# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2252 data_sdorudmso_RuCl2(dmso)(Setripod) #---------------------------------------------------------------- _audit_creation_date '19100-09-11' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; ? ; #---------------------------------------------------------------- _publ_requested_journal ' J. Chem. Soc., DaltonTrans.' _publ_contact_author_name ' Professor W. Levason' _publ_contact_author_address ; Department of Chemistry University of Southampton Highfield Southampton SO17 1BJ ; _publ_contact_letter ; This is the CIF file for the structure of [RuCl2(dmso){MeC(CH2SeMe)3}] included in Dalton manuscript number B007487J. ; _publ_contact_author_phone ' 023 80 593792' _publ_contact_author_fax ' 023 80 593781 ' _publ_contact_author_email ' wxl@soton.ac.uk ' _publ_section_references ; Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.8. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P., Garcia-Granda, S., Gould, R.O., Smits, J.M.M. and Smykalla, C. (1992). The DIRDIF program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. ; #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC DiffractometerControl' _computing_cell_refinement 'MSC/AFC DiffractometerControl' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ; DIRDIF92 PATTY (Beurskens, 1992) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #------------------------------------------------------------------------------ _cell_length_a 10.13(1) _cell_length_b 13.486(6) _cell_length_c 13.396(7) _cell_angle_alpha 90 _cell_angle_beta 101.49(5) _cell_angle_gamma 90 _cell_volume 1794(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(1) _cell_measurement_reflns_used 21 _cell_measurement_theta_min 23.3 _cell_measurement_theta_max 24.9 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c ' _symmetry_Int_Tables_number 9 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x,1/2+y, +z' ' +x, -y,1/2+z' '1/2+x,1/2-y,1/2+z' #------------------------------------------------------------------------------ _exptl_crystal_description 'column' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.14 _exptl_crystal_density_diffrn 2.226 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 601.22 _chemical_formula_analytical ? _chemical_formula_sum 'C10 H24 Cl2 O S Ru Se3 ' _chemical_formula_moiety 'C10 H24 Cl2 O S Ru Se3 ' _chemical_formula_structural [RuCl2(dmso){MeC(CH2SeMe)3}] _chemical_compound_source ? _exptl_crystal_F_000 1152.00 _exptl_absorpt_coefficient_mu 7.363 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details ; (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.631 _exptl_special_details ; The scan width was (1.05+0.35tan\q)\% with an \w scan speed of 0\% per minute (up to 5 scans to achieve I/\s(I) > 15). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #------------------------------------------------------------------------------ _diffrn_ambient_temperature 150.0(1) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 3.34 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 5 1 -3 3 2 0 4 -3 _diffrn_reflns_number 1733 _reflns_number_total 1634 _reflns_number_gt 1417 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.08616 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 24.99 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.05150 _diffrn_orient_matrix_UB_12 0.05401 _diffrn_orient_matrix_UB_13 -0.04178 _diffrn_orient_matrix_UB_21 -0.08188 _diffrn_orient_matrix_UB_22 -0.01773 _diffrn_orient_matrix_UB_23 0.02728 _diffrn_orient_matrix_UB_31 0.02795 _diffrn_orient_matrix_UB_32 0.04761 _diffrn_orient_matrix_UB_33 0.05756 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 40 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 96 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; S 0 4 0.110 0.124 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 4 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 8 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Se 0 12 -0.178 2.223 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru 0 4 -1.420 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Ru(1) 0.367(4) 0.22071(7) -0.389(3) 0.0138(2) 1.000 . Uani d ? Se(1) 0.492(4) 0.31345(9) -0.498(3) 0.0192(3) 1.000 . Uani d ? Se(2) 0.370(4) 0.36162(8) -0.277(3) 0.0174(3) 1.000 . Uani d ? Se(3) 0.150(4) 0.28301(8) -0.485(3) 0.0173(3) 1.000 . Uani d ? Cl(1) 0.587(4) 0.1627(2) -0.299(3) 0.0233(7) 1.000 . Uani d ? Cl(2) 0.352(4) 0.0799(2) -0.506(3) 0.0251(8) 1.000 . Uani d ? S(1) 0.271(4) 0.1218(2) -0.287(3) 0.0172(7) 1.000 . Uani d ? O(1) 0.123(4) 0.1058(7) -0.316(3) 0.031(2) 1.000 . Uani d ? C(1) 0.432(4) 0.279(1) -0.640(3) 0.026(3) 1.000 . Uani d ? C(2) 0.440(4) 0.4515(9) -0.506(3) 0.026(3) 1.000 . Uani d ? C(3) 0.309(4) 0.4777(9) -0.473(3) 0.024(3) 1.000 . Uani d ? C(4) 0.321(4) 0.4794(9) -0.360(3) 0.024(3) 1.000 . Uani d ? C(5) 0.567(4) 0.393(1) -0.225(3) 0.027(3) 1.000 . Uani d ? C(6) 0.184(4) 0.4186(9) -0.530(3) 0.028(3) 1.000 . Uani d ? C(7) 0.040(4) 0.3216(9) -0.391(3) 0.023(3) 1.000 . Uani d ? C(8) 0.283(4) 0.5911(9) -0.505(3) 0.040(4) 1.000 . Uani d ? C(9) 0.308(4) 0.159(1) -0.153(3) 0.029(3) 1.000 . Uani d ? C(10) 0.349(4) 0.0012(9) -0.275(3) 0.031(3) 1.000 . Uani d ? H(1) 0.3470 0.2906 -0.6629 0.035 1.000 . Uiso c ? H(2) 0.4871 0.3201 -0.6834 0.035 1.000 . Uiso c ? H(3) 0.4604 0.2119 -0.6535 0.035 1.000 . Uiso c ? H(4) 0.5178 0.4888 -0.4661 0.035 1.000 . Uiso c ? H(5) 0.4403 0.4722 -0.5769 0.035 1.000 . Uiso c ? H(6) 0.2449 0.5014 -0.3494 0.032 1.000 . Uiso c ? H(7) 0.3958 0.5290 -0.3374 0.032 1.000 . Uiso c ? H(8) 0.6158 0.3417 -0.1829 0.035 1.000 . Uiso c ? H(9) 0.6195 0.3994 -0.2825 0.035 1.000 . Uiso c ? H(10) 0.5826 0.4541 -0.1899 0.035 1.000 . Uiso c ? H(11) 0.2012 0.4157 -0.6015 0.034 1.000 . Uiso c ? H(12) 0.1156 0.4589 -0.5279 0.034 1.000 . Uiso c ? H(13) 0.0967 0.3635 -0.3421 0.030 1.000 . Uiso c ? H(14) -0.0300 0.3553 -0.4284 0.030 1.000 . Uiso c ? H(15) 0.0197 0.2637 -0.3613 0.030 1.000 . Uiso c ? H(16) 0.3659 0.6301 -0.4759 0.047 1.000 . Uiso c ? H(17) 0.2823 0.5968 -0.5804 0.047 1.000 . Uiso c ? H(18) 0.2117 0.6145 -0.4893 0.047 1.000 . Uiso c ? H(19) 0.2891 0.1075 -0.1141 0.035 1.000 . Uiso c ? H(20) 0.4109 0.1695 -0.1326 0.035 1.000 . Uiso c ? H(21) 0.2697 0.2180 -0.1458 0.035 1.000 . Uiso c ? H(22) 0.3246 -0.0350 -0.2249 0.039 1.000 . Uiso c ? H(23) 0.3325 -0.0334 -0.3393 0.039 1.000 . Uiso c ? H(24) 0.4511 0.0076 -0.2584 0.039 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.0137(4) 0.0131(4) 0.0153(4) 0.0011(3) 0.0042(3) -0.0007(3) Se(1) 0.0179(6) 0.0220(6) 0.0198(6) 0.0017(5) 0.0087(4) 0.0030(5) Se(2) 0.0226(6) 0.0151(6) 0.0155(5) -0.0023(5) 0.0063(4) -0.0002(4) Se(3) 0.0150(6) 0.0163(5) 0.0202(6) 0.0022(5) 0.0024(4) -0.0009(5) Cl(1) 0.017(1) 0.027(1) 0.024(2) 0.006(1) 0.002(1) 0.002(1) Cl(2) 0.033(2) 0.020(1) 0.023(1) 0.004(1) 0.006(1) -0.008(1) S(1) 0.015(1) 0.015(1) 0.022(1) 0.002(1) 0.005(1) 0.004(1) O(1) 0.014(2) 0.030(5) 0.049(5) -0.006(4) 0.006(4) -0.004(5) C(1) 0.029(7) 0.033(7) 0.019(3) 0.009(6) 0.011(5) 0.002(5) C(2) 0.031(6) 0.017(3) 0.038(7) -0.010(4) 0.024(6) 0.001(5) C(3) 0.032(6) 0.011(5) 0.030(5) 0.009(4) 0.012(5) -0.001(5) C(4) 0.025(7) 0.019(5) 0.030(5) 0.005(5) 0.008(5) 0.013(4) C(5) 0.027(3) 0.025(6) 0.024(6) -0.014(6) -0.008(5) -0.006(5) C(6) 0.020(6) 0.021(4) 0.041(7) 0.009(4) 0.005(5) 0.023(5) C(7) 0.025(7) 0.023(6) 0.026(6) 0.012(5) 0.018(4) 0.009(5) C(8) 0.07(1) 0.010(5) 0.041(8) 0.013(7) 0.016(8) -0.001(5) C(9) 0.038(8) 0.027(7) 0.022(3) -0.003(6) 0.008(6) 0.001(5) C(10) 0.044(9) 0.010(4) 0.038(7) 0.005(4) 0.005(6) 0.016(5) #------------------------------------------------------------------------------ _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) +0.00040|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef - _refine_ls_abs_structure_details - _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 1417 _refine_ls_number_parameters 163 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0402 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0538 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.489 _refine_ls_shift/su_max 0.0540 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -1.79 _refine_diff_density_max 0.91 #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru(1) Se(1) 2.455(2) . . yes Ru(1) Se(2) 2.417(2) . . yes Ru(1) Se(3) 2.466(2) . . yes Ru(1) Cl(1) 2.441(4) . . yes Ru(1) Cl(2) 2.448(4) . . yes Ru(1) S(1) 2.258(4) . . yes Se(1) C(1) 1.94(2) . . yes Se(1) C(2) 1.93(2) . . yes Se(2) C(4) 1.95(1) . . yes Se(2) C(5) 2.02(2) . . yes Se(3) C(6) 1.98(1) . . yes Se(3) C(7) 1.91(1) . . yes S(1) O(1) 1.49(1) . . yes S(1) C(9) 1.83(2) . . yes S(1) C(10) 1.80(2) . . yes C(1) H(1) 0.87 . . no C(1) H(2) 1.04 . . no C(1) H(3) 0.97 . . no C(2) C(3) 1.52(2) . . yes C(2) H(4) 1.00 . . no C(2) H(5) 0.99 . . no C(3) C(4) 1.50(2) . . yes C(3) C(6) 1.56(2) . . yes C(3) C(8) 1.59(2) . . yes C(4) H(6) 0.86 . . no C(4) H(7) 1.01 . . no C(5) H(8) 0.97 . . no C(5) H(9) 1.03 . . no C(5) H(10) 0.94 . . no C(6) H(11) 1.01 . . no C(6) H(12) 0.89 . . no C(7) H(13) 0.96 . . no C(7) H(14) 0.90 . . no C(7) H(15) 0.92 . . no C(8) H(16) 1.00 . . no C(8) H(17) 1.01 . . no C(8) H(18) 0.86 . . no C(9) H(19) 0.91 . . no C(9) H(20) 1.03 . . no C(9) H(21) 0.90 . . no C(10) H(22) 0.90 . . no C(10) H(23) 0.97 . . no C(10) H(24) 1.02 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Se(1) Ru(1) Se(2) 91.29(6) . . . yes Se(1) Ru(1) Se(3) 91.75(8) . . . yes Se(1) Ru(1) Cl(1) 85.7(1) . . . yes Se(1) Ru(1) Cl(2) 89.4(1) . . . yes Se(1) Ru(1) S(1) 173.2(1) . . . yes Se(2) Ru(1) Se(3) 87.49(6) . . . yes Se(2) Ru(1) Cl(1) 92.8(1) . . . yes Se(2) Ru(1) Cl(2) 177.1(1) . . . yes Se(2) Ru(1) S(1) 92.6(1) . . . yes Se(3) Ru(1) Cl(1) 177.5(1) . . . yes Se(3) Ru(1) Cl(2) 89.7(1) . . . yes Se(3) Ru(1) S(1) 94.0(1) . . . yes Cl(1) Ru(1) Cl(2) 90.1(1) . . . yes Cl(1) Ru(1) S(1) 88.5(1) . . . yes Cl(2) Ru(1) S(1) 87.0(1) . . . yes Ru(1) Se(1) C(1) 111.2(5) . . . yes Ru(1) Se(1) C(2) 111.0(4) . . . yes C(1) Se(1) C(2) 98.3(7) . . . yes Ru(1) Se(2) C(4) 108.5(5) . . . yes Ru(1) Se(2) C(5) 105.8(5) . . . yes C(4) Se(2) C(5) 98.6(7) . . . yes Ru(1) Se(3) C(6) 106.3(5) . . . yes Ru(1) Se(3) C(7) 109.0(5) . . . yes C(6) Se(3) C(7) 96.4(7) . . . yes Ru(1) S(1) O(1) 117.5(5) . . . yes Ru(1) S(1) C(9) 113.7(6) . . . yes Ru(1) S(1) C(10) 110.9(6) . . . yes O(1) S(1) C(9) 107.0(8) . . . yes O(1) S(1) C(10) 107.1(8) . . . yes C(9) S(1) C(10) 98.7(8) . . . yes Se(1) C(1) H(1) 113.2 . . . no Se(1) C(1) H(2) 108.5 . . . no Se(1) C(1) H(3) 110.9 . . . no H(1) C(1) H(2) 108.0 . . . no H(1) C(1) H(3) 114.7 . . . no H(2) C(1) H(3) 100.5 . . . no Se(1) C(2) C(3) 117(1) . . . yes Se(1) C(2) H(4) 105.9 . . . no Se(1) C(2) H(5) 106.1 . . . no C(3) C(2) H(4) 111.7 . . . no C(3) C(2) H(5) 112.6 . . . no H(4) C(2) H(5) 102.6 . . . no C(2) C(3) C(4) 113(1) . . . yes C(2) C(3) C(6) 114(1) . . . yes C(2) C(3) C(8) 104(1) . . . yes C(4) C(3) C(6) 114(1) . . . yes C(4) C(3) C(8) 104(1) . . . yes C(6) C(3) C(8) 107(1) . . . yes Se(2) C(4) C(3) 122(1) . . . yes Se(2) C(4) H(6) 109.0 . . . no Se(2) C(4) H(7) 106.1 . . . no C(3) C(4) H(6) 105.8 . . . no C(3) C(4) H(7) 102.5 . . . no H(6) C(4) H(7) 111.4 . . . no Se(2) C(5) H(8) 114.0 . . . no Se(2) C(5) H(9) 112.5 . . . no Se(2) C(5) H(10) 114.6 . . . no H(8) C(5) H(9) 102.0 . . . no H(8) C(5) H(10) 108.7 . . . no H(9) C(5) H(10) 103.8 . . . no Se(3) C(6) C(3) 120(1) . . . yes Se(3) C(6) H(11) 109.3 . . . no Se(3) C(6) H(12) 111.6 . . . no C(3) C(6) H(11) 102.0 . . . no C(3) C(6) H(12) 103.4 . . . no H(11) C(6) H(12) 110.0 . . . no Se(3) C(7) H(13) 104.9 . . . no Se(3) C(7) H(14) 105.2 . . . no Se(3) C(7) H(15) 105.0 . . . no H(13) C(7) H(14) 112.3 . . . no H(13) C(7) H(15) 111.3 . . . no H(14) C(7) H(15) 116.9 . . . no C(3) C(8) H(16) 108.8 . . . no C(3) C(8) H(17) 108.1 . . . no C(3) C(8) H(18) 112.6 . . . no H(16) C(8) H(17) 101.2 . . . no H(16) C(8) H(18) 113.1 . . . no H(17) C(8) H(18) 112.4 . . . no S(1) C(9) H(19) 109.3 . . . no S(1) C(9) H(20) 107.2 . . . no S(1) C(9) H(21) 109.5 . . . no H(19) C(9) H(20) 106.1 . . . no H(19) C(9) H(21) 117.9 . . . no H(20) C(9) H(21) 106.4 . . . no S(1) C(10) H(22) 112.3 . . . no S(1) C(10) H(23) 110.8 . . . no S(1) C(10) H(24) 110.6 . . . no H(22) C(10) H(23) 112.1 . . . no H(22) C(10) H(24) 108.0 . . . no H(23) C(10) H(24) 102.7 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) C(5) 3.21(2) . 3_445 no O(1) C(4) 3.45(2) . 3_445 no O(1) C(2) 3.52(2) . 3_445 no C(5) C(10) 3.40(3) . 3 no #------------------------------------------------------------------------------ data_sdoruse3_RuCl2(PPh3)(Setripod) #------------------------------------------------------------------------------ _audit_creation_date '19100-09-11' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; ? ; #------------------------------------------------------------------------------ _publ_requested_journal ' J. Chem. Soc., DaltonTrans.' _publ_contact_author_name ' Prof. W. Levason' _publ_contact_author_address ; Department of Chemistry University of Southampton Highfield Southampton SO17 1BJ ; _publ_contact_letter ; This is the CIF file for the structure of [RuCl2(PPh3){MeC(CH2SeMe)3}] included in Dalton manuscript number B007487J. ; _publ_contact_author_phone ' 023 80 593792' _publ_contact_author_fax ' 023 80 593781 ' _publ_contact_author_email ' wxl@soton.ac.uk ' _publ_section_references ; Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.8. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P., Garcia-Granda, S., Gould, R.O., Smits, J.M.M. and Smykalla, C. (1992). The DIRDIF program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. ; #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC DiffractometerControl' _computing_cell_refinement 'MSC/AFC DiffractometerControl' _computing_data_reduction 'teXsan (MSC, 1992-1997)' _computing_structure_solution ; DIRDIF92 PATTY (Beurskens, 1992) ; _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #------------------------------------------------------------------------------ _cell_length_a 16.001(7) _cell_length_b 22.237(7) _cell_length_c 15.686(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5581(3) _cell_formula_units_Z 8 _cell_measurement_temperature 150.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.5 _cell_measurement_theta_max 18.8 #------------------------------------------------------------------------------ _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a ' _symmetry_Int_Tables_number 61 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' '1/2-x, -y,1/2+z' ' -x, -y, -z' '1/2-x,1/2+y, +z' ' +x,1/2-y,1/2+z' '1/2+x, +y,1/2-z' #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_crystal_density_diffrn 1.869 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 785.38 _chemical_formula_analytical ? _chemical_formula_sum 'C26 H33 Cl2 P Ru Se3 ' _chemical_formula_moiety 'C26 H33 Cl2 P Ru Se3 ' _chemical_formula_structural '[RuCl2(PPh3){MeC(CH2SeMe)3}]' _chemical_compound_source ? _exptl_crystal_F_000 3072.00 _exptl_absorpt_coefficient_mu 4.739 _exptl_absorpt_correction_type none _exptl_special_details ; The scan width was (1.00+0.35tan\q)\% with an \w scan speed of 0\% per minute (up to 5 scans to achieve I/\s(I) > 15). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #------------------------------------------------------------------------------ _diffrn_ambient_temperature 150.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.56 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 -6 4 5 0 -2 0 -8 -2 _diffrn_reflns_number 5533 _reflns_number_total 5461 _reflns_number_gt 2695 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 92.17384 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.05130 _diffrn_orient_matrix_UB_12 -0.02212 _diffrn_orient_matrix_UB_13 -0.01840 _diffrn_orient_matrix_UB_21 0.03184 _diffrn_orient_matrix_UB_22 0.03869 _diffrn_orient_matrix_UB_23 -0.00104 _diffrn_orient_matrix_UB_31 0.01602 _diffrn_orient_matrix_UB_32 -0.00601 _diffrn_orient_matrix_UB_33 0.06103 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 208 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 264 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; P 0 8 0.090 0.095 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 16 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Se 0 24 -0.178 2.223 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ru 0 8 -1.420 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Ru(1) 0.22530(4) 0.09859(3) 0.15662(4) 0.0142(2) 1.000 . Uani d ? Se(1) 0.16046(5) 0.15329(4) 0.27319(5) 0.0214(2) 1.000 . Uani d ? Se(2) 0.08888(5) 0.06141(4) 0.11508(5) 0.0219(2) 1.000 . Uani d ? Se(3) 0.24999(6) 0.01487(4) 0.25916(5) 0.0222(2) 1.000 . Uani d ? Cl(1) 0.2892(1) 0.02963(9) 0.0534(1) 0.0218(5) 1.000 . Uani d ? Cl(2) 0.3595(1) 0.13656(9) 0.2100(1) 0.0243(6) 1.000 . Uani d ? P(1) 0.2247(1) 0.17323(9) 0.0519(1) 0.0168(6) 1.000 . Uani d ? C(1) 0.1396(5) 0.1669(3) -0.0262(5) 0.020(2) 1.000 . Uani d ? C(2) 0.0613(5) 0.1912(4) -0.0122(6) 0.028(3) 1.000 . Uani d ? C(3) -0.0018(6) 0.1842(4) -0.0714(7) 0.042(3) 1.000 . Uani d ? C(4) 0.0085(6) 0.1499(4) -0.1431(6) 0.037(3) 1.000 . Uani d ? C(5) 0.0861(6) 0.1241(4) -0.1570(6) 0.036(3) 1.000 . Uani d ? C(6) 0.1512(6) 0.1311(4) -0.0991(5) 0.030(3) 1.000 . Uani d ? C(7) 0.3186(5) 0.1789(4) -0.0177(5) 0.021(2) 1.000 . Uani d ? C(8) 0.3193(6) 0.2172(4) -0.0881(5) 0.032(3) 1.000 . Uani d ? C(9) 0.3886(6) 0.2214(4) -0.1393(6) 0.036(3) 1.000 . Uani d ? C(10) 0.4583(6) 0.1875(4) -0.1225(6) 0.034(3) 1.000 . Uani d ? C(11) 0.4596(5) 0.1516(4) -0.0515(6) 0.031(3) 1.000 . Uani d ? C(12) 0.3905(6) 0.1470(4) 0.0000(5) 0.023(2) 1.000 . Uani d ? C(13) 0.2184(5) 0.2530(4) 0.0855(5) 0.022(2) 1.000 . Uani d ? C(14) 0.1866(6) 0.2987(4) 0.0330(6) 0.031(3) 1.000 . Uani d ? C(15) 0.1894(6) 0.3578(4) 0.0607(6) 0.036(3) 1.000 . Uani d ? C(16) 0.2221(6) 0.3718(3) 0.1379(6) 0.030(3) 1.000 . Uani d ? C(17) 0.2552(6) 0.3289(4) 0.1893(5) 0.034(3) 1.000 . Uani d ? C(18) 0.2532(5) 0.2691(4) 0.1630(5) 0.028(2) 1.000 . Uani d ? C(19) 0.0652(5) 0.2004(4) 0.2348(6) 0.033(3) 1.000 . Uani d ? C(20) 0.0929(5) 0.0950(4) 0.3406(5) 0.026(2) 1.000 . Uani d ? C(21) 0.0690(5) 0.0333(4) 0.3040(5) 0.024(2) 1.000 . Uani d ? C(22) 0.0263(5) 0.0389(3) 0.2188(5) 0.022(2) 1.000 . Uani d ? C(23) 0.0971(6) -0.0196(4) 0.0698(6) 0.037(3) 1.000 . Uani d ? C(24) 0.2964(6) 0.0472(5) 0.3650(5) 0.038(3) 1.000 . Uani d ? C(25) 0.1422(5) -0.0121(4) 0.3049(5) 0.025(2) 1.000 . Uani d ? C(26) 0.0037(6) 0.0076(4) 0.3676(6) 0.037(3) 1.000 . Uani d ? H(1) 0.0509 0.2130 0.0390 0.034 1.000 . Uiso c ? H(2) -0.0538 0.2038 -0.0619 0.050 1.000 . Uiso c ? H(3) -0.0362 0.1442 -0.1822 0.045 1.000 . Uiso c ? H(4) 0.0950 0.1010 -0.2074 0.044 1.000 . Uiso c ? H(5) 0.2035 0.1120 -0.1088 0.037 1.000 . Uiso c ? H(6) 0.2710 0.2404 -0.1009 0.037 1.000 . Uiso c ? H(7) 0.3883 0.2483 -0.1867 0.043 1.000 . Uiso c ? H(8) 0.5052 0.1888 -0.1595 0.041 1.000 . Uiso c ? H(9) 0.5089 0.1298 -0.0377 0.036 1.000 . Uiso c ? H(10) 0.3921 0.1213 0.0487 0.028 1.000 . Uiso c ? H(11) 0.1634 0.2893 -0.0211 0.038 1.000 . Uiso c ? H(12) 0.1679 0.3889 0.0253 0.043 1.000 . Uiso c ? H(13) 0.2217 0.4126 0.1563 0.037 1.000 . Uiso c ? H(14) 0.2794 0.3394 0.2429 0.041 1.000 . Uiso c ? H(15) 0.2764 0.2388 0.1985 0.033 1.000 . Uiso c ? H(16) 0.0841 0.2320 0.1985 0.040 1.000 . Uiso c ? H(17) 0.0280 0.1752 0.2034 0.040 1.000 . Uiso c ? H(18) 0.0369 0.2169 0.2822 0.040 1.000 . Uiso c ? H(19) 0.0420 0.1147 0.3548 0.033 1.000 . Uiso c ? H(20) 0.1235 0.0874 0.3919 0.033 1.000 . Uiso c ? H(21) 0.0014 0.0013 0.2068 0.026 1.000 . Uiso c ? H(22) -0.0160 0.0687 0.2251 0.026 1.000 . Uiso c ? H(23) 0.0428 -0.0350 0.0591 0.045 1.000 . Uiso c ? H(24) 0.1277 -0.0188 0.0173 0.045 1.000 . Uiso c ? H(25) 0.1253 -0.0447 0.1091 0.045 1.000 . Uiso c ? H(26) 0.2612 0.0781 0.3857 0.046 1.000 . Uiso c ? H(27) 0.3506 0.0627 0.3544 0.046 1.000 . Uiso c ? H(28) 0.2999 0.0157 0.4061 0.046 1.000 . Uiso c ? H(29) 0.1512 -0.0237 0.3624 0.029 1.000 . Uiso c ? H(30) 0.1251 -0.0459 0.2724 0.029 1.000 . Uiso c ? H(31) 0.0280 0.0036 0.4223 0.044 1.000 . Uiso c ? H(32) -0.0142 -0.0309 0.3479 0.044 1.000 . Uiso c ? H(33) -0.0430 0.0338 0.3703 0.044 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ru(1) 0.0155(3) 0.0144(3) 0.0127(3) 0.0002(3) -0.0004(3) 0.0002(3) Se(1) 0.0263(5) 0.0205(4) 0.0173(4) 0.0037(4) 0.0020(4) -0.0031(4) Se(2) 0.0192(5) 0.0262(5) 0.0204(4) -0.0045(4) -0.0020(4) 0.0046(4) Se(3) 0.0250(4) 0.0223(4) 0.0193(4) 0.0062(4) 0.0030(4) 0.0062(4) Cl(1) 0.025(1) 0.020(1) 0.021(1) -0.0017(9) 0.0017(9) -0.0039(9) Cl(2) 0.021(1) 0.025(1) 0.027(1) 0.0000(9) -0.0058(9) -0.0010(9) P(1) 0.020(1) 0.015(1) 0.015(1) -0.0008(9) -0.0020(9) 0.0007(9) C(1) 0.026(5) 0.016(5) 0.017(5) -0.002(4) -0.002(4) 0.006(4) C(2) 0.027(5) 0.025(5) 0.032(6) -0.002(4) 0.000(4) 0.000(4) C(3) 0.027(5) 0.043(6) 0.056(7) 0.001(5) -0.009(5) 0.020(5) C(4) 0.039(6) 0.042(6) 0.029(5) -0.022(5) -0.016(5) 0.004(5) C(5) 0.053(7) 0.038(6) 0.018(5) -0.030(5) -0.003(5) -0.001(5) C(6) 0.028(5) 0.035(6) 0.028(5) -0.003(5) 0.000(4) -0.004(4) C(7) 0.018(5) 0.022(5) 0.023(5) -0.008(4) 0.004(4) -0.004(4) C(8) 0.034(6) 0.044(6) 0.017(5) -0.003(5) -0.004(4) 0.007(4) C(9) 0.029(6) 0.051(6) 0.028(6) -0.005(5) 0.006(4) 0.010(5) C(10) 0.032(6) 0.046(6) 0.026(5) -0.021(5) 0.011(4) -0.007(5) C(11) 0.024(5) 0.027(5) 0.041(6) -0.002(4) 0.005(4) 0.001(5) C(12) 0.030(5) 0.020(5) 0.020(5) -0.001(4) 0.004(4) 0.005(4) C(13) 0.033(5) 0.014(4) 0.018(4) -0.003(4) -0.001(4) 0.000(4) C(14) 0.042(6) 0.020(5) 0.033(6) 0.006(4) -0.013(5) 0.003(4) C(15) 0.046(6) 0.023(5) 0.040(6) 0.002(5) -0.010(5) 0.010(5) C(16) 0.043(6) 0.010(4) 0.037(6) 0.004(4) 0.004(5) 0.003(4) C(17) 0.047(6) 0.026(5) 0.030(5) -0.009(5) -0.003(5) -0.006(4) C(18) 0.035(5) 0.016(4) 0.032(5) 0.001(4) -0.004(5) 0.005(4) C(19) 0.030(5) 0.023(5) 0.044(6) 0.013(4) 0.009(5) 0.005(5) C(20) 0.029(5) 0.034(5) 0.016(5) 0.008(5) 0.007(4) 0.001(4) C(21) 0.027(5) 0.021(5) 0.022(5) 0.003(4) 0.002(4) 0.001(4) C(22) 0.024(5) 0.018(4) 0.023(5) 0.004(4) 0.000(4) 0.000(4) C(23) 0.031(6) 0.046(6) 0.036(6) -0.019(5) 0.006(4) -0.009(5) C(24) 0.027(5) 0.067(7) 0.019(5) 0.008(5) -0.008(4) 0.004(5) C(25) 0.033(5) 0.021(5) 0.021(4) -0.005(4) 0.006(4) 0.006(4) C(26) 0.038(6) 0.035(5) 0.037(6) -0.004(5) 0.021(5) 0.006(5) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) +0.00009|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef - _refine_ls_abs_structure_details - _refine_ls_abs_structure_Flack - _refine_ls_number_reflns 2695 _refine_ls_number_parameters 298 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0357 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0372 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.263 _refine_ls_shift/su_max 41.1010 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.68 _refine_diff_density_max 0.63 #------------------------------------------------------------------------------ loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ru(1) Se(1) 2.429(1) . . yes Ru(1) Se(2) 2.423(1) . . yes Ru(1) Se(3) 2.492(1) . . yes Ru(1) Cl(1) 2.453(2) . . yes Ru(1) Cl(2) 2.454(2) . . yes Ru(1) P(1) 2.336(2) . . yes Se(1) C(19) 1.945(8) . . yes Se(1) C(20) 1.992(8) . . yes Se(2) C(22) 1.974(8) . . yes Se(2) C(23) 1.941(9) . . yes Se(3) C(24) 1.955(9) . . yes Se(3) C(25) 1.961(8) . . yes P(1) C(1) 1.837(8) . . yes P(1) C(7) 1.860(8) . . yes P(1) C(13) 1.854(8) . . yes C(1) C(2) 1.38(1) . . yes C(1) C(6) 1.40(1) . . yes C(2) C(3) 1.38(1) . . yes C(2) H(1) 0.95 . . no C(3) C(4) 1.37(1) . . yes C(3) H(2) 0.95 . . no C(4) C(5) 1.39(1) . . yes C(4) H(3) 0.95 . . no C(5) C(6) 1.39(1) . . yes C(5) H(4) 0.95 . . no C(6) H(5) 0.95 . . no C(7) C(8) 1.39(1) . . yes C(7) C(12) 1.38(1) . . yes C(8) C(9) 1.37(1) . . yes C(8) H(6) 0.95 . . no C(9) C(10) 1.37(1) . . yes C(9) H(7) 0.96 . . no C(10) C(11) 1.37(1) . . yes C(10) H(8) 0.95 . . no C(11) C(12) 1.37(1) . . yes C(11) H(9) 0.95 . . no C(12) H(10) 0.95 . . no C(13) C(14) 1.40(1) . . yes C(13) C(18) 1.38(1) . . yes C(14) C(15) 1.38(1) . . yes C(14) H(11) 0.95 . . no C(15) C(16) 1.35(1) . . yes C(15) H(12) 0.95 . . no C(16) C(17) 1.36(1) . . yes C(16) H(13) 0.95 . . no C(17) C(18) 1.39(1) . . yes C(17) H(14) 0.95 . . no C(18) H(15) 0.95 . . no C(19) H(16) 0.95 . . no C(19) H(17) 0.95 . . no C(19) H(18) 0.94 . . no C(20) C(21) 1.54(1) . . yes C(20) H(19) 0.95 . . no C(20) H(20) 0.96 . . no C(21) C(22) 1.51(1) . . yes C(21) C(25) 1.55(1) . . yes C(21) C(26) 1.55(1) . . yes C(22) H(21) 0.95 . . no C(22) H(22) 0.95 . . no C(23) H(23) 0.95 . . no C(23) H(24) 0.96 . . no C(23) H(25) 0.95 . . no C(24) H(26) 0.95 . . no C(24) H(27) 0.95 . . no C(24) H(28) 0.95 . . no C(25) H(29) 0.95 . . no C(25) H(30) 0.95 . . no C(26) H(31) 0.95 . . no C(26) H(32) 0.95 . . no C(26) H(33) 0.95 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Se(1) Ru(1) Se(2) 89.34(4) . . . yes Se(1) Ru(1) Se(3) 87.47(3) . . . yes Se(1) Ru(1) Cl(1) 171.07(6) . . . yes Se(1) Ru(1) Cl(2) 86.83(6) . . . yes Se(1) Ru(1) P(1) 99.91(6) . . . yes Se(2) Ru(1) Se(3) 93.53(4) . . . yes Se(2) Ru(1) Cl(1) 89.13(6) . . . yes Se(2) Ru(1) Cl(2) 175.60(6) . . . yes Se(2) Ru(1) P(1) 92.86(6) . . . yes Se(3) Ru(1) Cl(1) 83.85(5) . . . yes Se(3) Ru(1) Cl(2) 84.15(6) . . . yes Se(3) Ru(1) P(1) 170.29(6) . . . yes Cl(1) Ru(1) Cl(2) 94.33(7) . . . yes Cl(1) Ru(1) P(1) 88.95(7) . . . yes Cl(2) Ru(1) P(1) 89.94(7) . . . yes Ru(1) Se(1) C(19) 111.8(3) . . . yes Ru(1) Se(1) C(20) 107.8(2) . . . yes C(19) Se(1) C(20) 95.2(3) . . . yes Ru(1) Se(2) C(22) 108.8(2) . . . yes Ru(1) Se(2) C(23) 110.7(3) . . . yes C(22) Se(2) C(23) 95.8(3) . . . yes Ru(1) Se(3) C(24) 109.5(3) . . . yes Ru(1) Se(3) C(25) 108.9(2) . . . yes C(24) Se(3) C(25) 97.8(4) . . . yes Ru(1) P(1) C(1) 114.6(3) . . . yes Ru(1) P(1) C(7) 117.2(3) . . . yes Ru(1) P(1) C(13) 118.7(3) . . . yes C(1) P(1) C(7) 102.3(4) . . . yes C(1) P(1) C(13) 102.9(4) . . . yes C(7) P(1) C(13) 98.4(4) . . . yes P(1) C(1) C(2) 122.4(6) . . . yes P(1) C(1) C(6) 119.3(6) . . . yes C(2) C(1) C(6) 118.0(8) . . . yes C(1) C(2) C(3) 120.8(9) . . . yes C(1) C(2) H(1) 119.5 . . . no C(3) C(2) H(1) 119.7 . . . no C(2) C(3) C(4) 122(1) . . . yes C(2) C(3) H(2) 118.9 . . . no C(4) C(3) H(2) 119.3 . . . no C(3) C(4) C(5) 117.9(9) . . . yes C(3) C(4) H(3) 121.0 . . . no C(5) C(4) H(3) 121.1 . . . no C(4) C(5) C(6) 121.5(8) . . . yes C(4) C(5) H(4) 119.2 . . . no C(6) C(5) H(4) 119.3 . . . no C(1) C(6) C(5) 119.8(8) . . . yes C(1) C(6) H(5) 119.9 . . . no C(5) C(6) H(5) 120.3 . . . no P(1) C(7) C(8) 120.8(7) . . . yes P(1) C(7) C(12) 121.4(6) . . . yes C(8) C(7) C(12) 117.8(8) . . . yes C(7) C(8) C(9) 120.8(9) . . . yes C(7) C(8) H(6) 119.6 . . . no C(9) C(8) H(6) 119.7 . . . no C(8) C(9) C(10) 120.5(8) . . . yes C(8) C(9) H(7) 119.7 . . . no C(10) C(9) H(7) 119.8 . . . no C(9) C(10) C(11) 119.2(8) . . . yes C(9) C(10) H(8) 120.5 . . . no C(11) C(10) H(8) 120.3 . . . no C(10) C(11) C(12) 120.6(9) . . . yes C(10) C(11) H(9) 119.7 . . . no C(12) C(11) H(9) 119.7 . . . no C(7) C(12) C(11) 121.0(8) . . . yes C(7) C(12) H(10) 119.4 . . . no C(11) C(12) H(10) 119.6 . . . no P(1) C(13) C(14) 123.1(6) . . . yes P(1) C(13) C(18) 118.4(6) . . . yes C(14) C(13) C(18) 118.2(8) . . . yes C(13) C(14) C(15) 119.5(8) . . . yes C(13) C(14) H(11) 120.3 . . . no C(15) C(14) H(11) 120.2 . . . no C(14) C(15) C(16) 120.7(8) . . . yes C(14) C(15) H(12) 119.6 . . . no C(16) C(15) H(12) 119.6 . . . no C(15) C(16) C(17) 121.3(8) . . . yes C(15) C(16) H(13) 119.3 . . . no C(17) C(16) H(13) 119.4 . . . no C(16) C(17) C(18) 119.1(8) . . . yes C(16) C(17) H(14) 120.6 . . . no C(18) C(17) H(14) 120.3 . . . no C(13) C(18) C(17) 121.1(8) . . . yes C(13) C(18) H(15) 119.3 . . . no C(17) C(18) H(15) 119.6 . . . no Se(1) C(19) H(16) 109.5 . . . no Se(1) C(19) H(17) 109.4 . . . no Se(1) C(19) H(18) 109.9 . . . no H(16) C(19) H(17) 108.8 . . . no H(16) C(19) H(18) 109.6 . . . no H(17) C(19) H(18) 109.6 . . . no Se(1) C(20) C(21) 121.2(6) . . . yes Se(1) C(20) H(19) 106.7 . . . no Se(1) C(20) H(20) 106.5 . . . no C(21) C(20) H(19) 106.6 . . . no C(21) C(20) H(20) 106.6 . . . no H(19) C(20) H(20) 108.8 . . . no C(20) C(21) C(22) 111.7(7) . . . yes C(20) C(21) C(25) 112.9(7) . . . yes C(20) C(21) C(26) 104.9(7) . . . yes C(22) C(21) C(25) 113.9(7) . . . yes C(22) C(21) C(26) 107.2(7) . . . yes C(25) C(21) C(26) 105.4(7) . . . yes Se(2) C(22) C(21) 121.5(6) . . . yes Se(2) C(22) H(21) 106.0 . . . no Se(2) C(22) H(22) 105.7 . . . no C(21) C(22) H(21) 107.0 . . . no C(21) C(22) H(22) 106.7 . . . no H(21) C(22) H(22) 109.7 . . . no Se(2) C(23) H(23) 109.8 . . . no Se(2) C(23) H(24) 109.4 . . . no Se(2) C(23) H(25) 109.9 . . . no H(23) C(23) H(24) 108.9 . . . no H(23) C(23) H(25) 109.8 . . . no H(24) C(23) H(25) 109.1 . . . no Se(3) C(24) H(26) 109.5 . . . no Se(3) C(24) H(27) 109.4 . . . no Se(3) C(24) H(28) 109.1 . . . no H(26) C(24) H(27) 110.0 . . . no H(26) C(24) H(28) 109.6 . . . no H(27) C(24) H(28) 109.3 . . . no Se(3) C(25) C(21) 117.7(5) . . . yes Se(3) C(25) H(29) 107.4 . . . no Se(3) C(25) H(30) 107.5 . . . no C(21) C(25) H(29) 107.5 . . . no C(21) C(25) H(30) 107.0 . . . no H(29) C(25) H(30) 109.6 . . . no C(21) C(26) H(31) 109.9 . . . no C(21) C(26) H(32) 109.0 . . . no C(21) C(26) H(33) 109.3 . . . no H(31) C(26) H(32) 109.5 . . . no H(31) C(26) H(33) 109.9 . . . no H(32) C(26) H(33) 109.3 . . . no #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Se(3) H(13) 2.8252 . 6_545 no Cl(1) H(28) 2.8960 . 4_554 no Cl(1) H(33) 2.9418 . 8 no Cl(2) H(22) 2.6987 . 8 no Cl(2) H(33) 3.0394 . 8 no C(4) H(23) 2.9899 . 5 no C(4) C(23) 3.55(1) . 5 no C(8) H(14) 3.0039 . 7_554 no C(9) H(14) 2.8801 . 7_554 no C(10) H(16) 2.9460 . 2 no C(10) H(1) 2.9676 . 2 no C(10) C(19) 3.50(1) . 2 no C(15) H(9) 2.9238 . 2_455 no C(19) H(8) 2.8959 . 2_455 no C(23) H(28) 3.0517 . 4_554 no C(24) H(24) 2.7543 . 4 no H(7) H(15) 2.5554 . 7_554 no H(8) H(16) 2.2514 . 2 no H(9) H(12) 2.5849 . 2 no H(10) H(33) 2.5445 . 8 no H(12) H(20) 2.2719 . 7_554 no H(22) H(27) 2.4749 . 8_455 no H(24) H(28) 2.0951 . 4_554 no H(31) H(31) 2.6022 . 5_556 no #------------------------------------------------------------------------------