Electronic Supplementary Material for CrystEngComm This journal is © The Royal SOciety of Chemistry 2005 data_global _journal_coden_Cambridge 1350 loop_ _publ_author_name 'Brendan Abrahams' 'Michael W. Carland' 'William A. Denny' 'W. David McFadyen' 'Vincent Murray' _publ_contact_author_name 'Brendan Abrahams' _publ_contact_author_address ; ? ; _publ_contact_author_email BFA@UNIMELB.EDU.AU _publ_requested_journal 'Cryst Eng. Comm.' _publ_section_title ; Hydrogen-Bonded Networks from Novel Platinum(II) Dimers ; data_mcptphab _database_code_depnum_ccdc_archive 'CCDC 280995' _audit_creation_method SHELXL-97 _chemical_name_systematic ; cis-dichloro[2-(phenylselanyl)ethanamine]platinum(II) ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 H11 Cl2 N Pt Se' _chemical_formula_weight 466.13 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.9398(10) _cell_length_b 8.2908(11) _cell_length_c 8.5591(11) _cell_angle_alpha 83.699(2) _cell_angle_beta 87.174(2) _cell_angle_gamma 86.834(2) _cell_volume 558.63(12) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2506 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 27.51 _exptl_crystal_description rod _exptl_crystal_colour yellow _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.771 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 424 _exptl_absorpt_coefficient_mu 16.248 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.512 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ; Sheldrick, G. M., SADABS ; _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 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_% 0 _diffrn_reflns_number 3524 _diffrn_reflns_av_R_equivalents 0.0220 _diffrn_reflns_av_sigmaI/netI 0.0419 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.40 _diffrn_reflns_theta_max 27.51 _reflns_number_total 2439 _reflns_number_gt 2263 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2439 _refine_ls_number_parameters 118 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0323 _refine_ls_R_factor_gt 0.0303 _refine_ls_wR_factor_ref 0.0794 _refine_ls_wR_factor_gt 0.0783 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.043 _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 C7 C 0.0656(8) 0.8722(7) 0.3525(7) 0.0353(13) Uani 1 1 d . . . H7A H 0.0571 0.9793 0.2942 0.042 Uiso 1 1 calc R . . H7B H -0.0219 0.8670 0.4358 0.042 Uiso 1 1 calc R . . C8 C 0.2369(8) 0.8439(8) 0.4225(7) 0.0368(13) Uani 1 1 d . . . H8A H 0.3248 0.8603 0.3403 0.044 Uiso 1 1 calc R . . H8B H 0.2498 0.9203 0.4986 0.044 Uiso 1 1 calc R . . Cl1 Cl 0.0846(2) 0.3026(2) 0.2328(2) 0.0416(4) Uani 1 1 d . . . Pt1 Pt 0.17740(2) 0.49879(2) 0.37522(2) 0.02594(10) Uani 1 1 d . . . Se1 Se 0.03472(7) 0.70599(7) 0.21190(7) 0.02955(14) Uani 1 1 d . . . Cl2 Cl 0.32950(19) 0.3092(2) 0.54169(19) 0.0403(4) Uani 1 1 d . . . N1 N 0.2522(6) 0.6762(7) 0.4999(6) 0.0339(11) Uani 1 1 d . . . H1A H 0.1911 0.6718 0.5915 0.041 Uiso 1 1 calc R . . H1B H 0.3609 0.6535 0.5231 0.041 Uiso 1 1 calc R . . C1 C 0.2076(7) 0.7686(7) 0.0504(6) 0.0305(12) Uani 1 1 d . . . C5 C 0.3440(9) 0.9691(10) -0.1260(8) 0.0483(17) Uani 1 1 d . . . H5 H 0.3579 1.0775 -0.1629 0.058 Uiso 1 1 calc R . . C4 C 0.4378(9) 0.8493(10) -0.1929(8) 0.0501(18) Uani 1 1 d . . . H4 H 0.5169 0.8762 -0.2741 0.060 Uiso 1 1 calc R . . C6 C 0.2269(8) 0.9284(8) -0.0019(7) 0.0409(14) Uani 1 1 d . . . H6 H 0.1631 1.0094 0.0443 0.049 Uiso 1 1 calc R . . C2 C 0.2999(8) 0.6441(9) -0.0175(7) 0.0424(15) Uani 1 1 d . . . H2 H 0.2853 0.5354 0.0175 0.051 Uiso 1 1 calc R . . C3 C 0.4153(9) 0.6903(10) -0.1405(8) 0.0485(17) Uani 1 1 d . . . H3 H 0.4788 0.6101 -0.1881 0.058 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 C7 0.049(3) 0.019(3) 0.037(3) -0.005(2) 0.009(3) 0.003(2) C8 0.044(3) 0.028(3) 0.039(3) -0.007(3) 0.005(3) -0.006(2) Cl1 0.0554(9) 0.0267(8) 0.0444(8) -0.0108(6) 0.0024(7) -0.0079(6) Pt1 0.02879(14) 0.02025(14) 0.02808(14) -0.00184(9) 0.00420(9) -0.00139(9) Se1 0.0310(3) 0.0249(3) 0.0319(3) -0.0015(2) 0.0019(2) 0.0004(2) Cl2 0.0353(7) 0.0372(9) 0.0441(8) 0.0100(7) 0.0021(6) 0.0031(6) N1 0.035(3) 0.032(3) 0.035(3) -0.006(2) 0.002(2) -0.004(2) C1 0.034(3) 0.030(3) 0.026(3) 0.002(2) 0.000(2) 0.001(2) C5 0.056(4) 0.045(4) 0.041(3) 0.008(3) 0.004(3) -0.011(3) C4 0.048(4) 0.065(6) 0.037(3) -0.001(3) 0.009(3) -0.008(3) C6 0.046(3) 0.036(4) 0.041(3) -0.002(3) 0.000(3) -0.001(3) C2 0.051(4) 0.036(4) 0.037(3) 0.000(3) 0.009(3) 0.008(3) C3 0.051(4) 0.057(5) 0.036(3) -0.006(3) 0.006(3) 0.009(3) _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 C7 C8 1.509(9) . ? C7 Se1 1.959(6) . ? C7 N1 2.428(7) . ? C8 N1 1.475(8) . ? C8 Se1 2.841(6) . ? Cl1 Pt1 2.3088(16) . ? Cl1 Se1 3.3320(18) . ? Cl1 Cl2 3.365(2) . ? Cl1 N1 3.443(5) 2_566 ? Pt1 N1 2.039(5) . ? Pt1 Cl2 2.3296(15) . ? Pt1 Se1 2.3669(6) . ? Pt1 Pt1 3.4509(5) 2_566 ? Se1 C1 1.949(5) . ? Se1 N1 3.059(5) . ? Se1 Cl2 3.4939(15) 2_566 ? Cl2 N1 3.055(6) . ? Cl2 N1 3.330(5) 2_666 ? Cl2 Se1 3.4939(15) 2_566 ? N1 Cl2 3.330(5) 2_666 ? N1 Cl1 3.443(5) 2_566 ? C1 C6 1.365(9) . ? C1 C2 1.396(8) . ? C5 C4 1.368(10) . ? C5 C6 1.402(9) . ? C4 C3 1.363(11) . ? C2 C3 1.396(9) . ? 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 C8 C7 Se1 109.3(4) . . ? C8 C7 N1 35.1(3) . . ? Se1 C7 N1 87.7(2) . . ? N1 C8 C7 108.9(5) . . ? N1 C8 Se1 83.9(3) . . ? C7 C8 Se1 40.6(3) . . ? Pt1 Cl1 Se1 45.26(3) . . ? Pt1 Cl1 Cl2 43.73(4) . . ? Se1 Cl1 Cl2 88.98(5) . . ? Pt1 Cl1 N1 81.12(9) . 2_566 ? Se1 Cl1 N1 82.20(9) . 2_566 ? Cl2 Cl1 N1 86.01(9) . 2_566 ? N1 Pt1 Cl1 178.17(14) . . ? N1 Pt1 Cl2 88.50(16) . . ? Cl1 Pt1 Cl2 93.02(7) . . ? N1 Pt1 Se1 87.61(15) . . ? Cl1 Pt1 Se1 90.89(5) . . ? Cl2 Pt1 Se1 175.87(4) . . ? N1 Pt1 Pt1 84.54(14) . 2_566 ? Cl1 Pt1 Pt1 94.33(4) . 2_566 ? Cl2 Pt1 Pt1 94.14(4) . 2_566 ? Se1 Pt1 Pt1 86.872(17) . 2_566 ? C1 Se1 C7 98.7(3) . . ? C1 Se1 Pt1 102.64(17) . . ? C7 Se1 Pt1 93.41(19) . . ? C1 Se1 C8 86.1(2) . . ? C7 Se1 C8 30.1(2) . . ? Pt1 Se1 C8 69.64(13) . . ? C1 Se1 N1 98.76(19) . . ? C7 Se1 N1 52.5(2) . . ? Pt1 Se1 N1 41.76(10) . . ? C8 Se1 N1 28.64(16) . . ? C1 Se1 Cl1 100.47(18) . . ? C7 Se1 Cl1 136.06(19) . . ? Pt1 Se1 Cl1 43.85(3) . . ? C8 Se1 Cl1 113.18(14) . . ? N1 Se1 Cl1 85.60(10) . . ? C1 Se1 Cl2 164.55(17) . 2_566 ? C7 Se1 Cl2 76.57(18) . 2_566 ? Pt1 Se1 Cl2 92.38(3) . 2_566 ? C8 Se1 Cl2 95.96(13) . 2_566 ? N1 Se1 Cl2 90.00(10) . 2_566 ? Cl1 Se1 Cl2 92.84(4) . 2_566 ? Pt1 Cl2 N1 41.84(10) . . ? Pt1 Cl2 N1 115.38(11) . 2_666 ? N1 Cl2 N1 96.55(13) . 2_666 ? Pt1 Cl2 Cl1 43.24(4) . . ? N1 Cl2 Cl1 85.08(11) . . ? N1 Cl2 Cl1 122.24(11) 2_666 . ? Pt1 Cl2 Se1 86.43(4) . 2_566 ? N1 Cl2 Se1 85.43(10) . 2_566 ? N1 Cl2 Se1 149.10(10) 2_666 2_566 ? Cl1 Cl2 Se1 88.66(5) . 2_566 ? C8 N1 Pt1 116.3(4) . . ? C8 N1 C7 36.0(3) . . ? Pt1 N1 C7 89.6(2) . . ? C8 N1 Cl2 159.5(4) . . ? Pt1 N1 Cl2 49.66(12) . . ? C7 N1 Cl2 138.8(2) . . ? C8 N1 Se1 67.4(3) . . ? Pt1 N1 Se1 50.63(11) . . ? C7 N1 Se1 39.79(16) . . ? Cl2 N1 Se1 100.28(15) . . ? C8 N1 Cl2 89.0(3) . 2_666 ? Pt1 N1 Cl2 108.60(19) . 2_666 ? C7 N1 Cl2 121.7(2) . 2_666 ? Cl2 N1 Cl2 83.45(13) . 2_666 ? Se1 N1 Cl2 120.76(16) . 2_666 ? C8 N1 Cl1 98.4(3) . 2_566 ? Pt1 N1 Cl1 99.98(18) . 2_566 ? C7 N1 Cl1 79.73(19) . 2_566 ? Cl2 N1 Cl1 98.96(14) . 2_566 ? Se1 N1 Cl1 94.83(13) . 2_566 ? Cl2 N1 Cl1 143.50(16) 2_666 2_566 ? C6 C1 C2 121.8(6) . . ? C6 C1 Se1 120.6(4) . . ? C2 C1 Se1 117.4(5) . . ? C4 C5 C6 120.0(7) . . ? C3 C4 C5 119.9(6) . . ? C1 C6 C5 119.3(6) . . ? C1 C2 C3 116.9(7) . . ? C4 C3 C2 122.1(6) . . ? 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 N1 H1A Cl1 0.90 2.61 3.443(5) 154.9 2_566 N1 H1B Cl2 0.90 2.52 3.330(5) 149.8 2_666 _diffrn_measured_fraction_theta_max 0.949 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.949 _refine_diff_density_max 1.962 _refine_diff_density_min -2.753 _refine_diff_density_rms 0.241 data_mcptn _database_code_depnum_ccdc_archive 'CCDC 280996' _audit_creation_method SHELXL-97 _chemical_name_systematic ; cis-dichloro[2-benzylselanyl)ethanamine]platinum(II) ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C9 H13 Cl2 N Pt Se' _chemical_formula_weight 480.15 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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)/c 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 10.5679(8) _cell_length_b 10.7752(9) _cell_length_c 11.4873(9) _cell_angle_alpha 90.00 _cell_angle_beta 98.4850(10) _cell_angle_gamma 90.00 _cell_volume 1293.76(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4196 _cell_measurement_theta_min 2.61 _cell_measurement_theta_max 27.50 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 880 _exptl_absorpt_coefficient_mu 14.036 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.118 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ; Sheldrick, G. M. SADABS ; _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 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_% 2 _diffrn_reflns_number 6905 _diffrn_reflns_av_R_equivalents 0.0495 _diffrn_reflns_av_sigmaI/netI 0.0619 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_theta_max 27.50 _reflns_number_total 2764 _reflns_number_gt 2348 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0586P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2764 _refine_ls_number_parameters 127 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0516 _refine_ls_R_factor_gt 0.0469 _refine_ls_wR_factor_ref 0.1115 _refine_ls_wR_factor_gt 0.1102 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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 0.54544(2) 0.07950(2) 0.37397(2) 0.03329(14) Uani 1 1 d . . . Se1 Se 0.71184(7) 0.13754(8) 0.52018(7) 0.0405(2) Uani 1 1 d . . . Cl2 Cl 0.37320(18) 0.0343(2) 0.23665(18) 0.0478(5) Uani 1 1 d . . . Cl1 Cl 0.6494(2) -0.08283(19) 0.3017(2) 0.0519(6) Uani 1 1 d . . . C8 C 0.6281(8) 0.2613(8) 0.6051(7) 0.049(2) Uani 1 1 d . . . H8A H 0.5850 0.2231 0.6649 0.058 Uiso 1 1 calc R . . H8B H 0.6890 0.3220 0.6420 0.058 Uiso 1 1 calc R . . C4 C 0.9516(10) 0.4845(13) 0.6654(13) 0.083(3) Uani 1 1 d . . . H4 H 0.9309 0.5618 0.6933 0.100 Uiso 1 1 calc R . . C9 C 0.5340(8) 0.3198(8) 0.5107(8) 0.050(2) Uani 1 1 d . . . H9A H 0.4784 0.3755 0.5460 0.060 Uiso 1 1 calc R . . H9B H 0.5793 0.3680 0.4586 0.060 Uiso 1 1 calc R . . C1 C 0.8053(7) 0.2525(8) 0.4274(7) 0.0463(19) Uani 1 1 d . . . H1A H 0.8517 0.2078 0.3738 0.056 Uiso 1 1 calc R . . H1B H 0.7480 0.3119 0.3835 0.056 Uiso 1 1 calc R . . C3 C 0.8746(10) 0.4286(10) 0.5715(12) 0.068(3) Uani 1 1 d . . . H3 H 0.8030 0.4728 0.5373 0.082 Uiso 1 1 calc R . . C2 C 0.8942(8) 0.3138(9) 0.5240(8) 0.050(2) Uani 1 1 d . . . C6 C 1.0772(10) 0.3144(13) 0.6635(13) 0.090(4) Uani 1 1 d . . . H6 H 1.1520 0.2730 0.6940 0.107 Uiso 1 1 calc R . . C5 C 1.0541(13) 0.4249(14) 0.7134(15) 0.093(5) Uani 1 1 d . . . H5 H 1.1080 0.4564 0.7779 0.112 Uiso 1 1 calc R . . N1 N 0.4566(6) 0.2233(6) 0.4425(6) 0.0458(16) Uani 1 1 d . . . H1C H 0.4071 0.2613 0.3825 0.055 Uiso 1 1 calc R . . H1D H 0.4037 0.1910 0.4893 0.055 Uiso 1 1 calc R . . C7 C 0.9982(9) 0.2577(10) 0.5702(11) 0.071(3) Uani 1 1 d . . . H7 H 1.0199 0.1810 0.5417 0.085 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 0.0315(2) 0.0282(2) 0.0407(2) 0.00033(11) 0.00709(13) -0.00121(11) Se1 0.0376(4) 0.0352(4) 0.0473(5) 0.0008(3) 0.0013(3) -0.0013(3) Cl2 0.0360(10) 0.0507(12) 0.0557(12) 0.0003(10) 0.0032(8) -0.0080(9) Cl1 0.0433(11) 0.0406(12) 0.0733(15) -0.0154(9) 0.0135(10) 0.0030(9) C8 0.055(5) 0.042(5) 0.050(5) -0.014(4) 0.012(4) -0.007(4) C4 0.058(7) 0.072(8) 0.123(9) -0.028(8) 0.021(6) -0.028(6) C9 0.059(5) 0.036(5) 0.059(5) -0.005(4) 0.023(4) 0.006(4) C1 0.038(4) 0.046(5) 0.055(5) 0.003(4) 0.008(4) -0.001(4) C3 0.047(6) 0.055(7) 0.103(9) -0.005(5) 0.012(6) -0.006(5) C2 0.032(4) 0.051(5) 0.067(5) 0.007(4) 0.008(4) -0.003(4) C6 0.046(6) 0.081(10) 0.134(11) 0.011(8) -0.011(6) -0.008(6) C5 0.058(8) 0.099(12) 0.118(12) -0.006(8) -0.004(7) -0.032(7) N1 0.044(4) 0.040(4) 0.055(4) 0.009(3) 0.013(3) 0.013(3) C7 0.043(5) 0.054(7) 0.112(8) 0.009(6) 0.002(5) 0.002(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 N1 2.030(6) . ? Pt1 Cl2 2.2784(19) . ? Pt1 Cl1 2.286(2) . ? Pt1 Se1 2.3309(8) . ? Pt1 Pt1 3.6142(6) 3_656 ? Se1 C8 1.941(8) . ? Se1 C1 1.989(8) . ? Se1 C2 2.702(9) . ? Se1 C9 2.709(8) . ? Se1 N1 2.867(6) . ? Se1 Cl1 3.447(2) . ? Se1 Cl2 3.575(2) 3_656 ? Cl2 N1 3.147(7) . ? Cl2 Cl1 3.167(3) . ? Cl2 Se1 3.575(2) 3_656 ? Cl1 N1 3.544(7) 2_645 ? Cl1 N1 3.627(7) 3_656 ? C8 C9 1.498(12) . ? C8 N1 2.438(10) . ? C4 C5 1.309(18) . ? C4 C3 1.389(17) . ? C9 N1 1.475(11) . ? C1 C2 1.498(12) . ? C3 C2 1.380(14) . ? C2 C7 1.297(12) . ? C6 C5 1.359(18) . ? C6 C7 1.399(17) . ? N1 Cl1 3.544(7) 2_655 ? N1 Cl1 3.627(7) 3_656 ? 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 Cl2 93.6(2) . . ? N1 Pt1 Cl1 178.4(2) . . ? Cl2 Pt1 Cl1 87.86(8) . . ? N1 Pt1 Se1 81.88(19) . . ? Cl2 Pt1 Se1 175.52(6) . . ? Cl1 Pt1 Se1 96.61(6) . . ? N1 Pt1 Pt1 81.85(19) . 3_656 ? Cl2 Pt1 Pt1 100.00(5) . 3_656 ? Cl1 Pt1 Pt1 97.30(6) . 3_656 ? Se1 Pt1 Pt1 79.12(2) . 3_656 ? C8 Se1 C1 98.1(4) . . ? C8 Se1 Pt1 101.2(3) . . ? C1 Se1 Pt1 99.3(2) . . ? C8 Se1 C2 83.4(3) . . ? C1 Se1 C2 33.0(3) . . ? Pt1 Se1 C2 131.37(19) . . ? C8 Se1 C9 32.6(3) . . ? C1 Se1 C9 85.6(3) . . ? Pt1 Se1 C9 73.76(19) . . ? C2 Se1 C9 88.9(3) . . ? C8 Se1 N1 57.1(3) . . ? C1 Se1 N1 98.7(3) . . ? Pt1 Se1 N1 44.51(14) . . ? C2 Se1 N1 114.5(2) . . ? C9 Se1 N1 30.5(2) . . ? C8 Se1 Cl1 141.9(3) . . ? C1 Se1 Cl1 95.5(3) . . ? Pt1 Se1 Cl1 41.20(4) . . ? C2 Se1 Cl1 123.8(2) . . ? C9 Se1 Cl1 114.38(19) . . ? N1 Se1 Cl1 85.71(14) . . ? C8 Se1 Cl2 77.1(3) . 3_656 ? C1 Se1 Cl2 160.6(2) . 3_656 ? Pt1 Se1 Cl2 100.03(4) . 3_656 ? C2 Se1 Cl2 127.8(2) . 3_656 ? C9 Se1 Cl2 98.86(19) . 3_656 ? N1 Se1 Cl2 94.40(14) . 3_656 ? Cl1 Se1 Cl2 99.73(6) . 3_656 ? Pt1 Cl2 N1 40.08(12) . . ? Pt1 Cl2 Cl1 46.17(5) . . ? N1 Cl2 Cl1 86.25(13) . . ? Pt1 Cl2 Se1 80.62(6) . 3_656 ? N1 Cl2 Se1 79.79(13) . 3_656 ? Cl1 Cl2 Se1 86.47(7) . 3_656 ? Pt1 Cl1 Cl2 45.97(6) . . ? Pt1 Cl1 Se1 42.19(4) . . ? Cl2 Cl1 Se1 88.16(6) . . ? Pt1 Cl1 N1 128.74(14) . 2_645 ? Cl2 Cl1 N1 82.85(13) . 2_645 ? Se1 Cl1 N1 170.56(14) . 2_645 ? Pt1 Cl1 N1 78.61(12) . 3_656 ? Cl2 Cl1 N1 88.47(12) . 3_656 ? Se1 Cl1 N1 75.30(12) . 3_656 ? N1 Cl1 N1 107.22(10) 2_645 3_656 ? C9 C8 Se1 103.2(5) . . ? C9 C8 N1 34.6(4) . . ? Se1 C8 N1 80.9(3) . . ? C5 C4 C3 118.0(13) . . ? N1 C9 C8 110.2(7) . . ? N1 C9 Se1 80.7(4) . . ? C8 C9 Se1 44.2(4) . . ? C2 C1 Se1 100.6(5) . . ? C2 C3 C4 126.2(11) . . ? C7 C2 C3 115.1(10) . . ? C7 C2 C1 119.9(9) . . ? C3 C2 C1 125.0(9) . . ? C7 C2 Se1 103.8(7) . . ? C3 C2 Se1 119.2(7) . . ? C1 C2 Se1 46.3(4) . . ? C5 C6 C7 125.6(12) . . ? C4 C5 C6 116.2(13) . . ? C9 N1 Pt1 119.5(5) . . ? C9 N1 C8 35.2(4) . . ? Pt1 N1 C8 95.2(3) . . ? C9 N1 Se1 68.8(4) . . ? Pt1 N1 Se1 53.61(15) . . ? C8 N1 Se1 42.0(2) . . ? C9 N1 Cl2 158.0(5) . . ? Pt1 N1 Cl2 46.27(15) . . ? C8 N1 Cl2 141.1(3) . . ? Se1 N1 Cl2 99.88(19) . . ? C9 N1 Cl1 95.2(5) . 2_655 ? Pt1 N1 Cl1 104.7(2) . 2_655 ? C8 N1 Cl1 128.3(3) . 2_655 ? Se1 N1 Cl1 127.5(2) . 2_655 ? Cl2 N1 Cl1 76.47(16) . 2_655 ? C9 N1 Cl1 94.4(5) . 3_656 ? Pt1 N1 Cl1 102.2(2) . 3_656 ? C8 N1 Cl1 74.5(3) . 3_656 ? Se1 N1 Cl1 90.13(17) . 3_656 ? Cl2 N1 Cl1 104.7(2) . 3_656 ? Cl1 N1 Cl1 142.0(2) 2_655 3_656 ? C2 C7 C6 118.9(11) . . ? 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 N1 H1D Cl1 0.90 2.80 3.627(7) 153.3 3_656 N1 H1D Cl1 0.90 3.52 3.902(7) 108.4 ? _diffrn_measured_fraction_theta_max 0.929 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.929 _refine_diff_density_max 3.225 _refine_diff_density_min -2.627 _refine_diff_density_rms 0.279