) . 2_756 ? N8 Pt1 N1 172.2(3) . 2_756 ? N8 Pt1 N1 79.5(2) 2_756 2_756 ? N8 Pt1 N1 79.5(2) . . ? N8 Pt1 N1 172.2(3) 2_756 . ? N1 Pt1 N1 108.3(3) 2_756 . ? C2 N1 C6 124.4(5) . . ? C2 N1 Pt1 122.8(4) . . ? C6 N1 Pt1 111.5(3) . . ? N1 C2 C3 118.2(4) . . ? C2 C3 C4 119.6(3) . . ? C5 C4 C3 119.6(3) . . ? C4 C5 C6 119.6(3) . . ? N1 C6 C5 118.2(4) . . ? N1 C6 C7 117.0(6) . . ? C5 C6 C7 124.7(6) . . ? O7 C7 N8 128.8(10) . . ? O7 C7 C6 114.1(10) . . ? N8 C7 C6 113.5(9) . . ? C14 C9 C10 119.9(5) . . ? C14 C9 N8 119.4(6) . . ? C10 C9 N8 120.7(5) . . ? C11 C10 C9 119.9(6) . . ? C12 C11 C10 121.3(7) . . ? C11 C12 C13 117.8(6) . . ? C11 C12 C15 122.0(8) . . ? C13 C12 C15 120.3(8) . . ? C14 C13 C12 122.2(6) . . ? C9 C14 C13 118.9(7) . . ? C7 N8 C9 115.2(7) . . ? C7 N8 Pt1 115.4(6) . . ? C9 N8 Pt1 128.4(6) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.889 _refine_diff_density_min -0.838 _refine_diff_density_rms 0.310 data_2 _database_code_CSD 170948 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H23 Cl N4 O2 Pt' _chemical_formula_weight 654.02 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 P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.459(5) _cell_length_b 13.394(5) _cell_length_c 10.898(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.82(5) _cell_angle_gamma 90.00 _cell_volume 1370.9(11) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 3.56 _cell_measurement_theta_max 13.50 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0.823 _exptl_crystal_density_diffrn 0.792 _exptl_crystal_density_method 'Buoyancy method' _exptl_crystal_F_000 318 _exptl_absorpt_coefficient_mu 2.621 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.684 _exptl_absorpt_correction_T_max 0.782 _exptl_absorpt_process_details '(North, et.al, 1984)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CAD 4' _diffrn_measurement_method '\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_decay_% 3.60 _diffrn_reflns_number 2675 _diffrn_reflns_av_R_equivalents 0.0186 _diffrn_reflns_av_sigmaI/netI 0.0268 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 24.97 _reflns_number_total 2517 _reflns_number_gt 2161 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CAD-4 Software (Enraf-Nonius 1990)' _computing_cell_refinement 'CAD-4 Software (Enraf-Nonius 1990)' _computing_data_reduction 'CAD-4 Software (Enraf-Nonius 1990)' _computing_structure_solution 'Siemens SHELXTL (Siemens, 1995)' _computing_structure_refinement 'Siemens SHELXTL (Siemens, 1995)' _computing_molecular_graphics 'Siemens SHELXTL (Siemens, 1995)' _computing_publication_material 'Siemens SHELXTL (Siemens, 1995)' _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. All the atoms of the molecule were refined disordered with s.o.f fixed at 0.5. Non-hydrogen atoms except the Pt(I) were refined isotropically. ; _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^)+(0.0996P)^2^+1.6747P] 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 0.00(3) _refine_ls_number_reflns 2517 _refine_ls_number_parameters 147 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0641 _refine_ls_R_factor_gt 0.0508 _refine_ls_wR_factor_ref 0.1570 _refine_ls_wR_factor_gt 0.1410 _refine_ls_goodness_of_fit_ref 1.154 _refine_ls_restrained_S_all 1.152 _refine_ls_shift/su_max 0.001 _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 0.84253(2) 0.98351(8) 0.949259(19) 0.03767(5) Uani 0.50 1 d P . . Cl1 Cl 0.6877(3) 1.0845(2) 1.0462(2) 0.0725(7) Uani 0.50 1 d P . . N1 N 0.6630(7) 0.9081(5) 0.8683(6) 0.0489(15) Uiso 0.50 1 d P . . C2 C 0.6541(10) 0.8168(7) 0.9070(8) 0.058(2) Uiso 0.50 1 d P . . H2A H 0.7276 0.7914 0.9625 0.069 Uiso 0.50 1 calc PR . . C3 C 0.5387(10) 0.7558(8) 0.8684(9) 0.066(2) Uiso 0.50 1 d P . . H3A H 0.5346 0.6905 0.8968 0.079 Uiso 0.50 1 calc PR . . C4 C 0.4307(12) 0.7948(9) 0.7869(10) 0.073(3) Uiso 0.50 1 d P . . H4A H 0.3528 0.7567 0.7548 0.088 Uiso 0.50 1 calc PR . . C5 C 0.4450(10) 0.8963(8) 0.7547(8) 0.060(2) Uiso 0.50 1 d P . . H5A H 0.3704 0.9280 0.7066 0.072 Uiso 0.50 1 calc PR . . C6 C 0.5645(8) 0.9478(5) 0.7923(7) 0.0412(16) Uiso 0.50 1 d P . . C7 C 0.5820(8) 1.0541(6) 0.7440(7) 0.0476(18) Uiso 0.50 1 d P . . O7 O 0.6986(7) 1.0781(5) 0.7066(6) 0.0673(17) Uiso 0.50 1 d P . . N8 N 0.4689(7) 1.1133(5) 0.7419(6) 0.0431(14) Uiso 0.50 1 d P . . H8A H 0.3933 1.0874 0.7652 0.052 Uiso 0.50 1 calc PR . . C9 C 0.4602(8) 1.2139(6) 0.7056(7) 0.0465(17) Uiso 0.50 1 d P . . C10 C 0.5611(10) 1.2556(8) 0.6185(9) 0.065(2) Uiso 0.50 1 d P . . H10A H 0.6284 1.2170 0.5846 0.078 Uiso 0.50 1 calc PR . . C11 C 0.5409(5) 1.3628(2) 0.5940(6) 0.064(2) Uiso 0.50 1 d PD . . H11A H 0.5932 1.3901 0.5352 0.077 Uiso 0.50 1 calc PR . . C12 C 0.4520(5) 1.4285(2) 0.6487(5) 0.071(3) Uiso 0.50 1 d PD . . C13 C 0.3579(5) 1.3808(3) 0.7193(5) 0.071(3) Uiso 0.50 1 d PD . . H13A H 0.2857 1.4182 0.7479 0.085 Uiso 0.50 1 calc PR . . C14 C 0.3683(10) 1.2744(8) 0.7500(9) 0.066(2) Uiso 0.50 1 d P . . H14A H 0.3076 1.2483 0.8030 0.079 Uiso 0.50 1 calc PR . . C15 C 0.4354(6) 1.5364(2) 0.6128(6) 0.107(4) Uiso 0.50 1 d PD . . H15A H 0.5105 1.5553 0.5654 0.161 Uiso 0.50 1 calc PR . . H15B H 0.4400 1.5768 0.6859 0.161 Uiso 0.50 1 calc PR . . H15C H 0.3451 1.5461 0.5640 0.161 Uiso 0.50 1 calc PR . . N1' N 1.0271(8) 1.0530(6) 1.0230(7) 0.0590(18) Uiso 0.50 1 d P . . C2' C 1.0396(9) 1.1331(7) 1.0922(8) 0.055(2) Uiso 0.50 1 d P . . H2'A H 0.9549 1.1631 1.1159 0.066 Uiso 0.50 1 d PR . . C3' C 1.1697(14) 1.1717(11) 1.1383(13) 0.096(4) Uiso 0.50 1 d P . . H3'A H 1.1764 1.2278 1.1890 0.115 Uiso 0.50 1 calc PR . . C4' C 1.2897(12) 1.1247(9) 1.1070(10) 0.076(3) Uiso 0.50 1 d P . . H4'A H 1.3787 1.1522 1.1320 0.091 Uiso 0.50 1 calc PR . . C5' C 1.2810(11) 1.0429(8) 1.0434(9) 0.071(3) Uiso 0.50 1 d P . . H5'A H 1.3636 1.0097 1.0284 0.085 Uiso 0.50 1 calc PR . . C6' C 1.1431(8) 1.0025(7) 0.9953(7) 0.0562(19) Uiso 0.50 1 d P . . C7' C 1.1171(9) 0.9206(6) 0.9038(7) 0.0492(19) Uiso 0.50 1 d P . . O7' O 1.2267(10) 0.8839(8) 0.8701(9) 0.109(3) Uiso 0.50 1 d P . . N8' N 0.9850(9) 0.9016(7) 0.8780(7) 0.064(2) Uiso 0.50 1 d P . . C9' C 0.9454(8) 0.8212(6) 0.7866(7) 0.0461(18) Uiso 0.50 1 d P . . C10' C 0.9880(10) 0.7243(7) 0.8206(9) 0.062(2) Uiso 0.50 1 d P . . H10B H 1.0439 0.7089 0.8976 0.074 Uiso 0.50 1 d PR . . C11' C 0.9419(8) 0.6501(6) 0.7323(4) 0.066(2) Uiso 0.50 1 d PD . . H11B H 0.9673 0.5844 0.7515 0.080 Uiso 0.50 1 calc PR . . C12' C 0.8596(12) 0.6685(4) 0.6164(6) 0.084(3) Uiso 0.50 1 d PD . . C13' C 0.8219(10) 0.7657(3) 0.5968(7) 0.067(2) Uiso 0.50 1 d PD . . H13B H 0.7654 0.7815 0.5236 0.080 Uiso 0.50 1 calc PR . . C14' C 0.8620(9) 0.8435(8) 0.6786(8) 0.060(2) Uiso 0.50 1 d P . . H14B H 0.8329 0.9087 0.6604 0.072 Uiso 0.50 1 calc PR . . C15' C 0.8314(10) 0.5862(3) 0.5233(4) 0.114(5) Uiso 0.50 1 d PD . . H15D H 0.7748 0.6115 0.4509 0.172 Uiso 0.50 1 calc PR . . H15E H 0.7810 0.5331 0.5582 0.172 Uiso 0.50 1 calc PR . . H15F H 0.9201 0.5615 0.5010 0.172 Uiso 0.50 1 calc PR . . 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 0.03125(9) 0.03702(10) 0.04500(10) -0.0002(3) 0.00556(8) 0.0001(2) Cl1 0.0693(12) 0.0685(14) 0.0820(14) -0.0235(11) 0.0186(11) 0.0132(11) _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 N8' 1.968(9) . ? Pt1 N1' 2.056(7) . ? Pt1 N1 2.080(7) . ? Pt1 Cl1 2.336(3) . ? N1 C6 1.287(10) . ? N1 C2 1.299(12) . ? C2 C3 1.388(13) . ? C3 C4 1.375(14) . ? C4 C5 1.415(15) . ? C5 C6 1.346(12) . ? C6 C7 1.534(11) . ? C7 O7 1.261(10) . ? C7 N8 1.330(10) . ? N8 C9 1.404(10) . ? C9 C14 1.321(13) . ? C9 C10 1.529(13) . ? C10 C11 1.469(11) . ? C11 C12 1.399(6) . ? C12 C13 1.398(6) . ? C12 C15 1.501(4) . ? C13 C14 1.464(11) . ? N1' C2' 1.308(12) . ? N1' C6' 1.353(11) . ? C2' C3' 1.374(16) . ? C2' C10' 1.589(13) 2_757 ? C2' C11' 1.913(10) 2_757 ? C3' C4' 1.376(18) . ? C3' C10' 1.756(17) 2_757 ? C3' C11' 1.882(16) 2_757 ? C4' C5' 1.294(16) . ? C5' C6' 1.451(13) . ? C6' C7' 1.483(12) . ? C7' O7' 1.242(13) . ? C7' N8' 1.273(11) . ? N8' C9' 1.485(12) . ? C9' C14' 1.370(11) . ? C9' C10' 1.396(13) . ? C10' C11' 1.415(11) . ? C10' C2' 1.589(13) 2_747 ? C10' C3' 1.756(17) 2_747 ? C11' C12' 1.425(9) . ? C11' C3' 1.882(16) 2_747 ? C11' C2' 1.913(10) 2_747 ? C12' C13' 1.361(7) . ? C12' C15' 1.500(6) . ? C13' C14' 1.394(11) . ? 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 N8' Pt1 N1' 79.4(3) . . ? N8' Pt1 N1 97.2(3) . . ? N1' Pt1 N1 176.6(3) . . ? N8' Pt1 Cl1 175.4(2) . . ? N1' Pt1 Cl1 96.3(2) . . ? N1 Pt1 Cl1 87.1(2) . . ? C6 N1 C2 121.8(7) . . ? C6 N1 Pt1 124.4(6) . . ? C2 N1 Pt1 113.6(6) . . ? N1 C2 C3 122.3(8) . . ? C4 C3 C2 118.0(10) . . ? C3 C4 C5 116.1(10) . . ? C6 C5 C4 121.2(9) . . ? N1 C6 C5 120.2(8) . . ? N1 C6 C7 120.3(7) . . ? C5 C6 C7 119.5(7) . . ? O7 C7 N8 125.1(8) . . ? O7 C7 C6 118.7(7) . . ? N8 C7 C6 116.1(7) . . ? C7 N8 C9 126.7(7) . . ? C14 C9 N8 120.3(8) . . ? C14 C9 C10 119.4(8) . . ? N8 C9 C10 120.3(7) . . ? C11 C10 C9 113.1(8) . . ? C12 C11 C10 127.5(6) . . ? C13 C12 C11 113.7(4) . . ? C13 C12 C15 122.0(4) . . ? C11 C12 C15 123.0(4) . . ? C12 C13 C14 122.7(6) . . ? C9 C14 C13 122.8(9) . . ? C2' N1' C6' 121.2(8) . . ? C2' N1' Pt1 127.6(6) . . ? C6' N1' Pt1 111.1(6) . . ? N1' C2' C3' 122.4(10) . . ? N1' C2' C10' 164.9(9) . 2_757 ? C3' C2' C10' 72.2(8) . 2_757 ? N1' C2' C11' 131.7(7) . 2_757 ? C3' C2' C11' 67.5(7) . 2_757 ? C10' C2' C11' 46.5(5) 2_757 2_757 ? C2' C3' C4' 117.8(12) . . ? C2' C3' C10' 59.6(7) . 2_757 ? C4' C3' C10' 176.4(13) . 2_757 ? C2' C3' C11' 70.0(7) . 2_757 ? C4' C3' C11' 131.9(11) . 2_757 ? C10' C3' C11' 45.6(5) 2_757 2_757 ? C5' C4' C3' 121.2(12) . . ? C4' C5' C6' 120.4(10) . . ? N1' C6' C5' 116.8(8) . . ? N1' C6' C7' 116.4(7) . . ? C5' C6' C7' 126.1(8) . . ? O7' C7' N8' 133.4(9) . . ? O7' C7' C6' 114.4(8) . . ? N8' C7' C6' 112.1(8) . . ? C7' N8' C9' 117.1(8) . . ? C7' N8' Pt1 120.1(7) . . ? C9' N8' Pt1 122.6(6) . . ? C14' C9' C10' 123.3(8) . . ? C14' C9' N8' 119.4(8) . . ? C10' C9' N8' 117.1(7) . . ? C9' C10' C11' 114.6(8) . . ? C9' C10' C2' 144.2(9) . 2_747 ? C11' C10' C2' 78.9(6) . 2_747 ? C9' C10' C3' 102.3(8) . 2_747 ? C11' C10' C3' 71.9(7) . 2_747 ? C2' C10' C3' 48.2(6) 2_747 2_747 ? C10' C11' C12' 125.0(7) . . ? C10' C11' C3' 62.5(6) . 2_747 ? C12' C11' C3' 110.0(7) . 2_747 ? C10' C11' C2' 54.6(5) . 2_747 ? C12' C11' C2' 152.0(7) . 2_747 ? C3' C11' C2' 42.4(5) 2_747 2_747 ? C13' C12' C11' 114.2(6) . . ? C13' C12' C15' 125.1(6) . . ? C11' C12' C15' 120.6(6) . . ? C12' C13' C14' 124.6(8) . . ? C9' C14' C13' 118.1(9) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 24.97 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.168 _refine_diff_density_min -0.524 _refine_diff_density_rms 0.119